Gaussian 09 GINC-KIMIK2070 CBGUSER 000293654 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.25159999999977 0 1 AuxInfo=1/0/N:14,11,12,25,26,21,22,23,24,17,18,19,20,10,9,5,7,15,16,6,13,8,4,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,22.3,24.2/rA:55OON2CCCCC3CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s1s5;s1s3s6;s6;s6;s4;s4;s2s9;s7;s10;s13;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s6;s5;s5;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s17;s18;s2;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13665.inp" -scrdir="/scratch/" chk=000293654.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000293654 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 7 8 13 47 4 8 5 11 12 7 28 29 8 9 10 27 14 30 13 31 32 15 33 34 35 36 37 38 39 40 16 41 42 43 44 17 18 19 20 21 45 22 46 23 48 24 49 25 50 25 51 26 52 26 53 54 55 1.4679 1.3927 1.4458 0.9763 1.4847 1.2842 1.556 1.5396 1.5364 1.5284 1.1079 1.1036 1.5193 1.5382 1.5414 1.1245 1.5202 1.1133 1.5357 1.1158 1.1081 1.5033 1.112 1.111 1.0927 1.1005 1.0987 1.096 1.0929 1.0988 1.5157 1.1185 1.099 1.0949 1.098 1.4031 1.4041 1.4018 1.4009 1.3977 1.0882 1.3969 1.0879 1.3973 1.0951 1.3975 1.0918 1.3981 1.0887 1.3989 1.0886 1.399 1.0883 1.3985 1.0886 1.0874 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 4 3 3 3 5 5 11 4 4 4 7 7 28 8 8 8 9 9 10 1 1 1 5 5 14 1 1 3 6 6 6 13 13 31 6 6 6 15 15 33 4 4 4 35 35 36 4 4 4 38 38 39 2 2 2 9 9 16 7 7 7 42 42 43 10 10 17 13 13 19 15 15 21 15 15 22 16 16 23 16 16 24 17 17 25 18 18 25 19 19 26 20 20 26 21 21 22 23 23 24 1 2 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 8 47 8 5 11 12 11 12 12 7 28 29 28 29 29 9 10 27 10 27 27 5 14 30 14 30 30 3 6 6 13 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 9 16 41 16 41 41 42 43 44 43 44 44 17 18 18 19 20 20 21 45 45 22 46 46 23 48 48 24 49 49 25 50 50 25 51 51 26 52 52 26 53 53 22 54 54 24 55 55 118.0886 110.4533 121.7925 110.2979 108.1377 107.3165 110.7877 109.7286 110.4993 111.3027 109.2016 110.5217 110.0106 110.229 105.4059 109.1483 109.7502 108.1296 111.8279 108.792 109.1143 111.341 103.6468 104.3463 113.4873 111.5557 111.809 126.1932 107.2952 126.5032 112.4715 109.1277 110.274 108.0959 110.8949 105.7122 111.8963 109.5348 109.5761 111.2971 109.9283 104.3341 111.6957 111.9066 110.5225 108.4203 107.69 106.3699 111.7081 111.6204 110.6134 108.3844 106.2507 108.0437 103.851 110.5205 107.2805 112.0508 112.1877 110.6431 110.7925 111.6711 111.6376 108.15 106.2692 108.0953 120.3276 120.1444 119.527 119.6181 120.5807 119.799 120.1114 120.0624 119.8262 120.1159 119.9946 119.8892 119.9785 120.326 119.6871 120.0793 119.3642 120.5545 120.248 119.7975 119.9545 120.2421 119.8371 119.9207 120.1633 119.9216 119.9149 120.0874 119.8797 120.0324 119.7556 120.1371 120.1073 119.8855 120.0452 120.0686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 47 47 47 8 8 8 4 4 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 28 28 28 29 29 29 9 9 10 10 27 27 8 8 8 10 10 10 27 27 27 8 8 8 9 9 9 27 27 27 1 1 1 5 5 5 30 30 30 6 6 6 31 31 31 32 32 32 6 6 33 33 34 34 2 2 9 9 41 41 10 10 18 18 10 10 17 17 13 13 20 20 13 13 19 19 15 15 45 45 15 15 46 46 16 16 48 48 16 16 49 49 17 17 50 50 18 18 51 51 19 19 52 52 20 20 53 53 1 1 1 1 1 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 8 8 13 13 13 4 4 4 8 8 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 5 14 30 3 6 9 16 41 5 11 12 1 6 7 28 29 7 28 29 7 28 29 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 1 14 30 1 14 30 1 14 30 1 3 1 3 1 3 13 31 32 13 31 32 13 31 32 15 33 34 15 33 34 15 33 34 42 43 44 42 43 44 42 43 44 2 16 41 2 16 41 2 16 41 17 18 17 18 17 18 19 20 19 20 19 20 21 45 21 45 22 46 22 46 23 48 23 48 24 49 24 49 25 50 25 50 25 51 25 51 26 52 26 52 26 53 26 53 22 54 22 54 21 54 21 54 24 55 24 55 23 55 23 55 29.3937 151.7495 -91.0756 -3.3882 175.6083 -175.7591 63.899 -56.8093 -22.3262 98.9625 -141.8195 -0.072 -178.88 46.8038 -74.8462 169.64 -72.8946 165.4555 49.9416 164.8243 43.1743 -72.3395 -178.0122 -56.2404 62.1116 -57.0272 64.7445 -176.9034 64.8032 -173.4251 -55.073 60.8551 -177.615 -57.28 -59.0021 62.5279 -177.1372 178.5454 -59.9247 60.4103 -50.6741 -167.1594 65.4535 70.504 -45.9813 -173.3684 -173.6782 69.8365 -57.5506 -97.3624 81.6301 139.7587 -41.2488 20.8345 -160.1731 63.6895 -176.3615 -60.6605 -174.6817 -54.7327 60.9683 -54.0913 65.8577 -178.4412 -170.5328 65.5528 -48.3373 68.1858 -55.7286 -169.6187 -52.2166 -176.131 69.9788 54.2116 174.8379 -64.0183 175.1305 -64.2432 56.9006 -57.6144 63.0118 -175.8444 104.0829 -136.6153 -11.4464 -16.462 102.8398 -131.9914 -131.9106 -12.6088 112.5601 -104.5025 75.8665 18.4177 -161.2133 133.5038 -46.1273 -159.7721 20.7707 84.9251 -94.5321 -41.0902 139.4526 -179.5873 0.4803 0.046 -179.8864 179.6486 -0.5298 0.0146 179.8361 179.7192 -1.3399 -0.8193 178.1216 -179.6098 0.9105 0.934 -178.5457 -0.0461 -179.9491 179.8864 -0.0165 -0.0755 179.8497 -179.8973 0.028 0.1342 179.95 -178.8135 1.0022 -0.3629 179.8889 179.1105 -0.6377 -0.0146 -179.9072 179.8882 -0.0044 0.0755 179.9681 -179.8497 0.0429 0.4387 -179.8509 -179.3771 0.3333 -0.3244 179.9653 179.4235 -0.2869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 320 330 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 55 55 55 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= 23005 NPrTT= 116073 LenC2= 19830 LenP2D= 60387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 8.29D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 320 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00189 0.00257 0.00280 0.00296 0.00361 0.00446 0.00499 0.00578 0.00640 0.00721 0.00890 0.01503 0.01528 0.01610 0.02053 0.02071 0.02082 0.02089 0.02103 0.02104 0.02107 0.02109 0.02112 0.02114 0.02114 0.02116 0.02117 0.02119 0.02122 0.02140 0.03325 0.03765 0.03902 0.03942 0.04095 0.04239 0.04563 0.04691 0.04763 0.05036 0.05139 0.05297 0.05387 0.05489 0.05516 0.05587 0.05626 0.05679 0.05731 0.05798 0.06053 0.06495 0.07730 0.07864 0.08133 0.08363 0.08648 0.09418 0.09657 0.11970 0.12909 0.13953 0.15662 0.15719 0.15889 0.15898 0.15968 0.15992 0.15996 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16011 0.16022 0.16042 0.16070 0.16103 0.16187 0.17855 0.17916 0.18714 0.19593 0.19896 0.20526 0.21989 0.22002 0.22007 0.22014 0.23026 0.23449 0.23589 0.24346 0.24678 0.25180 0.25288 0.25997 0.27194 0.28513 0.28659 0.28765 0.29362 0.29724 0.30553 0.30604 0.31321 0.31586 0.31990 0.32091 0.32309 0.32409 0.32515 0.32783 0.32833 0.33039 0.33264 0.33586 0.33739 0.33816 0.33826 0.33910 0.34125 0.34160 0.34291 0.34459 0.34481 0.34605 0.34654 0.34969 0.34971 0.34982 0.35016 0.35023 0.35043 0.35062 0.35121 0.35385 0.38109 0.39163 0.41617 0.41648 0.41743 0.41851 0.44905 0.45266 0.45484 0.45626 0.45848 0.45881 0.46009 0.46107 0.51797 0.54317 0.68600 RFO step: Lambda=-4.83303827D-08. 1 2 0.00055882 0.00000040 0.00000019 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 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 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 2.82946 2.68539 2.80320 1.87227 2.83286 2.45617 2.94248 2.93176 2.92235 2.90694 2.09382 2.09076 2.87842 2.91473 2.96689 2.09155 2.88700 2.09580 2.91241 2.08964 2.08804 2.87587 2.09234 2.09018 2.08982 2.08812 2.08681 2.08740 2.09001 2.08600 2.88233 2.09626 2.08522 2.08872 2.08674 2.67973 2.68371 2.67767 2.68097 2.67294 2.07353 2.66742 2.07373 2.67107 2.07379 2.66912 2.07102 2.67066 2.07149 2.67465 2.07149 2.67281 2.07138 2.67444 2.07168 2.07107 2.07118 2.03229 1.89087 2.11321 1.94089 1.88447 1.85932 1.94714 1.92048 1.90903 1.94535 1.90545 1.92819 1.89314 1.91063 1.87954 1.96442 1.90032 1.87022 1.94682 1.89519 1.88364 1.91469 1.85187 1.85197 1.99454 1.92265 1.92153 2.21166 1.91236 2.15884 1.98321 1.90041 1.91357 1.88763 1.88661 1.89026 1.97912 1.89364 1.87742 1.92106 1.91429 1.87500 1.92868 1.95194 1.91434 1.89529 1.89233 1.87966 1.93067 1.93374 1.91891 1.89697 1.88235 1.90011 1.84689 1.94889 1.91463 1.95227 1.89474 1.90506 1.92883 1.92414 1.92973 1.89388 1.89084 1.89549 2.11734 2.10116 2.06468 2.09855 2.10612 2.07829 2.11199 2.08160 2.08960 2.11093 2.08272 2.08953 2.10472 2.08244 2.09601 2.10137 2.07595 2.10586 2.09614 2.09189 2.09516 2.09782 2.09196 2.09341 2.09545 2.09362 2.09410 2.09857 2.09236 2.09225 2.08482 2.09941 2.09896 2.08795 2.09749 2.09774 0.62208 2.78483 -1.45449 -0.12264 3.04563 3.06036 0.93227 -1.18206 -0.30776 1.83381 -2.40041 -0.04572 3.06566 0.80558 -1.28546 2.93394 -1.29946 2.89270 0.82890 2.86152 0.77049 -1.29330 2.99652 -1.17301 0.91120 -1.14892 0.96473 3.04894 0.97991 3.09356 -1.10541 1.05422 -3.12402 -1.02289 -1.05158 1.05337 -3.12868 3.08684 -1.09140 1.00973 -0.95957 -3.03646 1.07291 1.13872 -0.93817 -3.11198 -3.09806 1.10823 -1.06558 -2.92193 0.24536 1.19333 -1.92256 -0.83974 2.32756 1.19484 -2.98343 -0.91823 -2.94632 -0.84140 1.22380 -0.87276 1.23215 -2.98583 -2.95426 1.18889 -0.83441 1.15063 -0.98940 -3.01271 -0.92980 -3.06984 1.19005 0.96115 3.05474 -1.13226 3.07320 -1.11639 0.97979 -1.03558 1.05801 -3.12899 1.03892 -3.11835 -1.01519 -1.07317 1.05274 -3.12729 -3.11616 -0.99025 1.11291 -1.96065 1.18407 0.16414 -2.97433 2.22348 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-0.00011 0.00002 0.00009 0.00005 -0.00005 0.00002 -0.00011 0.00009 0.00001 0.00006 0.00000 0.00007 -0.00003 -0.00004 -0.00007 -0.00008 0.00005 0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00005 0.00002 0.00000 -0.00002 -0.00002 -0.00008 0.00001 -0.00005 -0.00003 0.00009 0.00006 0.00003 0.00013 -0.00004 -0.00003 -0.00006 -0.00003 -0.00006 0.00004 0.00001 0.00005 -0.00006 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00003 -0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00129 0.00121 0.00135 -0.00102 -0.00107 0.00040 0.00048 0.00043 0.00093 0.00086 0.00086 -0.00019 -0.00014 -0.00057 -0.00058 -0.00059 -0.00058 -0.00059 -0.00061 -0.00055 -0.00055 -0.00057 -0.00006 -0.00008 -0.00002 0.00001 -0.00001 0.00006 -0.00001 -0.00003 0.00003 -0.00007 -0.00006 -0.00004 -0.00019 -0.00018 -0.00016 -0.00008 -0.00007 -0.00005 -0.00055 -0.00041 -0.00064 -0.00039 -0.00025 -0.00049 -0.00044 -0.00030 -0.00053 -0.00081 -0.00085 -0.00079 -0.00083 -0.00083 -0.00087 -0.00004 -0.00019 -0.00020 -0.00007 -0.00022 -0.00023 -0.00006 -0.00021 -0.00022 0.00037 0.00036 0.00041 0.00030 0.00030 0.00034 0.00037 0.00036 0.00041 -0.00009 -0.00003 -0.00001 -0.00026 -0.00020 -0.00018 -0.00010 -0.00004 -0.00002 -0.00004 -0.00010 0.00001 0.00008 0.00001 0.00013 0.00008 0.00002 0.00013 -0.00094 -0.00090 -0.00091 -0.00088 -0.00104 -0.00101 -0.00012 0.00005 0.00000 0.00017 -0.00014 0.00003 0.00006 0.00010 0.00003 0.00007 -0.00005 -0.00007 -0.00002 -0.00004 0.00016 0.00012 -0.00001 -0.00004 -0.00016 -0.00014 0.00001 0.00002 -0.00002 0.00000 -0.00006 -0.00004 0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00004 -0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00002 -0.00003 0.00004 -0.00001 -0.00002 0.00003 -0.00005 0.00001 2.82955 2.68555 2.80330 1.87226 2.83283 2.45612 2.94238 2.93173 2.92236 2.90699 2.09382 2.09077 2.87843 2.91478 2.96679 2.09154 2.88694 2.09579 2.91239 2.08963 2.08804 2.87591 2.09235 2.09020 2.08982 2.08811 2.08682 2.08740 2.09000 2.08601 2.88235 2.09623 2.08522 2.08872 2.08674 2.67972 2.68370 2.67769 2.68094 2.67294 2.07352 2.66743 2.07371 2.67105 2.07377 2.66915 2.07101 2.67066 2.07149 2.67464 2.07149 2.67283 2.07138 2.67441 2.07168 2.07106 2.07118 2.03203 1.89085 2.11338 1.94100 1.88448 1.85926 1.94702 1.92052 1.90905 1.94526 1.90565 1.92812 1.89309 1.91070 1.87949 1.96453 1.90026 1.87022 1.94678 1.89512 1.88369 1.91458 1.85182 1.85194 1.99455 1.92267 1.92169 2.21155 1.91239 2.15893 1.98326 1.90035 1.91359 1.88752 1.88670 1.89027 1.97918 1.89364 1.87749 1.92103 1.91425 1.87492 1.92861 1.95199 1.91436 1.89528 1.89232 1.87967 1.93065 1.93380 1.91893 1.89697 1.88232 1.90009 1.84680 1.94889 1.91458 1.95224 1.89484 1.90512 1.92885 1.92427 1.92969 1.89385 1.89078 1.89546 2.11728 2.10121 2.06470 2.09860 2.10606 2.07830 2.11198 2.08161 2.08959 2.11092 2.08277 2.08950 2.10471 2.08240 2.09606 2.10137 2.07597 2.10584 2.09613 2.09189 2.09517 2.09783 2.09195 2.09341 2.09545 2.09365 2.09408 2.09856 2.09235 2.09227 2.08481 2.09942 2.09896 2.08796 2.09746 2.09776 0.62337 2.78604 -1.45314 -0.12366 3.04456 3.06076 0.93276 -1.18163 -0.30683 1.83467 -2.39954 -0.04591 3.06552 0.80501 -1.28603 2.93334 -1.30004 2.89211 0.82830 2.86098 0.76994 -1.29387 2.99646 -1.17309 0.91118 -1.14890 0.96473 3.04900 0.97990 3.09353 -1.10538 1.05415 -3.12408 -1.02293 -1.05177 1.05319 -3.12885 3.08676 -1.09146 1.00969 -0.96012 -3.03687 1.07227 1.13833 -0.93842 -3.11247 -3.09850 1.10793 -1.06611 -2.92274 0.24451 1.19254 -1.92340 -0.84056 2.32669 1.19480 -2.98362 -0.91843 -2.94639 -0.84162 1.22357 -0.87282 1.23194 -2.98605 -2.95389 1.18925 -0.83400 1.15094 -0.98911 -3.01236 -0.92943 -3.06947 1.19046 0.96106 3.05472 -1.13227 3.07294 -1.11659 0.97961 -1.03568 1.05797 -3.12901 1.03888 -3.11845 -1.01518 -1.07310 1.05275 -3.12716 -3.11608 -0.99023 1.11304 -1.96159 1.18316 0.16323 -2.97521 2.22244 -0.91599 -2.49459 0.66998 1.72255 -1.39607 -0.37472 2.78985 -3.13688 0.00358 0.00162 -3.14110 3.13705 -0.00243 -0.00148 -3.14096 -3.11428 0.02206 0.00470 3.14104 3.11742 -0.02713 -0.00146 3.13717 -0.00075 3.14080 -3.14121 0.00034 0.00048 -3.13951 3.13995 -0.00004 -0.00473 3.14134 -3.14102 0.00504 -0.00176 3.14097 -3.14034 0.00239 -0.00029 3.14032 3.14134 -0.00123 0.00042 -3.14018 3.14041 -0.00019 0.00146 -3.13747 3.13858 -0.00035 0.00176 3.14069 -3.14097 -0.00204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000009 0.003119 0.000559 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.116924e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 7 8 13 47 4 8 5 11 12 7 28 29 8 9 10 27 14 30 13 31 32 15 33 34 35 36 37 38 39 40 16 41 42 43 44 17 18 19 20 21 45 22 46 23 48 24 49 25 50 25 51 26 52 26 53 54 55 1.4973 1.421 1.4834 0.9908 1.4991 1.2998 1.5571 1.5514 1.5464 1.5383 1.108 1.1064 1.5232 1.5424 1.57 1.1068 1.5277 1.109 1.5412 1.1058 1.1049 1.5218 1.1072 1.1061 1.1059 1.105 1.1043 1.1046 1.106 1.1039 1.5253 1.1093 1.1034 1.1053 1.1043 1.4181 1.4202 1.417 1.4187 1.4145 1.0973 1.4115 1.0974 1.4135 1.0974 1.4124 1.0959 1.4133 1.0962 1.4154 1.0962 1.4144 1.0961 1.4153 1.0963 1.096 1.096 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 13 4 3 3 3 5 5 11 4 4 4 7 7 28 8 8 8 9 9 10 1 1 1 5 5 14 1 1 3 6 6 6 13 13 31 6 6 6 15 15 33 4 4 4 35 35 36 4 4 4 38 38 39 2 2 2 9 9 16 7 7 7 42 42 43 10 10 17 13 13 19 15 15 21 15 15 22 16 16 23 16 16 24 17 17 25 18 18 25 19 19 26 20 20 26 21 21 22 23 23 24 1 2 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 8 47 8 5 11 12 11 12 12 7 28 29 28 29 29 9 10 27 10 27 27 5 14 30 14 30 30 3 6 6 13 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 9 16 41 16 41 41 42 43 44 43 44 44 17 18 18 19 20 20 21 45 45 22 46 46 23 48 48 24 49 49 25 50 50 25 51 51 26 52 52 26 53 53 22 54 54 24 55 55 116.4419 108.339 121.078 111.2048 107.9719 106.531 111.5632 110.0356 109.3792 111.4606 109.1742 110.4774 108.4691 109.4709 107.6899 112.553 108.8801 107.1555 111.5446 108.5862 107.9244 109.7038 106.1042 106.1101 114.2788 110.16 110.0955 126.7185 109.5703 123.6926 113.6296 108.8854 109.6394 108.1531 108.0948 108.304 113.3954 108.4976 107.5681 110.0686 109.6809 107.4294 110.5054 111.838 109.6835 108.5919 108.4224 107.6965 110.6195 110.7954 109.9453 108.6886 107.8505 108.8685 105.8189 111.6629 109.6999 111.857 108.5608 109.152 110.5136 110.2453 110.5652 108.5111 108.3372 108.6036 121.3144 120.3878 118.2975 120.2383 120.6717 119.0773 121.0079 119.2669 119.7252 120.9476 119.3313 119.721 120.5917 119.3148 120.0928 120.3996 118.9433 120.6569 120.0997 119.8567 120.0436 120.1962 119.8603 119.9434 120.0604 119.9558 119.9832 120.2393 119.8835 119.8772 119.4511 120.2875 120.2614 119.631 120.1772 120.1917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 47 47 47 8 8 8 4 4 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 28 28 28 29 29 29 9 9 10 10 27 27 8 8 8 10 10 10 27 27 27 8 8 8 9 9 9 27 27 27 1 1 1 5 5 5 30 30 30 6 6 6 31 31 31 32 32 32 6 6 33 33 34 34 2 2 9 9 41 41 10 10 18 18 10 10 17 17 13 13 20 20 13 13 19 19 15 15 45 45 15 15 46 46 16 16 48 48 16 16 49 49 17 17 50 50 18 18 51 51 19 19 52 52 20 20 53 1 1 1 1 1 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 8 8 13 13 13 4 4 4 8 8 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 5 14 30 3 6 9 16 41 5 11 12 1 6 7 28 29 7 28 29 7 28 29 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 1 14 30 1 14 30 1 14 30 1 3 1 3 1 3 13 31 32 13 31 32 13 31 32 15 33 34 15 33 34 15 33 34 42 43 44 42 43 44 42 43 44 2 16 41 2 16 41 2 16 41 17 18 17 18 17 18 19 20 19 20 19 20 21 45 21 45 22 46 22 46 23 48 23 48 24 49 24 49 25 50 25 50 25 51 25 51 26 52 26 52 26 53 26 53 22 54 22 54 21 54 21 54 24 55 24 55 23 55 23 35.6424 159.5589 -83.3359 -7.0267 174.502 175.3459 53.4154 -67.7272 -17.6336 105.0697 -137.5331 -2.6193 175.6495 46.1562 -73.6512 168.1022 -74.4534 165.7393 47.4927 163.9532 44.1459 -74.1007 171.6882 -67.2085 52.2079 -65.8281 55.2752 174.6917 56.1448 177.2481 -63.3355 60.4022 -178.9933 -58.6073 -60.2509 60.3536 -179.2604 176.863 -62.5325 57.8534 -54.9795 -173.9766 61.4733 65.2438 -53.7533 -178.3034 -177.5057 63.4972 -61.053 -167.4145 14.0583 68.3726 -110.1547 -48.1134 133.3593 68.4591 -170.938 -52.6108 -168.8118 -48.2089 70.1183 -50.0056 70.5973 -171.0755 -169.2667 68.1184 -47.8083 65.9263 -56.6887 -172.6154 -53.2737 -175.8887 68.1846 55.07 175.0239 -64.8738 176.0814 -63.9646 56.1377 -59.3341 60.6198 -179.2779 59.5259 -178.6682 -58.1662 -61.4883 60.3176 -179.1804 -178.5428 -56.737 63.765 -112.337 67.8419 9.4044 -170.4167 127.3963 -52.4248 -142.9224 38.3844 98.6949 -79.9983 -21.462 159.8448 -179.7335 0.1996 0.0912 -179.9757 179.7426 -0.135 -0.0838 -179.9614 -178.4441 1.2568 0.2698 179.9707 178.6241 -1.5466 -0.0841 179.7453 -0.0419 179.9544 -179.9747 0.0216 0.0271 -179.8798 179.9042 -0.0027 -0.2706 179.987 -179.9692 0.2885 -0.101 179.9627 -179.9274 0.1363 -0.0169 179.9246 179.9868 -0.0718 0.0242 -179.9173 179.931 -0.0105 0.0826 -179.7619 179.8248 -0.0196 0.1021 179.9465 -179.9616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.25159999999977 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0 0 0 0 0 0 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:14,11,12,25,26,21,22,23,24,17,18,19,20,10,9,5,7,15,16,6,13,8,4,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,22.3,24.2/rA:55OON2CCCCC3CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s1s5;s1s3s6;s6;s6;s4;s4;s2s9;s7;s10;s13;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s6;s5;s5;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s17;s18;s2;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1865626 0.1565839 0.0957571 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= 302 304 304 304 305 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 23005 NPrTT= 116073 LenC2= 19511 LenP2D= 58860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.03D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 299 301 303 304 304 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1097.03585363792 -1097.17741359295 -0.141559955025 -1097.46418219826 -0.286768605314 -1096.66058667141 0.803595526849 -1097.45151260774 -0.790925936327 -1097.55071834182 -0.099205734080 -1097.55086528763 -0.000146945808 -1097.55106059631 -0.000195308680 -1097.55107100099 -0.000010404683 -1097.55115676569 -0.000085764701 -1097.55116958755 -0.000012821858 -1097.55116640541 0.000003182139 -1097.55117018783 -0.000003782417 -1097.55117029512 -0.000000107294 -1097.55117029663 -0.000000001502 -1097.55117029682 -0.000000000191 -1097.55117029687 -0.000000000052 -1097.55117030 17 1.092922105045e+03 -7.260927503727e+03 2.717226883378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 402653184 MDV= 402445419 LenX= 402445419 LenY= 402343854 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. 1.31685185e+00 -5.12909888e-01 4.66216081e-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 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 -0.002566525 0.004608205 0.013102923 -0.018949869 0.011486998 0.008241605 -0.006906906 0.000532060 -0.017458099 0.004307180 0.003888579 0.004141289 0.004314265 0.001572409 -0.005005389 0.004432748 0.006335610 -0.003011569 0.006413684 -0.003436348 0.007042801 -0.007249934 0.004581857 0.007140501 -0.006835506 0.003295516 -0.007698262 0.006569532 0.003795017 -0.010683411 -0.003960322 -0.003168845 -0.003112086 -0.003787934 -0.000384005 -0.004453381 0.001071460 -0.001659494 0.001965421 0.002102336 -0.002524744 0.007363496 0.008693646 -0.002645139 -0.006495423 0.004563929 0.008363544 0.004650151 -0.001268820 -0.001916390 -0.002135863 0.001543188 0.000612695 0.002614876 0.005902297 0.002195343 0.000010013 -0.008941815 0.002470307 0.003541103 -0.009175148 -0.002857836 -0.005712152 -0.000341774 0.006774145 0.008461651 0.008768646 -0.002214325 -0.004171933 -0.007195463 -0.005412200 -0.000482970 -0.008800472 0.003871692 0.001687220 -0.000092873 -0.010480253 -0.003763424 0.002472028 -0.005305107 -0.009657579 -0.003620782 0.000712313 0.001303218 0.000464813 -0.003112405 0.001118058 0.006339471 0.001993768 0.000465550 0.006155878 -0.003107763 0.002748138 0.003954326 0.001858592 0.001157508 -0.001025500 -0.001101953 0.004642693 -0.000599911 -0.001825638 0.003118035 0.008612476 -0.001205806 0.000026870 0.004295491 0.001148832 0.000417822 -0.002591865 0.000427359 -0.003390286 -0.000256423 0.005429539 0.003356399 0.008280472 -0.002881117 0.000070430 -0.002852129 -0.002574435 -0.002211227 -0.001292745 -0.001639570 -0.009099825 -0.002121044 -0.002911748 0.002164092 0.006303423 -0.002956269 0.000759182 0.000161585 0.003889306 -0.004035488 0.001664485 -0.003410657 -0.004281770 0.005517896 0.001543633 0.002638761 0.002134982 -0.007692255 0.010547702 -0.004098349 -0.000859241 0.002989728 -0.001195229 0.001367789 0.001223094 -0.004380634 -0.001080707 -0.002709325 -0.000709353 0.003654306 0.003794381 0.004772100 -0.002278102 -0.002214572 -0.004105833 -0.003107400 0.000037340 -0.005197219 0.002511111 0.001080044 0.000308041 -0.005170775 -0.001838059 0.018949869 0.005032643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1097.57357568519 -1097.57359132140 -0.000015636217 -1097.57359123708 0.000000084321 -1097.57359143578 -0.000000198697 -1097.57359145268 -0.000000016896 -1097.57359145876 -0.000000006082 -1097.57359145921 -0.000000000449 -1097.57359145927 -0.000000000065 -1097.57359146 8 1.091836091926e+03 -7.145138343990e+03 2.660229219755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 402653184 MDV= 402445419 LenX= 402445419 LenY= 402343854 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 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0.133578 0.134188 0.137007 0.139583 0.140315 0.144047 0.148656 0.149574 0.156194 0.159615 0.162310 0.165857 0.169815 0.173364 0.177223 0.178169 0.182169 0.189609 0.194704 0.196810 0.199234 0.203800 0.209978 0.212119 0.214267 0.218068 0.219262 0.222696 0.225119 0.236234 0.238102 0.246177 0.251792 0.254027 0.263230 0.270279 0.274460 0.278277 0.281019 0.285044 0.285773 0.292472 0.293339 0.299993 0.303121 0.311125 0.319028 0.326932 0.329226 0.334217 0.335744 0.345596 0.347230 0.352371 0.356343 0.360807 0.363359 0.365035 0.369224 0.373162 0.376430 0.378926 0.380762 0.386728 0.389066 0.394314 0.399561 0.405853 0.407238 0.408953 0.410321 0.416002 0.417323 0.422002 0.428815 0.434424 0.439985 0.443495 0.448484 0.452079 0.461460 0.465276 0.477420 0.490073 0.495720 0.500953 0.503059 0.515085 0.521168 0.525863 0.529970 0.541505 0.545502 0.557291 0.568002 0.584775 0.595699 0.604238 0.612925 0.623631 0.626865 0.630641 0.634259 0.644046 0.652645 0.662003 0.672621 0.673562 0.690623 0.711297 0.724254 0.742017 0.751945 0.766298 0.772423 0.781219 0.808069 0.814873 0.829924 0.843458 0.846890 0.864362 0.897695 0.910158 0.916287 0.918663 0.924840 0.935941 0.939862 0.946833 0.955184 0.958664 0.968995 0.978532 0.992535 1.011104 1.025999 1.034705 1.044708 1.047573 1.056759 1.063158 1.069260 1.084816 1.091233 1.102095 1.104851 1.115047 1.120448 1.139634 1.145230 1.153887 1.165942 1.167440 1.176537 1.182237 1.197812 1.234314 1.238111 1.243351 1.272682 1.274891 1.296516 1.300690 1.331028 1.341623 1.345432 1.361852 1.391321 1.416015 1.466625 1.496094 1.503892 1.552414 1.592621 1.726211 1.844280 22.312197 22.353953 22.465489 22.507276 22.541885 22.560819 22.563045 22.564741 22.565727 22.618313 22.630765 22.645214 22.648624 22.649895 22.661392 22.675524 22.685282 22.694000 22.701254 22.715899 22.738356 22.785956 22.787876 31.602257 41.531871 41.583931 29.115610 29.118379 22.045027 15.955577 15.959709 15.960708 15.958718 15.954312 15.955651 15.955832 15.955972 15.956314 15.955984 15.956266 15.954862 15.955969 15.955771 15.954650 15.956385 15.954998 15.955829 15.954700 15.956156 15.956093 15.955919 15.955587 2.416729 2.512075 2.009035 1.498689 1.470938 1.465066 1.504049 1.560499 1.579818 1.604493 1.603526 1.603053 1.579121 1.406456 1.338965 1.578820 1.570031 1.477202 1.501111 1.425298 1.532449 1.493104 1.378672 1.418487 1.194758 1.002958 1.199714 1.257336 1.234162 1.323420 1.297615 1.260767 1.139748 1.284544 1.314162 1.256688 1.269107 1.253448 1.199531 1.218973 1.211933 1.256487 1.212626 1.122197 1.237993 1.163892 1.235446 1.312981 1.181246 1.196256 1.264921 1.306762 1.421478 1.390022 1.390798 1.311896 1.435992 1.450235 1.359366 1.572816 1.587646 1.900775 1.641709 1.167720 1.511652 1.439903 1.382873 1.776030 1.968800 1.458423 1.396358 1.447398 1.413144 1.890060 1.791313 1.592742 1.331359 1.085412 1.474994 1.227878 1.313636 1.335193 1.353051 1.365764 1.270086 1.300005 1.287476 1.273338 1.354350 1.188741 1.245774 1.142251 1.212734 1.153655 1.232344 1.256702 1.206419 1.123267 1.338767 1.207091 1.343178 1.303530 1.026519 1.554931 1.237860 1.224429 1.378102 1.256744 1.510990 1.399299 1.484233 1.175593 1.355850 1.258731 1.410662 1.232520 1.655323 1.344590 1.435179 1.387754 1.334887 1.412910 1.289277 1.330590 1.342996 1.516794 1.399387 1.292880 1.457885 1.413265 1.280661 1.415276 1.328463 1.408941 1.508786 1.736238 1.618360 1.418176 1.524585 2.066578 1.651287 1.568252 1.739703 1.779921 1.907158 1.725015 1.696535 2.009800 1.478410 1.824789 1.561881 1.775173 1.589534 1.582785 1.761585 1.814840 1.886835 1.702538 2.147808 2.163902 2.322063 1.958695 1.854535 1.848809 1.975452 2.045388 1.985542 2.229685 1.915730 2.319627 2.025163 2.294190 1.924691 2.075435 2.000379 2.137105 2.080435 2.250275 2.203892 2.010266 1.814330 2.076048 2.155652 2.001895 2.344985 2.473505 2.061484 2.308155 2.702913 2.323103 2.463000 2.387650 2.090216 2.526415 1.943379 1.895404 1.994215 2.185035 2.493684 2.709643 2.349545 2.310163 2.342621 2.415943 2.332370 2.445983 2.626379 2.591006 2.646369 2.601280 3.029299 2.906216 2.932477 2.905987 2.919879 2.953198 2.935224 2.894443 2.902302 2.895360 2.963606 2.939662 2.963002 2.916305 2.914322 2.954362 2.869881 2.959609 2.982615 2.891602 2.912504 2.691872 2.718087 2.680187 2.675895 2.756605 2.716048 2.709298 2.663084 2.713848 2.838972 2.698913 2.590681 2.551301 2.766795 2.786707 2.724541 2.643858 2.692987 2.751585 2.704614 2.997165 2.923400 2.829335 2.880560 2.965589 2.857973 3.065641 2.989929 3.019650 3.025022 2.934094 3.237133 4.090741 4.876628 5.318390 57.409162 57.406664 57.414139 57.414245 57.411218 57.408269 57.406370 57.406932 57.408196 57.407792 57.389210 57.394976 57.397484 57.398565 57.388594 57.387269 57.392792 57.398127 57.386617 57.388720 57.391569 57.382327 57.381900 80.068812 105.848262 105.841800 1.091836091926D+03 PT24497S 2018-04-23T16:55:49.000+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 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 1.13236 0.85925 0.94689 0.90447 1.06110 1.25320 1.12242 0.24701 0.44032 0.29864 1.13231 0.85946 0.94337 0.91216 1.15261 1.24818 1.05676 0.41563 0.45282 0.27360 1.15966 0.83033 0.86966 0.76662 0.95296 0.91646 1.08469 0.05255 0.25485 0.16889 1.17440 0.81399 0.73405 0.48241 0.79071 0.87548 0.88342 -0.01683 0.00279 0.02149 1.17425 0.81415 0.72207 0.64177 0.89378 0.92038 0.86780 0.20124 0.20826 0.05473 1.17429 0.81392 0.72225 0.63563 0.84691 0.87485 0.91495 0.02622 0.03410 0.09814 1.17443 0.81400 0.74573 0.53385 0.71525 0.91772 0.91803 0.02880 0.13019 0.03871 1.17452 0.81387 0.78678 0.34995 0.91202 0.79329 0.80286 -0.05200 0.20104 0.12329 1.17427 0.81404 0.72639 0.65345 0.91509 0.85792 0.89883 0.20742 0.07221 0.14387 1.17423 0.81409 0.71783 0.73232 0.88971 0.89368 0.90468 0.13961 0.20005 0.19335 1.17423 0.81419 0.72646 0.69847 0.92964 0.86191 0.92987 0.22479 0.12613 0.24558 1.17424 0.81422 0.72808 0.68784 0.91621 0.91351 0.89085 0.20861 0.22132 0.18809 1.17439 0.81391 0.73671 0.65167 0.82802 0.90787 0.83369 0.09338 0.07470 0.11409 1.17421 0.81426 0.72732 0.68861 0.92578 0.91986 0.88524 0.21636 0.21661 0.16496 1.17438 0.81390 0.75778 0.37547 0.91015 0.82946 0.85544 -0.17403 0.02178 -0.09539 1.17438 0.81383 0.75642 0.40204 0.91588 0.89459 0.78943 -0.16993 -0.09517 0.14589 1.17436 0.81401 0.75269 0.53919 0.91712 0.84432 0.86891 0.05905 0.23511 0.23438 1.17435 0.81401 0.75177 0.53338 0.93031 0.83887 0.86434 0.16256 0.16118 0.17593 1.17433 0.81387 0.75154 0.53518 0.92069 0.91343 0.80067 0.14765 0.08492 0.19481 1.17434 0.81402 0.74972 0.54126 0.93044 0.90798 0.79462 0.19817 0.07664 0.24111 1.17439 0.81411 0.75550 0.50969 0.93033 0.83095 0.85990 0.11932 0.12375 0.12086 1.17439 0.81411 0.75538 0.51216 0.91576 0.84003 0.86563 -0.02411 0.20558 0.18039 1.17438 0.81408 0.75534 0.50781 0.92410 0.90842 0.79058 0.11463 0.01961 0.22913 1.17439 0.81412 0.75567 0.51114 0.92392 0.91278 0.78374 0.09639 0.06415 0.19033 1.17438 0.81415 0.75456 0.52004 0.93019 0.83721 0.85601 0.11894 0.15439 0.08761 1.17438 0.81415 0.75472 0.52247 0.90573 0.92302 0.79383 -0.00715 0.15452 0.21765 0.50564 0.22740 0.51096 0.26632 0.51238 0.26924 0.51694 0.25665 0.50424 0.22232 0.51068 0.25975 0.50900 0.25462 0.51083 0.27425 0.51555 0.26998 0.52086 0.26508 0.51051 0.24782 0.51395 0.26053 0.51601 0.28017 0.51113 0.25163 0.51132 0.24627 0.51071 0.25195 0.51279 0.27275 0.51091 0.25964 0.52030 0.23691 0.52064 0.24162 0.49714 0.16762 0.52102 0.28436 0.51386 0.20888 0.52019 0.25402 0.52032 0.25505 0.52009 0.25290 0.51983 0.25101 0.52019 0.25044 0.51983 0.24984 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 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 -0.265642 -0.446889 -0.056676 0.238092 -0.498441 -0.141266 -0.016696 0.094372 -0.463510 -0.659545 -0.731264 -0.742967 -0.228426 -0.733201 0.531068 0.372646 -0.439143 -0.406699 -0.337096 -0.428314 -0.238791 -0.239310 -0.238067 -0.226610 -0.247480 -0.253330 0.266960 0.222712 0.218383 0.226415 0.273443 0.229570 0.236381 0.214922 0.214469 0.214057 0.241676 0.225520 0.203822 0.237247 0.242405 0.237340 0.214464 0.229447 0.242784 0.237743 0.335238 0.194617 0.277261 0.225789 0.224634 0.227009 0.229160 0.229376 0.230338 0.00000 -9.94421 -9.93942 -9.90482 -9.90433 -9.90295 -9.90148 -9.90104 -9.90069 -9.90038 -9.89905 -9.89712 -9.89675 -9.89624 -9.89609 -9.89420 -9.89370 -9.89283 -9.89156 -9.88803 -9.88183 -9.87924 -0.96461 -0.91480 -0.82788 -0.77023 -0.76861 -0.75219 -0.71710 -0.69336 -0.68964 -0.66745 -0.66675 -0.66326 -0.63005 -0.62769 -0.61996 -0.58646 -0.56543 -0.54173 -0.53799 -0.53609 -0.52385 -0.51080 -0.50183 -0.47133 -0.46322 -0.44964 -0.44805 -0.43953 -0.41799 -0.40917 -0.40797 -0.40033 -0.39989 -0.39183 -0.38684 -0.38309 -0.37725 -0.37304 -0.36589 -0.36281 -0.36174 -0.35299 -0.35014 -0.34726 -0.33897 -0.33266 -0.33122 -0.32636 -0.32405 -0.31405 -0.31148 -0.31026 -0.30498 -0.29816 -0.29686 -0.29297 -0.29095 -0.28857 -0.28421 -0.27598 -0.26495 -0.26026 -0.22429 -0.21969 -0.21622 -0.21515 -0.20686 -0.20268 -0.19536 -0.03389 -0.03238 -0.03148 -0.02669 -0.01181 0.05361 0.05842 0.07465 0.08641 0.09547 0.09820 0.09914 0.10318 0.10559 0.10883 0.11603 0.11885 0.12413 0.12528 0.12617 0.13358 0.13419 0.13701 0.13958 0.14032 0.14405 0.14866 0.14957 0.15619 0.15961 0.16231 0.16586 0.16982 0.17336 0.17722 0.17817 0.18217 0.18961 0.19470 0.19681 0.19923 0.20380 0.20998 0.21212 0.21427 0.21807 0.21926 0.22270 0.22512 0.23623 0.23810 0.24618 0.25179 0.25403 0.26323 0.27028 0.27446 0.27828 0.28102 0.28504 0.28577 0.29247 0.29334 0.29999 0.30312 0.31112 0.31903 0.32693 0.32923 0.33422 0.33574 0.34560 0.34723 0.35237 0.35634 0.36081 0.36336 0.36504 0.36922 0.37316 0.37643 0.37893 0.38076 0.38673 0.38907 0.39431 0.39956 0.40585 0.40724 0.40895 0.41032 0.41600 0.41732 0.42200 0.42882 0.43442 0.43999 0.44350 0.44848 0.45208 0.46146 0.46528 0.47742 0.49007 0.49572 0.50095 0.50306 0.51508 0.52117 0.52586 0.52997 0.54151 0.54550 0.55729 0.56800 0.58478 0.59570 0.60424 0.61293 0.62363 0.62686 0.63064 0.63426 0.64405 0.65264 0.66200 0.67262 0.67356 0.69062 0.71130 0.72425 0.74202 0.75194 0.76630 0.77242 0.78122 0.80807 0.81487 0.82992 0.84346 0.84689 0.86436 0.89770 0.91016 0.91629 0.91866 0.92484 0.93594 0.93986 0.94683 0.95518 0.95866 0.96900 0.97853 0.99253 1.01110 1.02600 1.03470 1.04471 1.04757 1.05676 1.06316 1.06926 1.08482 1.09123 1.10210 1.10485 1.11505 1.12045 1.13963 1.14523 1.15389 1.16594 1.16744 1.17654 1.18224 1.19781 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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 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 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 1.13240 0.85925 0.94880 0.91421 1.01614 1.18253 1.21256 0.21442 0.38323 0.40933 1.13236 0.85945 0.94304 0.93277 1.31261 1.12104 0.99868 0.52053 0.36482 0.28010 1.15975 0.83026 0.87524 0.77835 0.95906 1.00649 0.96075 0.04431 0.23495 0.23635 1.17443 0.81399 0.73398 0.48997 0.77801 0.87086 0.88594 0.00209 0.00728 0.02622 1.17427 0.81416 0.72268 0.64184 0.90794 0.89082 0.87594 0.24127 0.11719 0.09307 1.17429 0.81393 0.72076 0.64174 0.83815 0.86366 0.93202 0.01438 -0.00790 0.13537 1.17447 0.81402 0.74503 0.53855 0.67402 0.93352 0.92560 0.01497 0.09399 0.08663 1.17458 0.81383 0.78731 0.37652 0.91562 0.78093 0.78440 -0.05631 0.15014 0.18068 1.17427 0.81406 0.72609 0.65190 0.92248 0.84201 0.90695 0.20179 0.03185 0.18537 1.17426 0.81407 0.71852 0.73116 0.88028 0.87551 0.91667 0.12272 0.16174 0.23437 1.17427 0.81425 0.72659 0.69297 0.91140 0.88618 0.90519 0.21884 0.17779 0.21067 1.17427 0.81423 0.72729 0.69320 0.91685 0.92737 0.85832 0.21510 0.25122 0.13761 1.17443 0.81390 0.73485 0.67073 0.92682 0.90246 0.71974 0.17644 0.11318 0.02785 1.17423 0.81429 0.72602 0.69607 0.91942 0.87059 0.92955 0.21109 0.14571 0.23280 1.17443 0.81396 0.75787 0.39428 0.89702 0.76611 0.90937 -0.14606 0.18247 -0.25694 1.17441 0.81390 0.75510 0.41490 0.90698 0.85832 0.81597 -0.22472 -0.03713 0.09609 1.17440 0.81405 0.75240 0.55103 0.90952 0.77628 0.92344 0.07475 0.24968 0.20507 1.17438 0.81404 0.75134 0.55308 0.92119 0.77439 0.91810 0.11201 0.22546 0.13265 1.17439 0.81404 0.75086 0.55974 0.93138 0.86225 0.81808 0.22777 0.11859 0.18490 1.17438 0.81402 0.75081 0.55083 0.91047 0.87595 0.82612 0.07926 0.17563 0.23590 1.17442 0.81415 0.75532 0.51976 0.91747 0.76610 0.91869 0.08097 0.22708 0.05600 1.17442 0.81414 0.75487 0.52669 0.90908 0.76730 0.92693 -0.00344 0.23765 0.13105 1.17442 0.81415 0.75530 0.51802 0.91230 0.87028 0.81997 -0.00042 0.14498 0.21189 1.17442 0.81414 0.75491 0.52605 0.93104 0.86053 0.81122 0.15660 0.05489 0.14321 1.17442 0.81418 0.75431 0.53364 0.92623 0.77295 0.90410 0.13600 0.23905 -0.00946 1.17442 0.81417 0.75496 0.53403 0.90952 0.87469 0.81728 0.02427 0.16029 0.18062 0.50897 0.20338 0.51066 0.26837 0.51129 0.27862 0.51771 0.26415 0.51172 0.24586 0.50975 0.25887 0.51383 0.27044 0.51031 0.24893 0.51044 0.28168 0.51271 0.26965 0.50893 0.26059 0.51075 0.26747 0.51091 0.29004 0.50942 0.26196 0.51534 0.24540 0.50841 0.25332 0.50847 0.28122 0.50875 0.26728 0.51653 0.25153 0.51594 0.25170 0.48938 0.17178 0.51523 0.24598 0.51283 0.21763 0.51647 0.26170 0.51659 0.26206 0.51640 0.26103 0.51627 0.26047 0.51627 0.25889 0.51615 0.25795 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 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 -0.272874 -0.465403 -0.085499 0.217224 -0.479176 -0.126391 -0.000794 0.092311 -0.456768 -0.629296 -0.718160 -0.715451 -0.260417 -0.719763 0.507479 0.426193 -0.430618 -0.376650 -0.442001 -0.393366 -0.229947 -0.238689 -0.220879 -0.227016 -0.245407 -0.244245 0.287649 0.220963 0.210091 0.218134 0.242418 0.231378 0.215732 0.240763 0.207881 0.217635 0.230484 0.221778 0.199046 0.228629 0.239260 0.238269 0.210310 0.223970 0.231940 0.232362 0.338841 0.238783 0.269539 0.221824 0.221348 0.222563 0.223266 0.224839 0.225907 0.00000 1.21757658e+00 -1.95940349e-01 3.55964873e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0948 -0.4980 0.0905 3.1359 -132.4675 -153.4464 -151.6978 3.9891 1.8489 1.6127 13.4031 -7.5759 -5.8272 3.9891 1.8489 1.6127 -1.3896 -54.0922 27.6006 -10.3368 19.0239 12.8699 -15.9036 4.1578 -6.8660 -3.3872 -7187.7506 -6651.3966 -1259.2677 -169.9342 60.9425 -37.2375 -354.3278 15.1933 -576.2532 -2254.8863 -1494.5699 -1202.3443 -132.1192 12.6374 -104.1554 0 -1097.5735915 8.599E-9 1.58E-5 9.9648415,-5.6324601,-4.3323813,2.9657667,1.3746286,1.1989836 C01 [X(C23H29N1O2)] 1.2175766 -0.1959403 0.0355965 @ 0.000016047 0.000080738 0.000038188 -0.000019827 0.000014686 0.000017924 0.000020482 0.000038223 0.000045376 -0.000002310 0.000009181 -0.000014711 -0.000019660 -0.000019015 -0.000019825 -0.000023118 0.000024043 0.000003910 0.000006811 -0.000016945 0.000016558 -0.000008935 -0.000075327 -0.000055775 -0.000023030 -0.000034145 0.000001039 0.000012754 -0.000060978 0.000003405 -0.000007517 0.000019728 0.000016898 0.000002060 0.000002797 0.000012548 -0.000000687 0.000027961 -0.000024460 0.000008046 -0.000020599 -0.000010212 -0.000019825 0.000024664 0.000020495 0.000010361 -0.000014283 -0.000008289 0.000012105 -0.000000844 -0.000009142 0.000014871 -0.000009385 -0.000002876 0.000002825 -0.000009709 -0.000011160 0.000015599 0.000025846 0.000012673 -0.000006908 -0.000001781 0.000000331 -0.000009411 0.000000039 0.000002840 0.000013949 0.000005797 -0.000001134 -0.000001697 -0.000019860 -0.000015156 -0.000004208 -0.000000663 0.000005669 -0.000013844 0.000002064 0.000008772 0.000010804 -0.000012833 -0.000011327 0.000009302 0.000013737 0.000002754 0.000004121 0.000001764 -0.000006490 -0.000006256 -0.000005010 -0.000004044 0.000004030 -0.000011750 0.000009584 0.000001419 0.000004550 -0.000001754 0.000001962 -0.000002533 -0.000000667 0.000003512 0.000019315 -0.000004615 0.000004328 0.000004267 -0.000003329 0.000000445 0.000002394 -0.000007640 0.000000838 -0.000003856 -0.000006517 -0.000002827 0.000003331 -0.000005817 -0.000002775 0.000002385 -0.000003585 -0.000000903 0.000000046 -0.000007378 0.000001042 -0.000010006 -0.000002042 -0.000004063 0.000006605 0.000000449 -0.000000894 0.000012884 0.000002127 -0.000003500 0.000003868 -0.000001389 -0.000003491 -0.000002327 0.000002939 -0.000004341 -0.000002649 0.000002574 0.000012460 0.000000623 0.000003551 -0.000003565 0.000002866 0.000004253 0.000002431 -0.000004359 0.000001010 -0.000001861 -0.000002324 0.000000568 -0.000001078 -0.000003126 0.000003565 -0.000000367 -0.000002425 -0.000002333 0.000001531 -0.000000073 0.000000705 -0.000002085 -0.000003956 0.000003608 0.000004847 -0.000003646 -0.000002646 322.25159999999977 AuxInfo=1/0/N:14,11,12,25,26,21,22,23,24,17,18,19,20,10,9,5,7,15,16,6,13,8,4,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,22.3,24.2/rA:55OON2CCCCC3CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s1s5;s1s3s6;s6;s6;s4;s4;s2s9;s7;s10;s13;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s6;s5;s5;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s17;s18;s2;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000293654 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C23H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.25159999999977 0 1 AuxInfo=1/0/N:14,11,12,25,26,21,22,23,24,17,18,19,20,10,9,5,7,15,16,6,13,8,4,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,22.3,24.2/rA:55OON2CCCCC3CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s1s5;s1s3s6;s6;s6;s4;s4;s2s9;s7;s10;s13;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s6;s5;s5;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s17;s18;s2;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15123.inp" -scrdir="/scratch/" chk=000293654-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 000293654 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000318 0.000065 0.080886 0.023340 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.832397e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2295.4994169512 318 740 318 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C23H29NO2 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 0 322.25159999999977 AuxInfo=1/0/N:14,11,12,25,26,21,22,23,24,17,18,19,20,10,9,5,7,15,16,6,13,8,4,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,22.3,24.2/rA:55OON2CCCCC3CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s1s5;s1s3s6;s6;s6;s4;s4;s2s9;s7;s10;s13;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s6;s5;s5;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s17;s18;s2;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1865626 0.1565839 0.0957571 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= 23005 NPrTT= 116073 LenC2= 19511 LenP2D= 58860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.03D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 301 302 303 304 304 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1097.08225911311 -1097.21579552198 -0.133536408871 -1097.49828577210 -0.282490250125 -1096.81242104821 0.685864723895 -1097.49086890393 -0.678447855721 -1097.57315272275 -0.082283818825 -1097.57337909829 -0.000226375537 -1097.57353131510 -0.000152216808 -1097.57353911316 -0.000007798064 -1097.57345661882 0.000082494344 -1097.57347115487 -0.000014536051 -1097.57346705159 0.000004103286 -1097.57347155884 -0.000004507258 -1097.57347175632 -0.000000197481 -1097.57347175912 -0.000000002795 -1097.57347175942 -0.000000000303 -1097.57347175947 -0.000000000052 -1097.57347176 17 1.091836728128e+03 -7.145139305430e+03 2.660229688592e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326380 IEndB= 326380 NGot= 402653184 MDV= 402444887 LenX= 402444887 LenY= 402343322 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652312 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= 720000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 4.11D+02 5.95D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 1.24D+02 1.96D+00. 165 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 3.58D-01 5.65D-02. 165 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 8.02D-05 5.61D-04. 91 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 2.23D-08 1.19D-05. 3 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 2.11D-12 8.51D-08. 2 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 8.67D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 756 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.635 18.489 268.537 8.289 -34.355 198.844 490.212 47.329 449.696 18.703 -99.687 383.068 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12633.700S 2018-04-23T17:48:44.000+02:00 -18.78483 -18.74865 -13.97675 -9.97807 -9.96238 -9.94418 -9.93942 -9.90482 -9.90431 -9.90291 -9.90148 -9.90104 -9.90069 -9.90038 -9.89907 -9.89711 -9.89673 -9.89625 -9.89609 -9.89419 -9.89369 -9.89281 -9.89155 -9.88802 -9.88182 -9.87925 -0.96462 -0.91480 -0.82788 -0.77023 -0.76860 -0.75217 -0.71710 -0.69336 -0.68964 -0.66746 -0.66675 -0.66325 -0.63004 -0.62769 -0.61996 -0.58645 -0.56543 -0.54174 -0.53799 -0.53609 -0.52385 -0.51080 -0.50182 -0.47133 -0.46322 -0.44963 -0.44803 -0.43953 -0.41798 -0.40917 -0.40796 -0.40032 -0.39988 -0.39182 -0.38684 -0.38309 -0.37725 -0.37304 -0.36589 -0.36281 -0.36174 -0.35299 -0.35014 -0.34726 -0.33897 -0.33266 -0.33122 -0.32636 -0.32405 -0.31405 -0.31148 -0.31026 -0.30498 -0.29816 -0.29686 -0.29296 -0.29095 -0.28857 -0.28421 -0.27598 -0.26495 -0.26025 -0.22429 -0.21969 -0.21621 -0.21514 -0.20686 -0.20268 -0.19536 -0.03389 -0.03238 -0.03147 -0.02669 -0.01181 0.05361 0.05842 0.07465 0.08642 0.09547 0.09822 0.09914 0.10318 0.10559 0.10885 0.11603 0.11887 0.12413 0.12527 0.12616 0.13358 0.13420 0.13701 0.13959 0.14032 0.14405 0.14866 0.14958 0.15620 0.15962 0.16231 0.16585 0.16981 0.17337 0.17723 0.17818 0.18218 0.18962 0.19471 0.19682 0.19924 0.20381 0.20997 0.21212 0.21426 0.21807 0.21926 0.22270 0.22513 0.23622 0.23811 0.24618 0.25179 0.25403 0.26323 0.27030 0.27446 0.27828 0.28103 0.28506 0.28579 0.29250 0.29335 0.30001 0.30315 0.31112 0.31903 0.32694 0.32921 0.33420 0.33574 0.34558 0.34725 0.35236 0.35636 0.36081 0.36336 0.36503 0.36924 0.37315 0.37643 0.37893 0.38076 0.38674 0.38906 0.39437 0.39953 0.40588 0.40720 0.40893 0.41032 0.41602 0.41735 0.42203 0.42884 0.43442 0.44001 0.44349 0.44846 0.45208 0.46145 0.46530 0.47742 0.49009 0.49574 0.50097 0.50311 0.51512 0.52118 0.52586 0.52999 0.54151 0.54552 0.55731 0.56805 0.58477 0.59570 0.60426 0.61294 0.62364 0.62687 0.63065 0.63429 0.64403 0.65266 0.66198 0.67261 0.67356 0.69064 0.71130 0.72425 0.74201 0.75192 0.76631 0.77243 0.78123 0.80808 0.81491 0.82994 0.84348 0.84691 0.86436 0.89771 0.91016 0.91629 0.91867 0.92484 0.93596 0.93989 0.94684 0.95520 0.95867 0.96900 0.97855 0.99255 1.01110 1.02602 1.03473 1.04470 1.04757 1.05675 1.06314 1.06927 1.08482 1.09123 1.10210 1.10488 1.11506 1.12046 1.13963 1.14523 1.15389 1.16594 1.16745 1.17654 1.18225 1.19782 1.23432 1.23811 1.24336 1.27267 1.27489 1.29652 1.30070 1.33103 1.34162 1.34545 1.36185 1.39130 1.41601 1.46665 1.49611 1.50390 1.55243 1.59259 1.72620 1.84428 22.31220 22.35396 22.46550 22.50728 22.54189 22.56083 22.56304 22.56475 22.56573 22.61831 22.63077 22.64523 22.64863 22.64990 22.66140 22.67554 22.68529 22.69400 22.70126 22.71590 22.73836 22.78595 22.78789 31.60226 41.53188 41.58393 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 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 -0.272853 -0.465372 -0.085403 0.217778 -0.479193 -0.126445 -0.000560 0.091941 -0.456958 -0.628959 -0.718386 -0.715401 -0.260379 -0.719804 0.507480 0.426138 -0.430713 -0.376508 -0.442051 -0.393363 -0.229964 -0.238704 -0.220897 -0.226946 -0.245438 -0.244207 0.287706 0.220921 0.209940 0.218068 0.242415 0.231457 0.215663 0.240687 0.207873 0.217637 0.230498 0.221752 0.199009 0.228624 0.239270 0.238275 0.210301 0.223946 0.231933 0.232325 0.338834 0.238771 0.269541 0.221813 0.221349 0.222571 0.223238 0.224840 0.225908 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 -0.272853 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