Gaussian 09 GINC-KIMIK2030 CBGUSER 000275174 EM64L-G09RevD.01 26-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 264.23539999999986 0 1 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,5,6,11,12,13,14,7,8,9,10,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:50C3C3C3C3CCC3C3C3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s2;s3;s4;s7;s8s11;s9;s10s13;s7;s8;s9;s10;s11;s12;s13;s14;s5;s5;s6;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18239.inp" -scrdir="/scratch/" chk=000275174.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275174 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 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 2 5 7 6 8 4 5 9 6 10 23 24 25 26 11 15 12 16 13 17 14 18 12 19 20 14 21 22 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.4091 1.5067 1.4031 1.5067 1.4031 1.4091 1.5067 1.4031 1.5067 1.4031 1.118 1.1138 1.1138 1.1179 1.4142 1.4988 1.4142 1.4988 1.4142 1.4988 1.4142 1.4988 1.4063 1.4994 1.4994 1.4063 1.4994 1.4994 1.0987 1.0983 1.1009 1.0987 1.1009 1.0983 1.0987 1.1009 1.0983 1.0983 1.1009 1.0987 1.0987 1.1013 1.0982 1.1013 1.0987 1.0982 1.0982 1.1013 1.0987 1.0982 1.0987 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 6 4 4 5 3 3 6 1 1 1 3 3 23 2 2 2 4 4 25 1 1 11 2 2 12 3 3 13 4 4 14 7 7 12 8 8 11 9 9 14 10 10 13 7 7 7 27 27 28 8 8 8 30 30 31 9 9 9 33 33 34 10 10 10 36 36 37 11 11 11 39 39 40 12 12 12 42 42 43 13 13 13 45 45 46 14 14 14 48 48 49 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 5 7 7 6 8 8 5 9 9 6 10 10 3 23 24 23 24 24 4 25 26 25 26 26 11 15 15 12 16 16 13 17 17 14 18 18 12 19 19 11 20 20 14 21 21 13 22 22 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 117.8384 120.2844 121.8698 117.8383 120.2843 121.8701 117.8386 120.2843 121.8697 117.8383 120.2844 121.8699 112.8156 110.3643 108.769 110.3639 108.7691 105.4682 112.8148 108.7677 110.3653 108.7674 110.365 105.4701 119.6197 120.967 119.4122 119.6195 120.9685 119.4109 119.6199 120.9669 119.412 119.62 120.9678 119.4111 120.0895 118.7359 121.1745 120.0901 118.7347 121.1752 120.0893 118.7334 121.1773 120.0895 118.7344 121.1761 111.4068 110.9598 112.47 107.7326 106.6486 107.3668 111.4038 112.4722 110.961 106.6512 107.7314 107.365 111.408 112.47 110.9583 106.6487 107.7314 107.3682 110.9616 112.4716 111.4035 107.3649 107.7318 106.6511 111.0025 112.6161 111.2028 106.9811 107.8124 106.971 112.6158 111.0068 111.1976 106.981 106.9738 107.811 111.1949 112.6182 111.0084 106.9744 107.8111 106.9789 111.2004 111.004 112.6164 107.8108 106.9729 106.9813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 2 2 2 7 7 7 2 2 5 5 1 1 1 8 8 8 1 1 6 6 5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 3 10 10 10 3 3 6 6 1 1 15 15 1 1 1 11 11 11 2 2 16 16 2 2 2 12 12 12 3 3 17 17 3 3 3 13 13 13 4 4 18 18 4 4 4 14 14 14 7 7 19 19 7 7 7 12 12 12 8 8 8 11 11 11 9 9 21 21 9 9 9 14 14 14 10 10 10 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 2 2 2 2 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 4 4 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 10 10 10 10 11 11 11 11 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 12 12 12 12 19 19 19 19 19 19 20 20 20 20 20 20 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 6 8 6 8 3 23 24 3 23 24 11 15 11 15 4 25 26 4 25 26 12 16 12 16 6 10 6 10 1 23 24 1 23 24 13 17 13 17 2 25 26 2 25 26 14 18 14 18 12 19 12 19 27 28 29 27 28 29 11 20 11 20 30 31 32 30 31 32 14 21 14 21 33 34 35 33 34 35 13 22 13 22 36 37 38 36 37 38 8 20 8 20 39 40 41 39 40 41 42 43 44 42 43 44 10 22 10 22 45 46 47 45 46 47 48 49 50 48 49 50 0.0003 179.0285 -179.0286 -0.0004 37.3365 161.3121 -83.436 -143.6509 -19.6753 95.5766 0.9109 -179.4794 -178.078 1.5317 -37.3381 83.4307 -161.3152 143.6501 -95.5811 19.673 -0.9092 179.4813 178.0789 -1.5306 -0.0029 -179.0308 179.0257 -0.0021 -37.3352 -161.311 83.4372 143.6525 19.6766 -95.5752 -0.9074 179.4872 178.0812 -1.5242 37.3395 -83.4295 161.3168 -143.649 95.582 -19.6717 0.9098 -179.4794 -178.078 1.5328 -0.91 179.0767 179.4743 -0.5391 129.9579 -110.0093 10.2777 -50.4316 69.6012 -170.1118 0.9066 -179.074 -179.4778 0.5416 -129.9254 -10.2425 110.0446 50.4644 170.1472 -69.5657 0.9074 -179.0699 -179.481 0.5418 -129.9765 -10.2954 109.9924 50.4172 170.0984 -69.6139 -0.9062 179.0787 179.4769 -0.5381 -110.0454 10.2415 129.9238 69.5661 -170.1469 -50.4647 0.0021 179.9822 -179.9842 -0.0041 62.7934 -177.2837 -57.2327 -117.2201 2.7028 122.7538 177.3852 -62.6892 57.3345 -2.5952 117.3305 -122.6459 -0.0015 -179.986 179.9752 -0.0094 57.3605 177.4117 -62.6626 -122.6165 -2.5653 117.3604 -57.2972 62.7264 -177.3491 122.6876 -117.2888 2.6357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 300 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 15732 LenP2D= 49253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.23D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 71 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00080 0.00143 0.00225 0.00248 0.00285 0.00306 0.00773 0.00789 0.00902 0.01238 0.01273 0.01370 0.01448 0.01450 0.01458 0.01535 0.01562 0.01573 0.01614 0.01680 0.01846 0.01955 0.01983 0.02108 0.02184 0.02763 0.03934 0.05383 0.06280 0.06728 0.06829 0.06906 0.06952 0.06967 0.07026 0.07039 0.07050 0.07069 0.07142 0.07146 0.07156 0.07190 0.07228 0.07288 0.07321 0.07490 0.09878 0.09946 0.10630 0.10858 0.14512 0.14830 0.15300 0.15624 0.15713 0.15852 0.15915 0.15982 0.15991 0.16001 0.16004 0.16007 0.16013 0.16026 0.16050 0.16070 0.16097 0.16128 0.16186 0.16213 0.16296 0.16407 0.16567 0.16696 0.20249 0.22038 0.22717 0.24787 0.24907 0.24957 0.24983 0.25000 0.25023 0.25046 0.25346 0.26940 0.28807 0.29255 0.30035 0.30540 0.30918 0.31478 0.31806 0.31974 0.32072 0.32179 0.32298 0.32375 0.32378 0.32468 0.32504 0.32614 0.32862 0.32976 0.33161 0.33225 0.33295 0.33401 0.33510 0.33528 0.33586 0.33647 0.33662 0.33734 0.33789 0.33809 0.33827 0.33834 0.33857 0.33872 0.33880 0.33915 0.33940 0.33985 0.34160 0.34376 0.34720 0.35205 0.36569 0.38491 0.39261 0.40774 0.41208 0.43140 0.43645 0.44950 0.45740 0.49481 0.52757 0.54923 0.58550 0.61718 0.70204 RFO step: Lambda=-7.55588664D-08. 1 2 3 0.00143524 0.00000196 0.00000000 0.00000188 0.00000005 0.00000005 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 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 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 2.68086 2.88525 2.68046 2.89104 2.69014 2.68082 2.88518 2.68040 2.89099 2.68986 2.07672 2.10752 2.10612 2.07273 2.69614 2.88055 2.70474 2.88373 2.69633 2.88060 2.70486 2.88369 2.69833 2.88344 2.88483 2.69829 2.88354 2.88485 2.09425 2.07901 2.08988 2.09155 2.07814 2.09105 2.09411 2.09010 2.07889 2.09088 2.07820 2.09173 2.09066 2.07811 2.09313 2.09150 2.09199 2.07756 2.09307 2.07808 2.09069 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2.88055 2.70486 2.88370 2.69832 2.88348 2.88485 2.69824 2.88353 2.88485 2.09424 2.07901 2.08992 2.09155 2.07817 2.09106 2.09413 2.09007 2.07895 2.09089 2.07819 2.09171 2.09056 2.07812 2.09319 2.09145 2.09206 2.07756 2.09310 2.07809 2.09066 2.07755 2.09197 2.09151 2.03494 2.11327 2.13497 2.01460 2.09954 2.16898 2.03490 2.11321 2.13507 2.01465 2.09960 2.16888 1.95042 1.93635 1.89382 1.93632 1.89364 1.84948 1.95765 1.88741 1.93982 1.88762 1.93978 1.84659 2.07862 2.09083 2.11373 2.07603 2.12319 2.08394 2.07864 2.09075 2.11379 2.07606 2.12298 2.08412 2.09573 2.08614 2.10132 2.10288 2.09607 2.08423 2.09573 2.08601 2.10144 2.10282 2.09585 2.08451 1.94577 1.96080 1.94407 1.87124 1.86568 1.87132 1.94924 1.96468 1.94434 1.86915 1.86807 1.86283 1.94561 1.94401 1.96095 1.86559 1.87121 1.87152 1.94414 1.96455 1.94960 1.86258 1.86808 1.86935 1.94497 1.96122 1.94670 1.87096 1.86563 1.86924 1.94755 1.94530 1.96060 1.86649 1.87053 1.86822 1.94650 1.96127 1.94506 1.86919 1.86562 1.87109 1.96052 1.94499 1.94801 1.86800 1.87067 1.86650 0.00881 3.13880 -3.13240 -0.00240 0.75077 2.92174 -1.33645 -2.39121 -0.22025 1.80475 -0.01737 3.12257 3.12464 -0.01861 -0.77473 1.30526 -2.95826 2.37898 -1.82422 0.19545 0.01920 -3.11458 -3.13507 0.01434 -0.00672 -3.13739 3.13363 0.00296 -0.75193 -2.92291 1.33540 2.39093 0.21994 -1.80493 0.01731 -3.12292 -3.12560 0.01736 0.77359 -1.30627 2.95715 -2.37940 1.82392 -0.19585 -0.02055 3.11255 3.13297 -0.01711 0.02008 -3.12415 -3.11984 0.01912 1.16572 -3.01652 -0.91667 -1.97755 0.12338 2.22323 -0.01634 3.12731 3.11762 -0.02192 -2.07986 0.02356 2.11538 1.06958 -3.11018 -1.01837 -0.01970 3.12497 3.12051 -0.01801 -1.15729 0.92484 3.02501 1.98570 -2.21536 -0.11519 0.01801 -3.12501 -3.11528 0.02489 -2.12561 -0.03435 2.06951 1.00745 3.09871 -1.08062 -0.00332 3.13623 3.14093 -0.00270 0.96098 3.06129 -1.12258 -2.18325 -0.08295 2.01637 2.12161 -2.07612 0.02046 -1.01795 1.06750 -3.11910 0.00211 -3.13806 3.14060 0.00043 1.11560 -3.06845 -0.96788 -2.02290 0.07624 2.17680 -0.01238 2.08365 -2.11397 3.12779 -1.05936 1.02620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000013 0.008090 0.001435 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.762278e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 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 2 5 7 6 8 4 5 9 6 10 23 24 25 26 11 15 12 16 13 17 14 18 12 19 20 14 21 22 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.4186 1.5268 1.4184 1.5299 1.4236 1.4186 1.5268 1.4184 1.5298 1.4234 1.099 1.1153 1.1145 1.0968 1.4267 1.5243 1.4313 1.526 1.4268 1.5243 1.4313 1.526 1.4279 1.5259 1.5266 1.4279 1.5259 1.5266 1.1082 1.1002 1.1059 1.1068 1.0997 1.1065 1.1082 1.106 1.1001 1.1064 1.0997 1.1069 1.1063 1.0997 1.1076 1.1068 1.107 1.0994 1.1076 1.0997 1.1063 1.0994 1.107 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 2 5 1 1 6 4 4 5 3 3 6 1 1 1 3 3 23 2 2 2 4 4 25 1 1 11 2 2 12 3 3 13 4 4 14 7 7 12 8 8 11 9 9 14 10 10 13 7 7 7 27 27 28 8 8 8 30 30 31 9 9 9 33 33 34 10 10 10 36 36 37 11 11 11 39 39 40 12 12 12 42 42 43 13 13 13 45 45 46 14 14 14 48 48 49 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 5 7 7 6 8 8 5 9 9 6 10 10 3 23 24 23 24 24 4 25 26 25 26 26 11 15 15 12 16 16 13 17 17 14 18 18 12 19 19 11 20 20 14 21 21 13 22 22 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 116.5871 121.0825 122.3304 115.4235 120.2944 124.2786 116.5845 121.0802 122.3353 115.4285 120.2989 124.2694 111.747 110.9535 108.505 110.946 108.494 105.9661 112.1578 108.139 111.152 108.1511 111.1422 105.8025 119.095 119.7999 121.1051 118.9471 121.6548 119.3966 119.095 119.7844 121.1206 118.9492 121.6358 119.4132 120.0761 119.5249 120.3989 120.4884 120.0936 119.4179 120.0745 119.5226 120.4027 120.4845 120.0784 119.437 111.4796 112.3451 111.395 107.2092 106.8947 107.2221 111.6831 112.571 111.4005 107.0933 107.0308 106.7334 111.4695 111.3822 112.36 106.8864 107.2141 107.2338 111.39 112.5594 111.7044 106.7219 107.0334 107.1031 111.4364 112.3773 111.5376 107.2004 106.8871 107.0971 111.5867 111.4588 112.3318 106.9434 107.1669 107.0473 111.5239 112.3762 111.4483 107.092 106.8922 107.2036 112.3315 111.4389 111.6164 107.0298 107.1783 106.9391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 7 2 2 2 7 7 7 2 2 5 5 1 1 1 8 8 8 1 1 6 6 5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 3 10 10 10 3 3 6 6 1 1 15 15 1 1 1 11 11 11 2 2 16 16 2 2 2 12 12 12 3 3 17 17 3 3 3 13 13 13 4 4 18 18 4 4 4 14 14 14 7 7 19 19 7 7 7 12 12 12 8 8 8 11 11 11 9 9 21 21 9 9 9 14 14 14 10 10 10 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 2 2 2 2 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 4 4 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 10 10 10 10 11 11 11 11 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 12 12 12 12 19 19 19 19 19 19 20 20 20 20 20 20 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 6 8 6 8 3 23 24 3 23 24 11 15 11 15 4 25 26 4 25 26 12 16 12 16 6 10 6 10 1 23 24 1 23 24 13 17 13 17 2 25 26 2 25 26 14 18 14 18 12 19 12 19 27 28 29 27 28 29 11 20 11 20 30 31 32 30 31 32 14 21 14 21 33 34 35 33 34 35 13 22 13 22 36 37 38 36 37 38 8 20 8 20 39 40 41 39 40 41 42 43 44 42 43 44 10 22 10 22 45 46 47 45 46 47 48 49 50 48 49 0.5217 179.864 -179.46 -0.1178 43.0261 167.4205 -76.554 -136.9923 -12.5979 103.4276 -0.9909 178.944 179.0284 -1.0367 -44.4186 74.7491 -169.5281 136.2687 -104.5636 11.1592 1.0789 -178.4766 -179.64 0.8045 -0.3727 -179.7491 179.539 0.1626 -43.1087 -167.5073 76.4779 136.9808 12.5822 -103.4326 0.9769 -178.9406 -179.1166 0.966 44.338 -74.8225 169.4529 -136.3135 104.526 -11.1986 -1.1598 178.3448 179.5217 -0.9737 1.1238 -179.013 -178.8102 1.053 66.7429 -172.8924 -52.5707 -113.3236 7.0412 127.3628 -0.9377 179.1809 178.6281 -1.2533 -119.0919 1.4269 121.281 61.3545 -178.1267 -58.2726 -1.103 179.0775 178.8132 -1.0062 -66.1276 53.1601 173.498 113.9567 -126.7556 -6.4177 1.0255 -179.0608 -178.4903 1.4234 -121.8512 -2.0273 118.5111 57.6511 177.475 -61.9865 -0.1644 179.7178 179.9736 -0.1442 55.271 175.6162 -64.0998 -124.8663 -4.521 115.763 121.4659 -119.0437 1.0891 -58.4168 61.0737 -178.7936 0.1059 -179.8083 179.9238 0.0095 63.8023 -175.9307 -55.5737 -116.0165 4.2505 124.6075 -0.5625 119.5337 -120.9748 179.352 -60.5518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.23539999999986 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,5,6,11,12,13,14,7,8,9,10,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:50C3C3C3C3CCC3C3C3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s2;s3;s4;s7;s8s11;s9;s10s13;s7;s8;s9;s10;s11;s12;s13;s14;s5;s5;s6;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.409103 0.000000 2.510218 2.878673 0.000000 2.878668 2.510211 1.409100 0.000000 1.506740 2.497754 1.506739 2.497753 0.000000 2.497757 1.506746 2.497750 1.506740 2.816336 0.000000 1.403130 2.438950 3.746205 4.244252 2.543923 3.798118 0.000000 2.438947 1.403129 4.244260 3.746197 3.798111 2.543931 2.824276 0.000000 3.746209 4.244264 1.403129 2.438945 2.543919 3.798108 4.806473 5.574831 0.000000 4.244242 3.746186 2.438941 1.403123 3.798106 2.543918 5.574799 4.806443 2.824270 0.000000 2.435159 2.812759 4.883314 5.082150 3.832655 4.318552 1.414156 2.443683 6.025466 6.346456 0.000000 2.812751 2.435157 5.082153 4.883297 4.318539 3.832661 2.443675 1.414156 6.346484 6.025420 1.406283 0.000000 4.883310 5.082158 2.435162 2.812759 3.832656 4.318546 6.025448 6.346481 1.414157 2.443684 7.137519 7.274730 0.000000 5.082145 4.883296 2.812757 2.435156 4.318544 3.832652 6.346460 6.025432 2.443684 1.414155 7.274716 7.137487 1.406294 0.000000 2.525761 3.818735 4.302452 5.168585 2.970090 5.021665 1.498825 4.323001 5.047345 6.474349 2.515573 3.809847 6.389282 7.000685 0.000000 3.818747 2.525780 5.168628 4.302487 5.021681 2.970131 4.323003 1.498826 6.474418 5.047367 3.809843 2.515559 7.000752 6.389318 5.821622 0.000000 4.302489 5.168624 2.525758 3.818729 2.970080 5.021653 5.047402 6.474423 1.498823 4.322995 6.389367 7.000768 2.515571 3.809854 4.832963 7.566329 0.000000 5.168584 4.302444 3.818730 2.525762 5.021662 2.970100 6.474355 5.047325 4.322991 1.498820 7.000687 6.389265 3.809843 2.515554 7.566234 4.832936 5.821610 0.000000 3.797883 4.311951 6.202922 6.530321 5.050503 5.817226 2.507376 3.826601 7.234745 7.790817 1.499411 2.531576 8.404652 8.648608 2.871130 5.046496 7.385959 8.471987 0.000000 4.311948 3.797876 6.530333 6.202909 5.817217 5.050500 3.826607 2.507366 7.790865 7.234703 2.531589 1.499417 8.648642 8.404632 5.046524 2.871078 8.472100 7.385842 2.958630 0.000000 6.202921 6.530346 3.797869 4.311956 5.050472 5.817223 7.234737 7.790879 2.507351 3.826632 8.404683 8.648663 1.499418 2.531626 7.385859 8.472101 2.871073 5.046543 9.581788 10.028195 0.000000 6.530310 6.202888 4.311959 3.797876 5.817229 5.050487 7.790814 7.234682 3.826627 2.507364 8.648592 8.404594 2.531615 1.499422 8.471988 7.385862 5.046548 2.871070 10.028087 9.581700 2.958730 0.000000 2.166221 3.412805 2.166214 3.412797 1.117978 3.892312 2.667997 4.588858 2.667988 4.588841 4.070984 4.849089 4.070971 4.849082 2.506013 5.917207 2.506023 5.917176 5.046604 6.330142 5.046559 6.330137 0.000000 2.142578 2.954717 2.142580 2.954729 1.113766 3.084538 3.093076 4.226623 3.093064 4.226640 4.324269 4.778151 4.324283 4.778179 3.431070 5.373576 3.430990 5.373588 5.503739 6.243630 5.503682 6.243687 1.776099 0.000000 2.954668 2.142574 2.954647 2.142564 3.084460 1.113775 4.226585 3.093104 4.226548 3.093094 4.778139 4.324288 4.778117 4.324273 5.373505 3.431159 5.373432 3.431153 6.243625 5.503751 6.243569 5.503756 4.201631 2.937736 0.000000 3.412790 2.166209 3.412783 2.166199 3.892287 1.117939 4.588852 2.668007 4.588844 2.667984 4.849101 4.070993 4.849091 4.070972 5.917179 2.506079 5.917181 2.506024 6.330144 5.046611 6.330159 5.046571 4.935550 4.201670 1.776098 0.000000 3.308857 4.499163 4.998704 5.854984 3.828026 5.764492 2.157714 4.825312 5.615714 7.082624 2.772901 4.118770 6.899692 7.541934 1.098707 6.293210 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4.058167 5.088872 10.254252 10.525681 1.099671 2.445365 6.126478 6.553254 6.884929 6.801445 7.574667 9.265981 8.362464 9.134826 8.452988 9.969296 4.707335 4.880731 3.554650 5.140514 6.106326 5.167628 10.030368 11.000885 10.843675 11.399395 10.675546 10.718241 1.775394 0.000000 6.318446 6.804802 4.186395 4.880406 5.308579 6.366269 7.094393 7.961188 2.844618 4.550832 8.196769 8.583379 2.187916 3.325086 7.072471 8.810803 2.875984 5.834447 9.214198 9.924100 1.106344 3.756626 5.120761 5.980494 6.877358 6.954423 6.247844 8.004044 7.207642 9.006199 8.516316 9.828639 3.268941 3.851398 2.256255 6.153152 6.711914 5.953821 8.857056 10.028373 9.762545 10.740662 9.989547 10.287695 1.778460 1.775653 0.000000 6.886734 6.351563 4.889351 4.089392 6.376708 5.175499 8.131998 7.208029 4.665760 2.670934 8.811952 8.401542 3.480119 2.194208 8.956104 7.191530 6.030766 2.433659 10.209545 9.478191 4.043120 1.099383 7.021373 6.762958 5.710520 4.972649 8.601687 9.967679 9.156850 7.283807 6.419671 8.156876 6.647579 6.698670 6.119638 2.206289 3.510895 2.245666 10.284137 10.712057 10.914602 10.429912 9.762800 9.308303 4.732286 3.523529 4.830661 0.000000 6.982761 6.742689 4.867718 4.505406 6.371092 5.841053 8.070345 7.656523 4.226166 3.296827 8.838272 8.652732 2.877617 2.188903 8.672334 7.907456 5.337460 3.707665 10.107561 9.780442 2.918238 1.106990 6.768917 6.952889 6.494053 5.872463 8.114783 9.651774 8.941693 7.921701 7.323223 8.955857 5.840911 6.198164 5.211992 3.806321 4.783930 3.409848 9.991083 10.674762 10.842772 10.755694 9.910392 9.771397 3.805159 2.219316 3.463438 1.773955 0.000000 7.243365 7.018498 4.876036 4.521740 6.383193 5.862651 8.480266 8.100348 4.219824 3.306997 9.390312 9.221212 2.869442 2.190974 9.041674 8.344118 5.317842 3.707904 10.752089 10.456185 2.898453 1.106790 6.834071 6.698918 6.229642 5.954083 8.577767 10.096659 9.100625 8.565074 7.619476 9.304870 6.102494 5.938654 5.143146 3.367185 4.773083 3.847909 10.742081 11.398049 11.360060 11.350302 10.752476 10.431929 3.323144 2.253729 3.855639 1.775492 1.778862 0.000000 0.4861405 0.1786741 0.1400794 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= 268 268 268 268 268 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 15710 LenP2D= 49054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.61D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 268 268 268 268 268 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -853.462988430425 -853.649800187756 -0.186811757331 -853.960321609781 -0.310521422025 -853.960143266113 0.000178343668 -853.960820955107 -0.000677688994 -853.961291421043 -0.000470465936 -853.961296560802 -0.000005139759 -853.961663969499 -0.000367408697 -853.961664501160 -0.000000531661 -853.961664446001 0.000000055159 -853.961664595873 -0.000000149872 -853.961664609240 -0.000000013367 -853.961664610025 -0.000000000784 -853.961664610091 -0.000000000066 -853.961664610086 0.000000000005 -853.961664610 15 8.504074504737e+02 -5.578986332906e+03 2.075877066993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.22494483e-05 1.11325945e-03 -4.31095990e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 -0.002439033 0.000303398 -0.001277878 -0.002399835 -0.000256716 -0.001284503 0.002438461 0.000303763 -0.001279571 0.002402729 -0.000253044 -0.001282122 -0.000000774 0.011176138 -0.001888243 0.000003340 -0.011039265 -0.002424612 -0.002040016 0.001426721 0.000654893 -0.002069381 -0.001505645 0.000573529 0.002038341 0.001427716 0.000656787 0.002066441 -0.001505341 0.000573172 0.002158214 0.000496394 0.000502296 0.002193422 -0.000495721 0.000462362 -0.002159469 0.000491532 0.000509612 -0.002195846 -0.000486821 0.000468847 -0.002386420 0.008393198 0.001909244 -0.002333231 -0.008392465 0.001469910 0.002385047 0.008392440 0.001911267 0.002333609 -0.008396189 0.001472415 0.008848722 0.001608468 0.002600569 0.008817921 -0.001775718 0.002545774 -0.008837192 0.001600939 0.002626534 -0.008821058 -0.001772785 0.002537803 0.000000518 -0.014070402 -0.006478737 0.000000176 0.001097679 -0.000701462 0.000000489 -0.001031862 -0.000753344 0.000001252 0.014333122 -0.005755459 0.003512620 0.002477854 0.003086464 0.003969987 0.004467434 -0.003144866 0.003194841 0.001565198 -0.000310536 0.003470016 -0.002676706 0.002966914 0.003182691 -0.001563620 -0.000396885 0.003976758 -0.004288198 -0.003360065 -0.003508586 0.002478651 0.003082926 -0.003193295 0.001566096 -0.000312947 -0.003969037 0.004467720 -0.003146757 -0.003976458 -0.004288993 -0.003360712 -0.003184058 -0.001564939 -0.000396119 -0.003470889 -0.002676858 0.002966921 0.000392322 0.004827201 0.003782995 -0.000910399 0.004846353 -0.000004789 0.001444515 0.005415811 -0.002385627 -0.000921110 -0.004848067 -0.000240344 0.000412401 -0.004978895 0.003523827 0.001465768 -0.005277330 -0.002673034 -0.001463167 0.005413848 -0.002395330 0.000909616 0.004843154 -0.000008041 -0.000388731 0.004824638 0.003765426 -0.001460457 -0.005275945 -0.002670632 -0.000413226 -0.004979414 0.003527669 0.000921455 -0.004844526 -0.000245539 0.014333122 0.003849851 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -853.978133013088 -853.978248803672 -0.000115790584 -853.978132673735 0.000116129936 -853.978132920282 -0.000000246547 -853.978133027896 -0.000000107615 -853.978133214311 -0.000000186415 -853.978133233490 -0.000000019179 -853.978133233793 -0.000000000302 -853.978133233931 -0.000000000138 -853.978133233941 -0.000000000010 -853.978133234 10 8.492976156573e+02 -5.542486341865e+03 2.058350428794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.896133 -9.896112 -9.894268 -9.894254 -9.894023 -9.894012 -9.893756 -9.893750 -9.891380 -9.891347 -9.889646 -9.889091 -9.889077 -9.888402 -9.881705 -9.881697 -9.881610 -9.881602 -9.880426 -9.880421 -9.880069 -9.880067 -0.784396 -0.766089 -0.726763 -0.714145 -0.704104 -0.685915 -0.655273 -0.651568 -0.637415 -0.631559 -0.623580 -0.619790 -0.587061 -0.574548 -0.562576 -0.548600 -0.501858 -0.492803 -0.482284 -0.462407 -0.448481 -0.425527 -0.404112 -0.403126 -0.384705 -0.379015 -0.373920 -0.370006 -0.367572 -0.364890 -0.361590 -0.355708 -0.352945 -0.351108 -0.350237 -0.344243 -0.343057 -0.342787 -0.341577 -0.337139 -0.334060 -0.331552 -0.327899 -0.324016 -0.316508 -0.311527 -0.310196 -0.305177 -0.282394 -0.277712 -0.270007 -0.264592 -0.263089 -0.259870 -0.186607 -0.185801 -0.184465 -0.184401 -0.018711 -0.015499 -0.010095 -0.006930 0.074654 0.082001 0.085369 0.087380 0.097242 0.100540 0.101901 0.115687 0.116715 0.117103 0.119576 0.124999 0.131608 0.133159 0.136350 0.142958 0.144240 0.145015 0.148663 0.151170 0.157108 0.157667 0.163387 0.167227 0.171892 0.172586 0.174234 0.177380 0.178980 0.188113 0.190756 0.197542 0.200974 0.201938 0.211359 0.215541 0.219278 0.230438 0.236637 0.236817 0.251396 0.251585 0.265756 0.269728 0.270197 0.272254 0.278937 0.289403 0.292416 0.292866 0.302667 0.305200 0.306202 0.311693 0.314229 0.315824 0.316542 0.324009 0.325817 0.327984 0.333808 0.338464 0.342417 0.352193 0.354517 0.355218 0.363995 0.367307 0.377613 0.382387 0.383306 0.395929 0.405355 0.420152 0.422590 0.424281 0.426023 0.431781 0.436672 0.444553 0.446518 0.448345 0.458486 0.467253 0.468645 0.474635 0.485000 0.495823 0.497228 0.501359 0.511769 0.512276 0.521973 0.523111 0.534551 0.538187 0.542535 0.549919 0.579138 0.583192 0.600384 0.616725 0.636729 0.637805 0.645965 0.654364 0.658058 0.685114 0.689537 0.697294 0.722548 0.778189 0.795098 0.821562 0.826105 0.836949 0.873853 0.874386 0.885555 0.888496 0.890153 0.904269 0.927081 0.938877 0.967006 0.971149 0.991970 1.000488 1.028395 1.031297 1.034021 1.047002 1.051298 1.061182 1.077469 1.092789 1.094470 1.116575 1.118440 1.124697 1.130480 1.135971 1.138815 1.139265 1.144428 1.156471 1.175816 1.183045 1.189308 1.195153 1.196005 1.205618 1.216174 1.224376 1.245659 1.253015 1.264625 1.312832 1.326503 1.335350 1.341123 1.366114 1.370592 1.376481 1.389401 1.415310 1.420999 1.434001 1.478576 1.545637 22.318661 22.405934 22.604255 22.610080 22.624318 22.627459 22.638792 22.645764 22.650269 22.654301 22.655609 22.665177 22.670990 22.679753 22.703125 22.731014 22.757569 22.760497 22.768185 22.775127 22.917646 22.923179 15.955204 15.955217 15.955392 15.955707 15.954821 15.954826 15.954466 15.954495 15.953634 15.953659 15.954916 15.953247 15.953079 15.954761 15.955528 15.955576 15.955477 15.955499 15.955514 15.955522 15.955487 15.955513 1.421413 1.459445 1.427595 1.432182 1.454095 1.486426 1.421742 1.400746 1.383124 1.434041 1.274429 1.484829 1.508651 1.532263 1.531039 1.543915 1.478257 1.354857 1.482195 1.490557 1.048294 1.115167 1.165156 0.980315 1.006740 0.871492 1.002928 0.939795 1.009131 1.353745 1.032834 1.261168 1.112143 0.970934 1.040589 1.178913 1.138938 1.036827 0.998710 1.203316 1.365299 1.170791 1.346007 1.126040 1.249740 1.314664 1.140552 1.204145 1.471668 1.459876 1.145923 1.105386 1.596615 1.519053 1.236536 1.229404 1.229823 1.260812 1.406823 1.441136 1.468923 1.495285 1.180183 1.103152 1.301366 1.114517 1.255796 1.108661 1.167393 1.056204 1.061971 0.997944 1.032999 1.220401 1.042234 0.827749 0.968396 0.975377 0.929996 0.922724 0.863568 1.052858 1.066360 1.123611 1.055450 1.057685 1.132339 1.171737 1.194892 1.168115 1.295423 1.082944 1.184616 1.166888 1.212898 1.163920 1.381373 1.238926 1.282069 1.379477 1.267394 1.344014 1.522260 1.484393 1.199757 1.415503 1.379621 1.138619 1.252045 1.463690 1.451546 1.570651 1.483356 1.484232 1.447002 1.379896 1.521004 1.548464 1.483748 1.863027 1.668752 1.415287 1.813530 1.741694 2.088852 1.504032 2.539913 1.432303 1.934899 1.990689 1.965538 2.174142 1.923356 2.283943 2.176258 2.004379 1.900387 1.836078 1.991771 1.745590 2.285135 2.274748 2.377619 1.804461 2.679897 2.137414 1.787456 1.905005 1.930408 1.648325 2.178310 2.298287 1.840681 2.237993 2.030920 1.910358 2.294850 1.856874 1.819050 1.889979 1.832727 1.758029 2.119616 3.190777 1.795262 3.006707 2.169855 1.807462 3.098050 2.306509 1.957045 3.111729 2.270745 2.306664 2.206178 2.276838 2.425116 2.517038 2.575780 2.454749 2.896603 3.049069 2.922510 3.176535 3.110477 2.645943 3.101220 2.960410 2.700281 2.676698 2.610387 2.521094 2.761778 2.581829 2.614795 2.754564 2.653991 2.808102 2.649163 2.754714 2.815161 2.702211 2.678738 2.680686 2.646980 2.776337 2.752927 2.615436 2.667221 2.950639 2.922460 2.690757 2.829491 2.717893 2.864740 2.998279 3.018243 3.071773 3.103373 2.724248 2.791486 2.678799 2.735476 3.187719 2.671000 2.967083 2.907689 2.832956 2.818353 2.809199 2.962549 2.942867 57.415695 57.414522 57.417146 57.418210 57.411400 57.406178 57.392762 57.393847 57.393791 57.393706 57.393095 57.394709 57.399435 57.398926 57.393384 57.409237 57.402013 57.388605 57.400216 57.400172 57.394933 57.395552 8.492976156573D+02 PT39368.400S 2018-04-26T09:27:14.000+02:00 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 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 0.179063 0.179105 0.179057 0.179096 -0.703746 -0.703937 0.109251 0.109278 0.109253 0.109290 0.150546 0.150652 0.150564 0.150604 -0.817151 -0.817096 -0.817072 -0.817119 -0.816618 -0.816556 -0.816560 -0.816588 0.180163 0.229853 0.229877 0.180159 0.226583 0.232553 0.216547 0.226553 0.216566 0.232516 0.226538 0.216543 0.232543 0.232522 0.216564 0.226565 0.227924 0.213004 0.225127 0.212993 0.227856 0.225130 0.225144 0.213007 0.227846 0.225128 0.227880 0.213001 0.00000 -9.89401 -9.89376 -9.89375 -9.89138 -9.89135 -9.88965 -9.88909 -9.88908 -9.88840 -9.88171 -9.88170 -9.88161 -9.88160 -9.88043 -9.88042 -9.88007 -9.88007 -0.78440 -0.76609 -0.72676 -0.71414 -0.70410 -0.68592 -0.65527 -0.65157 -0.63741 -0.63156 -0.62358 -0.61979 -0.58706 -0.57455 -0.56258 -0.54860 -0.50186 -0.49280 -0.48228 -0.46241 -0.44848 -0.42553 -0.40411 -0.40313 -0.38470 -0.37902 -0.37392 -0.37001 -0.36757 -0.36489 -0.36159 -0.35571 -0.35295 -0.35111 -0.35024 -0.34424 -0.34306 -0.34279 -0.34158 -0.33714 -0.33406 -0.33155 -0.32790 -0.32402 -0.31651 -0.31153 -0.31020 -0.30518 -0.28239 -0.27771 -0.27001 -0.26459 -0.26309 -0.25987 -0.18661 -0.18580 -0.18447 -0.18440 -0.01871 -0.01550 -0.01010 -0.00693 0.07465 0.08200 0.08537 0.08738 0.09724 0.10054 0.10190 0.11569 0.11671 0.11710 0.11958 0.12500 0.13161 0.13316 0.13635 0.14296 0.14424 0.14501 0.14866 0.15117 0.15711 0.15767 0.16339 0.16723 0.17189 0.17259 0.17423 0.17738 0.17898 0.18811 0.19076 0.19754 0.20097 0.20194 0.21136 0.21554 0.21928 0.23044 0.23664 0.23682 0.25140 0.25159 0.26576 0.26973 0.27020 0.27225 0.27894 0.28940 0.29242 0.29287 0.30267 0.30520 0.30620 0.31169 0.31423 0.31582 0.31654 0.32401 0.32582 0.32798 0.33381 0.33846 0.34242 0.35219 0.35452 0.35522 0.36399 0.36731 0.37761 0.38239 0.38331 0.39593 0.40535 0.42015 0.42259 0.42428 0.42602 0.43178 0.43667 0.44455 0.44652 0.44835 0.45849 0.46725 0.46864 0.47464 0.48500 0.49582 0.49723 0.50136 0.51177 0.51228 0.52197 0.52311 0.53455 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.17435 0.81376 0.74713 0.43954 0.88074 0.91374 0.80088 -0.03079 -0.13593 0.14710 1.17436 0.81375 0.74780 0.43019 0.87839 0.91294 0.79794 -0.01259 -0.07221 0.15207 1.17435 0.81376 0.74713 0.43935 0.88075 0.91374 0.80092 -0.03049 -0.13540 0.14663 1.17436 0.81375 0.74781 0.43021 0.87851 0.91298 0.79788 -0.01321 -0.07215 0.15240 1.17417 0.81405 0.71143 0.77224 0.87124 0.92635 0.90908 0.18262 0.20951 0.23480 1.17418 0.81405 0.71303 0.74303 0.86825 0.92747 0.90599 0.15459 0.21435 0.20008 1.17436 0.81382 0.74600 0.45917 0.89896 0.88567 0.80265 -0.03451 -0.05854 0.18747 1.17438 0.81383 0.74668 0.45570 0.89441 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0.26883 0.22832 1.17418 0.81426 0.71964 0.74403 0.89810 0.92345 0.91120 0.20871 0.26353 0.22593 1.17418 0.81426 0.71956 0.74557 0.89600 0.92371 0.91286 0.20336 0.26883 0.22810 0.51988 0.22258 0.50656 0.26749 0.50665 0.27453 0.52057 0.27875 0.50861 0.25645 0.51496 0.23294 0.51095 0.24984 0.50947 0.25609 0.51631 0.26069 0.50959 0.25850 0.50866 0.25657 0.51087 0.24997 0.51500 0.23275 0.50965 0.25842 0.51629 0.26055 0.50940 0.25610 0.50981 0.25759 0.51541 0.23222 0.50904 0.25940 0.50959 0.25868 0.50934 0.25829 0.51582 0.23087 0.50906 0.25935 0.51542 0.23223 0.50979 0.25770 0.51582 0.23088 0.50938 0.25830 0.50955 0.25871 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 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 0.249485 0.177345 0.249256 0.177465 -0.805488 -0.715003 0.124948 0.072108 0.125053 0.072406 0.171025 0.174138 0.170847 0.173995 -0.885947 -0.854325 -0.886062 -0.854414 -0.882996 -0.886501 -0.883024 -0.886441 0.257544 0.225952 0.218827 0.200682 0.234947 0.252103 0.239211 0.234445 0.223004 0.231906 0.234770 0.239161 0.252249 0.231931 0.223158 0.234502 0.232594 0.252376 0.231565 0.231728 0.232365 0.253315 0.231589 0.252353 0.232503 0.253299 0.232315 0.231734 0.00000 1.16081434e-04 5.76589754e-02 4.60515398e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 0.1466 0.1171 0.1876 -123.5843 -122.7456 -135.0135 0.0044 0.0063 0.5442 3.5302 4.3688 -7.8990 0.0044 0.0063 0.5442 0.0098 -0.1966 17.2746 0.0030 -1.0676 30.1540 0.0051 2.1555 4.7577 -0.0212 -7424.2709 -2783.4808 -538.3328 -0.4362 -0.4624 -0.7937 -55.9686 -0.4614 -62.2880 -1683.7089 -1397.0778 -549.9955 -17.6498 -0.1727 -0.4245 0 -853.9781332 9.66E-9 1.608E-5 2.6246155,3.2481281,-5.8727436,0.0032617,0.0047199,0.4046274 C01 [X(C22H28)] 0.0001161 0.057659 0.0460515 @ -0.000002062 0.000025010 0.000011517 0.000032821 -0.000013300 -0.000002082 0.000007921 -0.000006734 -0.000018282 0.000016826 0.000037534 -0.000014221 0.000007021 -0.000006418 0.000023642 0.000001032 -0.000008403 0.000020866 -0.000024113 -0.000013842 0.000023188 -0.000031331 0.000003773 -0.000017040 -0.000033840 -0.000017099 0.000017186 -0.000037463 0.000005295 0.000002874 -0.000027090 -0.000029505 -0.000010150 0.000026372 0.000035153 0.000004578 0.000052327 0.000036299 -0.000005107 0.000007261 -0.000033640 -0.000010584 0.000011422 -0.000013932 0.000031113 0.000006479 0.000015776 -0.000025887 0.000006091 -0.000037895 0.000012352 -0.000004386 -0.000003099 -0.000002248 0.000013554 0.000039535 0.000024159 0.000023932 -0.000011414 -0.000058967 -0.000011708 0.000008075 -0.000001282 -0.000008012 0.000013672 0.000011058 0.000008183 0.000004800 0.000005357 -0.000000978 0.000002837 -0.000003899 0.000004445 0.000008314 -0.000013682 0.000011663 -0.000004407 0.000008484 0.000001201 -0.000006747 0.000001533 -0.000003693 0.000003452 0.000015805 -0.000001111 0.000006464 -0.000012896 -0.000001279 -0.000004674 -0.000003448 -0.000021668 0.000007807 -0.000024724 -0.000010981 0.000002191 -0.000012512 -0.000012255 0.000000913 0.000020225 0.000004985 0.000008166 0.000003496 -0.000017704 0.000006903 0.000013750 0.000011848 -0.000000342 -0.000014731 0.000004428 0.000005692 -0.000022006 -0.000000635 -0.000002062 -0.000014643 0.000001786 -0.000014188 -0.000003811 -0.000008782 -0.000008670 0.000007203 0.000000443 -0.000002404 -0.000006348 -0.000013345 -0.000001231 0.000012565 -0.000001465 -0.000011718 0.000014631 -0.000004478 -0.000000952 0.000010605 0.000007088 0.000000314 0.000004647 0.000001215 -0.000016466 0.000003807 0.000004577 -0.000005347 0.000006949 0.000007925 -0.000005617 -0.000004080 -0.000000274 -0.000012144 0.000006437 -0.000004193 0.000014273 -0.000015399 264.23539999999986 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,5,6,11,12,13,14,7,8,9,10,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:50C3C3C3C3CCC3C3C3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s2;s3;s4;s7;s8s11;s9;s10s13;s7;s8;s9;s10;s11;s12;s13;s14;s5;s5;s6;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000275174 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H28)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.23539999999986 0 1 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,5,6,11,12,13,14,7,8,9,10,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:50C3C3C3C3CCC3C3C3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s2;s3;s4;s7;s8s11;s9;s10s13;s7;s8;s9;s10;s11;s12;s13;s14;s5;s5;s6;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21238.inp" -scrdir="/scratch/" chk=000275174-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000275174 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000092 0.000027 0.103531 0.024508 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.507247e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1780.8601275091 276 640 276 80 80 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.23539999999986 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,5,6,11,12,13,14,7,8,9,10,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:50C3C3C3C3CCC3C3C3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s2;s3;s4;s7;s8s11;s9;s10s13;s7;s8;s9;s10;s11;s12;s13;s14;s5;s5;s6;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.418647 0.000000 2.527759 2.903259 0.000000 2.903790 2.538975 1.418631 0.000000 1.526809 2.506498 1.526774 2.506417 0.000000 2.493301 1.529871 2.493336 1.529848 2.758843 0.000000 1.418441 2.470281 3.749936 4.267187 2.580608 3.824270 0.000000 2.465066 1.423559 4.272329 3.776241 3.832026 2.611560 2.869090 0.000000 3.749883 4.266387 1.418404 2.470208 2.580607 3.824241 4.767028 5.585108 0.000000 4.273104 3.776275 2.464980 1.423412 3.831845 2.611299 5.586458 4.818407 2.869029 0.000000 2.452688 2.844869 4.880445 5.097072 3.874602 4.370918 1.426737 2.482196 5.967341 6.333132 0.000000 2.832162 2.459154 5.087993 4.898785 4.357449 3.898914 2.473131 1.431289 6.309457 6.009711 1.427895 0.000000 4.880839 5.096457 2.452743 2.844824 3.874683 4.370864 5.968048 6.331908 1.426836 2.482183 7.043730 7.199229 0.000000 5.088595 4.898381 2.832195 2.459107 4.357447 3.898782 6.310538 6.008852 2.473176 1.431350 7.199818 7.069306 1.427872 0.000000 2.546487 3.859822 4.288843 5.183006 2.992794 5.032685 1.524321 4.393120 4.978318 6.481396 2.570250 3.877980 6.308542 6.953640 0.000000 3.874625 2.575910 5.239720 4.374433 5.079799 3.086305 4.394679 1.526003 6.540308 5.104101 3.871743 2.553716 7.047089 6.428156 5.918597 0.000000 4.288108 5.181810 2.546278 3.859651 2.992496 5.032516 4.977300 6.479513 1.524347 4.393074 6.306735 6.951650 2.570553 3.878171 4.710479 7.629501 0.000000 5.240774 4.375004 3.874335 2.575527 5.079268 3.085525 6.542376 5.105335 4.394568 1.525984 7.049635 6.430570 3.871839 2.553966 7.631825 4.924761 5.918480 0.000000 3.849365 4.370687 6.220240 6.564235 5.131738 5.896072 2.551363 3.881027 7.178550 7.783707 1.525853 2.563609 8.298243 8.564586 2.966342 5.115762 7.299237 8.527296 0.000000 4.358688 3.861896 6.563013 6.253217 5.883964 5.174500 3.865738 2.563244 7.768183 7.244107 2.551605 1.526587 8.579158 8.346939 5.120968 2.945938 8.430798 7.457525 2.949860 0.000000 6.220817 6.563746 3.849441 4.370698 5.131865 5.896070 7.179555 7.782554 2.551462 3.881117 8.298504 8.564169 1.525903 2.563681 7.301501 8.524571 2.966773 5.116065 9.445946 9.933628 0.000000 6.563363 6.252362 4.358730 3.861691 5.883964 5.174083 7.769020 7.242516 3.865981 2.563112 8.579321 8.346313 2.551843 1.526599 8.432759 7.453894 5.121538 2.946071 9.933591 9.525075 2.950393 0.000000 2.176902 3.425022 2.176777 3.425015 1.098953 3.839317 2.694933 4.629787 2.694812 4.629783 4.109356 4.891009 4.109461 4.891107 2.512306 5.985991 2.511646 5.985828 5.126110 6.394071 5.126290 6.394226 0.000000 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6.096467 5.273815 5.764750 3.860528 4.890552 2.187552 7.449624 6.058689 4.211234 2.862564 8.024762 7.418008 6.384238 1.106537 8.482965 5.818257 5.298839 2.889881 9.521295 8.452636 6.658984 5.892326 4.170997 3.429128 7.027372 6.781360 6.784510 1.779559 1.770448 0.000000 4.068516 5.114930 2.914112 4.251030 3.035968 5.278080 4.470995 6.284325 2.188187 4.913270 5.757424 6.545360 3.270083 4.506698 4.031958 7.543486 1.108154 6.420606 6.592473 7.974808 3.653838 5.765235 2.315048 3.791976 5.641768 6.215416 3.197421 4.939673 4.061966 7.937530 7.549757 8.396466 0.000000 4.313401 5.304091 2.825614 4.179038 2.872134 5.163327 4.980564 6.645968 2.185478 4.890925 6.384010 7.097426 3.340773 4.546453 4.584449 7.840814 1.106031 6.385823 7.356418 8.609237 3.798582 5.839482 2.299481 3.100121 5.182180 6.168412 4.079700 5.575717 4.193475 8.434816 7.692043 8.593962 1.778582 0.000000 5.370579 6.210798 3.471044 4.659224 4.081100 5.956661 6.040095 7.502178 2.193114 4.927227 7.350868 7.992231 2.690954 4.112794 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1.106896 8.785222 7.589555 5.343301 2.925859 6.604567 6.184855 4.550898 3.272375 7.942499 9.021182 8.426299 5.156205 4.369951 6.103964 6.824296 7.032568 6.863656 1.779595 1.775002 0.000000 4.184551 4.879786 6.315900 6.804484 5.305596 6.365703 2.842394 4.551227 7.091143 7.962221 2.187711 3.326304 8.195086 8.583271 2.871690 5.834935 7.066823 8.814451 1.106329 3.759334 9.212655 9.923975 5.116939 5.977736 6.875328 6.954997 3.255179 2.256888 3.851280 5.949687 6.711086 6.159436 6.235863 7.211046 7.993292 9.833854 8.526187 9.004030 0.000000 4.644725 4.897946 7.026391 7.205411 6.031756 6.419313 3.478868 4.105011 8.032584 8.357999 2.194344 2.677131 9.070834 9.215229 4.057548 5.088540 8.261478 8.949169 1.099687 2.445217 10.251653 10.523186 6.125766 6.554664 6.884917 6.801692 4.697819 3.555348 4.887129 5.158608 6.106263 5.148282 7.563189 8.368907 9.257282 9.974571 8.461765 9.127767 1.775617 0.000000 4.235824 4.890254 6.650564 7.093858 5.386890 6.380398 2.903721 4.515291 7.616220 8.396817 2.189975 3.275747 8.834780 9.179166 2.978836 5.765098 7.606233 9.190680 1.107636 3.662186 9.973462 10.605591 5.298433 5.747233 6.628218 6.996797 3.837482 2.275905 3.568657 6.128686 6.645684 5.813772 6.923987 7.508922 8.619497 10.139766 8.750440 9.548524 1.778414 1.775491 0.000000 4.874724 4.522954 7.242511 7.019985 6.382095 5.864928 4.216154 3.309586 8.478344 8.102757 2.865175 2.190581 9.389453 9.222026 5.312359 3.713800 9.037664 8.349342 2.891264 1.106774 10.750890 10.456723 6.831718 6.699484 6.231478 5.957907 6.092519 5.134750 5.939389 3.844524 4.781241 3.381974 8.565308 9.105874 10.089646 9.315577 7.631646 8.560092 3.850682 2.248495 3.311671 0.000000 4.868589 4.504287 6.981479 6.741506 6.371744 5.839279 4.229013 3.294293 8.068504 7.655304 2.881171 2.189178 8.836232 8.650618 5.341356 3.701464 8.670324 7.907736 2.924071 1.107035 10.105916 9.776929 6.770269 6.954495 6.492123 5.870003 5.838479 5.219124 6.205370 3.394134 4.775848 3.809045 8.107385 8.949187 9.645036 8.959418 7.331949 7.911620 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4.058167 5.088872 10.254252 10.525680 1.099671 2.445365 6.126479 6.553254 6.884928 6.801444 7.574666 9.265982 8.362464 9.134826 8.452989 9.969296 4.707335 4.880731 3.554651 5.140513 6.106326 5.167629 10.030368 11.000885 10.843675 11.399395 10.675546 10.718240 1.775394 0.000000 6.318446 6.804802 4.186394 4.880406 5.308578 6.366269 7.094393 7.961188 2.844618 4.550832 8.196769 8.583379 2.187916 3.325086 7.072471 8.810804 2.875984 5.834447 9.214198 9.924100 1.106345 3.756627 5.120761 5.980495 6.877358 6.954423 6.247844 8.004044 7.207642 9.006199 8.516316 9.828639 3.268941 3.851398 2.256255 6.153151 6.711914 5.953822 8.857056 10.028373 9.762544 10.740662 9.989547 10.287694 1.778460 1.775654 0.000000 6.886734 6.351563 4.889351 4.089393 6.376708 5.175499 8.131998 7.208030 4.665760 2.670934 8.811953 8.401542 3.480120 2.194208 8.956104 7.191529 6.030766 2.433659 10.209546 9.478190 4.043120 1.099383 7.021373 6.762957 5.710519 4.972649 8.601686 9.967679 9.156851 7.283807 6.419672 8.156876 6.647580 6.698670 6.119638 2.206288 3.510894 2.245666 10.284137 10.712056 10.914601 10.429912 9.762800 9.308303 4.732286 3.523529 4.830661 0.000000 6.982760 6.742689 4.867718 4.505406 6.371091 5.841053 8.070345 7.656523 4.226165 3.296826 8.838272 8.652732 2.877616 2.188902 8.672333 7.907456 5.337460 3.707665 10.107562 9.780441 2.918238 1.106989 6.768917 6.952888 6.494052 5.872462 8.114783 9.651773 8.941693 7.921701 7.323223 8.955857 5.840910 6.198164 5.211991 3.806320 4.783929 3.409848 9.991083 10.674761 10.842771 10.755694 9.910392 9.771396 3.805159 2.219315 3.463438 1.773955 0.000000 7.243365 7.018499 4.876036 4.521741 6.383194 5.862651 8.480267 8.100349 4.219824 3.306998 9.390313 9.221212 2.869443 2.190975 9.041675 8.344118 5.317842 3.707904 10.752090 10.456185 2.898453 1.106790 6.834072 6.698918 6.229642 5.954083 8.577767 10.096660 9.100626 8.565075 7.619477 9.304871 6.102495 5.938655 5.143147 3.367185 4.773083 3.847910 10.742082 11.398049 11.360061 11.350303 10.752476 10.431929 3.323144 2.253730 3.855640 1.775493 1.778862 0.000000 C22H28 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 0 264.23539999999986 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,5,6,11,12,13,14,7,8,9,10,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:50C3C3C3C3CCC3C3C3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s2;s3;s4;s7;s8s11;s9;s10s13;s7;s8;s9;s10;s11;s12;s13;s14;s5;s5;s6;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4861405 0.1786741 0.1400794 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= 17766 NPrTT= 88956 LenC2= 15710 LenP2D= 49054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.61D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 268 268 268 268 268 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -853.509287795224 -853.684512672224 -0.175224876999 -853.977123425928 -0.292610753704 -853.977183941600 -0.000060515672 -853.977966248569 -0.000782306970 -853.978145436810 -0.000179188241 -853.978161031953 -0.000015595142 -853.978046239929 0.000114792024 -853.978046282258 -0.000000042329 -853.978046596148 -0.000000313890 -853.978046868111 -0.000000271963 -853.978046887250 -0.000000019138 -853.978046887705 -0.000000000456 -853.978046887794 -0.000000000089 -853.978046887799 -0.000000000005 -853.978046888 15 8.492980912720e+02 -5.542487390487e+03 2.058351124818e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510433. IVT= 250954 IEndB= 250954 NGot= 939524096 MDV= 208640492 LenX= 208640492 LenY= 208563875 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741274023. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 4.72D+02 9.36D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.51D+02 1.73D+00. 150 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 2.13D-01 4.22D-02. 150 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 4.25D-05 4.74D-04. 74 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 5.92D-09 8.01D-06. 3 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 4.86D-13 4.62D-08. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 1.62D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 680 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.319 -0.029 265.459 -0.003 -0.385 152.520 474.840 -0.084 502.289 -0.006 -0.376 277.637 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6140.400S 2018-04-26T09:53:03.000+02:00 -9.89612 -9.89610 -9.89426 -9.89424 -9.89401 -9.89400 -9.89374 -9.89374 -9.89137 -9.89133 -9.88964 -9.88908 -9.88907 -9.88840 -9.88170 -9.88170 -9.88161 -9.88160 -9.88042 -9.88042 -9.88007 -9.88006 -0.78439 -0.76608 -0.72676 -0.71414 -0.70410 -0.68591 -0.65527 -0.65156 -0.63741 -0.63156 -0.62358 -0.61979 -0.58706 -0.57454 -0.56257 -0.54860 -0.50185 -0.49280 -0.48228 -0.46240 -0.44847 -0.42552 -0.40411 -0.40312 -0.38470 -0.37901 -0.37392 -0.37000 -0.36757 -0.36489 -0.36159 -0.35571 -0.35294 -0.35111 -0.35024 -0.34424 -0.34306 -0.34279 -0.34158 -0.33714 -0.33405 -0.33155 -0.32790 -0.32401 -0.31651 -0.31152 -0.31020 -0.30518 -0.28239 -0.27771 -0.27000 -0.26459 -0.26308 -0.25987 -0.18660 -0.18579 -0.18446 -0.18440 -0.01870 -0.01549 -0.01009 -0.00692 0.07466 0.08200 0.08538 0.08738 0.09724 0.10054 0.10191 0.11569 0.11672 0.11712 0.11958 0.12501 0.13161 0.13317 0.13636 0.14297 0.14425 0.14502 0.14867 0.15117 0.15711 0.15767 0.16339 0.16723 0.17190 0.17259 0.17424 0.17738 0.17899 0.18812 0.19076 0.19755 0.20099 0.20194 0.21136 0.21554 0.21929 0.23044 0.23666 0.23684 0.25141 0.25160 0.26577 0.26974 0.27023 0.27228 0.27896 0.28941 0.29242 0.29287 0.30267 0.30521 0.30621 0.31170 0.31423 0.31584 0.31655 0.32402 0.32583 0.32802 0.33381 0.33847 0.34243 0.35221 0.35453 0.35524 0.36401 0.36731 0.37762 0.38240 0.38333 0.39597 0.40536 0.42017 0.42261 0.42432 0.42604 0.43181 0.43669 0.44457 0.44653 0.44839 0.45849 0.46728 0.46868 0.47466 0.48502 0.49583 0.49725 0.50138 0.51178 0.51230 0.52199 0.52315 0.53458 0.53820 0.54258 0.54994 0.57916 0.58323 0.60041 0.61673 0.63676 0.63781 0.64602 0.65438 0.65806 0.68514 0.68953 0.69730 0.72255 0.77821 0.79513 0.82156 0.82611 0.83695 0.87386 0.87439 0.88556 0.88850 0.89016 0.90427 0.92709 0.93888 0.96701 0.97115 0.99198 1.00050 1.02841 1.03130 1.03403 1.04701 1.05131 1.06120 1.07747 1.09279 1.09448 1.11658 1.11843 1.12470 1.13048 1.13598 1.13881 1.13927 1.14444 1.15647 1.17582 1.18306 1.18931 1.19516 1.19601 1.20562 1.21618 1.22444 1.24567 1.25302 1.26466 1.31284 1.32651 1.33535 1.34113 1.36611 1.37060 1.37649 1.38942 1.41531 1.42101 1.43401 1.47861 1.54564 22.31867 22.40595 22.60426 22.61009 22.62432 22.62747 22.63880 22.64577 22.65027 22.65431 22.65561 22.66519 22.67100 22.67976 22.70313 22.73102 22.75758 22.76051 22.76820 22.77514 22.91766 22.92319 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 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 0.249463 0.177397 0.249232 0.177515 -0.805656 -0.715133 0.125099 0.072050 0.125221 0.072344 0.171106 0.174212 0.170929 0.174074 -0.885969 -0.854338 -0.886088 -0.854423 -0.883016 -0.886573 -0.883047 -0.886514 0.257593 0.226012 0.218837 0.200698 0.234935 0.252102 0.239206 0.234437 0.223000 0.231900 0.234756 0.239156 0.252249 0.231924 0.223152 0.234491 0.232585 0.252370 0.231548 0.231731 0.232360 0.253314 0.231573 0.252348 0.232494 0.253297 0.232310 0.231736 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 C C C C C C C C C C C C C C C C C C C C C C 0.249463 0.177397 0.249232 0.177515 -0.322051 -0.295598 0.125099 0.072050 0.125221 0.072344 0.171106 0.174212 0.170929 0.174074 -0.159725 -0.165002 -0.159926 -0.164856 -0.166512 -0.169168 -0.166632 -0.169171 0.00000 1.33213254e-04 -5.97137413e-02 -4.32178089e-02 3.05318965e+02 -2.90191457e-02 2.65459360e+02 -3.45257406e-03 -3.84517915e-01 1.52520217e+02 -15.6671 -9.5249 -0.0005 -0.0003 0.0005 5.4318 26.6235 28.4702 34.3997 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3856 28.2560 33.6186 44.7158 62.4186 63.1697 72.3371 137.4700 142.7848 158.3477 164.3165 168.4140 170.0517 173.2675 182.9858 216.5394 239.7553 244.6692 262.0734 280.7477 323.0564 341.8544 346.8637 357.5566 358.0136 363.9298 367.8294 379.3488 399.7598 403.5451 454.6267 469.0169 475.1080 477.8503 549.5544 556.8732 562.3314 567.0153 577.4598 586.7024 596.4410 624.7316 655.9521 674.1703 743.4514 766.3286 782.3609 816.0553 823.2057 880.9772 902.8552 951.2742 978.6067 981.2146 990.1740 1005.2999 1007.2649 1023.0756 1025.6054 1038.5407 1038.9368 1041.6847 1044.1172 1051.6801 1051.8671 1060.3454 1066.6054 1070.7776 1077.6810 1079.2675 1088.6692 1097.9303 1178.4733 1196.0242 1239.5094 1252.7138 1273.2781 1305.6144 1320.0969 1323.1648 1354.2890 1366.3256 1389.6083 1389.9468 1392.7237 1393.1862 1395.3547 1397.3194 1402.5621 1403.1182 1413.6231 1423.6279 1429.3542 1434.1976 1446.4659 1456.8033 1462.6919 1464.2742 1464.8364 1466.9468 1470.5838 1472.5869 1475.2292 1483.9833 1490.5071 1495.5501 1496.2844 1497.2226 1506.0333 1506.1977 1509.0953 1510.4193 1587.6146 1590.3889 1590.4619 1599.7156 2906.2090 2919.9541 2970.0639 2970.3689 2973.1878 2973.3033 2974.4858 2974.7346 2976.0556 2976.4900 3039.8416 3040.1980 3041.1540 3041.1816 3041.9042 3041.9902 3043.8443 3044.1984 3094.7236 3098.9982 3103.1770 3104.5771 3105.0793 3109.4799 3109.7269 3114.1004 3114.6454 3116.9336 1.8480 2.6295 1.6757 1.9752 1.8792 1.7401 1.9896 1.2613 1.3849 1.7757 1.5770 1.6464 1.2095 1.1787 1.2890 1.3239 1.8531 2.3401 3.9662 2.3037 2.5305 2.8500 3.7918 3.2295 2.8220 2.8726 2.9659 3.3471 2.6619 2.6875 4.8225 4.8710 4.3766 4.5339 2.6267 3.4014 3.6117 3.0778 3.9626 3.5815 4.3652 3.7874 4.9720 3.4757 2.7882 3.5163 2.8728 3.1743 2.2652 3.3819 1.8930 1.9205 1.4937 1.4965 1.6582 1.3572 1.3719 1.4513 1.4864 1.6883 1.5561 2.8244 1.8564 1.7293 1.7459 2.1651 2.5448 2.4207 3.1187 2.0014 1.9560 2.6150 1.1415 1.2530 2.4994 6.3867 1.8519 1.9682 9.6680 7.3142 6.5753 3.8220 1.2681 1.2710 1.2527 1.2148 1.2751 1.2182 1.2013 1.1643 3.1433 4.2488 4.5620 3.4237 1.0926 1.0868 1.0761 1.1126 1.0882 1.0919 1.1331 1.1218 1.0548 1.0635 1.0599 1.1280 1.1000 1.1479 1.0872 1.1013 1.0478 1.0476 5.9371 6.1621 6.5776 7.8561 1.0716 1.0724 1.0420 1.0419 1.0417 1.0416 1.0416 1.0415 1.0413 1.0414 1.0957 1.0956 1.0966 1.0966 1.0972 1.0973 1.0977 1.0976 1.0871 1.0930 1.0942 1.0931 1.0931 1.0932 1.0932 1.0915 1.0924 1.0851 0.0008 0.0012 0.0011 0.0023 0.0043 0.0041 0.0061 0.0140 0.0166 0.0262 0.0251 0.0275 0.0206 0.0208 0.0254 0.0366 0.0628 0.0825 0.1605 0.1070 0.1556 0.1962 0.2688 0.2433 0.2131 0.2242 0.2364 0.2838 0.2506 0.2579 0.5873 0.6313 0.5821 0.6100 0.4674 0.6215 0.6729 0.5830 0.7785 0.7264 0.9149 0.8709 1.2604 0.9307 0.9080 1.2167 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