Gaussian 09 GINC-KIMIK2033 CBGUSER 000251800 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 321.6724999999998 0 1 AuxInfo=1/0/N:15,12,10,11,8,9,18,19,22,23,16,17,20,21,13,7,5,14,24,6,1,4,2,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,18.3,19.3/rA:54ClOONCCCCCCCCCC3CCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s5;s8;s9;s10s11;s4s7;s6;s7;s4;s4;s14;s14;s3s16;s3s17;s18;s19;s1s22s23;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s2;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21195.inp" -scrdir="/scratch/" chk=000251800.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 000251800 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 35 16 16 14 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 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 2 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 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 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 R55 R56 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 6 42 20 21 13 16 17 6 8 9 25 7 14 13 15 26 10 27 28 11 29 30 12 31 32 12 33 34 35 36 37 38 18 19 39 40 41 20 43 44 21 45 46 22 47 23 48 49 50 51 52 24 53 24 54 1.7281 1.4511 0.9805 1.4426 1.4427 1.4998 1.4996 1.4993 1.5607 1.5416 1.542 1.1179 1.5625 1.5229 1.5475 1.5301 1.1215 1.5328 1.1085 1.1074 1.5337 1.1156 1.1087 1.534 1.1066 1.1068 1.5341 1.1072 1.1064 1.1058 1.1069 1.112 1.1115 1.403 1.405 1.0986 1.0954 1.0966 1.536 1.1188 1.1112 1.5378 1.1108 1.1112 1.3978 1.0895 1.3962 1.0954 1.1036 1.1043 1.1044 1.1037 1.3955 1.0891 1.3964 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 20 13 13 16 6 6 6 8 8 9 2 2 2 5 5 7 6 6 6 13 13 15 5 5 5 10 10 27 5 5 5 11 11 29 8 8 8 12 12 31 9 9 9 12 12 33 10 10 10 11 11 35 4 4 4 7 7 37 6 6 18 7 7 7 39 39 40 4 4 4 20 20 43 4 4 4 21 21 45 14 14 22 14 14 23 3 3 3 16 16 49 3 3 3 17 17 51 18 18 24 19 19 24 1 1 22 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 42 21 16 17 17 8 9 25 9 25 25 5 7 14 7 14 14 13 15 26 15 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 7 37 38 37 38 38 18 19 19 39 40 41 40 41 41 20 43 44 43 44 44 21 45 46 45 46 46 22 47 47 23 48 48 16 49 50 49 50 50 17 51 52 51 52 52 24 53 53 24 54 54 22 23 23 110.3675 112.3172 111.0483 111.6413 109.7708 109.9975 111.3997 108.1506 110.3919 108.6612 108.1533 108.5594 106.2291 104.3267 113.2751 112.1347 111.6874 112.5152 110.617 107.0626 110.8027 108.5539 107.0451 111.7681 109.4624 110.0715 110.2294 109.6838 105.4337 111.7013 110.0397 109.6616 109.158 109.754 106.3828 111.3769 109.6566 109.9386 109.9442 109.8414 105.9384 111.4667 109.8204 109.7593 109.6521 109.9313 106.0668 110.8099 110.1 109.8047 110.0504 109.9 106.0673 107.9408 112.5458 110.4515 110.9657 109.3472 105.5677 120.8606 119.6366 119.4989 110.6656 112.3942 110.508 107.1249 108.1283 107.8478 108.4201 108.2347 113.0768 110.2619 109.6867 107.1416 108.4106 113.113 108.3052 109.7956 109.6581 107.5125 120.5438 120.4371 119.0179 120.6165 119.2933 120.0896 110.2941 102.4245 108.9865 112.3903 111.8247 110.4891 110.7426 108.9044 102.376 111.6651 112.2636 110.4761 118.7029 120.6479 120.6491 118.6407 120.6669 120.6924 118.9642 119.0393 121.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 42 21 21 21 20 20 20 16 16 16 17 17 17 13 13 13 17 17 17 13 13 13 16 16 16 8 8 8 9 9 9 25 25 25 6 6 6 9 9 9 25 25 25 6 6 6 8 8 8 25 25 25 2 2 2 5 5 5 14 14 14 2 2 5 5 7 7 6 6 6 15 15 15 26 26 26 6 6 6 13 13 13 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 6 6 19 19 6 6 18 18 4 4 4 43 43 43 44 44 44 4 4 4 45 45 45 46 46 46 14 14 47 47 14 14 48 48 18 18 53 53 19 19 54 54 2 2 2 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 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 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 6 6 6 20 20 20 21 21 21 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 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 12 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 5 7 14 16 49 50 17 51 52 7 37 38 7 37 38 20 43 44 20 43 44 21 45 46 21 45 46 2 7 14 2 7 14 2 7 14 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 13 15 26 13 15 26 13 15 26 18 19 18 19 18 19 4 37 38 4 37 38 4 37 38 39 40 41 39 40 41 39 40 41 12 31 32 12 31 32 12 31 32 12 33 34 12 33 34 12 33 34 11 35 36 11 35 36 11 35 36 10 35 36 10 35 36 10 35 36 22 47 22 47 23 48 23 48 3 49 50 3 49 50 3 49 50 3 51 52 3 51 52 3 51 52 24 53 24 53 24 54 24 54 1 23 1 23 1 22 1 22 -45.1323 76.9984 -164.8653 -58.6635 -178.4873 64.4576 58.2852 -64.8744 178.1441 -94.2529 28.5421 146.2491 142.8853 -94.3197 23.3874 176.2346 56.6284 -61.9052 -59.8312 -179.4374 62.0289 -177.2093 60.775 -58.2905 59.2032 -62.8125 178.122 -59.453 -177.1859 55.2783 63.2898 -54.4432 178.021 -177.984 64.2831 -63.2527 178.1235 55.7112 -59.7323 54.7891 -67.6232 176.9333 -63.6601 173.9276 58.4841 -177.1813 61.4103 -55.2785 -54.6652 -176.0735 67.2377 64.094 -57.3144 -174.0032 -177.77 57.7088 -58.5911 -58.6872 176.7916 60.4916 69.0818 -55.4394 -171.7394 167.3707 -13.3476 50.0788 -130.6396 -78.2994 100.9823 145.9219 22.1661 -93.8834 -89.6592 146.5849 30.5355 27.6165 -96.1393 147.8112 -52.4134 67.3087 -172.1576 -177.9056 -58.1835 62.3502 63.8974 -176.3805 -55.8468 -55.7902 -177.7141 66.197 66.1823 -55.7416 -171.8305 -178.1565 59.9196 -56.1693 55.6353 -66.0912 177.6733 177.5527 55.8262 -60.4093 -66.2143 172.0592 55.8237 55.6263 177.6076 -65.9674 177.3835 -60.6352 55.7898 -66.4172 55.5642 171.9892 -55.5912 -177.6015 65.9464 66.2328 -55.7775 -172.2296 -177.5298 60.4599 -55.9921 178.9938 -1.4119 -0.2888 179.3055 -179.1123 1.1717 0.1793 -179.5367 58.5588 172.1646 -62.891 176.8861 -69.5081 55.4363 -65.3545 48.2513 173.1956 -57.5751 63.9736 -171.3213 66.447 -172.0043 -47.2992 -175.6364 -54.0878 70.6174 0.1483 -179.9798 -179.4517 0.4202 0.0669 -179.9188 179.7807 -0.2051 -179.9538 0.1058 0.1743 -179.7661 179.847 -0.2127 -0.1673 179.773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 21736 NPrTT= 107546 LenC2= 18971 LenP2D= 58637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.20D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00301 0.00364 0.00459 0.00486 0.00494 0.00581 0.00584 0.00625 0.00721 0.00743 0.00943 0.01180 0.01642 0.01801 0.01869 0.01942 0.02063 0.02086 0.02112 0.02134 0.02138 0.02139 0.02144 0.02195 0.03090 0.03382 0.03626 0.03639 0.03852 0.04114 0.04332 0.04459 0.04607 0.04754 0.04797 0.04834 0.04923 0.05005 0.05113 0.05231 0.05356 0.05466 0.05471 0.05496 0.05572 0.05656 0.05685 0.05784 0.06021 0.06212 0.06265 0.06515 0.07741 0.07972 0.08113 0.08142 0.08170 0.08181 0.08371 0.08622 0.08729 0.08789 0.08901 0.09023 0.09176 0.09630 0.10830 0.11613 0.11703 0.12018 0.12071 0.12925 0.13390 0.14418 0.15132 0.15577 0.15862 0.15991 0.15997 0.16000 0.16002 0.16066 0.16088 0.16108 0.16148 0.17487 0.17804 0.18379 0.18967 0.20449 0.20944 0.21287 0.21397 0.22033 0.22634 0.23761 0.25000 0.25296 0.25976 0.27029 0.27204 0.27569 0.27636 0.27694 0.28003 0.28114 0.28796 0.28849 0.28945 0.29246 0.29347 0.31104 0.31466 0.31664 0.31680 0.31914 0.32167 0.32264 0.32472 0.32487 0.32491 0.32659 0.32699 0.32785 0.32890 0.32907 0.32934 0.32941 0.32968 0.32988 0.33051 0.33189 0.33217 0.33250 0.33293 0.33300 0.33830 0.33859 0.33893 0.34171 0.34642 0.34856 0.34907 0.34932 0.36519 0.37939 0.38164 0.41363 0.41826 0.42966 0.45402 0.45565 0.46289 0.46985 0.51389 RFO step: Lambda=-9.86459322D-08. 1 2 0.00063673 0.00000055 0.00000053 0.00000001 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 R55 R56 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 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 3.45375 2.81260 1.87158 2.78059 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1.88183 1.92296 1.94703 1.89928 1.89894 1.90925 1.88577 2.11814 2.10525 2.05969 2.11637 2.07116 2.09559 1.94313 1.84187 1.91440 1.93913 1.90986 1.91447 1.93881 1.91403 1.84218 1.91212 1.94086 1.91477 2.07219 2.10721 2.10377 2.07451 2.10576 2.10292 2.07834 2.08341 2.12143 -1.10159 1.03966 3.10345 -1.01273 -3.11840 1.10372 1.01781 -1.09841 3.12337 -1.32548 0.84697 2.87832 2.77750 -1.33323 0.69812 3.09536 1.00672 -1.07231 -0.98941 -3.07805 1.12611 -3.07801 1.09413 -0.98480 0.99588 -1.11517 3.08908 -1.00465 -3.07180 1.00520 1.16975 -0.89740 -3.10358 -3.05469 1.16134 -1.04484 -3.11659 1.04606 -0.98313 0.95980 -1.16073 3.09326 -1.06271 3.09994 1.07075 3.13867 1.01224 -1.04888 -0.95564 -3.08207 1.14000 1.07174 -1.05469 -3.11580 -3.05191 1.03068 -0.99619 -0.96795 3.11463 1.08776 1.23833 -0.96227 -2.98914 2.92433 -0.23725 0.87958 -2.28201 -1.34879 1.77281 2.95609 0.78803 -1.25788 -1.10695 3.00817 0.96226 0.92604 -1.24203 2.99525 -0.93868 1.15956 -3.04679 3.10474 -1.08021 0.99662 1.06638 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-0.00003 -0.00004 0.00000 0.00006 0.00005 -0.00006 0.00001 -0.00006 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00008 0.00002 0.00002 0.00003 -0.00002 0.00003 -0.00008 0.00001 0.00001 0.00001 0.00001 0.00005 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00333 -0.00324 -0.00326 0.00003 0.00003 -0.00003 -0.00004 0.00000 -0.00006 0.00018 -0.00002 0.00012 0.00009 -0.00011 0.00003 -0.00033 -0.00041 -0.00035 -0.00018 -0.00026 -0.00020 0.00034 0.00038 0.00038 0.00017 0.00020 0.00021 -0.00034 -0.00034 -0.00051 -0.00060 -0.00059 -0.00076 -0.00047 -0.00047 -0.00064 0.00000 0.00001 -0.00006 0.00021 0.00022 0.00015 0.00019 0.00020 0.00013 -0.00021 -0.00029 -0.00029 -0.00031 -0.00039 -0.00039 -0.00034 -0.00042 -0.00043 -0.00014 -0.00007 -0.00004 -0.00016 -0.00009 -0.00006 0.00000 0.00007 0.00009 0.00025 0.00041 0.00037 0.00053 0.00017 0.00034 -0.00037 -0.00026 -0.00014 -0.00048 -0.00037 -0.00026 -0.00041 -0.00030 -0.00019 0.00010 -0.00002 -0.00011 0.00020 0.00009 0.00000 0.00007 -0.00004 -0.00013 -0.00012 -0.00012 -0.00009 -0.00023 -0.00023 -0.00020 -0.00018 -0.00018 -0.00016 0.00013 0.00010 0.00007 0.00028 0.00025 0.00021 0.00042 0.00039 0.00036 -0.00007 -0.00002 -0.00004 -0.00005 0.00000 -0.00002 -0.00009 -0.00004 -0.00006 0.00014 0.00014 0.00012 0.00012 0.00012 0.00010 0.00019 0.00019 0.00017 0.00018 0.00013 0.00002 -0.00003 -0.00019 -0.00014 -0.00003 0.00002 0.00003 0.00002 0.00007 0.00005 0.00004 0.00009 0.00003 0.00002 0.00007 -0.00005 -0.00009 -0.00002 -0.00002 -0.00005 0.00002 -0.00012 -0.00016 -0.00008 -0.00003 0.00007 0.00002 0.00012 0.00005 0.00008 -0.00001 0.00002 0.00004 0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00008 -0.00009 3.45395 2.81271 1.87156 2.78064 2.78334 2.80744 2.80706 2.81051 2.97932 2.93607 2.93607 2.09856 2.99318 2.90532 2.93461 2.91939 2.10067 2.92279 2.09347 2.08930 2.92770 2.09089 2.10261 2.92057 2.09232 2.09843 2.91989 2.09767 2.09262 2.09233 2.09729 2.11545 2.09068 2.68186 2.67804 2.08498 2.08833 2.08497 2.90597 2.08994 2.11874 2.90399 2.11655 2.09073 2.66904 2.06972 2.66997 2.06402 2.08369 2.10059 2.10029 2.08346 2.65889 2.06709 2.65824 2.06751 1.87804 1.90838 1.97323 1.95391 1.91998 1.94545 1.97680 1.87957 1.91834 1.87310 1.86545 1.89210 1.86282 1.83520 1.98213 1.94163 1.94145 1.99342 1.95794 1.83459 1.92038 1.87921 1.87052 1.95351 1.89811 1.91898 1.91651 1.91527 1.85900 1.95253 1.93686 1.91391 1.90053 1.88864 1.86885 1.94718 1.91357 1.91084 1.92450 1.90413 1.86158 1.94913 1.90139 1.91473 1.90359 1.92945 1.86330 1.93015 1.92893 1.90645 1.92388 1.90780 1.86534 1.96788 1.92575 1.87277 1.93357 1.88996 1.86987 2.11383 2.10548 2.06371 1.93900 1.94060 1.90666 1.88353 1.90961 1.88337 1.92475 1.91349 1.94029 1.89749 1.90505 1.88179 1.92296 1.94709 1.89933 1.89887 1.90926 1.88571 2.11813 2.10526 2.05969 2.11639 2.07112 2.09563 1.94305 1.84189 1.91442 1.93915 1.90984 1.91450 1.93873 1.91404 1.84218 1.91213 1.94087 1.91481 2.07218 2.10724 2.10375 2.07449 2.10577 2.10292 2.07833 2.08339 2.12146 -1.10492 1.03642 3.10019 -1.01270 -3.11837 1.10369 1.01777 -1.09841 3.12331 -1.32530 0.84695 2.87843 2.77760 -1.33334 0.69815 3.09503 1.00631 -1.07265 -0.98959 -3.07831 1.12591 -3.07767 1.09451 -0.98442 0.99604 -1.11497 3.08929 -1.00500 -3.07215 1.00469 1.16916 -0.89800 -3.10434 -3.05517 1.16087 -1.04548 -3.11659 1.04606 -0.98319 0.96001 -1.16052 3.09341 -1.06252 3.10014 1.07088 3.13846 1.01195 -1.04917 -0.95595 -3.08246 1.13961 1.07140 -1.05511 -3.11623 -3.05205 1.03060 -0.99624 -0.96811 3.11454 1.08770 1.23833 -0.96220 -2.98904 2.92458 -0.23684 0.87994 -2.28148 -1.34862 1.77314 2.95573 0.78777 -1.25802 -1.10743 3.00780 0.96201 0.92562 -1.24233 2.99506 -0.93858 1.15954 -3.04690 3.10494 -1.08013 0.99662 1.06645 -3.11861 -1.04186 -0.97852 -3.11560 1.13097 1.13137 -1.00571 -3.04232 -3.11405 1.03206 -1.00455 0.97276 -1.13099 3.11827 3.12001 1.01625 -1.01767 -1.13752 3.04191 1.00799 0.96513 3.10045 -1.13523 3.09592 -1.05195 0.99556 -1.14828 0.98704 3.03455 -0.96275 -3.10102 1.13680 1.13972 -0.99855 -3.04392 -3.09985 1.04507 -1.00030 3.11795 -0.03970 -0.00428 3.12126 -3.11967 0.03317 0.00266 -3.12769 1.00935 3.05685 -1.10970 3.10772 -1.12796 0.98867 -1.12702 0.92048 3.03712 -1.02009 1.09721 -3.06630 1.11953 -3.04635 -0.92668 -3.10732 -0.99002 1.12965 0.00131 3.13778 -3.12464 0.01184 0.00187 -3.13923 3.13206 -0.00904 3.14064 0.00344 0.00416 -3.13304 3.14099 -0.00501 -0.00109 3.13610 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000012 0.004393 0.000637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.531437e-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 R55 R56 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 6 42 20 21 13 16 17 6 8 9 25 7 14 13 15 26 10 27 28 11 29 30 12 31 32 12 33 34 35 36 37 38 18 19 39 40 41 20 43 44 21 45 46 22 47 23 48 49 50 51 52 24 53 24 54 1.8276 1.4884 0.9904 1.4714 1.4729 1.4857 1.4854 1.4873 1.5765 1.5537 1.5537 1.1105 1.5839 1.5374 1.5529 1.5449 1.1116 1.5466 1.1078 1.1056 1.5493 1.1065 1.1127 1.5455 1.1072 1.1104 1.5451 1.11 1.1074 1.1072 1.1098 1.1194 1.1063 1.4191 1.4172 1.1033 1.1051 1.1033 1.5378 1.106 1.1212 1.5367 1.12 1.1064 1.4124 1.0953 1.4129 1.0922 1.1026 1.1116 1.1114 1.1025 1.407 1.0939 1.4067 1.0941 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 20 13 13 16 6 6 6 8 8 9 2 2 2 5 5 7 6 6 6 13 13 15 5 5 5 10 10 27 5 5 5 11 11 29 8 8 8 12 12 31 9 9 9 12 12 33 10 10 10 11 11 35 4 4 4 7 7 37 6 6 18 7 7 7 39 39 40 4 4 4 20 20 43 4 4 4 21 21 45 14 14 22 14 14 23 3 3 3 16 16 49 3 3 3 17 17 51 18 18 24 19 19 24 1 1 22 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 42 21 16 17 17 8 9 25 9 25 25 5 7 14 7 14 14 13 15 26 15 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 7 37 38 37 38 38 18 19 19 39 40 41 40 41 41 20 43 44 43 44 44 21 45 46 45 46 46 22 47 47 23 48 48 16 49 50 49 50 50 17 51 52 51 52 52 24 53 53 24 54 54 22 23 23 107.6007 109.3383 113.051 111.9466 110.0093 111.4607 113.2683 107.6852 109.9236 107.3205 106.877 108.4122 106.7334 105.1565 113.5619 111.246 111.234 114.2181 112.1856 105.1134 110.0284 107.665 107.1731 111.9321 108.7588 109.9419 109.8034 109.7412 106.5108 111.8673 110.9689 109.6763 108.8942 108.2077 107.0708 111.5614 109.6398 109.4838 110.2676 109.0993 106.6615 111.6822 108.9423 109.7051 109.0634 110.5502 106.7578 110.589 110.5208 109.232 110.2279 109.3103 106.8761 112.742 110.3405 107.2925 110.7981 108.293 107.1318 121.1118 120.637 118.2416 111.0914 111.1979 109.2419 107.9212 109.407 107.909 110.2795 109.6362 111.1702 108.714 109.1528 107.8207 110.1775 111.5564 108.8209 108.8011 109.3919 108.0465 121.3605 120.622 118.0114 121.2593 118.6688 120.0687 111.3331 105.5317 109.687 111.1037 109.4267 109.6911 111.0856 109.666 105.5491 109.5564 111.203 109.7081 118.728 120.7342 120.5371 118.8604 120.6509 120.4887 119.0799 119.3704 121.5492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 42 42 21 21 21 20 20 20 16 16 16 17 17 17 13 13 13 17 17 17 13 13 13 16 16 16 8 8 8 9 9 9 25 25 25 6 6 6 9 9 9 25 25 25 6 6 6 8 8 8 25 25 25 2 2 2 5 5 5 14 14 14 2 2 5 5 7 7 6 6 6 15 15 15 26 26 26 6 6 6 13 13 13 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 6 6 19 19 6 6 18 18 4 4 4 43 43 43 44 44 44 4 4 4 45 45 45 46 46 46 14 14 47 47 14 14 48 48 18 18 53 53 19 19 54 2 2 2 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 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 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 6 6 6 20 20 20 21 21 21 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 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 12 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 5 7 14 16 49 50 17 51 52 7 37 38 7 37 38 20 43 44 20 43 44 21 45 46 21 45 46 2 7 14 2 7 14 2 7 14 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 13 15 26 13 15 26 13 15 26 18 19 18 19 18 19 4 37 38 4 37 38 4 37 38 39 40 41 39 40 41 39 40 41 12 31 32 12 31 32 12 31 32 12 33 34 12 33 34 12 33 34 11 35 36 11 35 36 11 35 36 10 35 36 10 35 36 10 35 36 22 47 22 47 23 48 23 48 3 49 50 3 49 50 3 49 50 3 51 52 3 51 52 3 51 52 24 53 24 53 24 54 24 54 1 23 1 23 1 22 1 -63.1166 59.5684 177.8146 -58.0249 -178.671 63.2383 58.316 -62.9343 178.9559 -75.9447 48.5275 164.9154 159.1391 -76.3887 39.9992 177.3508 57.6807 -61.4387 -56.6892 -176.3593 64.5213 -176.357 62.6888 -56.4252 57.0595 -63.8946 176.9914 -57.5622 -176.0014 57.5938 67.0218 -51.4174 -177.8221 -175.0211 66.5397 -59.865 -178.5677 59.9346 -56.3295 54.9925 -66.5052 177.2308 -60.8885 177.6137 61.3497 179.8325 57.9971 -60.0962 -54.7542 -176.5896 65.3171 61.4064 -60.4291 -178.5224 -174.8613 59.0534 -57.0777 -55.4597 178.455 62.3239 70.9513 -55.134 -171.2651 167.552 -13.5936 50.3961 -130.7495 -77.28 101.5744 169.3717 45.1509 -72.0712 -63.4234 172.3557 55.1336 53.058 -71.1628 171.6151 -53.7823 66.4378 -174.5685 177.8883 -61.8917 57.1021 61.0991 -178.6809 -59.6871 -56.0586 -178.5038 64.8053 64.8356 -57.6095 -174.3005 -178.4114 59.1434 -57.5475 55.7276 -64.807 178.66 178.7473 58.2128 -58.3203 -65.1994 174.2661 57.733 55.3014 177.6439 -65.0417 177.3855 -60.272 57.0424 -65.7867 56.5558 173.8702 -55.1693 -177.683 65.1271 65.2945 -57.2192 -174.4091 -177.6191 59.8673 -57.3227 178.6351 -2.2818 -0.2461 178.837 -178.7328 1.9087 0.1539 -179.2046 57.8298 175.1436 -63.5852 178.0565 -64.6297 56.6415 -64.5751 52.7386 174.0099 -58.4437 62.8709 -175.6851 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 321.6724999999998 AuxInfo=1/0/N:15,12,10,11,8,9,18,19,22,23,16,17,20,21,13,7,5,14,24,6,1,4,2,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,18.3,19.3/rA:54ClOONCCCCCCCCCC3CCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s5;s8;s9;s10s11;s4s7;s6;s7;s4;s4;s14;s14;s3s16;s3s17;s18;s19;s1s22s23;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s2;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2621794 0.1330783 0.1011903 -9.95447 -9.93855 -9.93696 -9.92423 -9.92175 -9.91985 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 0.9942 2.4029 0.0917 2.6021 -177.4742 -150.1943 -150.8515 -7.0943 1.3073 1.5080 -17.9675 9.3123 8.6552 -7.0943 1.3073 1.5080 21.0931 71.1983 25.8524 73.8440 29.6682 60.8097 17.5036 16.0957 18.7297 14.4949 -9268.4137 -4873.4240 -1122.4373 -798.1511 26.1258 -767.7201 -47.6449 -57.6743 -9.9452 -2163.9546 -1598.2421 -962.9487 -75.1219 -80.5931 -192.1302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.6724999999998 AuxInfo=1/0/N:15,12,10,11,8,9,18,19,22,23,16,17,20,21,13,7,5,14,24,6,1,4,2,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,18.3,19.3/rA:54ClOONCCCCCCCCCC3CCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s5;s8;s9;s10s11;s4s7;s6;s7;s4;s4;s14;s14;s3s16;s3s17;s18;s19;s1s22s23;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s2;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2302220 0.1340294 0.0972650 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= 287 288 290 290 291 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 21736 NPrTT= 107546 LenC2= 18811 LenP2D= 57840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.04D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 289 291 292 294 295 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1443.44355595078 -1443.56188589016 -0.118329939378 -1443.89615501773 -0.334269127567 -1443.89940651264 -0.003251494913 -1443.92707381001 -0.027667297369 -1443.92790450494 -0.000830694927 -1443.92797864521 -0.000074140272 -1443.92798806414 -0.000009418932 -1443.92811364930 -0.000125585162 -1443.92811970788 -0.000006058582 -1443.92811707252 0.000002635360 -1443.92812069212 -0.000003619597 -1443.92812075213 -0.000000060011 -1443.92812075279 -0.000000000653 -1443.92812075279 -0.000000000007 -1443.92812075286 -0.000000000066 -1443.92812075 16 1.438425264996e+03 -8.080291086234e+03 2.849350672493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 939524096 MDV= 939328963 LenX= 939328963 LenY= 939233658 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. 3.91161149e-01 9.45361717e-01 3.60662601e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 17 8 8 7 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 1 1 -0.030927050 -0.030964388 -0.015208227 -0.013573773 0.003197204 0.018103250 0.013941363 0.002892861 -0.013065020 -0.002894997 -0.005666652 -0.018799177 -0.000770832 -0.004460072 -0.002681999 0.003257331 -0.001264339 -0.000930117 -0.002813452 0.002650424 -0.003307040 -0.006126235 -0.002227227 -0.003019997 0.009126620 -0.004790026 -0.002642526 -0.006802138 0.003204598 -0.001832660 0.004597879 0.006579889 0.002838308 -0.000461057 0.006671878 -0.003769649 0.006059254 -0.000777998 0.009018433 0.006630765 0.006009182 0.002607681 0.002325106 -0.001573464 0.006618591 -0.000452029 0.002659121 0.016277348 0.001271418 -0.003102091 0.011578074 0.003194553 0.000764777 -0.003255011 -0.000469253 0.002356128 0.010748399 -0.000017585 0.009070194 -0.005542783 0.001996261 -0.008457232 -0.006729870 0.003211014 0.000362628 -0.006458914 -0.002584608 -0.000688628 0.004088125 0.013880255 0.014089743 0.007498198 -0.002656886 0.004621952 0.004364216 -0.003988811 -0.005760236 -0.005956227 0.001299900 0.000936441 0.000100545 0.001337722 0.000347684 0.000239106 -0.010371191 0.006184713 0.002240846 -0.000240383 0.004235260 0.001277429 -0.000829655 0.000321630 -0.000000246 0.001910839 -0.000675388 -0.001492607 -0.000409052 -0.001716229 -0.001528852 0.001067100 0.000646434 0.000422175 0.000400646 0.001113247 -0.000789085 -0.000418846 -0.000873482 0.002120487 0.005986654 0.000841276 -0.001679577 0.003495875 0.002793114 0.001859997 -0.000889473 0.001388816 0.002934137 -0.002937872 -0.004018059 -0.004137835 0.005763678 -0.001339543 0.000653267 0.005200650 0.004386794 0.001743341 0.009513701 -0.007340406 -0.004710890 -0.000524984 -0.002506136 -0.004295844 -0.000024813 0.002248550 -0.003934518 0.000886175 0.002690787 -0.000676510 0.001569374 0.000756677 -0.003025907 0.000463306 0.000052022 -0.003075218 -0.004463603 0.004474501 0.003878561 -0.003597451 0.002469971 0.005026086 -0.002784557 -0.003760508 0.004587250 -0.003182911 -0.005917008 0.003550957 -0.000681411 -0.001438707 -0.003228037 -0.002492534 -0.001700677 0.001399535 0.030964388 0.006299943 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1443.95065147244 -1443.95067245449 -0.000020982048 -1443.95067239870 0.000000055796 -1443.95067257542 -0.000000176722 -1443.95067258599 -0.000000010575 -1443.95067259057 -0.000000004574 -1443.95067259066 -0.000000000090 -1443.95067259068 -0.000000000029 -1443.95067259 8 1.437538668761e+03 -7.999819719054e+03 2.809597679430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 939524096 MDV= 939328963 LenX= 939328963 LenY= 939233658 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 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 V V V V V V V V V -100.698855 -18.763267 -18.760397 -13.998884 -9.969536 -9.964676 -9.942300 -9.940819 -9.926701 -9.925433 -9.925293 -9.920277 -9.919781 -9.917157 -9.916759 -9.911770 -9.908269 -9.907941 -9.901811 -9.896901 -9.891071 -9.889158 -9.884260 -9.871927 -9.177884 -7.003561 -6.989960 -6.989636 -0.934408 -0.934121 -0.845015 -0.806970 -0.767256 -0.753870 -0.725816 -0.701811 -0.688259 -0.686386 -0.671621 -0.664841 -0.643384 -0.603569 -0.590266 -0.585108 -0.562840 -0.552137 -0.541055 -0.530855 -0.511173 -0.505332 -0.496134 -0.462329 -0.450692 -0.444603 -0.430610 -0.424801 -0.422784 -0.418891 -0.411122 -0.409558 -0.404991 -0.401428 -0.391022 -0.388644 -0.384096 -0.376449 -0.368637 -0.360806 -0.355178 -0.354254 -0.345542 -0.339588 -0.336951 -0.332413 -0.323450 -0.321033 -0.318884 -0.312169 -0.311445 -0.303956 -0.301693 -0.299509 -0.286910 -0.281898 -0.278889 -0.271648 -0.265421 -0.264202 -0.258938 -0.255359 -0.236493 -0.225236 -0.213249 -0.204904 -0.174074 -0.048408 -0.043911 -0.011471 0.030027 0.047849 0.059857 0.066207 0.076672 0.085522 0.087959 0.091615 0.096872 0.100015 0.104275 0.106615 0.107152 0.114285 0.118616 0.126792 0.131047 0.133119 0.138595 0.142151 0.144464 0.145677 0.152233 0.156155 0.157601 0.163849 0.166619 0.170503 0.171418 0.174603 0.180373 0.182196 0.185003 0.190760 0.193934 0.196063 0.199410 0.202257 0.205496 0.207768 0.210925 0.213540 0.217851 0.220204 0.224878 0.231925 0.233575 0.236710 0.240269 0.247281 0.255997 0.260674 0.266315 0.271943 0.287716 0.289433 0.291131 0.299634 0.303558 0.307291 0.307806 0.315838 0.323991 0.330722 0.333460 0.339839 0.344403 0.346861 0.351601 0.357962 0.360268 0.363004 0.368296 0.371535 0.376959 0.386949 0.394338 0.396368 0.401564 0.407117 0.410759 0.414617 0.423479 0.430944 0.437390 0.440220 0.447249 0.459761 0.462062 0.468162 0.468447 0.480824 0.489021 0.499827 0.510304 0.515013 0.518332 0.526093 0.534664 0.540158 0.547899 0.568361 0.575568 0.589830 0.597999 0.610088 0.624530 0.633103 0.641421 0.652181 0.668306 0.683479 0.699791 0.702275 0.718258 0.730934 0.741947 0.757956 0.768424 0.783038 0.801878 0.803839 0.828814 0.850798 0.862326 0.877496 0.885985 0.894500 0.896647 0.898380 0.905720 0.926094 0.938375 0.949860 0.960693 0.965686 0.966222 0.984411 0.992430 1.003415 1.007026 1.016621 1.029384 1.046221 1.051081 1.063148 1.076189 1.093612 1.099842 1.109542 1.112782 1.115889 1.118375 1.131377 1.135666 1.147701 1.151557 1.156658 1.174635 1.184117 1.184787 1.196367 1.216986 1.233071 1.247543 1.266376 1.272590 1.286026 1.307740 1.316703 1.333262 1.359711 1.395382 1.421661 1.426329 1.482811 1.497291 1.520545 1.570785 1.598608 1.706724 1.826391 5.879360 5.910589 5.915324 8.810577 22.320940 22.467044 22.484582 22.537216 22.552561 22.570297 22.572824 22.595215 22.614814 22.620968 22.645181 22.651992 22.672451 22.676772 22.691960 22.703610 22.708883 22.720573 22.726196 22.788435 31.555360 41.521531 41.584084 217.712172 137.016901 29.117109 29.118312 22.049016 15.959884 15.956479 15.958356 15.958376 15.957208 15.957241 15.957413 15.953689 15.954435 15.954532 15.954097 15.957339 15.954095 15.957606 15.957029 15.958152 15.958476 15.958155 15.956963 15.955969 21.398073 20.479161 20.497460 20.497477 2.446910 2.411661 1.813993 1.867454 1.908006 1.657921 1.581290 1.498988 1.592235 1.650122 1.462654 1.647600 1.617964 1.598727 1.529229 1.596893 1.458725 1.377937 1.505061 1.480021 1.407117 1.279532 1.159957 1.322006 1.290382 1.257380 1.213299 1.157100 1.249240 1.301391 1.397331 1.157054 1.331708 1.319369 1.061913 1.025681 1.200078 1.436307 1.203935 1.378595 1.488103 1.291771 1.154349 1.331581 1.397371 1.165859 1.512178 1.302879 1.181178 1.438952 1.359985 1.224387 1.314627 1.233562 1.455217 1.435974 1.674986 1.348602 1.825009 2.112540 1.945835 1.501487 1.183763 2.095814 1.708058 2.233747 1.689753 1.416726 1.542077 2.638254 1.480707 1.893172 1.159905 1.432050 1.277497 1.560727 1.385346 1.312328 1.202832 1.244989 1.133916 1.210906 1.351868 1.243539 1.286436 1.346602 1.236920 1.071536 1.167624 1.260530 1.324065 1.231388 1.358099 1.367761 1.477798 1.413264 1.461738 1.344940 1.335786 1.331744 1.291295 1.390060 1.382094 1.248485 1.357379 1.255507 1.372047 1.433459 1.299120 1.283054 1.483029 1.482859 1.408374 1.186572 1.577578 1.663995 1.405030 1.403632 1.412171 1.512773 1.591689 1.510948 1.505405 1.412216 1.566771 1.290670 1.675070 1.453352 1.558848 1.577901 1.685402 1.535249 1.831768 1.721094 1.582990 1.689579 1.826739 1.674700 1.746537 1.652412 1.831302 1.785542 1.904463 2.069191 1.640933 2.027458 2.207913 1.864923 2.087966 2.287215 1.900374 1.774315 2.102091 2.231703 2.026072 2.465801 2.134605 2.266535 1.996790 2.178672 1.896830 2.216034 1.972561 2.276240 2.174324 2.187184 2.260949 2.499876 2.046677 2.293756 2.189981 2.031894 2.001254 1.860219 2.338914 2.089223 2.977673 2.033952 2.968612 2.160460 2.215664 2.285211 3.028430 2.201490 2.016829 2.488444 2.066976 2.470880 2.226896 2.597024 2.755945 2.652746 2.527575 2.728292 2.927750 2.773171 2.604766 2.725687 2.838126 2.815533 2.780713 3.000622 2.896841 2.903314 3.042441 2.944998 2.971649 2.984082 3.027040 2.891598 3.009597 2.947220 2.861171 2.967513 3.001851 2.895270 2.936508 2.877931 3.088575 2.641243 2.792465 2.722417 2.798295 2.684415 2.866835 2.685802 2.873138 2.689288 2.769849 2.785118 2.716725 2.714057 2.797109 2.761479 2.871332 2.737854 2.734696 2.802513 2.985538 2.734276 2.969476 2.844479 2.904765 2.940904 3.059141 2.996835 2.913349 3.254207 3.483378 3.549909 5.169075 5.195470 16.519551 16.515689 16.580240 34.860001 57.407261 57.404504 57.417824 57.414236 57.412335 57.408572 57.403797 57.382567 57.409533 57.406323 57.399206 57.390479 57.363033 57.397171 57.397350 57.397162 57.390988 57.396379 57.387076 57.387469 80.071122 105.847434 105.843242 561.918947 1.437538668761D+03 PT11848S Thu Feb 8 16:31:06 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74381 1.22406 0.97425 1.01007 1.08551 0.92383 1.79403 1.79375 1.80133 0.22784 0.22796 0.22713 0.81468 0.81001 0.90890 0.77039 0.77132 0.91169 1.13226 0.85946 0.93543 0.93120 1.24599 1.13841 1.08253 0.46775 0.34228 0.34060 1.13234 0.85942 0.94568 0.88302 1.22482 0.95074 1.25771 0.42529 0.12892 0.42688 1.15952 0.83071 0.83781 0.79275 0.89757 0.88856 1.18768 0.09326 0.03237 0.38414 1.17431 0.81399 0.71761 0.60466 0.87738 0.85800 0.88795 0.01719 0.03617 0.12285 1.17444 0.81367 0.73094 0.60890 0.88858 0.88458 0.74565 -0.01582 0.01458 -0.02604 1.17435 0.81389 0.72404 0.58823 0.86306 0.88634 0.86212 0.06253 0.08206 0.04357 1.17425 0.81414 0.71774 0.64841 0.87458 0.88827 0.91075 0.13336 0.10742 0.17629 1.17426 0.81404 0.71727 0.65544 0.90344 0.88084 0.88130 0.16156 0.08987 0.15748 1.17427 0.81422 0.72174 0.62673 0.90264 0.87071 0.89225 0.15751 0.08936 0.17088 1.17427 0.81420 0.72144 0.63455 0.88750 0.87806 0.89931 0.12391 0.11724 0.17820 1.17428 0.81427 0.72361 0.61766 0.86133 0.89209 0.91041 0.06846 0.14230 0.18324 1.17434 0.81409 0.72974 0.67656 0.78646 0.94154 0.90026 0.02827 0.17283 0.15016 1.17433 0.81378 0.74938 0.44871 0.85715 0.83776 0.91585 -0.01601 0.05535 -0.20368 1.17420 0.81422 0.72287 0.71138 0.93173 0.88702 0.90939 0.22343 0.18803 0.21792 1.17433 0.81409 0.73355 0.62290 0.89139 0.82324 0.91747 0.07330 0.09799 0.18954 1.17434 0.81417 0.73452 0.61404 0.86561 0.85565 0.91113 0.07235 0.13674 0.18380 1.17432 0.81396 0.75028 0.52936 0.87402 0.84375 0.92359 0.16089 0.15320 0.13289 1.17436 0.81396 0.75240 0.55800 0.85027 0.82445 0.95180 0.07003 0.11792 0.24553 1.17438 0.81414 0.74594 0.60521 0.85530 0.81994 0.92575 0.09557 0.11560 0.18438 1.17439 0.81414 0.74686 0.59919 0.89583 0.75907 0.94420 0.11608 0.08173 0.19283 1.17433 0.81403 0.74852 0.53186 0.85893 0.84629 0.93212 0.05358 0.15216 0.15534 1.17434 0.81402 0.75013 0.52372 0.88470 0.84640 0.90279 0.18627 0.15431 -0.01490 1.17438 0.81396 0.75339 0.62447 0.83776 0.81653 0.94328 0.07176 0.10872 0.01973 0.51516 0.29382 0.51187 0.24828 0.51133 0.27515 0.51432 0.25520 0.51915 0.28116 0.51847 0.30947 0.51540 0.28077 0.51500 0.29113 0.51402 0.28721 0.51565 0.28173 0.51596 0.28141 0.51443 0.29368 0.51948 0.29854 0.51323 0.27056 0.51075 0.24933 0.51537 0.25978 0.51337 0.25544 0.49134 0.18409 0.51527 0.29104 0.51202 0.29063 0.51316 0.29216 0.51213 0.27420 0.52071 0.25676 0.50900 0.19640 0.51607 0.27168 0.51528 0.28917 0.51527 0.28935 0.51584 0.27101 0.51533 0.23120 0.51485 0.23197 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 52 53 54 Cl O O N 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 H H -0.020545 -0.475924 -0.234816 -0.104383 -0.110108 0.180517 -0.100199 -0.445219 -0.435506 -0.420307 -0.428682 -0.387638 -0.374250 0.367374 -0.780191 -0.337794 -0.362372 -0.356276 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 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6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 52 H 1S 2S 53 H 1S 2S 54 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74383 1.22403 0.97454 1.01045 1.08683 0.92747 1.79488 1.79139 1.80132 0.22823 0.22849 0.22748 0.81981 0.77544 0.90448 0.82770 0.76129 0.93794 1.13234 0.85940 0.94078 0.94229 1.19468 1.18456 1.05798 0.42739 0.39576 0.33791 1.13243 0.85935 0.95027 0.90145 1.18999 1.04411 1.16635 0.41160 0.23735 0.35127 1.15941 0.83084 0.82825 0.77674 0.89427 0.99123 1.11973 0.06797 0.13240 0.29539 1.17434 0.81401 0.71849 0.60520 0.87406 0.85097 0.88612 0.01036 0.03809 0.08901 1.17452 0.81365 0.72875 0.64991 0.87267 0.87829 0.73367 0.00011 0.03627 -0.04254 1.17436 0.81392 0.71997 0.61755 0.84692 0.89251 0.86419 0.06858 0.04530 0.07553 1.17427 0.81415 0.71848 0.65425 0.86782 0.89013 0.90589 0.13257 0.12681 0.16425 1.17429 0.81412 0.71808 0.65709 0.90156 0.87275 0.88271 0.18698 0.09184 0.17517 1.17430 0.81423 0.72178 0.63246 0.90097 0.86452 0.88809 0.15735 0.08675 0.16906 1.17430 0.81422 0.72200 0.63707 0.88187 0.87917 0.89049 0.11775 0.12677 0.17053 1.17430 0.81428 0.72346 0.62247 0.85503 0.88598 0.91234 0.06610 0.14041 0.18831 1.17434 0.81409 0.72820 0.66647 0.79464 0.94062 0.89367 0.03189 0.21790 0.14450 1.17437 0.81382 0.74902 0.46751 0.83907 0.84188 0.90794 0.02118 0.02518 -0.20093 1.17422 0.81424 0.72111 0.71855 0.93629 0.87835 0.89910 0.21944 0.17291 0.20667 1.17432 0.81418 0.73335 0.61147 0.86659 0.83280 0.93847 0.04970 0.12033 0.19418 1.17433 0.81418 0.73380 0.60855 0.88722 0.89683 0.85102 0.07975 0.15839 0.14050 1.17436 0.81398 0.75001 0.54633 0.85241 0.85185 0.91767 0.19599 0.13858 0.13835 1.17438 0.81399 0.75300 0.56958 0.82920 0.83468 0.94895 0.10090 0.10625 0.24330 1.17441 0.81413 0.74303 0.62270 0.87927 0.88837 0.81957 0.11524 0.15263 0.12247 1.17441 0.81414 0.74398 0.61660 0.84503 0.78060 0.96120 0.09525 0.09697 0.19499 1.17437 0.81406 0.74993 0.54094 0.83855 0.85227 0.93046 0.07736 0.12650 0.14723 1.17438 0.81406 0.75135 0.53433 0.86263 0.85454 0.90055 0.19436 0.13656 -0.00646 1.17451 0.81397 0.74970 0.66340 0.81483 0.78335 0.93215 0.10155 0.08824 -0.00659 0.51733 0.29482 0.51838 0.27850 0.51113 0.27340 0.51488 0.26104 0.51858 0.26427 0.51402 0.30748 0.51484 0.28288 0.51361 0.29748 0.51322 0.29437 0.51501 0.28425 0.51515 0.28385 0.51320 0.29715 0.51485 0.29083 0.51601 0.24776 0.50967 0.26581 0.51074 0.26945 0.50783 0.25226 0.48895 0.17942 0.51547 0.28178 0.50860 0.30271 0.50968 0.30283 0.51378 0.27074 0.51803 0.24558 0.51014 0.19874 0.51570 0.26925 0.51196 0.29584 0.51195 0.29453 0.51569 0.26922 0.51235 0.23428 0.51188 0.23541 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 52 53 54 Cl O O N 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 H H -0.065622 -0.473085 -0.244155 -0.096232 -0.060644 0.154693 -0.118823 -0.448610 -0.474579 -0.409513 -0.414174 -0.382681 -0.406322 0.360954 -0.740893 -0.335390 -0.344572 -0.379511 -0.374234 -0.331804 -0.323147 -0.251668 -0.216307 -0.115124 0.187849 0.203118 0.215474 0.224084 0.217144 0.178499 0.202285 0.188915 0.192403 0.200740 0.200998 0.189648 0.194320 0.236233 0.224521 0.219808 0.239906 0.331629 0.202760 0.188690 0.187494 0.215474 0.236396 0.291116 0.215053 0.192197 0.193519 0.215089 0.253367 0.252713 0.00000 5.05132785e-01 1.08786180e+00 6.30839642e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2839 2.7651 0.1603 3.0528 -180.1680 -153.9496 -148.4661 -5.8315 2.2222 2.7903 -19.3068 6.9116 12.3951 -5.8315 2.2222 2.7903 -8.8384 96.9395 15.7041 72.1796 55.2527 55.3153 23.6168 18.0527 13.2141 25.4201 -9607.1486 -5333.6037 -1173.5668 -479.5673 16.5910 -603.1498 -26.9600 -94.8769 7.0232 -2303.2088 -1581.3870 -1032.9837 -45.0846 -99.3852 -125.4462 0 -1443.9506726 6.18E-9 2.24E-5 -14.3540977,5.1386228,9.2154749,-4.3355603,1.6521163,2.0745553 C01 [X(C20H30Cl1N1O2)] 0.5051328 1.0878618 0.063084 @ -0.000035037 -0.000041152 -0.000018196 -0.000034396 0.000037066 0.000059195 -0.000014461 -0.000000636 0.000003532 -0.000048265 0.000015234 -0.000064208 -0.000018562 0.000025043 -0.000049165 0.000029156 -0.000033171 -0.000038183 0.000046827 0.000010133 0.000016401 -0.000004635 -0.000006930 -0.000002005 0.000011025 0.000029753 -0.000010811 0.000019524 0.000004522 -0.000013033 0.000011191 0.000006187 -0.000009055 0.000005901 -0.000002867 -0.000006018 0.000103097 -0.000057971 0.000015491 -0.000025709 -0.000034233 0.000019653 0.000007011 0.000047352 0.000032229 0.000023777 -0.000011778 0.000038119 -0.000061503 0.000036535 0.000087474 0.000011292 -0.000001205 -0.000024155 0.000016430 0.000020559 -0.000006192 0.000012371 0.000019454 0.000028580 0.000052030 -0.000048861 0.000003999 -0.000004914 0.000005331 -0.000019965 -0.000016133 -0.000009891 -0.000003542 0.000028717 0.000035170 0.000018555 -0.000007525 0.000013252 0.000009448 -0.000018552 -0.000018641 0.000017420 0.000001710 -0.000001979 -0.000004098 -0.000002944 0.000013760 -0.000008241 0.000000753 0.000005085 -0.000005035 -0.000016232 -0.000009893 -0.000010597 -0.000000919 0.000003727 -0.000013191 0.000003565 -0.000001326 -0.000008109 0.000011018 -0.000007771 -0.000000613 -0.000000477 -0.000001652 -0.000002759 0.000000448 -0.000000090 -0.000012332 0.000000044 0.000004092 -0.000005601 -0.000001215 0.000004272 0.000010533 -0.000035097 -0.000016313 0.000002054 -0.000007546 -0.000002688 -0.000003876 -0.000016916 -0.000013063 -0.000013350 -0.000004144 -0.000001644 0.000000947 -0.000002843 -0.000011310 0.000004047 -0.000010091 -0.000014779 -0.000014949 0.000004509 0.000012981 -0.000012722 0.000006943 -0.000002036 -0.000023230 0.000006343 0.000008963 -0.000000463 -0.000001475 -0.000006677 0.000005340 -0.000000204 0.000006017 -0.000003422 -0.000004863 -0.000005451 0.000007710 -0.000006459 0.000000649 0.000005650 -0.000001849 0.000002055 0.000013036 -0.000004989 0.000000651 0.000012520 0.000001558 -0.000007517 0.000000391 -0.000007283 0.000003682 -0.000005213 321.6724999999998 AuxInfo=1/0/N:15,12,10,11,8,9,18,19,22,23,16,17,20,21,13,7,5,14,24,6,1,4,2,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,18.3,19.3/rA:54ClOONCCCCCCCCCC3CCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s5;s8;s9;s10s11;s4s7;s6;s7;s4;s4;s14;s14;s3s16;s3s17;s18;s19;s1s22s23;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s2;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000251800 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C20H30ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.6724999999998 0 1 AuxInfo=1/0/N:15,12,10,11,8,9,18,19,22,23,16,17,20,21,13,7,5,14,24,6,1,4,2,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,18.3,19.3/rA:54ClOONCCCCCCCCCC3CCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s5;s8;s9;s10s11;s4s7;s6;s7;s4;s4;s14;s14;s3s16;s3s17;s18;s19;s1s22s23;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s2;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22164.inp" -scrdir="/scratch/" chk=000251800-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 000251800 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 35 16 16 14 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 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 2 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 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 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| 0.000605 0.000114 0.087747 0.023509 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.514050e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2308.7326920280 308 708 308 95 95 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 54 54 54 1.00e+00 60 F C20H30ClNO2 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 0 0 0 321.6724999999998 AuxInfo=1/0/N:15,12,10,11,8,9,18,19,22,23,16,17,20,21,13,7,5,14,24,6,1,4,2,3/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,18.3,19.3/rA:54ClOONCCCCCCCCCC3CCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s6;s5;s5;s8;s9;s10s11;s4s7;s6;s7;s4;s4;s14;s14;s3s16;s3s17;s18;s19;s1s22s23;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s2;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2302220 0.1340294 0.0972650 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= 21736 NPrTT= 107546 LenC2= 18811 LenP2D= 57840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.04D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 289 292 293 295 295 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1443.48744665731 -1443.59589564580 -0.108448988496 -1443.92214461371 -0.326248967910 -1443.92445571850 -0.002311104783 -1443.94957182893 -0.025116110429 -1443.95061900892 -0.001047179990 -1443.95070442281 -0.000085413891 -1443.95071678328 -0.000012360471 -1443.95042368538 0.000293097901 -1443.95043004037 -0.000006354997 -1443.95042702396 0.000003016410 -1443.95043142546 -0.000004401499 -1443.95043149161 -0.000000066148 -1443.95043149303 -0.000000001423 -1443.95043149328 -0.000000000244 -1443.95043149328 -0.000000000005 -1443.95043149320 0.000000000085 -1443.95043149 17 1.437539839715e+03 -7.999821157963e+03 2.809598194727e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307462 IEndB= 307462 NGot= 939524096 MDV= 939328447 LenX= 939328447 LenY= 939233142 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523244 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= 770000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 3.04D+02 8.44D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 4.75D+01 1.26D+00. 162 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 3.24D-01 7.84D-02. 162 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 3.33D-04 2.66D-03. 81 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 4.58D-08 1.74D-05. 6 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 5.91D-12 2.06D-07. 1 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 2.38D-15 5.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 736 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.243 31.504 232.356 2.945 9.789 198.859 413.193 73.234 352.139 -4.863 38.233 393.917 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10917.600S Thu Feb 8 17:16:50 2018 -100.69885 -18.76329 -18.76040 -13.99887 -9.96953 -9.96466 -9.94230 -9.94082 -9.92669 -9.92543 -9.92529 -9.92027 -9.91978 -9.91714 -9.91676 -9.91177 -9.90827 -9.90791 -9.90179 -9.89689 -9.89105 -9.88914 -9.88424 -9.87193 -9.17788 -7.00356 -6.98995 -6.98963 -0.93442 -0.93412 -0.84501 -0.80696 -0.76725 -0.75385 -0.72581 -0.70181 -0.68826 -0.68638 -0.67162 -0.66484 -0.64338 -0.60357 -0.59027 -0.58511 -0.56284 -0.55213 -0.54106 -0.53085 -0.51117 -0.50533 -0.49613 -0.46233 -0.45068 -0.44458 -0.43060 -0.42479 -0.42279 -0.41889 -0.41112 -0.40955 -0.40499 -0.40143 -0.39102 -0.38864 -0.38410 -0.37645 -0.36864 -0.36080 -0.35517 -0.35425 -0.34554 -0.33958 -0.33695 -0.33241 -0.32345 -0.32103 -0.31889 -0.31217 -0.31144 -0.30395 -0.30169 -0.29951 -0.28691 -0.28190 -0.27889 -0.27165 -0.26542 -0.26420 -0.25894 -0.25536 -0.23649 -0.22524 -0.21325 -0.20490 -0.17407 -0.04841 -0.04391 -0.01146 0.03002 0.04785 0.05986 0.06621 0.07668 0.08552 0.08797 0.09162 0.09688 0.10001 0.10428 0.10662 0.10716 0.11428 0.11862 0.12680 0.13105 0.13313 0.13860 0.14215 0.14447 0.14569 0.15223 0.15615 0.15760 0.16385 0.16662 0.17050 0.17141 0.17460 0.18037 0.18219 0.18499 0.19075 0.19393 0.19605 0.19941 0.20225 0.20549 0.20777 0.21092 0.21354 0.21786 0.22020 0.22488 0.23193 0.23357 0.23672 0.24028 0.24729 0.25600 0.26066 0.26631 0.27195 0.28772 0.28943 0.29112 0.29964 0.30359 0.30730 0.30782 0.31585 0.32400 0.33073 0.33349 0.33985 0.34442 0.34686 0.35161 0.35798 0.36030 0.36302 0.36832 0.37155 0.37695 0.38696 0.39435 0.39638 0.40160 0.40712 0.41085 0.41461 0.42350 0.43095 0.43740 0.44022 0.44729 0.45977 0.46206 0.46817 0.46845 0.48084 0.48904 0.49984 0.51032 0.51502 0.51835 0.52611 0.53468 0.54018 0.54791 0.56840 0.57559 0.58982 0.59801 0.61015 0.62456 0.63316 0.64145 0.65219 0.66839 0.68348 0.69980 0.70231 0.71830 0.73094 0.74199 0.75798 0.76848 0.78309 0.80192 0.80388 0.82882 0.85083 0.86233 0.87750 0.88600 0.89450 0.89666 0.89838 0.90574 0.92610 0.93840 0.94987 0.96070 0.96569 0.96624 0.98441 0.99244 1.00342 1.00703 1.01663 1.02938 1.04624 1.05108 1.06317 1.07622 1.09361 1.09985 1.10954 1.11277 1.11589 1.11839 1.13137 1.13567 1.14768 1.15155 1.15666 1.17465 1.18413 1.18480 1.19637 1.21697 1.23307 1.24751 1.26637 1.27258 1.28601 1.30771 1.31671 1.33324 1.35970 1.39537 1.42162 1.42631 1.48279 1.49729 1.52055 1.57078 1.59860 1.70671 1.82641 5.87933 5.91062 5.91532 8.81058 22.32095 22.46705 22.48460 22.53723 22.55257 22.57031 22.57283 22.59522 22.61482 22.62098 22.64519 22.65199 22.67246 22.67677 22.69197 22.70362 22.70889 22.72058 22.72620 22.78844 31.55537 41.52153 41.58406 217.71218 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 52 53 54 Cl O O N 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 H H -0.065651 -0.473041 -0.244195 -0.096156 -0.059551 0.154530 -0.119038 -0.448808 -0.474864 -0.409889 -0.414437 -0.382105 -0.406568 0.361356 -0.740668 -0.335105 -0.344808 -0.379950 -0.374149 -0.331894 -0.322924 -0.251670 -0.216369 -0.114970 0.187571 0.203186 0.215431 0.224090 0.217132 0.178451 0.202321 0.188932 0.192420 0.200768 0.200938 0.189490 0.194325 0.236285 0.224485 0.219778 0.239850 0.331621 0.202730 0.188626 0.187512 0.215532 0.236505 0.291147 0.215063 0.192192 0.193457 0.215065 0.253327 0.252689 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 Cl O O N C C C C C C C C C C C C C C C C C C C C -0.065651 -0.141419 -0.244195 -0.096156 0.128020 0.154530 0.084148 -0.009287 -0.079280 -0.018636 -0.021248 0.008323 0.024042 0.361356 -0.056555 0.056251 0.058236 -0.143444 -0.083002 0.075362 0.085598 0.001658 0.036320 -0.114970 0.00000 7.44009267e-01 9.42292958e-01 3.06279818e-02 2.70243394e+02 3.15044174e+01 2.32355704e+02 2.94463266e+00 9.78897334e+00 1.98859421e+02 -20.0183 -13.4709 0.0014 0.0016 0.0016 1.2972 18.0495 28.7664 32.6306 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8713 27.9751 31.4459 43.9416 62.5550 64.9957 73.8583 111.2734 119.0469 143.9882 152.9494 181.0485 196.3579 211.3224 229.9288 235.9099 246.4712 261.2179 272.1799 289.4590 297.3546 308.6699 319.4083 332.0245 345.0432 366.1506 389.1655 399.7452 412.7657 428.9992 434.7617 457.8578 468.4195 474.2942 484.7416 505.0026 532.2999 595.5723 623.2011 626.2455 681.5006 726.1765 735.0054 772.3175 785.0589 794.5411 809.0739 828.8429 841.4412 842.8665 845.4993 862.7171 869.2749 889.5157 892.2380 904.8367 921.7382 930.6698 951.3668 963.0105 979.5671 990.3343 1000.0658 1002.6818 1027.3898 1049.2040 1051.6333 1054.5082 1056.1972 1058.1384 1074.5089 1077.2185 1087.3883 1096.6447 1109.1493 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