Gaussian 09 GINC-KIMIK2024 CBGUSER 000039549 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 246.19869999999986 0 1 AuxInfo=1/0/N:11,12,10,14,15,19,20,9,13,8,16,17,18,7,5,4,3,6,2,1/E:(1,2)(6,7)(12,13)/CRV:4.2,5.2/rA:49ONCCCCCCCCCCCC2C2CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5s6;s3;s5s8;s3;s4;s4;s6;s13;s14;s2s15;s2;s2;s17;s18s19;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s1;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8074.inp" -scrdir="/scratch/" chk=000039549.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000039549 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 14 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 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 17 17 17 18 18 18 19 19 19 20 20 6 39 16 17 18 4 6 8 10 5 11 12 7 9 21 7 13 22 23 9 24 25 26 27 28 29 30 31 32 33 34 35 36 14 37 38 15 16 40 41 19 42 43 20 44 45 20 46 47 48 49 1.4292 0.972 1.4554 1.4625 1.4626 1.5715 1.5741 1.5561 1.5206 1.5493 1.5419 1.546 1.5519 1.5462 1.0926 1.5501 1.5297 1.0952 1.0957 1.5376 1.0915 1.0964 1.0951 1.095 1.094 1.095 1.0952 1.0963 1.0961 1.0919 1.0973 1.0897 1.0953 1.4641 1.0963 1.0934 1.2013 1.4658 1.0975 1.0968 1.5215 1.0946 1.0977 1.5216 1.0978 1.0947 1.5256 1.0964 1.0947 1.0947 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 16 16 17 4 4 4 6 6 8 3 3 3 5 5 11 4 4 4 7 7 9 1 1 1 3 3 7 5 5 5 6 6 22 3 3 3 9 9 24 5 5 5 8 8 26 3 3 3 28 28 29 4 4 4 31 31 32 4 4 4 34 34 35 6 6 6 14 14 37 2 2 2 15 15 40 2 2 2 19 19 42 2 2 2 20 20 44 17 17 17 20 20 46 18 18 18 19 19 48 1 2 2 2 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 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 39 17 18 18 6 8 10 8 10 10 5 11 12 11 12 12 7 9 21 9 21 21 3 7 13 7 13 13 6 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 38 37 38 38 15 40 41 40 41 41 19 42 43 42 43 43 20 44 45 44 45 45 20 46 47 46 47 47 19 48 49 48 49 49 108.4694 112.4428 112.4412 105.0451 103.2102 101.5483 115.683 108.147 114.6605 112.3715 91.3401 117.1717 115.3559 113.9349 114.0453 105.1007 103.8412 103.4681 115.6568 106.7124 112.9303 113.2165 109.9657 110.1571 105.8913 102.0838 116.3963 112.3531 103.1333 111.1383 109.9275 111.9704 113.4384 107.2617 102.8289 114.7407 111.3027 112.7158 110.0546 105.3096 103.0029 111.4664 112.4702 110.7369 111.7562 107.451 112.1802 110.911 111.086 107.867 107.216 107.3624 110.578 110.59 114.3979 107.7799 106.4631 106.7161 110.072 115.6119 110.8651 104.839 107.2084 107.7759 110.9004 110.3166 112.142 108.9285 107.088 107.3159 110.9014 111.4544 109.3309 109.5554 108.5663 106.9093 102.9271 112.187 111.7938 111.5967 109.6867 108.5832 102.9617 111.8905 113.0445 109.5741 110.5992 108.6565 105.146 110.8033 111.5367 109.7554 111.7539 107.8611 105.1682 111.4965 110.8559 111.7198 109.7464 107.8704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A101 A102 A103 A104 13 14 13 14 14 15 14 15 15 16 15 16 22 45 22 45 -1 -1 -2 -2 180.4252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1425 179.8503 179.8884 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 39 39 39 17 17 17 18 18 18 16 16 16 18 18 18 16 16 16 17 17 17 6 6 6 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 8 8 8 3 3 3 11 11 11 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 5 5 5 11 11 11 4 4 4 9 9 9 21 21 21 4 4 4 7 7 7 21 21 21 1 1 1 3 3 3 13 13 13 1 1 1 3 3 3 7 7 7 3 3 3 24 24 24 25 25 25 6 6 6 37 37 37 38 38 38 2 2 2 42 42 42 43 43 43 2 2 2 44 44 44 45 45 45 17 17 17 46 46 46 47 47 47 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 6 6 6 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 7 13 15 40 41 15 40 41 19 42 43 19 42 43 20 44 45 20 44 45 5 11 12 5 11 12 5 11 12 1 7 13 1 7 13 1 7 13 9 24 25 9 24 25 9 24 25 28 29 30 28 29 30 28 29 30 7 9 21 7 9 21 7 9 21 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 6 22 23 6 22 23 6 22 23 8 26 27 8 26 27 8 26 27 5 22 23 5 22 23 5 22 23 14 37 38 14 37 38 14 37 38 5 26 27 5 26 27 5 26 27 2 40 41 2 40 41 2 40 41 20 46 47 20 46 47 20 46 47 19 48 49 19 48 49 19 48 49 18 48 49 18 48 49 18 48 49 -71.0733 177.173 55.4556 179.9973 57.6499 -60.3224 61.6736 -60.6738 -178.6461 -164.8701 75.034 -47.2235 -42.275 -162.3709 75.3716 164.7348 47.1553 -75.9085 42.1386 -75.4409 161.4954 -55.1318 -173.0465 62.3912 56.8613 -61.0534 174.3843 178.8211 60.9064 -63.6559 -81.432 35.486 158.2008 171.5102 -71.5718 51.143 45.2675 162.1855 -75.0997 -38.6642 -161.4168 79.1292 69.5413 -53.2113 -172.6653 -162.8896 74.3579 -45.0962 58.8978 179.5921 -61.0866 -61.0899 59.6044 178.9257 174.8839 -64.4218 54.8995 55.7074 -55.611 -179.9944 176.3807 65.0623 -59.3211 -62.9452 -174.2636 61.353 169.3712 -71.3228 49.1934 64.5028 -176.1913 -55.675 -61.0539 58.252 178.7682 179.5333 -61.9421 61.0854 -76.5932 41.9314 164.9589 48.8947 167.4192 -69.5532 -36.7695 83.3696 -158.0379 72.1612 -167.6996 -49.1071 -162.8144 -42.6753 75.9172 34.4971 -84.2724 154.9731 -74.6959 166.5345 45.78 160.4543 41.6848 -79.0698 117.1088 -2.4577 -124.035 0.3289 -119.2375 119.1851 -125.0953 115.3382 -6.2392 60.2923 -60.4818 179.9598 -177.1841 62.0418 -57.5165 -60.0038 179.2221 59.6638 2.9427 122.2196 -118.0216 127.0437 -113.6793 6.0795 -115.7282 3.5488 123.3076 -17.8727 105.6634 -138.0745 103.841 -132.6229 -16.3608 -140.5881 -17.052 99.2101 25.2308 -93.2869 146.5365 145.7327 27.2149 -92.9617 -93.8925 147.5897 27.4131 -24.8799 -146.1358 93.6671 94.322 -26.9339 -147.131 -145.9192 92.8249 -27.3722 -0.2141 120.8956 -119.5041 119.0059 -119.8843 -0.2841 -121.3776 -0.2679 119.3324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 294 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 79113 LenC2= 14020 LenP2D= 44259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.90D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00070 0.00171 0.00232 0.00364 0.00445 0.00539 0.00679 0.00764 0.00861 0.01114 0.02115 0.02246 0.02586 0.02754 0.02966 0.03116 0.03195 0.03412 0.03542 0.03584 0.03672 0.03872 0.03969 0.04515 0.04573 0.04721 0.04906 0.04989 0.05031 0.05047 0.05125 0.05139 0.05173 0.05264 0.05390 0.05473 0.05523 0.05593 0.05606 0.05616 0.05640 0.05728 0.05977 0.06015 0.06072 0.06239 0.06403 0.06703 0.06745 0.06823 0.06915 0.07092 0.07106 0.07197 0.07293 0.08012 0.08251 0.08378 0.08906 0.08921 0.09025 0.09218 0.09281 0.09617 0.09966 0.10675 0.11319 0.11449 0.11561 0.12401 0.12861 0.13394 0.14388 0.15377 0.15752 0.15928 0.15942 0.16001 0.16013 0.16028 0.16131 0.16216 0.16721 0.17682 0.18022 0.19845 0.20733 0.21552 0.22449 0.22678 0.24173 0.25277 0.25797 0.26619 0.27755 0.27880 0.28223 0.28410 0.28620 0.28984 0.29639 0.30243 0.30415 0.31243 0.33374 0.33881 0.33934 0.34026 0.34041 0.34074 0.34084 0.34100 0.34125 0.34146 0.34154 0.34211 0.34219 0.34229 0.34251 0.34267 0.34270 0.34292 0.34299 0.34349 0.34381 0.34424 0.34480 0.34548 0.34601 0.34653 0.34895 0.35060 0.35255 0.35422 0.36401 0.37558 0.38998 0.41834 0.53098 1.04048 RFO step: Lambda=-2.69766468D-08. 1 2 0.00093206 0.00000068 0.00000133 0.00000120 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 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 2.79423 1.88197 2.79865 2.81067 2.80856 3.01809 2.99170 2.96030 2.89242 2.96842 2.93217 2.92823 2.93927 2.95041 2.08597 2.97714 2.96287 2.08603 2.08908 2.96827 2.08432 2.08714 2.08702 2.08990 2.08302 2.09202 2.09074 2.09115 2.09081 2.08300 2.09302 2.07641 2.09148 2.78636 2.09375 2.08796 2.33418 2.78904 2.12290 2.09351 2.93613 2.08776 2.11919 2.92486 2.11946 2.08511 2.96397 2.08426 2.08614 2.08585 2.08452 1.87444 1.98342 2.00990 1.83239 1.78699 1.74755 2.04739 1.86529 1.99370 1.99383 1.62417 1.99009 2.01727 1.98285 1.99446 1.85483 1.78942 1.79731 2.00891 1.87130 1.98435 1.99129 1.88242 1.95476 1.87004 1.79808 1.99452 1.96410 1.80789 1.94389 1.95672 1.90891 1.96393 1.88260 1.81693 1.97137 1.90402 1.97683 1.94464 1.85121 1.79341 1.95171 1.94101 1.94739 1.96360 1.86844 1.93447 1.94552 1.93219 1.87507 1.90249 1.87188 1.91106 1.92670 1.99629 1.86974 1.87394 1.88128 1.91606 1.97319 1.92032 1.90957 1.87421 1.86741 1.93976 1.90125 1.92432 1.91012 1.90818 1.87915 1.96092 1.94849 1.88390 1.90002 1.90688 1.86057 1.81134 1.92934 1.94536 1.97608 1.91951 1.88288 1.79527 1.94337 1.93163 1.92827 1.98270 1.88295 1.82951 1.93417 1.93736 1.92689 1.95762 1.87912 1.82509 1.94756 1.91950 1.96485 1.92335 1.88354 3.07983 3.14392 3.18065 3.13768 -2.96232 1.35436 -0.80745 -3.03488 1.10800 -0.93130 1.13357 -1.00674 -3.04604 -2.92089 1.23824 -0.85574 -0.70956 -2.83362 1.35559 2.95985 0.89456 -1.19973 0.76492 -1.30037 2.88853 -0.93475 -2.98682 1.13899 0.98414 -1.06794 3.05787 -3.13200 1.09911 -1.05827 -1.50470 0.56497 2.70127 2.95011 -1.26340 0.87290 0.72710 2.79677 -1.35012 -0.66849 -2.82003 1.40915 1.18806 -0.96347 -3.01748 -2.87218 1.25947 -0.79453 1.11931 -3.07621 -0.99408 -0.97174 1.11593 -3.08512 -3.12693 -1.03926 1.04287 0.97692 -0.96468 3.14051 3.03506 1.09346 -1.08453 -1.11566 -3.05726 1.04793 3.11337 -1.11548 1.00957 1.28104 -2.94780 -0.82276 -0.92699 1.12735 -3.03078 -2.94288 -0.80531 1.28129 -1.08750 1.05008 3.13668 1.11352 -3.03209 -0.94549 -0.66701 1.38297 -2.78885 1.21866 -3.01455 -0.90318 -2.84685 -0.79688 1.31449 0.58238 -1.50835 2.68701 -1.29775 2.89470 0.80688 2.77185 0.68112 -1.40671 2.07122 -0.00303 -2.09496 0.05277 -2.02148 2.16977 -2.10382 2.10512 0.01319 0.89655 -1.20934 3.01535 2.98075 0.87486 -1.18364 -1.25952 2.91777 0.85928 0.06249 2.15622 -2.02653 2.21046 -1.97900 0.12144 -1.98725 0.10648 2.20691 0.20298 2.36880 -1.87642 2.28579 -1.83158 0.20639 -1.91526 0.25055 2.28852 0.36616 -1.71265 2.48334 2.45871 0.37990 -1.70729 -1.71676 2.48762 0.40043 -0.50790 -2.63665 1.55686 1.56796 -0.56079 -2.65047 -2.59647 1.55797 -0.53172 0.08663 2.20399 -1.97551 2.17032 -1.99550 0.10819 -2.01718 0.10019 2.20387 0.00008 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 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-0.00059 -0.00067 -0.00060 -0.00005 -0.00001 0.00007 -0.00009 -0.00005 0.00003 -0.00008 -0.00004 0.00003 0.00027 0.00015 0.00029 0.00024 0.00012 0.00026 0.00025 0.00013 0.00027 0.00008 0.00015 0.00015 0.00004 0.00012 0.00012 0.00007 0.00015 0.00015 0.00159 0.00164 0.00158 0.00161 0.00166 0.00160 0.00163 0.00168 0.00162 -0.00002 0.00002 0.00003 -0.00003 0.00002 0.00003 0.00003 0.00007 0.00008 -0.00132 -0.00134 -0.00134 -0.00129 -0.00130 -0.00130 -0.00142 -0.00143 -0.00144 -0.00148 -0.00145 -0.00155 -0.00147 -0.00144 -0.00154 -0.00143 -0.00140 -0.00150 0.00012 0.00033 0.00029 0.00017 0.00038 0.00034 0.00006 0.00027 0.00023 0.00004 0.00004 0.00000 -0.00001 -0.00001 -0.00004 0.00007 0.00007 0.00003 -0.00027 -0.00047 -0.00042 -0.00016 -0.00037 -0.00032 -0.00027 -0.00048 -0.00043 0.00030 0.00022 0.00029 0.00025 0.00017 0.00024 0.00035 0.00027 0.00034 -0.00008 -0.00009 -0.00007 -0.00014 -0.00016 -0.00014 -0.00019 -0.00021 -0.00019 -0.00031 -0.00030 -0.00036 -0.00016 -0.00015 -0.00021 -0.00058 -0.00057 -0.00064 0.00196 0.00217 0.00222 0.00185 0.00205 0.00211 0.00198 0.00218 0.00224 0.00177 0.00195 0.00206 0.00186 0.00203 0.00214 0.00176 0.00193 0.00205 -0.00229 -0.00256 -0.00268 -0.00264 -0.00290 -0.00303 -0.00258 -0.00285 -0.00297 2.79448 1.88192 2.79867 2.81072 2.80861 3.01808 2.99173 2.96027 2.89241 2.96844 2.93215 2.92821 2.93920 2.95039 2.08596 2.97710 2.96263 2.08602 2.08909 2.96824 2.08432 2.08715 2.08700 2.08989 2.08299 2.09202 2.09073 2.09116 2.09081 2.08299 2.09300 2.07640 2.09148 2.78640 2.09380 2.08798 2.33417 2.78900 2.12293 2.09351 2.93593 2.08776 2.11916 2.92497 2.11940 2.08513 2.96398 2.08426 2.08614 2.08586 2.08450 1.87445 1.98332 2.00971 1.83234 1.78695 1.74760 2.04737 1.86525 1.99376 1.99382 1.62415 1.99010 2.01720 1.98283 1.99459 1.85481 1.78947 1.79735 2.00893 1.87122 1.98436 1.99124 1.88236 1.95468 1.87003 1.79808 1.99457 1.96419 1.80789 1.94401 1.95664 1.90904 1.96383 1.88254 1.81697 1.97133 1.90410 1.97677 1.94466 1.85119 1.79338 1.95170 1.94104 1.94741 1.96357 1.86846 1.93442 1.94552 1.93217 1.87513 1.90253 1.87185 1.91103 1.92672 1.99632 1.86973 1.87395 1.88124 1.91607 1.97320 1.92026 1.90958 1.87429 1.86736 1.93988 1.90128 1.92449 1.91011 1.90802 1.87901 1.96092 1.94842 1.88394 1.90003 1.90687 1.86060 1.81115 1.92936 1.94538 1.97605 1.91966 1.88291 1.79549 1.94334 1.93157 1.92825 1.98261 1.88294 1.82950 1.93390 1.93754 1.92684 1.95775 1.87912 1.82522 1.94731 1.91974 1.96474 1.92344 1.88345 3.08008 3.14411 3.18047 3.13781 -2.96251 1.35424 -0.80762 -3.03543 1.10748 -0.93184 1.13332 -1.00694 -3.04626 -2.92142 1.23785 -0.85620 -0.71045 -2.83436 1.35478 2.95896 0.89359 -1.20062 0.76433 -1.30104 2.88793 -0.93479 -2.98683 1.13905 0.98405 -1.06798 3.05790 -3.13208 1.09907 -1.05823 -1.50443 0.56512 2.70156 2.95036 -1.26327 0.87316 0.72735 2.79691 -1.34984 -0.66842 -2.81988 1.40931 1.18810 -0.96336 -3.01736 -2.87211 1.25962 -0.79438 1.12090 -3.07457 -0.99249 -0.97013 1.11759 -3.08352 -3.12529 -1.03758 1.04450 0.97689 -0.96466 3.14054 3.03503 1.09348 -1.08450 -1.11564 -3.05719 1.04801 3.11204 -1.11682 1.00823 1.27975 -2.94911 -0.82406 -0.92841 1.12592 -3.03222 -2.94436 -0.80676 1.27975 -1.08897 1.04864 3.13514 1.11209 -3.03349 -0.94699 -0.66689 1.38330 -2.78856 1.21883 -3.01417 -0.90284 -2.84679 -0.79661 1.31472 0.58242 -1.50831 2.68702 -1.29776 2.89469 0.80683 2.77192 0.68118 -1.40668 2.07095 -0.00350 -2.09538 0.05261 -2.02185 2.16946 -2.10409 2.10464 0.01276 0.89685 -1.20912 3.01564 2.98100 0.87503 -1.18339 -1.25917 2.91805 0.85962 0.06242 2.15612 -2.02661 2.21032 -1.97915 0.12130 -1.98744 0.10627 2.20672 0.20267 2.36850 -1.87678 2.28563 -1.83173 0.20617 -1.91585 0.24998 2.28788 0.36812 -1.71048 2.48556 2.46056 0.38196 -1.70518 -1.71478 2.48980 0.40266 -0.50612 -2.63470 1.55892 1.56981 -0.55876 -2.64833 -2.59471 1.55990 -0.52967 0.08434 2.20144 -1.97819 2.16768 -1.99840 0.10516 -2.01976 0.09734 2.20090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000006 0.004631 0.000932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.773837e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 17 17 17 18 18 18 19 19 19 20 20 6 39 16 17 18 4 6 8 10 5 11 12 7 9 21 7 13 22 23 9 24 25 26 27 28 29 30 31 32 33 34 35 36 14 37 38 15 16 40 41 19 42 43 20 44 45 20 46 47 48 49 1.4786 0.9959 1.481 1.4873 1.4862 1.5971 1.5831 1.5665 1.5306 1.5708 1.5516 1.5496 1.5554 1.5613 1.1038 1.5754 1.5679 1.1039 1.1055 1.5707 1.103 1.1045 1.1044 1.1059 1.1023 1.1071 1.1064 1.1066 1.1064 1.1023 1.1076 1.0988 1.1068 1.4745 1.108 1.1049 1.2352 1.4759 1.1234 1.1078 1.5537 1.1048 1.1214 1.5478 1.1216 1.1034 1.5685 1.1029 1.1039 1.1038 1.1031 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 16 16 17 4 4 4 6 6 8 3 3 3 5 5 11 4 4 4 7 7 9 1 1 1 3 3 7 5 5 5 6 6 22 3 3 3 9 9 24 5 5 5 8 8 26 3 3 3 28 28 29 4 4 4 31 31 32 4 4 4 34 34 35 6 6 6 14 14 37 2 2 2 15 15 40 2 2 2 19 19 42 2 2 2 20 20 44 17 17 17 20 20 46 18 18 18 19 19 48 1 2 2 2 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 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 39 17 18 18 6 8 10 8 10 10 5 11 12 11 12 12 7 9 21 9 21 21 3 7 13 7 13 13 6 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 38 37 38 38 15 40 41 40 41 41 19 42 43 42 43 43 20 44 45 44 45 45 20 46 47 46 47 47 19 48 49 48 49 49 107.3975 113.6414 115.1588 104.9884 102.3869 100.127 117.3067 106.8731 114.2308 114.238 93.058 114.0237 115.5808 113.6091 114.2741 106.2736 102.5261 102.9782 115.1022 107.2173 113.6946 114.0922 107.8546 111.9996 107.1451 103.0224 114.2776 112.5347 103.5844 111.3765 112.112 109.3726 112.525 107.8649 104.1026 112.9513 109.0925 113.2641 111.4198 106.0666 102.7549 111.8248 111.2118 111.5772 112.5057 107.0537 110.8368 111.4699 110.7062 107.4337 109.0045 107.251 109.4956 110.3915 114.3787 107.1284 107.3691 107.7893 109.7821 113.0556 110.0263 109.4103 107.3844 106.9949 111.1399 108.9338 110.2555 109.4419 109.3304 107.6676 112.3522 111.6403 107.9394 108.8632 109.256 106.6028 103.7821 110.5432 111.4612 113.221 109.98 107.881 102.8616 111.3468 110.6744 110.4818 113.6001 107.8851 104.8232 110.8195 111.0025 110.4028 112.1633 107.6656 104.5698 111.5869 109.9794 112.5774 110.2001 107.9187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A101 A102 A103 13 14 13 14 15 14 15 16 15 22 45 22 -1 -1 -2 176.4615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1334 182.2381 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 39 39 39 17 17 17 18 18 18 16 16 16 18 18 18 16 16 16 17 17 17 6 6 6 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 8 8 8 3 3 3 11 11 11 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 5 5 5 11 11 11 4 4 4 9 9 9 21 21 21 4 4 4 7 7 7 21 21 21 1 1 1 3 3 3 13 13 13 1 1 1 3 3 3 7 7 7 3 3 3 24 24 24 25 25 25 6 6 6 37 37 37 38 38 38 2 2 2 42 42 42 43 43 43 2 2 2 44 44 44 45 45 45 17 17 17 46 46 46 47 47 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 6 6 6 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 7 13 15 40 41 15 40 41 19 42 43 19 42 43 20 44 45 20 44 45 5 11 12 5 11 12 5 11 12 1 7 13 1 7 13 1 7 13 9 24 25 9 24 25 9 24 25 28 29 30 28 29 30 28 29 30 7 9 21 7 9 21 7 9 21 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 6 22 23 6 22 23 6 22 23 8 26 27 8 26 27 8 26 27 5 22 23 5 22 23 5 22 23 14 37 38 14 37 38 14 37 38 5 26 27 5 26 27 5 26 27 2 40 41 2 40 41 2 40 41 20 46 47 20 46 47 20 46 47 19 48 49 19 48 49 19 48 49 18 48 49 18 48 49 18 48 -169.7284 77.599 -46.2636 -173.8857 63.4838 -53.3597 64.9488 -57.6818 -174.5253 -167.3548 70.946 -49.0304 -40.655 -162.3542 77.6694 169.5872 51.2547 -68.7392 43.8269 -74.5056 165.5005 -53.5571 -171.1323 65.2592 56.387 -61.1883 175.2033 -179.4506 62.9741 -60.6343 -86.2131 32.3706 154.7714 169.029 -72.3872 50.0136 41.6596 160.2433 -77.3559 -38.3018 -161.5757 80.7386 68.071 -55.203 -172.8887 -164.5638 72.1622 -45.5235 64.1317 -176.2537 -56.9563 -55.6765 63.938 -176.7646 -179.1597 -59.5452 59.7522 55.9733 -55.2723 179.9378 173.8964 62.6508 -62.1391 -63.9228 -175.1684 60.0418 178.3828 -63.9122 57.844 73.3983 -168.8967 -47.1405 -53.1124 64.5926 -173.6512 -168.6147 -46.1409 73.4127 -62.3089 60.1649 179.7186 63.8 -173.7262 -54.1726 -38.2168 79.2381 -159.7894 69.8242 -172.7209 -51.7484 -163.1127 -45.6578 75.3147 33.368 -86.4222 153.9544 -74.3559 165.854 46.2306 158.8152 39.0251 -80.5983 118.6722 -0.1736 -120.0325 3.0236 -115.8223 124.3188 -120.5398 120.6143 0.7555 51.3687 -69.2898 172.767 170.7842 50.1256 -67.8175 -72.1653 167.1761 49.233 3.5805 123.5421 -116.1119 126.6502 -113.3881 6.9579 -113.8608 6.1009 126.4469 11.63 135.722 -107.5111 130.9661 -104.9419 11.825 -109.7364 14.3557 131.1226 20.9792 -98.1278 142.285 140.8738 21.7668 -97.8204 -98.363 142.53 22.9427 -29.1005 -151.0688 89.2014 89.8374 -32.1308 -151.8607 -148.7669 89.2648 -30.465 4.9633 126.2794 -113.1882 124.3502 -114.3337 6.1987 -115.5759 5.7402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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7.877037 9.205546 10.730207 9.132481 10.950500 9.883358 4.003430 5.002981 5.559340 4.431601 3.019428 3.831473 4.965216 3.330381 4.000480 2.405124 1.780408 0.000000 5.192006 9.311790 2.938661 2.243776 2.839162 4.279022 4.219009 2.608845 2.604438 3.634355 1.102277 3.485227 5.304063 6.617528 7.734659 9.111227 10.772591 8.937613 11.012049 9.815198 3.200707 4.858847 4.902723 3.650415 2.138527 2.212613 3.678109 4.322833 4.432852 3.215460 1.779837 1.784476 0.000000 3.923799 7.556960 3.596960 2.188506 2.890576 3.932690 3.461210 4.600350 4.277727 4.329627 2.738593 1.107578 5.492336 6.190597 6.899634 7.922149 8.825847 7.136433 8.670277 7.505435 2.797142 3.110760 4.468088 5.570828 4.945573 4.587826 5.099368 4.111730 5.370617 4.537661 2.430495 3.160523 3.735228 0.000000 2.225104 6.073281 2.864465 2.223072 2.919947 2.682792 2.677212 4.229893 4.264849 3.470821 3.473485 1.098790 4.201638 4.717586 5.358358 6.362585 7.360449 5.910007 7.392956 6.403392 3.325576 2.220063 3.740420 4.963066 4.825504 4.953916 4.923690 3.032297 4.346763 4.074618 3.703381 3.742919 4.396605 1.800822 0.000000 3.367617 7.751535 3.025894 2.191037 3.568878 3.675949 3.949717 4.335708 4.640024 3.111485 2.659352 1.106763 5.170326 6.002179 6.806200 7.917947 9.040843 7.663939 9.117033 8.167777 3.967037 3.806043 5.053681 5.226499 4.525866 5.056467 5.563443 2.656410 4.177629 3.243838 2.878407 2.465761 3.725773 1.784422 1.772897 0.000000 2.762698 5.559376 2.808807 4.296044 4.350170 2.193894 3.549158 3.142794 4.140718 3.002351 5.431667 5.023767 1.107966 2.118774 3.259267 4.685285 6.945071 5.941108 7.866292 7.260249 5.413416 4.253321 3.707919 2.581549 3.936381 5.141015 4.162603 3.426265 2.428790 3.962468 6.379573 5.631777 5.533744 6.009536 4.671166 5.366008 0.000000 3.416311 5.484783 2.965539 4.114667 3.539428 2.208745 2.783140 2.674422 3.067664 3.887824 5.250220 5.111829 1.104898 2.115047 3.264361 4.694223 6.924261 5.444795 7.704806 6.845922 4.483301 3.714944 2.493688 2.055794 3.680613 4.089703 2.699009 4.496834 3.641371 4.710290 6.079005 5.776784 5.163545 5.888390 4.853767 5.752591 1.786466 0.000000 0.995898 3.829260 3.332848 3.995581 4.113693 2.014646 2.835716 4.510268 4.904028 3.741558 5.488930 3.801892 2.488071 2.280036 2.708021 3.730270 5.184767 4.211400 5.738004 5.120847 4.883573 2.677090 3.334929 4.598940 5.414658 5.946597 5.075367 3.381012 3.896259 4.810309 6.093125 5.739017 6.074341 4.640340 2.905297 4.259119 2.900856 3.498762 0.000000 5.569467 2.163886 7.112779 7.913425 7.208778 5.588528 5.711875 7.479977 7.486265 7.790058 9.404249 8.096972 4.686345 3.251266 2.124234 1.123392 2.808031 2.790034 4.085660 4.089730 7.766528 5.709413 5.121394 7.010095 8.544443 8.537594 6.910896 7.775150 7.502504 8.864412 9.984510 9.921359 9.655002 8.701802 7.232660 8.797305 5.222532 4.968937 4.684099 0.000000 5.014565 2.105068 6.935060 7.829879 7.468250 5.455220 5.945146 7.599191 7.886851 7.298146 9.337023 7.804131 4.670808 3.249383 2.117550 1.107839 2.665169 3.430103 4.117020 4.459845 8.137531 5.837017 5.667458 7.179397 8.602890 8.985677 7.532558 7.082868 6.964418 8.401172 9.968661 9.673458 9.721959 8.520334 6.856647 8.318859 4.942628 5.297383 4.064904 1.789002 0.000000 6.336859 2.141496 8.576299 9.116009 8.737997 7.050577 7.199022 9.441918 9.496253 9.008887 10.662842 8.718209 6.699487 5.304826 4.144079 2.844299 1.104794 3.326713 2.233440 3.381326 9.174688 6.712784 6.990808 9.229471 10.472438 10.561851 9.193720 8.582308 8.897297 10.103381 11.091738 11.027121 11.215620 9.220793 7.652964 9.250752 7.130942 7.373002 5.350649 3.323456 2.577763 0.000000 6.928396 2.165707 8.879536 9.402088 8.734449 7.298739 7.202731 9.490643 9.345880 9.545322 10.946055 9.219221 6.779516 5.331205 4.118850 2.698301 1.121427 2.778129 2.205087 3.056437 9.094024 6.827368 6.730696 9.201667 10.573054 10.377116 8.850951 9.302098 9.415711 10.637583 11.357577 11.460231 11.369088 9.655944 8.221343 9.911773 7.365935 7.208128 5.955654 2.555727 2.900199 1.799717 0.000000 5.817517 2.163409 7.294545 7.591307 6.621682 5.761612 5.207249 7.687454 7.207789 8.307060 9.069619 7.608006 5.425166 4.221842 3.361325 2.739785 2.747383 1.121571 2.974973 2.206434 6.826522 4.900148 4.536071 7.515320 8.790566 8.149757 6.622307 8.256508 8.348334 9.322149 9.386254 9.766326 9.391490 7.904006 6.760660 8.494590 6.313720 5.597726 5.020950 2.551411 3.729311 3.804580 2.703029 0.000000 4.237876 2.141097 5.773498 5.933365 5.089185 4.267543 3.645120 6.360986 5.904187 6.802209 7.431781 5.834260 4.316564 3.344769 2.822342 2.852371 3.333390 1.103394 3.411075 2.231705 5.314365 3.176139 3.215473 6.374316 7.443051 6.864878 5.528668 6.687094 6.996083 7.791079 7.719912 8.096290 7.857559 6.131113 4.974292 6.719963 5.266346 4.655934 3.536663 3.260329 3.844096 4.184612 3.822894 1.798755 0.000000 6.691206 2.976721 8.924884 9.042885 8.615006 7.455530 7.202262 9.895326 9.666845 9.532654 10.544282 8.379054 7.562204 6.343956 5.361804 4.365429 2.201983 3.247563 1.102941 2.209691 8.784664 6.422464 7.092471 9.932207 10.920441 10.637920 9.452540 9.017804 9.697582 10.561130 10.737113 10.983311 11.214314 8.608891 7.318586 8.979986 8.199549 8.217050 5.823480 4.884656 4.555855 2.412529 3.053222 3.953626 4.022946 0.000000 7.702351 3.288043 9.737564 9.895899 9.215321 8.199389 7.786636 10.488582 10.115649 10.505895 11.406984 9.436827 8.094257 6.780396 5.699182 4.515208 2.205052 3.201367 1.103936 2.232747 9.330263 7.125072 7.427669 10.424922 11.564480 11.067664 9.715655 10.139369 10.605695 11.552377 11.604645 11.965911 11.956754 9.634384 8.425523 10.162871 8.818967 8.559710 6.803043 4.617537 4.858053 2.840049 2.369239 3.391180 4.212959 1.781608 0.000000 6.747696 3.312969 8.415068 8.314570 7.432887 6.967425 6.166020 9.036994 8.386833 9.437419 9.745441 7.944607 7.103543 6.038547 5.249508 4.576663 3.288981 2.207038 2.237810 1.103785 7.358639 5.469736 5.749509 9.116901 10.099549 9.231640 7.979568 9.195504 9.704017 10.401602 9.819738 10.443851 10.244932 7.973498 7.061096 8.822758 8.026762 7.408977 6.016695 4.704409 5.358337 4.264634 3.596226 2.415805 2.790714 2.936765 2.410871 0.000000 5.482930 2.866978 7.390211 7.249328 6.650389 5.992351 5.364048 8.267468 7.792068 8.258290 8.700267 6.647679 6.374313 5.410008 4.734103 4.273703 3.171762 2.186115 2.207197 1.103082 6.660256 4.496817 5.255188 8.455247 9.285186 8.676919 7.601680 7.865008 8.599278 9.215020 8.782506 9.275084 9.339466 6.724010 5.682627 7.417377 7.213583 6.899142 4.782808 4.816173 4.923595 3.872588 3.965209 3.077117 2.426937 2.336545 2.994392 1.784472 0.000000 0.7118827 0.1508196 0.1424475 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= 250 250 250 250 250 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 79113 LenC2= 13950 LenP2D= 43894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 9.43D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 249 249 249 250 250 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -831.548680538584 -831.685015636058 -0.136335097473 -832.019926199743 -0.334910563685 -832.029688766244 -0.009762566501 -832.034421522229 -0.004732755985 -832.034619809580 -0.000198287351 -832.034635716405 -0.000015906825 -832.034645495829 -0.000009779424 -832.034978680260 -0.000333184431 -832.034979309537 -0.000000629277 -832.034979253501 0.000000056036 -832.034979367889 -0.000000114388 -832.034979379836 -0.000000011947 -832.034979380451 -0.000000000615 -832.034979380517 -0.000000000066 -832.034979380551 -0.000000000034 -832.034979381 16 8.288788922460e+02 -5.246592001440e+03 1.929830817202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072462. IVT= 221436 IEndB= 221436 NGot= 939524096 MDV= 381138495 LenX= 381138495 LenY= 381071490 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.76778355e-01 3.41884164e-01 3.87846586e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 7 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 -0.015580578 -0.026108906 -0.009928601 0.003068460 0.005334230 -0.005218799 0.015600186 0.013394967 -0.008998705 -0.006868094 -0.009100813 0.000642853 -0.006099645 -0.005455769 0.010740929 0.011339866 0.001568226 0.014054733 0.005450619 -0.008480583 0.003850490 0.002811101 0.000268922 -0.002851771 0.002698133 -0.003514671 0.008776807 -0.002807611 0.000981083 -0.001091489 0.000315439 0.008237052 0.000159426 -0.002269658 -0.004706241 0.003566339 -0.006020575 0.007232846 0.006785775 0.053647363 0.006743257 -0.007011266 -0.054908401 0.001095825 0.008056863 0.011606592 0.006622369 -0.012136313 -0.006058471 -0.000731306 -0.008793446 0.007125077 -0.012591933 -0.005208790 -0.016751725 -0.006865582 -0.005861294 0.004214666 -0.017033325 0.000552432 -0.000075656 -0.006728356 0.003933169 -0.004281266 -0.001610146 -0.004913875 -0.004446430 0.004115006 0.001015759 -0.004505179 0.006709648 -0.002217628 0.005338472 0.000120565 -0.004730417 0.004148173 -0.002085287 0.004748797 -0.004700776 -0.000017513 0.005526912 -0.002254861 -0.004715961 -0.005821550 -0.000701797 0.008562626 -0.002724563 0.006061918 0.000186702 0.000612747 -0.001504435 -0.005907080 0.001215791 0.002701397 -0.001481021 -0.006361397 0.003251214 0.006197129 0.004812898 0.006626582 -0.005507205 0.003025322 -0.005865868 0.005996413 -0.001898585 0.001837962 0.001049929 -0.006527166 0.004079047 0.005780593 -0.006551912 0.005817848 0.003105327 0.005303098 0.000199188 0.009328243 -0.013850072 -0.003685716 0.002484864 0.015554867 -0.004304160 0.004950529 -0.003632219 -0.001529135 0.006526265 -0.003368544 -0.004745764 0.005735625 0.013294830 0.000723474 0.004236404 0.014228873 0.006095847 0.005286045 -0.000768315 -0.002814964 -0.000023205 -0.003980098 -0.006349482 -0.001368694 0.001925425 0.001130144 -0.005069500 0.004150222 0.003241480 -0.002747593 -0.002088539 0.054908401 0.009219533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -832.057870261166 -832.057879846461 -0.000009585295 -832.057879836133 0.000000010328 -832.057879863272 -0.000000027139 -832.057879864376 -0.000000001104 -832.057879864634 -0.000000000258 -832.057879864662 -0.000000000029 -832.057879864660 0.000000000002 -832.057879865 8 8.275520352956e+02 -5.200047796565e+03 1.907292930660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072462. IVT= 221436 IEndB= 221436 NGot= 939524096 MDV= 381138495 LenX= 381138495 LenY= 381071490 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= 33411 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.740663 -13.991218 -9.952903 -9.945846 -9.918445 -9.917137 -9.914212 -9.907680 -9.905827 -9.901289 -9.898131 -9.894534 -9.892871 -9.890275 -9.885270 -9.884224 -9.880887 -9.871352 -9.866906 -9.857827 -0.913941 -0.850913 -0.786310 -0.726204 -0.709135 -0.675290 -0.672796 -0.663816 -0.652685 -0.642594 -0.608318 -0.591606 -0.580272 -0.554646 -0.531242 -0.520046 -0.518321 -0.473924 -0.456512 -0.448338 -0.440338 -0.434141 -0.424474 -0.417673 -0.413517 -0.400969 -0.393996 -0.389077 -0.383523 -0.372045 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15.957983 15.958439 15.959698 15.958272 15.958062 15.958089 15.957985 15.956994 15.955898 15.955980 15.955815 15.955737 2.450478 1.686562 1.333226 1.537826 1.501806 1.469466 1.368565 1.535282 1.451675 1.466836 1.600677 1.384441 1.457876 1.340135 1.514253 1.368846 1.459912 1.273888 1.367200 1.256101 1.077829 1.208608 1.165289 1.115991 1.138037 1.017572 1.126624 1.061022 1.225199 1.081487 1.106344 1.076688 1.103767 1.134534 1.077084 1.325508 1.129282 1.329552 1.199369 1.127719 1.303073 1.266981 1.257581 1.335184 1.301999 1.489113 1.125605 1.408218 1.349059 1.556190 1.480713 1.390199 1.419797 1.222581 2.178504 1.646509 1.549290 1.382290 1.309062 1.194623 1.340377 1.130164 1.100726 1.116728 1.214674 1.180637 1.130360 1.173389 1.327267 1.376476 1.344923 1.204970 1.200414 1.312773 1.196670 1.306933 1.293598 1.303286 1.245735 1.226045 1.203615 1.111397 1.226436 1.147319 1.199927 1.194859 1.200982 1.214583 1.224596 1.531786 1.312297 1.401539 1.371513 1.436892 1.228393 1.423148 1.384080 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2.806215 3.013032 2.726023 3.075467 3.177552 3.054952 3.093004 3.592887 3.262368 5.220769 57.391311 57.410990 57.408234 57.409170 57.404335 57.395696 57.392915 57.400287 57.406239 57.395746 57.391818 57.374498 57.391333 57.389739 57.395705 57.385459 57.394559 57.444511 80.073809 105.843530 8.275520352956D+02 PT17776.400S Mon May 8 01:07:03 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N 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 -0.425332 -0.037438 0.266673 0.374426 -0.222193 0.339128 -0.596192 -0.591039 -0.496042 -0.873262 -0.815327 -0.791853 -0.683321 0.067995 -0.087625 -0.469838 -0.391596 -0.362632 -0.450961 -0.463727 0.252189 0.251459 0.227943 0.223711 0.236111 0.239051 0.212394 0.227459 0.215020 0.235815 0.221151 0.217536 0.234234 0.199800 0.286279 0.206178 0.244284 0.250498 0.335138 0.217097 0.243480 0.232577 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0.66846 0.84172 0.90801 0.94438 0.10044 0.14454 0.27359 1.17450 0.81375 0.74474 0.35333 0.94477 0.79122 0.81074 0.03637 0.20034 0.17442 1.17450 0.81372 0.74791 0.33651 0.94071 0.80336 0.80046 0.01443 0.21043 0.20712 1.17429 0.81421 0.73399 0.64123 0.86512 0.83456 0.95864 0.11393 0.07369 0.22744 1.17437 0.81421 0.73348 0.62218 0.78711 0.89423 0.93839 0.07903 0.09645 0.23959 1.17436 0.81418 0.73281 0.63059 0.94015 0.84252 0.83957 0.19358 0.07360 0.11082 1.17431 0.81425 0.72590 0.61980 0.89331 0.84958 0.90847 0.15658 0.09831 0.19503 1.17431 0.81424 0.72613 0.62051 0.86174 0.88747 0.90347 0.12253 0.14287 0.19079 0.51891 0.24099 0.51280 0.24547 0.51551 0.27352 0.51965 0.25988 0.51662 0.24607 0.51687 0.25322 0.51617 0.28258 0.50809 0.23097 0.51133 0.28590 0.51100 0.28334 0.51075 0.27612 0.51091 0.27496 0.51606 0.25271 0.51122 0.29433 0.50906 0.20953 0.51094 0.28342 0.50655 0.23633 0.50996 0.24621 0.47924 0.17920 0.50570 0.27897 0.50972 0.24824 0.51708 0.25278 0.51266 0.30920 0.51196 0.31116 0.51654 0.24159 0.51612 0.25365 0.51523 0.27435 0.51474 0.27945 0.51551 0.25475 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N 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 -0.469163 -0.078380 0.260787 0.351397 -0.202337 0.290175 -0.566579 -0.559932 -0.481492 -0.822002 -0.796975 -0.781750 -0.596742 -0.044179 -0.049138 -0.437097 -0.379043 -0.352164 -0.435532 -0.444052 0.240102 0.241725 0.210965 0.220463 0.237309 0.229912 0.201257 0.260932 0.202770 0.205654 0.213134 0.214132 0.231229 0.194446 0.281410 0.205640 0.257121 0.243837 0.341564 0.215331 0.242040 0.230136 0.178147 0.176877 0.241865 0.230224 0.210421 0.205813 0.229743 0.00000 -6.59068278e-01 1.42324086e-01 7.80569167e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6752 0.3618 1.9840 2.6217 -109.2280 -122.0773 -127.0231 0.9646 1.1285 -1.2595 10.2148 -2.6345 -7.5803 0.9646 1.1285 -1.2595 -92.8655 11.3553 5.9036 -13.0434 9.5111 4.3718 -15.7593 4.8797 0.3935 2.9927 -8344.5656 -1449.6294 -892.7465 -24.3369 31.4707 -19.5595 5.6394 49.6143 22.9570 -1662.6021 -1577.3951 -388.4014 -13.2086 25.7052 -10.5073 0 -832.0578799 2.806E-9 1.336E-5 7.5944389,-1.9586766,-5.6357623,0.717149,0.8389916,-0.936415 C01 [X(C18H29N1O1)] -0.6590683 0.1423241 0.7805692 @ -0.000029852 -0.000027419 -0.000061540 0.000007837 0.000003144 0.000001665 -0.000009149 -0.000001733 -0.000001785 -0.000006981 -0.000028988 -0.000010259 0.000001712 0.000024446 0.000008732 0.000025973 0.000045421 0.000086045 0.000017007 -0.000015194 -0.000028539 -0.000001681 -0.000006297 -0.000008289 -0.000015143 0.000000501 0.000013478 0.000004290 -0.000005413 -0.000006102 0.000000249 0.000001460 0.000006727 0.000004714 0.000000391 0.000001174 0.000025467 -0.000038328 -0.000017241 -0.000012300 -0.000005693 0.000003486 -0.000006932 -0.000000945 0.000010793 0.000001579 -0.000022451 -0.000011885 -0.000007495 0.000001468 0.000009523 -0.000006612 0.000020556 0.000011724 0.000006120 0.000004647 0.000000547 0.000008581 0.000001120 -0.000020550 -0.000000308 0.000002703 0.000001883 -0.000009464 -0.000000616 0.000010710 0.000000388 0.000004350 0.000004355 -0.000004831 -0.000003985 0.000004720 0.000002625 0.000000312 0.000005792 -0.000009838 0.000000527 0.000000469 0.000000163 0.000003859 0.000002566 -0.000002040 0.000005987 0.000007439 0.000009007 -0.000000691 0.000006954 0.000001189 -0.000004283 0.000002686 -0.000003296 -0.000001538 0.000004183 0.000003338 -0.000003532 0.000001365 0.000000949 -0.000001981 -0.000005993 0.000000067 0.000005347 -0.000000324 0.000002086 -0.000000167 0.000001305 -0.000001696 0.000008906 -0.000001781 0.000006507 0.000008569 0.000003212 -0.000003820 0.000012947 0.000006797 0.000007340 -0.000006542 -0.000003221 -0.000005649 0.000002589 -0.000000225 0.000001425 0.000006316 -0.000002625 -0.000002954 0.000001401 -0.000006518 0.000003924 0.000000963 -0.000010985 0.000003583 -0.000006937 -0.000008159 0.000001175 -0.000003533 -0.000004066 -0.000002235 0.000008210 -0.000003779 -0.000002731 -0.000000116 -0.000008338 0.000000500 0.000008085 0.000000329 -0.000002787 0.000002154 0.000003545 246.19869999999986 AuxInfo=1/0/N:11,12,10,14,15,19,20,9,13,8,16,17,18,7,5,4,3,6,2,1/E:(1,2)(6,7)(12,13)/CRV:4.2,5.2/rA:49ONCCCCCCCCCCCC2C2CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5s6;s3;s5s8;s3;s4;s4;s6;s13;s14;s2s15;s2;s2;s17;s18s19;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s1;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000039549 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:11,12,10,14,15,19,20,9,13,8,16,17,18,7,5,4,3,6,2,1/E:(1,2)(6,7)(12,13)/CRV:4.2,5.2/rA:49ONCCCCCCCCCCCC2C2CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5s6;s3;s5s8;s3;s4;s4;s6;s13;s14;s2s15;s2;s2;s17;s18s19;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s1;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1387.inp" -scrdir="/scratch/" chk=000039549-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 000039549 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 14 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 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000433 0.000082 0.078448 0.024703 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.713588e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1633.1449714247 258 596 258 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:11,12,10,14,15,19,20,9,13,8,16,17,18,7,5,4,3,6,2,1/E:(1,2)(6,7)(12,13)/CRV:4.2,5.2/rA:49ONCCCCCCCCCCCC2C2CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5s6;s3;s5s8;s3;s4;s4;s6;s13;s14;s2s15;s2;s2;s17;s18s19;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s1;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.789562 0.000000 2.475514 6.799533 0.000000 3.127990 7.286257 1.597107 0.000000 3.518197 6.733805 2.299108 1.570820 0.000000 1.478643 5.226236 1.583140 2.478275 2.460150 0.000000 2.532516 5.188067 2.472313 2.438551 1.555395 1.575432 0.000000 3.817946 7.538032 1.566525 2.425814 2.446983 2.529824 2.989376 0.000000 4.324752 7.450262 2.473929 2.450849 1.561288 2.948600 2.508881 1.570741 0.000000 2.845032 7.471071 1.530601 2.671397 3.775666 2.614969 3.862976 2.601040 3.874488 0.000000 4.570223 8.836193 2.641230 1.551637 2.612917 3.914938 3.875398 2.924269 2.968975 3.270649 0.000000 2.978263 7.071719 2.662522 1.549555 2.621049 3.053782 2.982134 3.884207 3.890847 3.278709 2.481172 0.000000 2.451835 4.915402 2.646831 3.888006 3.614968 1.567880 2.614100 2.954998 3.547747 3.357682 5.176105 4.616230 0.000000 2.808991 3.551068 3.931622 4.965073 4.539016 2.509944 3.176697 4.376697 4.713655 4.582605 6.389297 5.390423 1.474477 0.000000 3.519498 2.456432 5.057908 5.954759 5.463464 3.549022 3.976581 5.579627 5.784780 5.672755 7.439376 6.174852 2.707932 1.235198 0.000000 4.668388 1.480980 6.457937 7.239587 6.702679 4.913179 5.164690 7.032177 7.135151 7.040431 8.760058 7.281899 4.183247 2.711085 1.475894 0.000000 6.159473 1.487341 8.261811 8.714923 8.170054 6.696186 6.636146 9.024454 8.919134 8.873343 10.265160 8.394877 6.364102 4.961225 3.792219 2.484376 0.000000 5.035197 1.486226 6.749736 6.989272 6.185291 5.202856 4.720163 7.351486 6.957110 7.682991 8.502859 6.828588 5.077534 3.890703 3.044444 2.504724 2.358906 0.000000 6.636790 2.393185 8.733298 8.912228 8.320524 7.205668 6.872104 9.556169 9.257585 9.454394 10.432626 8.423185 7.163535 5.880992 4.839976 3.757936 1.553732 2.465169 0.000000 5.911722 2.372457 7.771785 7.784388 7.052731 6.285588 5.684291 8.512567 8.032262 8.676808 9.267953 7.359907 6.409334 5.288761 4.451589 3.755789 2.474087 1.547769 1.568467 0.000000 4.357248 7.156795 3.353166 2.270935 1.103847 3.455620 2.240013 3.435785 2.250139 4.772543 2.961537 2.957364 4.609199 5.378405 6.179579 7.299691 8.530089 6.414689 8.493341 7.114730 0.000000 2.517174 4.779099 3.185148 2.846440 2.211210 2.203242 1.103878 3.986721 3.489676 4.404373 4.310865 2.796292 3.343929 3.556636 4.088016 5.059753 6.151018 4.246193 6.191826 4.969773 2.528315 0.000000 3.292515 4.883086 3.278264 3.419692 2.221677 2.244659 1.105492 3.391344 2.702672 4.681973 4.743093 4.074738 2.634694 2.945280 3.640857 4.768880 6.314822 4.263166 6.602003 5.375472 2.716349 1.785885 0.000000 4.067634 7.363961 2.240109 3.423480 3.273424 2.757386 3.425803 1.102975 2.247742 3.000261 4.016375 4.788075 2.547415 3.971047 5.193066 6.659195 8.832566 7.280892 9.520727 8.571516 4.276694 4.479672 3.567825 0.000000 4.631163 8.605201 2.192195 2.812651 3.165350 3.495974 3.984028 1.104468 2.225802 2.744080 2.713783 4.276789 3.949812 5.404954 6.622618 8.085070 10.089791 8.441350 10.618142 9.574455 4.020452 4.918255 4.449660 1.763715 0.000000 5.308397 8.500551 3.263486 2.932963 2.222478 3.992207 3.482580 2.227745 1.104405 4.517695 2.884735 4.379792 4.624443 5.812827 6.880155 8.217962 9.958906 7.930531 10.231819 8.947870 2.515892 4.359827 3.674581 2.954325 2.382752 0.000000 4.689688 7.101565 3.219133 3.405479 2.215890 3.242390 2.648825 2.240572 1.105927 4.628536 4.067520 4.732666 3.437737 4.421962 5.417064 6.711363 8.543101 6.530926 8.928436 7.698024 2.748973 3.669162 2.368076 2.432856 3.016086 1.777407 0.000000 2.482387 7.202448 2.181294 2.974977 4.200582 2.843530 4.092342 3.553565 4.640752 1.102285 3.709471 3.025203 3.747834 4.717795 5.659169 6.909321 8.535248 7.512922 9.058337 8.370357 5.115402 4.369968 5.010637 3.977671 3.782252 5.328030 5.388950 0.000000 3.181234 7.439438 2.192872 3.621310 4.479895 2.919532 4.358645 2.874147 4.324896 1.107051 4.247037 4.302961 3.116599 4.326975 5.428729 6.806748 8.818848 7.794540 9.569179 8.905152 5.545162 4.992149 4.999262 2.854788 3.044724 5.030746 4.896710 1.780953 0.000000 3.878103 8.553808 2.182727 2.920527 4.186100 3.570898 4.622081 2.863697 4.142127 1.106371 2.951603 3.604756 4.337525 5.636009 6.753669 8.135726 9.961323 8.709223 10.500715 9.674926 5.088945 5.185899 5.460479 3.397019 2.563520 4.535479 5.027649 1.798152 1.782154 0.000000 5.217546 9.260748 3.587358 2.185906 2.967259 4.657072 4.314689 3.886120 3.572980 4.279946 1.106589 2.642877 6.013384 7.119708 8.091620 9.337696 10.648687 8.801737 10.659409 9.421892 2.904517 4.559055 5.169940 4.989072 3.726892 3.324955 4.612811 4.566252 5.298746 3.976689 0.000000 4.760093 9.318018 2.927006 2.197285 3.558426 4.339236 4.621531 3.423061 3.866294 3.000383 1.106408 2.754590 5.573387 6.814933 7.877037 9.205546 10.730207 9.132480 10.950499 9.883359 4.003429 5.002981 5.559340 4.431601 3.019428 3.831473 4.965216 3.330382 4.000480 2.405123 1.780408 0.000000 5.192006 9.311790 2.938662 2.243776 2.839161 4.279022 4.219009 2.608845 2.604438 3.634356 1.102278 3.485227 5.304062 6.617528 7.734659 9.111227 10.772591 8.937613 11.012049 9.815198 3.200706 4.858847 4.902723 3.650415 2.138528 2.212612 3.678108 4.322834 4.432853 3.215460 1.779837 1.784476 0.000000 3.923799 7.556960 3.596960 2.188507 2.890576 3.932690 3.461211 4.600351 4.277728 4.329628 2.738593 1.107579 5.492336 6.190598 6.899635 7.922149 8.825847 7.136433 8.670277 7.505435 2.797142 3.110760 4.468088 5.570828 4.945574 4.587826 5.099368 4.111731 5.370618 4.537661 2.430495 3.160524 3.735228 0.000000 2.225104 6.073281 2.864464 2.223071 2.919946 2.682792 2.677211 4.229893 4.264848 3.470821 3.473483 1.098790 4.201637 4.717586 5.358358 6.362585 7.360449 5.910008 7.392956 6.403393 3.325575 2.220063 3.740420 4.963066 4.825504 4.953916 4.923690 3.032297 4.346763 4.074617 3.703381 3.742919 4.396604 1.800822 0.000000 3.367617 7.751535 3.025894 2.191038 3.568878 3.675949 3.949717 4.335709 4.640024 3.111485 2.659351 1.106763 5.170326 6.002179 6.806200 7.917947 9.040843 7.663939 9.117033 8.167778 3.967037 3.806043 5.053682 5.226499 4.525866 5.056467 5.563443 2.656410 4.177629 3.243838 2.878407 2.465762 3.725774 1.784423 1.772897 0.000000 2.762698 5.559376 2.808807 4.296044 4.350170 2.193893 3.549157 3.142794 4.140718 3.002351 5.431666 5.023767 1.107966 2.118774 3.259267 4.685285 6.945070 5.941108 7.866292 7.260249 5.413416 4.253322 3.707919 2.581549 3.936381 5.141015 4.162603 3.426265 2.428790 3.962468 6.379573 5.631777 5.533744 6.009536 4.671165 5.366008 0.000000 3.416311 5.484783 2.965539 4.114667 3.539428 2.208745 2.783140 2.674423 3.067664 3.887824 5.250220 5.111829 1.104899 2.115047 3.264361 4.694222 6.924260 5.444795 7.704806 6.845922 4.483301 3.714944 2.493688 2.055794 3.680613 4.089703 2.699009 4.496835 3.641372 4.710291 6.079005 5.776784 5.163545 5.888390 4.853767 5.752591 1.786466 0.000000 0.995898 3.829260 3.332848 3.995581 4.113694 2.014646 2.835715 4.510269 4.904028 3.741558 5.488929 3.801892 2.488071 2.280036 2.708021 3.730270 5.184766 4.211400 5.738003 5.120847 4.883573 2.677090 3.334929 4.598940 5.414659 5.946597 5.075367 3.381012 3.896259 4.810309 6.093125 5.739017 6.074342 4.640340 2.905297 4.259119 2.900857 3.498762 0.000000 5.569467 2.163886 7.112779 7.913426 7.208778 5.588528 5.711875 7.479978 7.486265 7.790058 9.404249 8.096973 4.686345 3.251266 2.124233 1.123392 2.808030 2.790034 4.085661 4.089730 7.766529 5.709414 5.121395 7.010096 8.544443 8.537595 6.910897 7.775150 7.502504 8.864412 9.984510 9.921359 9.655003 8.701803 7.232660 8.797305 5.222532 4.968937 4.684100 0.000000 5.014565 2.105068 6.935059 7.829879 7.468250 5.455220 5.945145 7.599191 7.886851 7.298145 9.337022 7.804131 4.670808 3.249383 2.117549 1.107839 2.665169 3.430103 4.117021 4.459845 8.137531 5.837017 5.667458 7.179396 8.602890 8.985677 7.532558 7.082867 6.964418 8.401172 9.968661 9.673457 9.721959 8.520334 6.856647 8.318859 4.942628 5.297383 4.064904 1.789002 0.000000 6.336860 2.141496 8.576299 9.116009 8.737998 7.050578 7.199022 9.441919 9.496254 9.008887 10.662842 8.718209 6.699488 5.304826 4.144079 2.844299 1.104794 3.326713 2.233440 3.381326 9.174688 6.712784 6.990808 9.229471 10.472438 10.561852 9.193720 8.582309 8.897297 10.103382 11.091739 11.027121 11.215620 9.220794 7.652965 9.250752 7.130943 7.373002 5.350649 3.323456 2.577764 0.000000 6.928396 2.165707 8.879535 9.402088 8.734449 7.298739 7.202730 9.490643 9.345880 9.545322 10.946055 9.219221 6.779516 5.331205 4.118849 2.698301 1.121427 2.778129 2.205087 3.056436 9.094024 6.827368 6.730696 9.201667 10.573054 10.377117 8.850951 9.302097 9.415711 10.637583 11.357577 11.460230 11.369088 9.655944 8.221344 9.911773 7.365934 7.208128 5.955654 2.555727 2.900200 1.799717 0.000000 5.817517 2.163409 7.294545 7.591308 6.621683 5.761613 5.207249 7.687454 7.207789 8.307060 9.069619 7.608007 5.425166 4.221843 3.361325 2.739785 2.747383 1.121571 2.974973 2.206434 6.826523 4.900148 4.536072 7.515321 8.790566 8.149757 6.622307 8.256508 8.348334 9.322149 9.386254 9.766326 9.391491 7.904006 6.760660 8.494590 6.313721 5.597726 5.020951 2.551411 3.729311 3.804580 2.703029 0.000000 4.237876 2.141097 5.773498 5.933365 5.089185 4.267543 3.645120 6.360986 5.904187 6.802208 7.431781 5.834260 4.316564 3.344769 2.822342 2.852370 3.333390 1.103395 3.411075 2.231706 5.314365 3.176138 3.215473 6.374316 7.443051 6.864878 5.528668 6.687094 6.996083 7.791079 7.719912 8.096289 7.857559 6.131114 4.974292 6.719964 5.266346 4.655933 3.536663 3.260330 3.844096 4.184613 3.822894 1.798755 0.000000 6.691206 2.976722 8.924884 9.042885 8.615007 7.455530 7.202262 9.895327 9.666845 9.532654 10.544282 8.379055 7.562204 6.343957 5.361804 4.365428 2.201983 3.247563 1.102941 2.209691 8.784665 6.422464 7.092471 9.932208 10.920441 10.637920 9.452540 9.017804 9.697582 10.561130 10.737113 10.983311 11.214315 8.608891 7.318587 8.979986 8.199549 8.217050 5.823480 4.884656 4.555855 2.412528 3.053222 3.953626 4.022947 0.000000 7.702351 3.288044 9.737563 9.895899 9.215321 8.199389 7.786635 10.488582 10.115649 10.505894 11.406984 9.436827 8.094257 6.780396 5.699181 4.515207 2.205053 3.201367 1.103936 2.232746 9.330263 7.125071 7.427668 10.424922 11.564480 11.067664 9.715654 10.139369 10.605695 11.552377 11.604645 11.965910 11.956753 9.634384 8.425523 10.162871 8.818966 8.559710 6.803043 4.617537 4.858054 2.840049 2.369239 3.391179 4.212959 1.781608 0.000000 6.747695 3.312969 8.415067 8.314570 7.432887 6.967426 6.166019 9.036993 8.386833 9.437418 9.745440 7.944607 7.103542 6.038547 5.249508 4.576662 3.288981 2.207037 2.237809 1.103784 7.358638 5.469735 5.749508 9.116901 10.099549 9.231640 7.979567 9.195504 9.704016 10.401602 9.819738 10.443850 10.244931 7.973498 7.061096 8.822758 8.026761 7.408977 6.016694 4.704409 5.358337 4.264633 3.596226 2.415805 2.790714 2.936765 2.410871 0.000000 5.482930 2.866979 7.390211 7.249328 6.650389 5.992351 5.364048 8.267468 7.792068 8.258289 8.700267 6.647679 6.374314 5.410009 4.734103 4.273703 3.171763 2.186115 2.207197 1.103083 6.660256 4.496817 5.255188 8.455248 9.285186 8.676919 7.601680 7.865008 8.599278 9.215020 8.782506 9.275084 9.339466 6.724009 5.682627 7.417377 7.213583 6.899142 4.782808 4.816174 4.923596 3.872589 3.965209 3.077118 2.426938 2.336546 2.994392 1.784471 0.000000 C18H29NO 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 0 246.19869999999986 AuxInfo=1/0/N:11,12,10,14,15,19,20,9,13,8,16,17,18,7,5,4,3,6,2,1/E:(1,2)(6,7)(12,13)/CRV:4.2,5.2/rA:49ONCCCCCCCCCCCC2C2CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5s6;s3;s5s8;s3;s4;s4;s6;s13;s14;s2s15;s2;s2;s17;s18s19;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s1;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7118827 0.1508196 0.1424475 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= 15931 NPrTT= 79113 LenC2= 13950 LenP2D= 43894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 9.43D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 249 249 250 251 251 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -831.612474248562 -831.734322939007 -0.121848690444 -832.041582722610 -0.307259783603 -832.051542190269 -0.009959467659 -832.057098795852 -0.005556605583 -832.057422236049 -0.000323440197 -832.057480271798 -0.000058035749 -832.057494806107 -0.000014534308 -832.057872800279 -0.000377994173 -832.057873676993 -0.000000876714 -832.057873634220 0.000000042774 -832.057873797490 -0.000000163271 -832.057873801688 -0.000000004198 -832.057873802841 -0.000000001152 -832.057873803091 -0.000000000250 -832.057873803110 -0.000000000019 -832.057873803 16 8.275519619102e+02 -5.200047673120e+03 1.907292865982e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072898. IVT= 221872 IEndB= 221872 NGot= 939524096 MDV= 381138059 LenX= 381138059 LenY= 381071054 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= 33411 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566865222. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 2.55D+02 6.81D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.21D+02 4.25D+00. 147 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 3.88D-01 1.22D-01. 147 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 6.46D-05 7.11D-04. 64 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 5.04D-09 6.34D-06. 3 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 2.92D-13 3.94D-08. 1 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 3.75D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 656 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.958 -1.981 179.455 -3.931 -0.661 164.430 374.475 0.398 286.913 -8.335 -3.053 283.032 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5018.900S Mon May 8 01:28:07 2017 -18.74065 -13.99123 -9.95289 -9.94585 -9.91845 -9.91714 -9.91421 -9.90768 -9.90583 -9.90129 -9.89815 -9.89453 -9.89287 -9.89028 -9.88527 -9.88422 -9.88088 -9.87136 -9.86691 -9.85784 -0.91393 -0.85091 -0.78631 -0.72621 -0.70914 -0.67529 -0.67280 -0.66382 -0.65269 -0.64259 -0.60832 -0.59161 -0.58027 -0.55465 -0.53124 -0.52005 -0.51832 -0.47392 -0.45650 -0.44834 -0.44034 -0.43414 -0.42448 -0.41767 -0.41352 -0.40097 -0.39400 -0.38908 -0.38352 -0.37205 -0.36985 -0.35432 -0.34081 -0.33916 -0.33508 -0.33163 -0.32953 -0.32408 -0.32107 -0.31511 -0.30491 -0.30132 -0.29973 -0.29836 -0.28935 -0.28135 -0.27698 -0.27528 -0.26245 -0.25187 -0.25053 -0.24039 -0.22728 -0.22430 -0.20132 -0.16733 0.00158 0.01995 0.05891 0.07240 0.07952 0.08527 0.08769 0.09339 0.09550 0.09697 0.10394 0.11174 0.11934 0.12007 0.12284 0.12948 0.13452 0.13494 0.13794 0.14136 0.14443 0.14724 0.15327 0.15745 0.16106 0.16199 0.16583 0.17101 0.17220 0.17959 0.18217 0.19072 0.19224 0.19428 0.19708 0.20487 0.21016 0.21100 0.21618 0.21802 0.22686 0.22978 0.23306 0.23829 0.24502 0.25541 0.25950 0.26434 0.27061 0.27226 0.27626 0.28002 0.28168 0.28559 0.29352 0.30016 0.30332 0.31041 0.31605 0.32668 0.32825 0.32968 0.33830 0.34317 0.35073 0.35373 0.36465 0.37052 0.37758 0.37977 0.38536 0.38972 0.40143 0.41018 0.41708 0.42026 0.42286 0.42788 0.43683 0.44437 0.45128 0.45805 0.46990 0.47076 0.48410 0.48597 0.50250 0.51330 0.51823 0.53065 0.53170 0.55640 0.56298 0.56883 0.58164 0.59639 0.60563 0.61329 0.63554 0.64326 0.65236 0.66503 0.70487 0.71802 0.73695 0.77178 0.79895 0.82318 0.83389 0.84714 0.86028 0.88849 0.89108 0.90273 0.91219 0.92317 0.94086 0.95277 0.96133 0.96884 0.98188 0.98859 0.99416 0.99948 1.00911 1.02813 1.04296 1.05512 1.06536 1.07408 1.09147 1.09211 1.09704 1.11175 1.12509 1.13293 1.14450 1.15323 1.15792 1.17790 1.18624 1.19488 1.20545 1.21032 1.22917 1.23232 1.24336 1.24668 1.25400 1.26526 1.27867 1.31919 1.33732 1.34734 1.35217 1.37561 1.43544 1.49911 1.52408 1.55241 1.55582 1.82526 22.39390 22.47953 22.51283 22.58792 22.59130 22.60832 22.63014 22.63569 22.64271 22.66526 22.67866 22.68052 22.69729 22.70209 22.71661 22.72481 22.74532 22.86645 31.53403 41.60255 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N 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 -0.469137 -0.078440 0.260693 0.351441 -0.202543 0.290150 -0.566303 -0.559964 -0.481414 -0.822033 -0.797038 -0.781968 -0.596590 -0.044197 -0.049133 -0.437055 -0.379009 -0.352111 -0.435488 -0.444135 0.240147 0.241664 0.210893 0.220425 0.237307 0.229915 0.201230 0.260967 0.202772 0.205671 0.213163 0.214171 0.231231 0.194507 0.281437 0.205725 0.257095 0.243831 0.341561 0.215338 0.242028 0.230128 0.178126 0.176851 0.241885 0.230213 0.210416 0.205825 0.229751 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 O N C C C C C C C C C C C C C C C C C C -0.127576 -0.078440 0.260693 0.351441 0.037605 0.290150 -0.113745 -0.102232 -0.050269 -0.152623 -0.138474 -0.100299 -0.095663 -0.044197 -0.049133 0.020310 0.029245 0.066625 0.005141 -0.008558 0.00000 6.65480138e-01 -8.83563063e-02 7.83276480e-01 2.48957883e+02 -1.98133963e+00 1.79455327e+02 -3.93120827e+00 -6.60888049e-01 1.64430240e+02 -10.2039 -0.0005 -0.0004 0.0009 2.1676 6.1371 15.2543 22.2490 31.4998 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1224 20.8526 31.3947 53.1325 75.3468 87.7732 114.0273 160.5633 175.5503 192.7186 196.7550 214.4469 220.9807 235.2731 248.3583 262.8429 285.1322 296.4351 314.9578 319.8578 347.6420 351.7134 370.1787 390.5394 392.8408 411.0584 426.5454 430.5272 464.2082 500.9530 524.3493 578.5762 598.0866 611.6925 636.3861 650.8268 700.3362 732.9816 754.2620 783.4268 818.7047 841.4133 846.3996 852.8427 861.2099 877.5127 895.6335 898.0217 915.5689 941.8211 944.5865 948.7484 954.5527 964.1595 972.0999 980.5416 993.6761 997.3177 1026.9197 1053.6142 1058.9511 1065.6109 1087.5557 1092.9981 1112.5602 1116.9806 1129.0681 1143.0372 1154.2372 1164.4024 1179.4697 1185.7938 1189.8865 1190.9392 1203.7959 1213.3679 1222.0805 1223.0315 1226.9222 1230.7455 1240.3353 1255.3986 1265.8857 1266.6263 1283.9302 1288.6469 1291.8315 1295.5168 1307.0763 1315.0158 1338.7220 1346.3735 1371.4680 1380.4973 1387.3666 1400.7338 1439.3846 1453.8548 1457.6846 1461.7181 1465.2771 1468.1656 1470.6325 1478.7387 1480.4167 1480.8028 1486.1611 1489.8978 1494.2215 1504.9182 1508.3021 2274.2722 2812.1356 2831.7609 2847.1711 2972.2901 2975.9906 2978.9470 2982.5496 2997.3032 2998.9429 3002.5078 3013.8562 3018.4062 3025.6723 3035.1158 3042.1817 3043.6918 3049.6422 3050.7387 3052.0598 3053.0209 3059.4541 3065.6394 3069.9523 3072.7189 3088.9158 3094.8963 3096.1053 3120.7522 3470.0106 3.2196 3.9489 3.0945 2.1633 3.0478 2.8352 2.4883 2.8654 1.3180 1.3283 2.4618 1.9695 1.7198 1.6373 2.4803 2.7522 3.0605 3.3395 2.4616 2.1011 3.2831 2.7880 4.1298 2.7327 2.3264 1.8257 1.5373 2.5428 3.4206 2.3978 3.4265 3.8179 3.5788 3.0878 3.2043 3.1754 3.9620 2.7618 1.4840 2.9632 1.5230 1.9070 2.5548 2.5815 2.0278 2.2552 2.5662 1.9779 1.9763 1.6072 1.9029 1.6817 1.7817 2.1267 1.6444 1.6781 1.7236 1.6467 1.6353 2.0082 2.4802 1.7322 1.4891 1.5897 2.2299 2.0239 2.9835 2.3013 2.1321 2.6537 1.8709 1.2318 1.3540 1.6354 1.9068 1.8427 1.6005 1.2369 1.5844 1.3370 1.9574 1.3209 2.0335 1.4617 1.1986 1.7618 1.3313 1.4678 1.8526 1.3477 1.4651 1.7698 1.4999 1.1985 1.2259 1.1919 1.0846 1.0796 1.0672 1.0600 1.0820 1.0537 1.0617 1.0843 1.0808 1.0606 1.0561 1.0695 1.1048 1.0577 1.0771 11.7081 1.0710 1.0716 1.0707 1.0393 1.0376 1.0377 1.0590 1.0603 1.0845 1.0620 1.0597 1.0641 1.0674 1.0839 1.0957 1.0973 1.0980 1.0981 1.0883 1.0974 1.0975 1.1022 1.1047 1.1019 1.0968 1.1054 1.0975 1.0954 1.0653 0.0002 0.0010 0.0018 0.0036 0.0102 0.0129 0.0191 0.0435 0.0239 0.0291 0.0562 0.0534 0.0495 0.0534 0.0901 0.1120 0.1466 0.1729 0.1439 0.1267 0.2338 0.2032 0.3334 0.2456 0.2115 0.1818 0.1648 0.2777 0.4343 0.3545 0.5551 0.7530 0.7543 0.6807 0.7646 0.7925 1.1449 0.8742 0.4974 1.0715 0.6015 0.7955 1.0783 1.1063 0.8861 1.0232 1.2128 0.9398 0.9761 0.8400 1.0003 0.8919 0.9565 1.1648 0.9156 0.9506 1.0027 0.9650 1.0161 1.3135 1.6387 1.1589 1.0377 1.1189 1.6262 1.4878 2.2408 1.7715 1.6736 2.1199 1.5335 1.0205 1.1295 1.3666 1.6280 1.5984 1.4083 1.0901 1.4052 1.1932 1.7743 1.2266 1.9199 1.3817 1.1641 1.7237 1.3090 1.4514 1.8648 1.3731 1.5471 1.8902 1.6622 1.3457 1.3902 1.3778 1.3240 1.3445 1.3361 1.3344 1.3688 1.3382 1.3528 1.3970 1.3956 1.3702 1.3743 1.3988 1.4533 1.4113 1.4437 35.6797 4.9904 5.0629 5.1139 5.4095 5.4143 5.4259 5.5506 5.6125 5.7469 5.6407 5.6713 5.7118 5.7574 5.8826 5.9745 5.9895 6.0165 6.0215 5.9729 6.0269 6.0526 6.1032 6.1344 6.1298 6.1658 6.2383 6.1983 6.2857 7.5576 0.0911 0.2120 0.3764 0.0333 0.6525 0.4181 0.3994 0.8078 0.9402 0.4377 0.6857 0.1074 5.7435 3.5197 1.0146 1.7852 1.5228 4.5102 1.0344 7.2463 0.9421 2.7935 2.3086 2.2019 9.0740 37.4145 53.1462 10.1405 2.2499 4.5583 1.0493 2.3306 4.0672 2.4235 0.9631 2.3261 6.1267 1.3491 1.0865 2.9878 4.6282 8.5563 1.7747 4.7225 13.2463 7.5474 6.6225 1.1864 1.4295 3.1606 7.0860 2.4031 4.1780 31.4927 0.8118 0.7678 0.8767 1.1240 3.9235 17.4760 7.3343 21.0235 0.7373 2.8901 41.6897 12.0812 10.4173 16.4196 6.0163 13.1521 1.4970 2.5924 2.5396 4.3847 9.0941 14.2650 6.9445 2.7409 10.5634 2.5292 0.0762 13.3155 1.4710 7.7863 5.1457 3.7028 10.6897 6.6076 6.4381 18.5290 11.5740 32.3895 20.3165 11.0016 18.6570 39.2611 6.3219 3.5862 4.2434 0.4571 1.7104 7.0408 15.5633 10.8818 4.6962 13.9082 4.9654 5.2857 1.7650 6.1924 21.8378 4.3308 55.3944 67.3420 204.2955 29.9340 32.5788 70.4540 22.0847 39.2035 18.8977 34.5918 21.5064 51.2667 58.0406 63.6992 28.9929 2.2294 20.1932 22.6141 18.3236 49.3779 50.5156 10.1393 2.3675 99.3075 31.2504 71.5470 18.7684 5.8715 36.4126 8 7 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 0.06 0.04 0.04 -0.02 -0.03 0.01 0.02 0.02 -0.03 0.04 0.02 0.03 0.00 -0.05 0.05 0.02 -0.01 0.02 0.01 -0.06 0.08 -0.02 -0.03 -0.07 -0.04 -0.08 -0.01 0.05 0.08 -0.07 0.04 0.03 0.00 0.08 0.06 0.08 -0.01 -0.04 -0.03 -0.01 -0.04 0.03 0.00 -0.03 0.08 0.00 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