Gaussian 09 GINC-KIMIK2068 CBGUSER 000025900 EM64L-G09RevD.01 29-Apr-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 322.25159999999977 0 1 AuxInfo=1/0/N:10,11,25,26,22,23,24,21,16,8,20,18,17,14,6,13,5,19,15,12,7,9,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,25.1/rA:59OO1NCCCC3CC3CCC3CC3C3C3C3C3CC3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s1s2s4;s5;s5;s7;s3s8;s7;s12;s14;s12;s15s16;s1;s15;s17;s3;s3;s20s21;s19;s19;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8243.inp" -scrdir="/scratch/" chk=000025900.chk nprocshared=4 mem=3GB #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 000025900 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 21 21 22 22 22 23 23 23 24 25 25 25 26 26 26 9 19 9 13 22 23 5 6 7 9 10 11 27 8 28 29 12 14 13 30 31 32 33 34 35 36 37 15 17 38 39 16 40 18 20 18 41 21 42 43 25 26 44 24 45 24 46 47 48 49 50 51 52 53 54 55 56 57 58 59 1.364 1.4312 1.2275 1.4582 1.4639 1.464 1.5864 1.5725 1.5558 1.5569 1.5414 1.5393 1.0984 1.5381 1.0974 1.0853 1.3746 1.3695 1.5301 1.0914 1.096 1.0961 1.0976 1.0917 1.097 1.0931 1.0923 1.4151 1.4045 1.0981 1.0972 1.3917 1.0779 1.4045 1.4044 1.3952 1.0864 1.3951 1.0784 1.088 1.5212 1.5211 1.0973 1.3951 1.0881 1.3919 1.0864 1.0963 1.0972 1.0943 1.0957 1.0962 1.0957 1.0861 1.0961 1.092 1.0952 1.0941 1.0954 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 9 13 13 22 5 5 5 6 6 7 4 4 4 10 10 11 4 4 4 8 8 28 4 4 12 6 6 6 13 13 30 1 1 2 5 5 5 32 32 33 5 5 5 35 35 36 7 7 15 3 3 3 8 8 38 7 7 16 12 12 18 14 14 18 12 12 21 15 15 16 1 1 1 25 25 26 15 15 24 17 17 24 3 3 3 47 47 48 3 3 3 50 50 51 20 20 21 19 19 19 54 54 55 19 19 19 57 57 58 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 19 22 23 23 6 7 9 7 9 9 10 11 27 11 27 27 8 28 29 28 29 29 12 14 14 13 30 31 30 31 31 2 4 4 32 33 34 33 34 34 35 36 37 36 37 37 15 17 17 8 38 39 38 39 39 16 40 40 18 20 20 18 41 41 21 42 42 16 43 43 25 26 44 26 44 44 24 45 45 24 46 46 47 48 49 48 49 49 50 51 52 51 52 52 21 53 53 54 55 56 55 56 56 57 58 59 58 59 59 115.876 110.6216 110.6076 110.2887 111.461 114.4533 106.5789 106.1967 109.9544 108.1432 113.8541 114.4233 107.8581 107.5225 107.326 105.3024 115.689 108.1242 117.219 106.2028 107.7673 100.1847 119.9632 115.1351 124.9017 110.8342 108.0292 110.0456 110.2175 109.8124 107.8368 124.43 111.7565 123.777 110.2467 110.5058 116.1707 106.1924 108.6675 104.4784 109.6569 112.7594 112.3706 106.7325 106.0685 108.8873 117.2111 123.5083 119.2806 110.3351 111.0729 109.5749 109.9262 108.5966 107.2521 117.8831 127.4947 114.2496 119.2862 119.2739 121.4399 120.043 120.1179 119.8221 120.6741 125.7567 112.9615 120.675 120.5317 118.7924 109.2239 109.2162 108.7213 111.8715 109.8757 107.8725 120.6889 120.5315 118.7795 120.0479 120.0494 119.873 112.6059 110.3174 111.9552 107.458 109.5126 104.5957 110.6214 112.1617 110.5634 108.3987 106.5288 108.3672 120.0346 119.96 120.0037 110.3303 113.8119 111.3709 105.4286 107.8749 107.6912 111.4997 110.3167 110.8256 108.6308 108.7676 106.6495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 19 19 9 9 9 22 22 22 23 23 23 13 13 13 23 23 23 13 13 13 22 22 22 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 6 6 9 9 5 5 6 6 7 7 4 4 4 11 11 11 27 27 27 4 4 4 10 10 10 27 27 27 4 4 4 28 28 28 29 29 29 4 4 14 14 4 4 12 12 6 6 6 30 30 30 31 31 31 7 7 17 17 7 7 15 15 7 7 40 40 12 12 20 20 12 12 18 18 14 14 41 41 12 12 42 42 1 1 1 26 26 26 44 44 44 1 1 1 25 25 25 44 44 44 15 15 45 45 17 17 46 46 1 1 1 1 1 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 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 9 9 19 19 19 13 13 13 13 13 13 22 22 22 22 22 22 23 23 23 23 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 24 24 24 24 24 24 24 24 2 4 25 26 44 8 38 39 8 38 39 47 48 49 47 48 49 50 51 52 50 51 52 10 11 27 10 11 27 10 11 27 8 28 29 8 28 29 8 28 29 12 14 12 14 12 14 1 2 1 2 1 2 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 13 30 31 13 30 31 13 30 31 15 17 15 17 16 40 16 40 3 38 39 3 38 39 3 38 39 18 20 18 20 21 42 21 42 18 41 18 41 16 43 16 43 24 45 24 45 15 43 15 43 24 46 24 46 54 55 56 54 55 56 54 55 56 57 58 59 57 58 59 57 58 59 21 53 21 53 20 53 20 53 -0.0066 -177.877 -58.6772 178.6837 61.2135 58.5446 -63.6174 178.0658 -178.9543 58.8837 -59.4331 49.811 169.8575 -74.1034 -72.8761 47.1704 163.2095 176.5014 -62.34 58.7375 -60.8033 60.3553 -178.5672 -179.1592 56.622 -60.1749 -58.6271 177.1541 60.3572 60.8646 -63.3542 179.8489 67.9076 -50.9908 -163.1745 -57.3576 -176.2561 71.5602 -174.1291 66.9725 -45.2112 178.6041 -1.3902 -57.9864 122.0193 59.9929 -120.0014 84.3752 -93.5116 -36.5694 145.5438 -152.1163 29.9969 141.9301 -100.9864 17.7782 -90.2122 26.8713 145.6359 22.6431 139.7267 -101.5087 -177.8677 63.356 -60.1672 54.6048 -64.1715 172.3052 -59.6106 -178.3868 58.0899 176.0496 55.2046 -62.2895 -63.9998 175.1552 57.6612 42.647 -78.198 164.308 179.9894 0.0013 -0.0169 179.995 -179.9776 -7.4281 0.0284 172.5779 179.6369 -57.5281 59.525 -60.8222 62.0128 179.0659 57.8391 -179.3258 -62.2727 -0.0006 -179.9943 179.9881 -0.0056 -179.9912 -9.5764 0.0209 170.4357 -0.0222 178.4697 -173.5433 4.9486 0.0052 -179.6421 179.9988 0.3515 -0.0138 -179.8966 179.9926 0.1098 0.0064 179.6598 -178.49 1.1634 -0.0167 177.9996 -171.5778 6.4385 -163.5976 78.1331 -43.8299 -42.5613 -160.8306 77.2064 77.2252 -41.0441 -163.0071 -178.2301 -57.4344 60.4515 60.7291 -178.4752 -60.5893 -60.2261 60.5696 178.4555 0.0183 -179.5188 179.903 0.366 -0.0029 179.5339 -178.0228 1.514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 354 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 59 59 59 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= 24753 NPrTT= 123901 LenC2= 21909 LenP2D= 66949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 3.46D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00204 0.00249 0.00270 0.00334 0.00438 0.00471 0.00609 0.00749 0.00831 0.00908 0.01093 0.01134 0.01594 0.01969 0.02000 0.02046 0.02070 0.02091 0.02095 0.02112 0.02157 0.02163 0.02169 0.02178 0.02190 0.02240 0.02325 0.02478 0.02556 0.03233 0.03588 0.03718 0.04044 0.04131 0.04463 0.04708 0.04735 0.04841 0.04913 0.05118 0.05199 0.05229 0.05356 0.05521 0.05578 0.05610 0.05634 0.05655 0.05741 0.05767 0.05878 0.07050 0.07077 0.07478 0.07506 0.07715 0.07989 0.08000 0.08473 0.08824 0.09545 0.11963 0.12597 0.12954 0.14733 0.15647 0.15870 0.15882 0.15930 0.15975 0.15988 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16009 0.16039 0.16054 0.16090 0.16123 0.16208 0.16918 0.16991 0.17755 0.17876 0.18710 0.19321 0.20140 0.21607 0.21931 0.22008 0.22033 0.22208 0.22495 0.22963 0.23429 0.24360 0.24844 0.24928 0.26170 0.26312 0.27199 0.28343 0.28551 0.28815 0.29280 0.29516 0.29863 0.30446 0.31573 0.32138 0.33691 0.33847 0.33899 0.33975 0.33992 0.34005 0.34018 0.34069 0.34099 0.34103 0.34141 0.34161 0.34162 0.34182 0.34195 0.34202 0.34223 0.34280 0.34318 0.34394 0.34546 0.34619 0.34705 0.34764 0.34941 0.35035 0.35050 0.35224 0.35237 0.35271 0.35510 0.35801 0.36169 0.36336 0.36574 0.37332 0.38543 0.40461 0.41336 0.43242 0.43551 0.44038 0.45460 0.45839 0.45910 0.46545 0.46978 0.51177 0.52595 0.58652 0.91231 RFO step: Lambda=-1.06030181D-08. 1 2 3 0.00137651 0.00000152 0.00000000 0.00000096 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 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 2.64994 2.85667 2.36718 2.80392 2.79229 2.79218 3.02042 2.97415 2.94372 2.92489 2.93112 2.92827 2.09258 2.92081 2.08476 2.09007 2.75184 2.64930 2.91672 2.08968 2.09114 2.09067 2.08637 2.08158 2.08947 2.08808 2.08512 2.74809 2.71933 2.12336 2.09434 2.69756 2.06418 2.70658 2.71208 2.62875 2.07015 2.63810 2.06466 2.07199 2.90154 2.89179 2.08992 2.63410 2.07269 2.69967 2.07093 2.11842 2.08788 2.08375 2.08824 2.11831 2.08788 2.07001 2.08929 2.08397 2.08847 2.08858 2.08556 2.08688 2.03716 1.97477 1.94990 1.94477 1.91458 1.97020 1.82876 1.89026 1.95988 1.90102 1.99588 1.97356 1.83797 1.90162 1.88801 1.85895 2.00227 1.90339 1.89389 1.91784 1.88946 1.85078 2.11376 2.10993 2.05713 1.93260 1.91202 1.94088 1.92530 1.87835 1.87367 2.13174 1.96872 2.18087 1.91067 1.94090 1.96796 1.88107 1.89438 1.86610 1.90457 1.94859 1.96788 1.87993 1.87651 1.88303 2.08186 2.16186 2.03943 1.97854 1.94667 1.87211 1.90379 1.89535 1.86293 2.14114 2.09608 2.04596 2.09540 2.09500 2.09277 2.09774 2.08053 2.10489 2.12788 2.09768 2.05762 2.09275 2.07824 2.11219 1.90220 1.83646 1.86459 1.99020 1.91627 1.94785 2.11563 2.06513 2.10242 2.10666 2.08819 2.08834 1.97235 1.90908 1.92750 1.88597 1.88526 1.88105 1.91410 1.98096 1.91448 1.88211 1.88529 1.88427 2.08162 2.10576 2.09580 1.91620 1.93426 1.92958 1.88701 1.88790 1.90779 1.91753 1.93660 1.93277 1.89208 1.89164 1.89209 0.00240 -3.07697 -1.44683 2.69520 0.62265 1.16209 -0.99497 -3.02902 -2.90934 1.21679 -0.81726 1.06381 -3.11758 -1.05014 -1.15065 0.95114 3.01858 3.06266 -1.11438 0.99481 -0.99257 1.11358 -3.06042 3.07123 0.88116 -1.14176 -1.10228 2.99084 0.96792 0.96389 -1.22617 3.03409 1.00437 -1.15501 3.11955 -1.15295 2.97086 0.96223 3.03035 0.87097 -1.13765 2.93254 -0.28462 -1.22717 1.83885 0.90904 -2.30812 1.70091 -1.37640 -0.37616 2.82972 -2.46980 0.73608 2.87457 -1.33197 0.76388 -1.18126 0.89539 2.99124 0.83293 2.90958 -1.27776 3.10407 1.02801 -1.09527 0.86415 -1.21191 2.94800 -1.16870 3.03842 0.91515 3.00859 0.88124 -1.18709 -1.12293 3.03290 0.96457 0.89098 -1.23637 2.97849 3.09652 -0.03628 0.02828 -3.10452 -3.08879 0.05928 -0.02038 3.12768 2.98841 -1.11441 0.90963 -1.17524 1.00513 3.02917 0.86374 3.04411 -1.21504 -0.01616 3.13156 3.11725 -0.01821 -3.13518 0.01003 0.01501 -3.12297 -0.00080 -3.13592 3.13449 -0.00063 -0.00516 3.14100 3.13031 -0.00672 0.00928 -3.13477 -3.12619 0.01295 0.01387 -3.13238 -3.13428 0.00265 -0.00245 3.13924 3.13561 -0.00588 -3.10809 1.09169 -1.02650 -1.06219 3.13759 1.01939 1.13830 -0.94511 -3.06330 -3.11976 -1.02772 1.07436 1.07995 -3.11120 -1.00912 -1.10387 0.98817 3.09025 0.00380 -3.14119 -3.13529 0.00291 -0.00734 3.13763 3.13415 -0.00406 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00002 0.00001 0.00000 -0.00004 -0.00003 0.00010 -0.00001 0.00000 -0.00001 -0.00006 0.00002 0.00014 0.00013 0.00014 -0.00067 -0.00064 -0.00069 -0.00047 -0.00045 -0.00050 0.00038 0.00036 0.00035 0.00018 0.00016 0.00016 -0.00045 -0.00043 -0.00043 -0.00026 -0.00024 -0.00025 0.00013 0.00016 0.00013 0.00001 0.00004 0.00001 0.00007 0.00010 0.00007 -0.00025 -0.00017 -0.00020 -0.00020 -0.00012 -0.00015 -0.00019 -0.00011 -0.00014 0.00017 0.00009 0.00005 -0.00003 0.00007 -0.00001 0.00002 0.00011 0.00005 0.00014 0.00010 0.00019 0.00012 0.00011 0.00011 0.00014 0.00013 0.00013 0.00015 0.00015 0.00014 0.00020 0.00020 0.00020 0.00021 0.00020 0.00020 0.00020 0.00019 0.00020 -0.00025 -0.00029 -0.00034 -0.00032 -0.00036 -0.00041 -0.00031 -0.00035 -0.00040 -0.00011 -0.00012 -0.00003 -0.00004 0.00007 0.00001 -0.00001 -0.00006 -0.00172 -0.00170 -0.00167 -0.00165 -0.00163 -0.00161 -0.00161 -0.00159 -0.00156 0.00005 0.00000 0.00006 0.00001 0.00003 -0.00003 0.00001 -0.00004 0.00003 0.00006 0.00008 0.00012 -0.00003 0.00003 0.00002 0.00008 -0.00003 0.00001 -0.00008 -0.00004 -0.00001 -0.00007 -0.00004 -0.00010 -0.00002 -0.00004 0.00003 0.00001 0.00028 0.00030 0.00029 0.00030 0.00031 0.00031 0.00031 0.00033 0.00032 0.00092 0.00086 0.00089 0.00096 0.00089 0.00092 0.00092 0.00086 0.00088 0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 2.64996 2.85676 2.36716 2.80391 2.79222 2.79215 3.02045 2.97412 2.94377 2.92490 2.93110 2.92825 2.09258 2.92080 2.08476 2.09007 2.75185 2.64929 2.91675 2.08969 2.09115 2.09067 2.08636 2.08158 2.08947 2.08807 2.08511 2.74809 2.71932 2.12336 2.09435 2.69757 2.06417 2.70657 2.71208 2.62874 2.07015 2.63810 2.06465 2.07199 2.90151 2.89178 2.08992 2.63410 2.07269 2.69966 2.07093 2.11843 2.08789 2.08375 2.08825 2.11832 2.08788 2.07001 2.08929 2.08398 2.08846 2.08859 2.08556 2.08688 2.03713 1.97483 1.94996 1.94484 1.91450 1.97023 1.82882 1.89019 1.95994 1.90102 1.99589 1.97360 1.83793 1.90157 1.88803 1.85898 2.00220 1.90339 1.89395 1.91781 1.88951 1.85078 2.11372 2.10996 2.05712 1.93258 1.91207 1.94081 1.92532 1.87833 1.87371 2.13173 1.96872 2.18089 1.91064 1.94091 1.96799 1.88107 1.89438 1.86607 1.90458 1.94853 1.96790 1.87996 1.87649 1.88304 2.08187 2.16187 2.03942 1.97849 1.94673 1.87209 1.90377 1.89536 1.86295 2.14113 2.09613 2.04590 2.09540 2.09501 2.09276 2.09775 2.08054 2.10487 2.12789 2.09771 2.05759 2.09275 2.07825 2.11218 1.90214 1.83650 1.86458 1.99022 1.91629 1.94783 2.11563 2.06513 2.10242 2.10666 2.08818 2.08834 1.97241 1.90909 1.92747 1.88592 1.88527 1.88105 1.91410 1.98098 1.91447 1.88211 1.88528 1.88425 2.08161 2.10576 2.09581 1.91620 1.93427 1.92957 1.88699 1.88791 1.90780 1.91749 1.93656 1.93287 1.89206 1.89164 1.89208 0.00234 -3.07694 -1.44668 2.69533 0.62279 1.16143 -0.99561 -3.02971 -2.90981 1.21634 -0.81776 1.06419 -3.11722 -1.04979 -1.15047 0.95131 3.01874 3.06221 -1.11481 0.99438 -0.99283 1.11334 -3.06066 3.07136 0.88132 -1.14163 -1.10227 2.99089 0.96793 0.96397 -1.22607 3.03416 1.00412 -1.15518 3.11935 -1.15315 2.97074 0.96208 3.03016 0.87086 -1.13779 2.93272 -0.28453 -1.22712 1.83882 0.90912 -2.30813 1.70093 -1.37629 -0.37611 2.82986 -2.46970 0.73627 2.87469 -1.33186 0.76399 -1.18112 0.89552 2.99136 0.83308 2.90972 -1.27762 3.10427 1.02820 -1.09506 0.86436 -1.21171 2.94820 -1.16850 3.03861 0.91535 3.00834 0.88095 -1.18743 -1.12325 3.03254 0.96417 0.89068 -1.23672 2.97809 3.09641 -0.03640 0.02825 -3.10456 -3.08872 0.05929 -0.02039 3.12762 2.98669 -1.11611 0.90796 -1.17689 1.00349 3.02756 0.86214 3.04252 -1.21660 -0.01611 3.13156 3.11731 -0.01820 -3.13515 0.01000 0.01502 -3.12301 -0.00077 -3.13586 3.13458 -0.00051 -0.00519 3.14103 3.13033 -0.00664 0.00925 -3.13476 -3.12627 0.01290 0.01386 -3.13245 -3.13432 0.00255 -0.00247 3.13920 3.13564 -0.00587 -3.10781 1.09199 -1.02621 -1.06189 3.13790 1.01970 1.13860 -0.94479 -3.06299 -3.11884 -1.02686 1.07525 1.08090 -3.11031 -1.00820 -1.10295 0.98902 3.09113 0.00382 -3.14116 -3.13530 0.00290 -0.00734 3.13762 3.13417 -0.00405 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.008677 0.001376 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.048905e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 21 21 22 22 22 23 23 23 24 25 25 25 26 26 26 9 19 9 13 22 23 5 6 7 9 10 11 27 8 28 29 12 14 13 30 31 32 33 34 35 36 37 15 17 38 39 16 40 18 20 18 41 21 42 43 25 26 44 24 45 24 46 47 48 49 50 51 52 53 54 55 56 57 58 59 1.4023 1.5117 1.2527 1.4838 1.4776 1.4776 1.5983 1.5739 1.5577 1.5478 1.5511 1.5496 1.1073 1.5456 1.1032 1.106 1.4562 1.4019 1.5435 1.1058 1.1066 1.1063 1.1041 1.1015 1.1057 1.105 1.1034 1.4542 1.439 1.1236 1.1083 1.4275 1.0923 1.4323 1.4352 1.3911 1.0955 1.396 1.0926 1.0964 1.5354 1.5303 1.1059 1.3939 1.0968 1.4286 1.0959 1.121 1.1049 1.1027 1.105 1.121 1.1049 1.0954 1.1056 1.1028 1.1052 1.1052 1.1036 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 9 13 13 22 5 5 5 6 6 7 4 4 4 10 10 11 4 4 4 8 8 28 4 4 12 6 6 6 13 13 30 1 1 2 5 5 5 32 32 33 5 5 5 35 35 36 7 7 15 3 3 3 8 8 38 7 7 16 12 12 18 14 14 18 12 12 21 15 15 16 1 1 1 25 25 26 15 15 24 17 17 24 3 3 3 47 47 48 3 3 3 50 50 51 20 20 21 19 19 19 54 54 55 19 19 19 57 57 58 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 19 22 23 23 6 7 9 7 9 9 10 11 27 11 27 27 8 28 29 28 29 29 12 14 14 13 30 31 30 31 31 2 4 4 32 33 34 33 34 34 35 36 37 36 37 37 15 17 17 8 38 39 38 39 39 16 40 40 18 20 20 18 41 41 21 42 42 16 43 43 25 26 44 26 44 44 24 45 45 24 46 46 47 48 49 48 49 49 50 51 52 51 52 52 21 53 53 54 55 56 55 56 56 57 58 59 58 59 59 116.7208 113.1461 111.7208 111.4273 109.6975 112.8839 104.78 108.3038 112.293 108.9204 114.3557 113.0765 105.308 108.9549 108.1751 106.51 114.7218 109.0562 108.5121 109.8841 108.2583 106.0419 121.1093 120.8898 117.8649 110.7301 109.5505 111.204 110.3118 107.6217 107.3531 122.1399 112.7996 124.9549 109.4731 111.2055 112.7559 107.7775 108.54 106.9196 109.1238 111.6459 112.7512 107.712 107.516 107.8895 119.2817 123.8656 116.851 113.362 111.5362 107.2641 109.079 108.5954 106.7379 122.6781 120.0963 117.2246 120.0578 120.0346 119.9066 120.1919 119.2058 120.6012 121.9186 120.188 117.8931 119.9057 119.0745 121.0193 108.9881 105.2216 106.8333 114.0299 109.7939 111.6034 121.2169 118.323 120.46 120.7026 119.6444 119.653 113.0073 109.3824 110.4373 108.0583 108.0173 107.776 109.6696 113.5005 109.6914 107.8371 108.0193 107.9607 119.268 120.651 120.0807 109.7899 110.8251 110.5569 108.1178 108.1688 109.3084 109.8664 110.9588 110.7396 108.4082 108.3828 108.4088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 19 19 9 9 9 22 22 22 23 23 23 13 13 13 23 23 23 13 13 13 22 22 22 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 6 6 9 9 5 5 6 6 7 7 4 4 4 11 11 11 27 27 27 4 4 4 10 10 10 27 27 27 4 4 4 28 28 28 29 29 29 4 4 14 14 4 4 12 12 6 6 6 30 30 30 31 31 31 7 7 17 17 7 7 15 15 7 7 40 40 12 12 20 20 12 12 18 18 14 14 41 41 12 12 42 42 1 1 1 26 26 26 44 44 44 1 1 1 25 25 25 44 44 44 15 15 45 45 17 17 46 1 1 1 1 1 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 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 9 9 19 19 19 13 13 13 13 13 13 22 22 22 22 22 22 23 23 23 23 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 24 24 24 24 24 24 24 2 4 25 26 44 8 38 39 8 38 39 47 48 49 47 48 49 50 51 52 50 51 52 10 11 27 10 11 27 10 11 27 8 28 29 8 28 29 8 28 29 12 14 12 14 12 14 1 2 1 2 1 2 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 13 30 31 13 30 31 13 30 31 15 17 15 17 16 40 16 40 3 38 39 3 38 39 3 38 39 18 20 18 20 21 42 21 42 18 41 18 41 16 43 16 43 24 45 24 45 15 43 15 43 24 46 24 46 54 55 56 54 55 56 54 55 56 57 58 59 57 58 59 57 58 59 21 53 21 53 20 53 20 0.1375 -176.2973 -82.8971 154.4239 35.675 66.5831 -57.0073 -173.5498 -166.6928 69.7168 -46.8257 60.9518 -178.6242 -60.1686 -65.9275 54.4965 172.9521 175.4774 -63.8492 56.9984 -56.87 63.8035 -175.3489 175.9683 50.4869 -65.4181 -63.1559 171.3627 55.4577 55.227 -70.2545 173.8405 57.5461 -66.1772 178.7371 -66.0592 170.2175 55.1318 173.6264 49.9031 -65.1826 168.0223 -16.3077 -70.3116 105.3584 52.0844 -132.2456 97.4547 -78.8619 -21.5525 162.131 -141.5092 42.1743 164.7005 -76.3162 43.767 -67.6814 51.3019 171.3851 47.7233 166.7065 -73.2102 177.8501 58.9004 -62.7541 49.5121 -69.4375 168.9079 -66.9616 174.0887 52.4342 172.3796 50.4914 -68.0152 -64.3393 173.7725 55.2659 51.0496 -70.8386 170.6549 177.4175 -2.0787 1.6204 -177.8758 -176.9746 3.3963 -1.1678 179.203 171.2233 -63.8511 52.118 -67.3361 57.5896 173.5587 49.4889 174.4145 -69.6164 -0.9259 179.4254 178.6053 -1.0434 -179.6324 0.5745 0.8601 -178.933 -0.0459 -179.6751 179.5933 -0.0359 -0.2957 179.9661 179.3534 -0.3847 0.5318 -179.6089 -179.1175 0.7418 0.795 -179.472 -179.581 0.152 -0.1405 179.8652 179.6572 -0.3371 -178.0802 62.5494 -58.8141 -60.8591 179.7705 58.407 65.2195 -54.151 -175.5144 -178.7492 -58.8841 61.5563 61.8763 -178.2586 -57.8182 -63.2473 56.6179 177.0582 0.2175 -179.9771 -179.6388 0.1666 -0.4205 179.7729 179.5738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-0.01000 -0.05080 -0.00959 0.03002 -0.00158 -0.02478 0.00339 -0.03559 -0.04283 0.01131 -0.00841 -0.03030 0.03791 -0.03752 -0.00155 0.01111 -0.19134 -0.04415 0.02266 -0.26024 0.08743 0.07403 -0.04655 -0.02952 -0.06129 0.13127 -0.04186 -0.18287 0.18178 0.24412 -0.13573 0.13991 0.20294 0.13045 0.28228 0.06672 -0.58249 0.01123 0.50017 0.16296 0.19810 0.32820 -0.03791 -0.10005 -0.01545 -0.28551 0.37398 0.42963 0.26476 0.12795 -0.06316 -0.29422 -0.13185 -0.02216 0.05051 -0.02324 0.08915 -0.35750 -0.02654 0.35449 0.14378 -0.36785 0.05731 -0.03230 0.09896 0.08176 0.06040 -0.05166 0.06572 0.03230 -0.02883 0.01574 0.03153 0.03771 -0.03930 0.04028 -0.05970 -0.06038 0.00398 -0.00149 0.01494 -0.00862 -0.00011 0.00062 -0.00010 -0.00099 -0.00017 0.00207 0.00874 0.00149 -0.00078 -0.00033 0.00007 -0.00004 -0.00021 -0.00008 -0.00097 0.00139 0.00098 -0.00082 -0.00027 -0.00003 -0.00358 0.00105 0.00032 0.00013 0.00000 0.00040 -0.00004 0.00021 0.00010 0.00008 0.00005 0.00001 0.00004 0.00011 -0.00004 0.00008 0.00002 0.00025 0.00011 0.00003 0.00002 0.00372 0.00002 -0.00005 -0.00007 0.00007 0.00011 0.00002 -0.00537 0.00082 -0.00027 -0.00168 -0.00049 -0.00045 0.00178 -0.00017 0.00054 -0.00077 -0.00194 0.00484 0.00074 -0.01399 -0.00352 0.00840 -0.01729 0.00889 0.00516 -0.00010 0.00469 0.01950 -0.01657 -0.01559 -0.00237 -0.00305 0.00334 -0.01147 0.00323 -0.00220 0.02235 -0.02135 -0.03246 0.00219 0.00723 -0.00835 0.00990 -0.00939 0.01359 0.00681 -0.00361 -0.09524 -0.06542 0.01577 0.01192 0.06776 -0.00456 0.00566 -0.01030 -0.01907 -0.03062 0.08510 0.03404 0.00702 -0.05610 -0.02123 -0.04635 0.01185 -0.03136 0.02094 -0.02760 -0.04343 -0.00343 0.04423 -0.03594 -0.06598 0.01330 0.00455 -0.00527 -0.00171 0.00138 -0.00151 0.05100 0.02241 0.00932 0.05379 -0.23438 0.02115 -0.19886 0.01089 -0.64572 0.20018 -0.28080 -0.13661 0.25217 0.19689 -0.12066 -0.09664 0.11463 0.03493 0.17061 -0.03516 0.11252 -0.18092 0.12490 -0.49710 0.00316 -0.38126 0.23526 0.26915 0.50795 -0.21453 0.01878 -0.76936 -0.11755 -0.93465 1.22446 0.81236 -0.18902 -0.58504 0.26314 0.24635 0.19314 -0.06192 0.14817 -0.11500 0.11811 -0.05928 -0.14726 -0.21916 0.40108 -0.32392 0.22995 0.05754 -0.00525 0.00334 -0.05532 -0.42053 -0.03354 0.07681 -0.04868 -0.01912 -0.06663 0.27138 -0.01697 0.06207 0.03691 -0.01054 0.12488 0.18292 -0.18990 0.05328 0.09139 -0.14556 0.01379 -0.10082 0.11643 -0.02112 0.06553 -0.00769 0.04680 -0.00419 0.07919 -0.01233 0.14062 0.10092 -0.15440 -0.09920 0.00226 -0.01196 -0.04821 0.14821 -0.07537 0.06617 0.11686 0.13354 -0.15232 -0.04016 -0.25608 -0.08122 0.03649 0.53215 0.04806 0.32059 -0.13685 -0.11423 0.45426 0.27171 -0.48556 -0.18961 -0.00247 -0.00961 -0.16779 0.03271 -0.20715 -0.03965 -0.30056 0.20855 0.03937 -0.00404 -0.02830 -0.00213 -0.05909 0.03696 0.06467 0.16404 0.06653 -0.04995 -0.05353 0.01751 -0.08055 -0.10234 -0.01481 -0.07810 -0.14678 0.04844 -0.12486 -0.32037 -0.35508 0.46016 -0.10667 -0.01246 0.76094 -0.39025 -0.02408 0.39358 -0.17993 0.18096 0.20416 0.34376 0.34438 -0.57328 0.25333 0.48940 -0.47399 -0.61387 0.46751 -0.45207 -0.28583 -0.03236 -0.29122 -0.18856 1.27901 -0.07135 -0.96907 -0.18789 -0.08491 -0.59622 -0.04399 0.14315 0.13133 0.47040 -0.70985 -0.94463 -0.43974 -0.22683 0.14020 0.35724 0.04144 0.11996 -0.09085 -0.00305 -0.07612 0.33076 0.03042 -0.18663 0.00991 0.04611 0.01713 0.15998 -0.10124 0.10299 0.09264 0.01572 0.14952 -0.04023 0.01927 -0.08472 -0.01868 -0.04391 0.02377 -0.01198 -0.04663 -0.02903 -0.01993 0.01072 -0.06146 0.03212 0.00113 -0.00561 -0.00081 0.01455 0.00397 -0.02463 -0.13702 0.00640 -0.00587 0.03255 0.01293 -0.01065 -0.00148 -0.00190 0.00817 -0.00341 -0.00046 0.00731 0.00247 -0.00017 -0.01527 0.00167 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 0.1460 -1.1038 -1.2833 1.6990 -151.2876 -159.0520 -146.5817 -12.3003 -3.0771 0.8711 1.0195 -6.7449 5.7254 -12.3003 -3.0771 0.8711 31.2343 82.9725 13.3222 -20.3721 1.2734 -26.7535 2.7437 27.8712 -15.0602 -14.7821 -5504.5915 -4216.6167 -2553.3237 -76.6476 -75.3509 -185.6866 14.2614 -41.0661 -51.0423 -1681.3113 -1409.9480 -1117.9170 56.9046 43.5040 -49.8874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.25159999999977 AuxInfo=1/0/N:10,11,25,26,22,23,24,21,16,8,20,18,17,14,6,13,5,19,15,12,7,9,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,25.1/rA:59OO1NCCCC3CC3CCC3CC3C3C3C3C3CC3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s1s2s4;s5;s5;s7;s3s8;s7;s12;s14;s12;s15s16;s1;s15;s17;s3;s3;s20s21;s19;s19;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1933096 0.1658118 0.1268895 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= 315 315 315 315 315 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 24753 NPrTT= 123901 LenC2= 21666 LenP2D= 65728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 3.64D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 313 313 313 313 315 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1099.31858171853 -1099.52648680476 -0.207905086233 -1099.71416359029 -0.187676785527 -1098.28885886515 1.425304725141 -1099.75035965956 -1.461500794414 -1099.90271846604 -0.152358806475 -1099.90419810332 -0.001479637280 -1099.90518697797 -0.000988874654 -1099.90525683338 -0.000069855410 -1099.90525911641 -0.000002283026 -1099.90534592624 -0.000086809828 -1099.90535691496 -0.000010988728 -1099.90535172889 0.000005186076 -1099.90535769361 -0.000005964720 -1099.90535788418 -0.000000190573 -1099.90535788859 -0.000000004414 -1099.90535788905 -0.000000000457 -1099.90535788903 0.000000000019 -1099.90535788911 -0.000000000081 -1099.90535789 19 1.096005319484e+03 -7.616477201408e+03 2.892061368855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341408 IEndB= 341408 NGot= 402653184 MDV= 402435019 LenX= 402435019 LenY= 402328302 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.74565717e-02 -4.34263153e-01 -5.04892281e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016419225 -0.022617519 0.001362323 0.019744297 0.028582926 0.010960469 -0.008142639 -0.006010012 0.003490401 -0.005595843 -0.000280495 -0.023014775 0.001725405 0.001375470 -0.004247149 0.004395366 -0.033543965 0.012543921 0.046473569 -0.067351197 0.033570308 0.012098238 0.007692502 -0.003316982 -0.038498079 -0.013318964 0.018665128 0.013452486 0.001157604 0.003825213 -0.003330107 -0.003500234 0.001345688 -0.002733151 0.009288490 -0.013509340 0.008590120 -0.002265898 0.016637250 -0.020979238 0.010723868 0.010103500 -0.008257866 0.009930497 -0.002026030 -0.017743575 0.025712923 0.000903346 0.010264014 0.014268604 -0.033949128 -0.005116339 0.005449630 0.023329157 0.031814475 0.008152707 -0.018045190 -0.004784980 0.011966267 -0.019656545 0.010011694 -0.016308356 0.000693972 -0.012466913 -0.002646629 0.011882662 -0.002009427 -0.008887173 0.005513727 -0.016204737 0.020987359 0.003872351 0.011746865 0.011994578 -0.011462427 -0.009169042 -0.008008204 0.002790523 -0.008373090 0.001223857 -0.001985825 0.005949948 -0.006447589 0.003035253 0.000635510 0.013744952 -0.004427470 -0.005028409 0.005766069 0.002198604 -0.002954090 -0.004296061 0.005142688 -0.002045459 0.000221433 0.006192199 0.006122250 -0.003306236 -0.000810343 -0.003674683 0.005023357 -0.002399709 -0.000009069 -0.000720439 0.007025581 0.004501529 0.001553351 -0.004522744 -0.002403297 -0.004689125 -0.006096305 0.001398896 0.009634782 -0.013218594 0.001829274 -0.006951974 -0.001851025 0.008224729 -0.008965683 -0.000490205 -0.001928333 0.002537298 0.005870747 0.002886247 -0.008425638 0.006318775 -0.002947996 0.005518705 -0.002056563 0.003364471 0.004406555 0.006887482 -0.002723250 0.004551848 0.003426961 0.002268951 -0.002108542 -0.005453924 0.001442528 0.010987230 -0.009656628 -0.005362702 -0.003923594 -0.001525583 0.004849874 0.003148433 0.002645386 -0.005796087 0.000045044 0.002188623 -0.002275895 0.005747261 -0.014173108 0.004985670 -0.004277592 -0.001290003 -0.002130540 0.004419012 -0.004771925 0.004389244 -0.003418828 -0.005874303 -0.002427447 0.001893571 0.005157284 -0.004964086 -0.002614534 -0.004634986 0.004964274 0.002632089 -0.001138719 0.001601061 -0.005379575 0.004123807 -0.003235390 -0.000074217 -0.006097797 0.067351197 0.011998357 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1099.95745970457 -1099.95748178095 -0.000022076383 -1099.95748170518 0.000000075775 -1099.95748190483 -0.000000199652 -1099.95748190503 -0.000000000203 -1099.95748191148 -0.000000006452 -1099.95748191170 -0.000000000218 -1099.95748191172 -0.000000000015 -1099.95748191168 0.000000000032 -1099.95748191 9 1.094189333931e+03 -7.496027740532e+03 2.832953522809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341408 IEndB= 341408 NGot= 402653184 MDV= 402435019 LenX= 402435019 LenY= 402328302 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797430 -18.750150 -13.981394 -10.018979 -9.961993 -9.933248 -9.916912 -9.915419 -9.913249 -9.910007 -9.909590 -9.904040 -9.903754 -9.903702 -9.903210 -9.902845 -9.901957 -9.901567 -9.900763 -9.899689 -9.893913 -9.890713 -9.889011 -9.882266 -9.879077 -9.871075 -0.998025 -0.920411 -0.826728 -0.794131 -0.760278 -0.738387 -0.719296 -0.700021 -0.694229 -0.668748 -0.659351 -0.640183 -0.629254 -0.628118 -0.608449 -0.598287 -0.567900 -0.557075 -0.551420 -0.536364 -0.529387 -0.511625 -0.500697 -0.485355 -0.459637 -0.453286 -0.445312 -0.427942 -0.425218 -0.420492 -0.413119 -0.403676 -0.397074 -0.395841 -0.391370 -0.390818 -0.382311 -0.378025 -0.370804 -0.365743 -0.365574 -0.354334 -0.351626 -0.350286 -0.344810 -0.341849 -0.337501 -0.331826 -0.331495 -0.329871 -0.323119 -0.317829 -0.315713 -0.314641 -0.313073 -0.305327 -0.298130 -0.295796 -0.292279 -0.290675 -0.289953 -0.281409 -0.278739 -0.268492 -0.262637 -0.250110 -0.244023 -0.218756 -0.215046 -0.190305 -0.152936 -0.068210 -0.042141 -0.038429 -0.006172 0.047030 0.057994 0.070632 0.078278 0.082951 0.086892 0.094159 0.106384 0.110465 0.110526 0.112695 0.114062 0.120249 0.121569 0.124732 0.128055 0.131963 0.135148 0.136599 0.137453 0.140557 0.144473 0.145190 0.152809 0.153671 0.156054 0.157489 0.162359 0.168766 0.170205 0.173437 0.176174 0.181945 0.185188 0.188068 0.189511 0.190639 0.195666 0.197830 0.199136 0.202510 0.209295 0.213445 0.221275 0.223748 0.224933 0.228284 0.235725 0.237379 0.244780 0.249573 0.250990 0.257590 0.260456 0.266929 0.268837 0.274193 0.276063 0.282781 0.287538 0.292478 0.296726 0.300842 0.303345 0.310503 0.312019 0.319947 0.324826 0.328724 0.333571 0.335028 0.340107 0.343699 0.348872 0.352578 0.357425 0.359853 0.363002 0.365262 0.368237 0.369874 0.375540 0.379183 0.385402 0.387721 0.394811 0.397590 0.400857 0.405237 0.405702 0.414485 0.417131 0.428193 0.432666 0.434675 0.441746 0.457062 0.460973 0.464916 0.470066 0.473696 0.479691 0.483367 0.493848 0.499506 0.503292 0.510492 0.518559 0.529506 0.538649 0.569174 0.575865 0.580863 0.589074 0.593723 0.600869 0.608832 0.621967 0.628451 0.637182 0.641783 0.646922 0.654499 0.676940 0.684202 0.702773 0.711406 0.719602 0.736351 0.784409 0.792207 0.794598 0.806908 0.824161 0.844560 0.850556 0.869745 0.880134 0.886731 0.902248 0.905185 0.916417 0.921312 0.935367 0.948804 0.960356 0.962215 0.968072 0.972344 0.976146 0.987174 1.002509 1.012389 1.022395 1.033164 1.036158 1.042960 1.045129 1.054813 1.063932 1.080068 1.082834 1.085620 1.098880 1.113040 1.117176 1.122827 1.128516 1.133922 1.142027 1.149719 1.161030 1.167001 1.178965 1.181310 1.197036 1.197141 1.219233 1.232833 1.236953 1.261186 1.269791 1.279327 1.302570 1.317452 1.330580 1.344899 1.352455 1.370658 1.379386 1.398420 1.425609 1.472954 1.511880 1.530781 1.537355 1.583465 1.775849 1.880071 22.316239 22.482947 22.485735 22.504006 22.535619 22.573536 22.587018 22.591204 22.598695 22.602987 22.626843 22.632028 22.635981 22.666992 22.672595 22.687367 22.700886 22.707480 22.731970 22.756179 22.770071 22.788557 22.813635 31.542224 41.554368 41.629700 29.115011 29.115831 22.050086 15.955188 15.960576 15.957582 15.954430 15.953217 15.953281 15.958486 15.958950 15.954969 15.955019 15.957711 15.954562 15.954533 15.954199 15.957690 15.953024 15.953501 15.956107 15.956117 15.956279 15.956580 15.956089 15.956191 2.468812 2.797910 1.743616 1.460043 1.410907 1.494621 1.514262 1.462146 1.459520 1.624529 1.565471 1.565015 1.365587 1.416703 1.390287 1.510635 1.581986 1.469808 1.528203 1.463064 1.337833 1.404343 1.408250 1.439744 1.123724 1.467279 1.174743 1.147612 1.292802 1.030510 1.215299 1.226590 1.758810 1.150128 1.293599 1.098799 1.265051 1.396726 1.216269 1.333404 1.144834 1.342736 1.270208 1.139135 1.169614 1.140047 1.055461 1.211749 1.123850 1.211079 1.219293 1.282742 1.169276 1.398855 1.285308 1.303480 1.321842 1.455263 1.383847 1.431353 1.096418 1.456013 1.336391 1.395519 1.446030 2.062600 1.435977 1.284857 2.286046 1.241206 1.653790 1.396683 2.226504 1.479258 1.467966 1.669595 2.125182 1.193887 1.108750 1.119837 1.111289 1.198788 1.325888 1.213569 1.242201 1.229210 1.183995 1.210998 1.188030 1.139673 1.264165 1.210122 1.311548 1.355310 1.274295 1.269151 1.280952 1.434948 1.169378 1.213663 0.990250 1.053441 1.120925 1.066375 1.251801 1.364434 1.485156 1.297791 1.093486 1.191111 1.354455 1.250737 1.272881 1.228624 1.283538 1.333139 1.399387 1.471481 1.402175 1.385861 1.359948 1.356602 1.413382 1.253173 1.427873 1.255866 1.284374 1.305139 1.455450 1.589843 1.655020 1.438115 1.614818 1.511266 1.479787 1.877992 1.798242 1.519688 1.354945 1.448621 1.360520 1.610963 1.332615 1.435947 1.771220 1.560277 1.650772 1.805180 1.598523 1.500121 1.690497 1.695283 1.703074 1.966161 1.911101 1.778264 1.897209 1.988866 2.119909 1.873583 2.020133 1.720573 1.961199 2.149074 1.994190 1.981874 2.084907 2.246595 2.257728 1.911633 1.805446 2.178420 1.976530 2.087552 2.152656 2.140483 2.025420 2.148492 2.317724 2.337043 2.132780 2.216838 1.930461 2.178906 1.826639 2.184113 2.116425 2.037225 2.277463 2.014850 1.987492 2.057370 2.228963 2.242064 2.282734 2.090785 2.357613 2.830480 2.240622 2.291914 2.574220 2.837245 2.465087 2.276557 2.181059 2.334393 2.239772 2.558910 2.397994 2.810594 2.713295 2.455054 2.816872 2.722492 2.888420 2.780716 2.858380 2.905438 2.902599 2.879876 2.885621 2.803703 2.911285 2.946549 2.874800 3.032683 2.963371 2.957692 2.828770 2.710015 2.769515 2.792085 2.656610 2.671474 2.829803 2.683104 2.803916 2.745132 2.718519 2.832947 2.678495 2.724752 2.725598 2.672899 2.625140 2.778701 2.775470 2.680591 2.687443 2.753311 2.661577 2.658198 2.744039 2.678868 2.777051 2.898278 2.774012 2.741785 3.099377 2.882962 2.839387 2.995192 3.047081 2.799521 3.075498 3.346643 2.871398 3.268822 3.435234 3.142847 3.053670 3.212875 5.180162 5.520786 57.408317 57.410254 57.407674 57.404840 57.391466 57.407057 57.403951 57.403934 57.405204 57.399345 57.374340 57.399138 57.405498 57.396268 57.399083 57.398190 57.388879 57.392447 57.401279 57.403943 57.400040 57.392205 57.383304 80.072039 105.846114 105.835599 1.094189333931D+03 PT22927.900S 2017-04-29T05:23:30.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13229 0.85929 0.94252 0.90272 1.09070 1.19191 1.18016 0.23644 0.34705 0.35859 1.13246 0.85915 0.97007 0.86059 1.21484 1.08199 1.10758 0.35470 0.24673 0.38013 1.15938 0.83088 0.83604 0.72717 0.90342 0.99486 1.12402 0.05129 0.11470 0.29383 1.17436 0.81362 0.71031 0.68962 0.83688 0.87290 0.86492 -0.04479 -0.01885 0.00284 1.17433 0.81398 0.72228 0.59071 0.90694 0.86135 0.84354 0.11993 0.00174 0.09685 1.17422 0.81402 0.71480 0.69767 0.87305 0.90718 0.89966 0.07927 0.18005 0.14224 1.17429 0.81360 0.75195 0.35897 0.81420 0.86715 0.94651 0.13801 -0.06568 -0.14559 1.17422 0.81410 0.72132 0.63166 0.87258 0.92290 0.89164 0.09599 0.15553 0.14354 1.17456 0.81368 0.79757 0.30120 0.88860 0.81387 0.76014 0.07315 0.07480 0.12106 1.17420 0.81423 0.72216 0.71932 0.90461 0.93157 0.89153 0.21570 0.22373 0.19621 1.17421 0.81420 0.72304 0.71855 0.91394 0.88222 0.92756 0.23646 0.17889 0.21005 1.17418 0.81357 0.75404 0.40651 0.84379 0.90044 0.94043 0.07494 -0.07379 -0.00315 1.17431 0.81412 0.73288 0.61815 0.81754 0.93010 0.90098 0.03618 0.22192 0.15423 1.17427 0.81389 0.75316 0.52347 0.81545 0.90035 0.95210 0.17207 0.09179 0.16586 1.17426 0.81371 0.75767 0.39606 0.82140 0.89257 0.93980 0.05253 -0.19115 -0.07348 1.17435 0.81402 0.75067 0.54680 0.80387 0.88913 0.93910 0.19600 0.07206 0.14156 1.17430 0.81382 0.75566 0.50612 0.82900 0.89310 0.92516 0.19416 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13242 0.85921 0.94673 0.93002 1.07578 1.19014 1.14223 0.27997 0.38518 0.34719 1.13251 0.85912 0.97253 0.86882 1.18442 1.06396 1.13388 0.33335 0.29130 0.37364 1.15941 0.83091 0.83334 0.73472 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0.51060 0.26014 0.51139 0.23061 0.51056 0.27655 0.51130 0.25803 0.51374 0.25548 0.51030 0.31189 0.51644 0.27520 0.52044 0.23602 0.51682 0.25661 0.52026 0.23172 0.51604 0.24507 0.51298 0.25458 0.51630 0.24663 0.51674 0.25698 0.50810 0.30618 0.51343 0.26989 0.51542 0.24898 0.51341 0.26669 0.50882 0.30603 0.51401 0.26187 0.51622 0.25558 0.50779 0.27810 0.50850 0.22698 0.50828 0.27958 0.50798 0.28226 0.50942 0.26169 0.50857 0.26913 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.288873 -0.213526 -0.077629 0.102832 -0.096267 -0.488322 0.407997 -0.402194 0.128255 -0.745726 -0.758661 0.134775 -0.370154 -0.426706 0.397116 -0.290499 -0.327429 -0.475793 0.044967 -0.442263 -0.316091 -0.625970 -0.617016 -0.253788 -0.693077 -0.688792 0.221441 0.244564 0.219411 0.233779 0.212246 0.203715 0.229261 0.258006 0.212890 0.230672 0.230786 0.177810 0.208357 0.243532 0.226572 0.248022 0.238894 0.232432 0.237066 0.226276 0.185728 0.216682 0.235600 0.219898 0.185155 0.224121 0.228197 0.214113 0.264520 0.212134 0.209758 0.228891 0.222306 0.00000 -1.04731522e-01 -4.51235744e-01 -6.47367593e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2662 -1.1469 -1.6454 2.0233 -150.3601 -156.7058 -149.0136 -11.0788 -8.4221 -0.5567 1.6664 -4.6793 3.0129 -11.0788 -8.4221 -0.5567 13.5874 74.9952 9.1205 -30.3198 -19.3433 -25.9402 3.0435 20.5567 -23.1279 -19.3354 -5498.0008 -5120.1276 -2516.6770 -231.6488 82.2376 -389.9674 71.3083 155.8284 21.0525 -1808.9684 -1377.3502 -1253.7964 78.4130 97.0132 -105.3950 0 -1099.9574819 2.827E-9 6.674E-6 1.2389421,-3.4789741,2.240032,-8.2368406,-6.2616301,-0.4139246 C01 [X(C23H33N1O2)] -0.1047315 -0.4512357 -0.6473676 @ -0.000020646 0.000001597 0.000011126 -0.000002901 -0.000011118 0.000000865 -0.000008539 0.000007379 -0.000009106 0.000010959 -0.000032647 -0.000007425 0.000005094 0.000000790 -0.000003530 0.000000415 0.000001422 0.000005649 -0.000013291 0.000014145 0.000006427 -0.000003894 0.000013599 0.000002253 0.000005823 0.000016811 0.000006155 0.000002223 -0.000017598 -0.000021133 -0.000004161 0.000000147 0.000004498 0.000009406 -0.000011001 0.000002038 -0.000001241 -0.000006544 0.000001903 0.000005135 -0.000003329 -0.000006830 -0.000004626 0.000010834 -0.000004427 -0.000007431 -0.000000968 -0.000000311 -0.000007783 0.000000201 0.000007469 0.000002861 -0.000001851 0.000001860 0.000029849 0.000002645 -0.000009745 -0.000002196 -0.000003729 0.000006706 -0.000000325 0.000007445 0.000000704 0.000015045 -0.000009780 0.000000381 0.000003092 0.000009424 0.000001222 0.000005600 -0.000002763 -0.000001895 -0.000013659 -0.000015187 0.000000078 -0.000009078 0.000004201 -0.000002872 0.000001169 -0.000002252 0.000001226 -0.000000099 -0.000001502 -0.000002075 0.000002366 0.000000147 0.000000130 -0.000002962 0.000001436 -0.000002639 0.000003693 -0.000000180 0.000000234 -0.000004152 -0.000002369 0.000005420 -0.000007679 0.000002230 0.000004032 -0.000002343 0.000000367 0.000004861 -0.000004996 -0.000002741 -0.000000293 -0.000002542 0.000005186 -0.000000444 0.000001601 -0.000000386 -0.000000229 0.000000147 0.000003365 -0.000005951 0.000003493 -0.000001692 0.000000587 -0.000009737 0.000000305 -0.000000189 0.000001789 0.000000859 0.000001528 0.000002645 0.000003695 -0.000000232 -0.000000993 -0.000000092 0.000001742 0.000002550 0.000001514 0.000000747 0.000001418 0.000001212 0.000002153 0.000001741 -0.000000431 0.000002226 -0.000003788 0.000002339 -0.000005031 -0.000001845 -0.000000938 -0.000005279 -0.000000823 -0.000001069 -0.000003731 0.000000145 -0.000001799 -0.000005714 -0.000000483 0.000000767 -0.000006405 0.000000515 0.000001303 -0.000006708 0.000001935 0.000002578 0.000003753 0.000002783 0.000003262 0.000007538 0.000004943 0.000007675 0.000004573 0.000002433 0.000003690 0.000005950 0.000006008 0.000000920 0.000005122 -0.000002203 0.000000159 0.000001457 0.000007536 -0.000001683 -0.000000421 322.25159999999977 AuxInfo=1/0/N:10,11,25,26,22,23,24,21,16,8,20,18,17,14,6,13,5,19,15,12,7,9,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,25.1/rA:59OO1NCCCC3CC3CCC3CC3C3C3C3C3CC3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s1s2s4;s5;s5;s7;s3s8;s7;s12;s14;s12;s15s16;s1;s15;s17;s3;s3;s20s21;s19;s19;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000025900 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C23H33NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.25159999999977 0 1 AuxInfo=1/0/N:10,11,25,26,22,23,24,21,16,8,20,18,17,14,6,13,5,19,15,12,7,9,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,25.1/rA:59OO1NCCCC3CC3CCC3CC3C3C3C3C3CC3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s1s2s4;s5;s5;s7;s3s8;s7;s12;s14;s12;s15s16;s1;s15;s17;s3;s3;s20s21;s19;s19;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4942.inp" -scrdir="/scratch/" chk=000025900-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000025900 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000292 0.000064 0.082131 0.022516 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.065435e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2468.9273944474 326 756 326 97 97 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 59 59 59 1.00e+00 60 F C23H33NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.25159999999977 AuxInfo=1/0/N:10,11,25,26,22,23,24,21,16,8,20,18,17,14,6,13,5,19,15,12,7,9,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,25.1/rA:59OO1NCCCC3CC3CCC3CC3C3C3C3C3CC3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s1s2s4;s5;s5;s7;s3s8;s7;s12;s14;s12;s15s16;s1;s15;s17;s3;s3;s20s21;s19;s19;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1933096 0.1658118 0.1268895 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= 24753 NPrTT= 123901 LenC2= 21666 LenP2D= 65728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 3.64D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 312 313 313 315 316 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1099.40758786453 -1099.59760398559 -0.190016121063 -1099.72523304998 -0.127629064391 -1098.58967256384 1.135560486140 -1099.84923689386 -1.259564330017 -1099.94367953645 -0.094442642592 -1099.95624758496 -0.012568048505 -1099.95712681625 -0.000879231295 -1099.95731284376 -0.000186027505 -1099.95734494884 -0.000032105083 -1099.95747541537 -0.000130466525 -1099.95748267999 -0.000007264621 -1099.95747644398 0.000006236011 -1099.95748595890 -0.000009514927 -1099.95748642749 -0.000000468592 -1099.95748643465 -0.000000007156 -1099.95748643527 -0.000000000623 -1099.95748643544 -0.000000000166 -1099.95748643536 0.000000000083 -1099.95748644 19 1.094189404470e+03 -7.496028268167e+03 2.832953982815e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341956 IEndB= 341956 NGot= 402653184 MDV= 402434471 LenX= 402434471 LenY= 402327754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 402652264 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.22D-14 1.00D-09 XBig12= 4.71D+02 1.30D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.22D-14 1.00D-09 XBig12= 1.36D+02 3.04D+00. 177 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 4.53D-01 5.65D-02. 177 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 1.26D-04 8.68D-04. 85 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 2.38D-08 1.10D-05. 5 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 2.09D-12 8.54D-08. 3 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 1.95D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 9.80D-15 Solved reduced A of dimension 801 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.779 -4.929 288.986 -38.030 -5.753 261.499 380.576 -2.690 509.868 -108.327 -1.159 520.817 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16412.700S 2017-04-29T06:32:25.000+02:00 -18.79742 -18.75014 -13.98138 -10.01897 -9.96199 -9.93326 -9.91693 -9.91543 -9.91324 -9.91000 -9.90958 -9.90404 -9.90375 -9.90370 -9.90320 -9.90284 -9.90196 -9.90156 -9.90076 -9.89969 -9.89391 -9.89071 -9.88901 -9.88226 -9.87906 -9.87107 -0.99802 -0.92041 -0.82672 -0.79414 -0.76028 -0.73839 -0.71930 -0.70002 -0.69423 -0.66875 -0.65935 -0.64018 -0.62925 -0.62812 -0.60844 -0.59828 -0.56790 -0.55708 -0.55142 -0.53636 -0.52939 -0.51162 -0.50069 -0.48535 -0.45964 -0.45329 -0.44531 -0.42794 -0.42522 -0.42049 -0.41312 -0.40367 -0.39707 -0.39583 -0.39137 -0.39081 -0.38231 -0.37802 -0.37080 -0.36574 -0.36557 -0.35433 -0.35162 -0.35028 -0.34481 -0.34184 -0.33750 -0.33182 -0.33149 -0.32987 -0.32311 -0.31783 -0.31571 -0.31464 -0.31307 -0.30532 -0.29813 -0.29579 -0.29228 -0.29067 -0.28994 -0.28140 -0.27873 -0.26849 -0.26263 -0.25011 -0.24402 -0.21876 -0.21504 -0.19031 -0.15293 -0.06821 -0.04214 -0.03843 -0.00617 0.04703 0.05799 0.07064 0.07828 0.08296 0.08690 0.09416 0.10638 0.11047 0.11053 0.11270 0.11407 0.12025 0.12157 0.12472 0.12806 0.13197 0.13515 0.13660 0.13746 0.14056 0.14449 0.14519 0.15282 0.15368 0.15606 0.15749 0.16236 0.16877 0.17021 0.17344 0.17618 0.18195 0.18519 0.18807 0.18951 0.19064 0.19566 0.19783 0.19914 0.20251 0.20929 0.21346 0.22128 0.22375 0.22494 0.22828 0.23573 0.23739 0.24478 0.24958 0.25099 0.25761 0.26048 0.26693 0.26885 0.27423 0.27606 0.28285 0.28756 0.29248 0.29674 0.30086 0.30336 0.31051 0.31205 0.31994 0.32482 0.32873 0.33356 0.33504 0.34013 0.34371 0.34891 0.35259 0.35745 0.35985 0.36301 0.36526 0.36823 0.36987 0.37555 0.37917 0.38540 0.38771 0.39485 0.39768 0.40085 0.40524 0.40569 0.41444 0.41716 0.42821 0.43265 0.43468 0.44173 0.45706 0.46096 0.46493 0.47007 0.47370 0.47970 0.48335 0.49386 0.49950 0.50331 0.51050 0.51859 0.52952 0.53864 0.56916 0.57587 0.58087 0.58908 0.59369 0.60083 0.60881 0.62197 0.62845 0.63717 0.64178 0.64693 0.65453 0.67691 0.68419 0.70278 0.71141 0.71957 0.73634 0.78437 0.79220 0.79453 0.80692 0.82415 0.84458 0.85057 0.86974 0.88014 0.88674 0.90226 0.90520 0.91641 0.92132 0.93539 0.94882 0.96036 0.96221 0.96812 0.97239 0.97615 0.98717 1.00250 1.01240 1.02240 1.03317 1.03616 1.04297 1.04514 1.05481 1.06395 1.08007 1.08285 1.08563 1.09890 1.11305 1.11717 1.12283 1.12852 1.13392 1.14203 1.14972 1.16103 1.16700 1.17900 1.18131 1.19703 1.19714 1.21925 1.23286 1.23701 1.26119 1.26979 1.27934 1.30256 1.31747 1.33057 1.34491 1.35247 1.37066 1.37938 1.39842 1.42560 1.47296 1.51189 1.53079 1.53735 1.58346 1.77587 1.88009 22.31624 22.48295 22.48574 22.50401 22.53562 22.57354 22.58702 22.59121 22.59870 22.60299 22.62684 22.63203 22.63598 22.66700 22.67260 22.68737 22.70089 22.70748 22.73197 22.75618 22.77007 22.78856 22.81363 31.54224 41.55438 41.62971 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.288885 -0.213544 -0.077512 0.102847 -0.095916 -0.488581 0.408078 -0.402113 0.128288 -0.745748 -0.758593 0.134555 -0.370193 -0.426840 0.397301 -0.290493 -0.327349 -0.475956 0.044863 -0.442343 -0.316044 -0.626027 -0.617151 -0.253870 -0.693123 -0.688755 0.221390 0.244637 0.219466 0.233826 0.212226 0.203711 0.229264 0.257988 0.212858 0.230612 0.230757 0.177834 0.208364 0.243573 0.226584 0.248011 0.238934 0.232454 0.237095 0.226271 0.185741 0.216687 0.235599 0.219925 0.185168 0.224146 0.228219 0.214122 0.264535 0.212147 0.209752 0.228903 0.222308 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C C C C C C C C C C C C -0.288885 -0.213544 -0.077512 0.102847 0.125474 -0.024478 0.408078 0.043938 0.128288 -0.054785 -0.084366 0.134555 0.016005 -0.183267 0.397301 -0.063910 -0.079338 -0.237022 0.277317 -0.205249 -0.089774 0.012000 0.012088 -0.025651 -0.002320 -0.027791 0.00000 -2.03419184e-01 -3.86577095e-01 -6.65349268e-01 2.37778546e+02 -4.92940428e+00 2.88985569e+02 -3.80300627e+01 -5.75284841e+00 2.61498938e+02 -10.4015 -5.6818 -0.0005 -0.0002 0.0002 1.1075 22.6180 28.3746 30.7992 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4911 28.1554 30.7506 41.9442 46.8844 53.1780 71.9662 94.4450 102.9891 116.3688 129.8422 134.5517 150.4351 161.8365 178.7224 188.8083 192.5764 199.2277 202.5042 208.3070 215.3181 228.8212 237.5804 252.8410 257.5307 262.3851 297.5632 315.6998 335.1958 352.4230 358.4787 384.9053 387.9617 405.4953 424.6406 431.9304 436.1600 454.5644 474.4915 477.9813 498.4795 515.3730 525.3449 551.5287 607.2989 629.8531 672.6968 687.6596 731.7647 745.6446 753.1143 773.9007 777.5466 788.0165 791.8898 812.7718 819.7290 841.1185 872.8334 884.9260 889.7567 915.1570 923.8535 925.6452 932.0144 934.5479 943.6595 960.6173 963.0196 983.8163 991.2906 1007.2079 1013.9812 1030.2022 1037.3055 1042.7779 1058.9204 1073.8771 1079.5842 1092.1946 1093.4765 1100.9001 1109.2873 1132.2324 1143.6287 1150.0127 1151.1100 1156.2834 1166.7123 1175.9634 1179.9407 1183.8619 1191.4999 1224.4206 1235.0213 1239.0422 1261.7957 1274.0793 1284.6674 1296.0827 1304.5674 1307.1258 1316.7408 1330.6274 1335.0374 1349.0712 1362.8649 1372.3005 1379.9473 1387.5388 1396.7364 1401.7290 1406.1914 1411.2752 1415.9866 1439.9143 1440.8069 1457.2722 1457.8049 1460.1116 1460.9571 1462.9256 1465.6606 1468.4921 1473.7952 1474.4840 1474.8437 1477.0274 1482.2890 1484.8958 1488.0708 1488.6831 1501.3367 1517.0131 1586.9214 1601.8619 1610.6987 1630.9800 2819.4926 2840.3018 2856.8683 2983.8297 2986.1807 2987.0913 2989.1004 2990.7310 2992.9869 2999.2973 3010.9978 3015.4912 3026.0873 3028.0717 3047.6446 3071.1572 3074.3063 3075.4691 3077.9115 3080.3428 3086.8227 3087.3709 3090.6445 3096.0307 3101.9566 3103.2969 3119.2565 3122.2100 3130.2610 3145.2710 3154.5334 3171.0186 3172.2942 4.4204 2.6045 3.2678 3.8671 3.3594 3.6407 3.8300 3.6178 2.5417 3.1056 2.3844 3.7282 2.3789 3.3380 2.1859 3.4474 1.9460 1.4182 1.6470 1.6180 2.5433 1.1250 1.7553 1.2295 1.5731 2.5783 4.0268 3.0076 2.4606 2.4614 2.5735 3.0544 3.4838 2.9092 2.8402 2.4293 2.9956 2.8659 3.2434 3.1911 3.2087 6.2405 6.0423 3.3527 4.1158 4.5075 4.0313 4.2386 2.9878 1.3338 1.6226 3.3468 3.8157 2.4096 2.9255 1.9606 3.2952 1.9333 1.8001 2.0500 2.3033 2.1487 1.8647 1.2173 2.0064 1.4630 1.4187 1.3824 1.3738 1.3626 1.3401 3.2407 2.8734 1.5262 2.4841 4.1774 3.1679 2.1090 2.2334 1.5051 2.3364 1.7537 1.8125 1.8669 2.1094 1.7739 1.9727 2.0392 1.5364 1.9455 1.1538 1.8942 1.5113 1.9489 1.8925 1.7643 2.4251 1.6148 1.5903 1.1923 1.2343 1.2792 1.4038 1.3703 1.3480 1.4146 2.2513 1.3979 1.2546 1.1948 1.2327 2.6100 1.2100 4.3379 1.1423 1.1700 2.4457 1.6727 1.1804 1.0926 1.0488 1.0834 1.0555 1.0537 1.0543 1.0535 1.0697 1.0507 1.0695 1.0547 1.0634 1.0501 1.0666 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