Gaussian 09 GINC-KIMIK2073 CBGUSER 000291221 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 368.29839999999973 0 1 AuxInfo=1/0/N:27,28,29,30,23,24,25,26,19,20,21,22,15,16,17,18,13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:48OOCCC3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s5;s6s9;s7;s8s11;s3;s4s13;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19s23;s20s24;s21s25;s22s26;s15;s16;s17;s18;s19;s20;s21;s22;s1;s2;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22741.inp" -scrdir="/scratch/" chk=000291221.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291221 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 30 3 39 4 40 5 6 13 7 8 14 9 15 10 16 11 17 12 18 10 19 20 12 21 22 14 23 31 24 32 25 33 26 34 27 35 28 36 29 37 30 38 27 41 28 42 29 43 30 44 45 46 47 48 1.4359 0.9821 1.4343 0.9822 1.5355 1.5319 1.4542 1.5319 1.5364 1.4543 1.4266 1.3809 1.4272 1.3807 1.4271 1.3807 1.4267 1.3808 1.4735 1.3861 1.3856 1.4735 1.3856 1.3861 1.2053 1.41 1.0878 1.4104 1.0885 1.4104 1.0893 1.4101 1.0878 1.4085 1.0871 1.4091 1.0869 1.4091 1.0868 1.4086 1.0871 1.3932 1.089 1.3929 1.089 1.3929 1.0891 1.3931 1.089 1.0897 1.0895 1.0895 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 5 5 6 2 2 2 7 7 8 3 3 9 3 3 10 4 4 11 4 4 12 5 5 10 6 6 9 7 7 12 8 8 11 5 5 23 6 6 24 7 7 25 8 8 26 9 9 27 10 10 28 11 11 29 12 12 30 15 15 27 16 16 28 17 17 29 18 18 30 19 19 23 20 20 24 21 21 25 22 22 26 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 39 40 5 6 13 6 13 13 7 8 14 8 14 14 9 15 15 10 16 16 11 17 17 12 18 18 10 19 19 9 20 20 12 21 21 11 22 22 23 31 31 24 32 32 25 33 33 26 34 34 27 35 35 28 36 36 29 37 37 30 38 38 27 41 41 28 42 42 29 43 43 30 44 44 23 45 45 24 46 46 25 47 47 26 48 48 110.4501 110.4978 111.7567 105.9708 109.7681 102.7736 112.3868 113.8856 105.974 111.5998 110.2218 102.7416 113.7409 112.2274 109.6963 129.2456 121.058 109.776 128.9866 121.2335 109.8115 128.9094 121.276 109.6877 129.2566 121.055 108.8754 120.4331 130.6912 108.8774 120.3264 130.7955 108.8719 120.31 130.8174 108.8862 120.4274 130.686 118.2966 121.4754 120.2257 118.1501 121.0904 120.7579 118.117 121.0596 120.8222 118.3065 121.4619 120.2307 118.3847 121.1612 120.4541 118.3895 121.1935 120.4167 118.3808 121.2021 120.4167 118.3919 121.158 120.45 120.8154 119.1984 119.986 120.8555 119.1544 119.99 120.8609 119.1308 120.0081 120.8107 119.2042 119.9851 121.0112 119.1373 119.8514 121.0413 119.1051 119.8534 121.0526 119.0996 119.8475 121.008 119.1383 119.8536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 A89 A90 3 4 3 4 13 14 13 14 14 13 14 13 31 34 31 34 -1 -1 -2 -2 179.9687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1759 179.2748 180.1149 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 39 39 39 40 40 40 1 1 1 5 5 5 6 6 6 1 1 6 6 13 13 1 1 5 5 13 13 2 2 8 8 14 14 2 2 7 7 14 14 3 3 15 15 3 3 9 9 3 3 16 16 3 3 10 10 4 4 17 17 4 4 11 11 4 4 18 18 4 4 12 12 5 5 19 19 5 5 10 10 6 6 9 9 7 7 21 21 7 7 12 12 8 8 11 11 5 5 31 31 6 6 32 32 7 7 33 33 8 8 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 10 10 10 10 19 19 19 19 20 20 20 20 12 12 12 12 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 5 6 13 7 8 14 2 7 8 2 7 8 2 7 8 9 15 9 15 9 15 10 16 10 16 10 16 11 17 11 17 11 17 12 18 12 18 12 18 10 19 10 19 23 31 23 31 9 20 9 20 24 32 24 32 12 21 12 21 25 33 25 33 11 22 11 22 26 34 26 34 6 20 6 20 27 35 27 35 28 36 28 36 8 22 8 22 29 37 29 37 30 38 30 38 27 41 27 41 28 42 28 42 29 43 29 43 30 44 30 44 23 45 23 45 24 46 24 46 25 47 25 47 26 48 26 48 19 45 19 45 20 46 20 46 21 47 21 47 22 48 22 48 -56.6064 -167.8192 68.7864 172.5377 61.433 -63.9769 101.9188 -139.1761 -23.0594 -133.1649 -14.2597 101.857 -16.5435 102.3616 -141.5217 -113.2016 66.6862 0.0174 179.9053 122.8654 -57.2467 117.6022 -61.6773 0.2013 -179.0782 -121.6353 59.0853 -117.4087 61.9561 -0.1955 179.1693 121.3478 -59.2874 113.1252 -66.5847 -0.0153 -179.7251 -122.5837 57.7064 -0.2221 179.622 179.8792 -0.2766 -179.5042 1.0412 0.3725 -179.0821 -0.3435 179.9394 179.0015 -0.7156 179.8085 0.263 0.6015 -178.944 0.3321 -179.959 -179.0895 0.6194 -179.8153 -0.2102 -0.5145 179.0906 0.2131 -179.5818 179.9508 0.156 179.4301 -0.9182 -0.251 179.4007 0.3538 -179.9688 -179.469 0.2084 0.0094 -179.959 179.8149 -0.1535 0.3233 -179.8421 -179.323 0.5116 -0.341 179.4257 179.9911 -0.2422 -0.29 179.9371 179.3461 -0.4269 0.0323 179.8955 -179.7117 0.1515 -0.2137 179.9437 179.248 -0.5946 -0.125 179.9755 179.4221 -0.4775 0.1063 179.9687 -179.4998 0.3626 0.1649 -179.8563 -179.4912 0.4876 0.1485 -179.9247 -179.8828 0.0439 0.1481 179.9891 -179.6878 0.1532 -0.1134 -179.9219 179.6613 -0.1471 -0.1179 179.8611 -179.9822 -0.0032 -0.0477 -179.9739 179.7937 -0.1325 -0.2537 179.9065 179.645 -0.1948 0.2107 -179.9823 -179.6504 0.1566 0.0199 -179.9591 -179.9588 0.0623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 23436 NPrTT= 121962 LenC2= 19423 LenP2D= 59620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 3.24D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00314 0.00541 0.00683 0.01213 0.01214 0.01229 0.01422 0.01432 0.01553 0.01582 0.01686 0.01721 0.01807 0.01824 0.02028 0.02029 0.02031 0.02032 0.02071 0.02075 0.02077 0.02079 0.02081 0.02082 0.02083 0.02084 0.02135 0.02135 0.02137 0.02139 0.02171 0.02174 0.02174 0.02185 0.02199 0.02200 0.02205 0.02233 0.02702 0.03159 0.04020 0.04214 0.04799 0.06078 0.07393 0.08314 0.09882 0.10451 0.12887 0.12966 0.14338 0.15988 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16010 0.16020 0.18503 0.21188 0.21559 0.21969 0.22000 0.22001 0.22001 0.22599 0.22603 0.22647 0.22669 0.24086 0.24505 0.24524 0.24591 0.25013 0.25103 0.27689 0.28163 0.28656 0.28713 0.31079 0.34129 0.34210 0.34825 0.34849 0.34862 0.34873 0.34897 0.34918 0.34924 0.34932 0.34938 0.34967 0.35005 0.35066 0.35102 0.35150 0.35167 0.35180 0.35652 0.36433 0.36440 0.37700 0.39093 0.39174 0.40309 0.41333 0.41383 0.41434 0.41439 0.42281 0.43296 0.43332 0.43361 0.45268 0.45692 0.45747 0.45755 0.46976 0.47005 0.47035 0.47240 0.48279 0.48299 0.48321 0.49744 0.50973 0.51465 1.04899 RFO step: Lambda=-1.55936381D-07. 1 2 3 0.00255135 0.00000196 0.00000000 0.00000073 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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-0.00012 -0.00022 -0.00017 -0.00012 -0.00007 0.00015 0.00014 0.00003 0.00003 0.00003 -0.00004 0.00002 -0.00005 -0.00011 -0.00014 -0.00009 -0.00012 0.00010 0.00007 0.00018 0.00014 0.00001 -0.00004 0.00005 0.00000 -0.00009 -0.00005 -0.00014 -0.00010 0.00007 0.00008 0.00013 0.00014 -0.00006 -0.00012 0.00004 -0.00002 0.00002 0.00012 -0.00019 -0.00010 -0.00002 -0.00006 0.00004 0.00000 0.00002 0.00005 0.00002 0.00006 0.00002 0.00006 0.00005 0.00009 -0.00001 -0.00006 0.00002 -0.00003 0.00001 0.00005 -0.00003 0.00001 -0.00003 -0.00004 -0.00004 -0.00005 0.00006 0.00002 0.00012 0.00009 -0.00005 0.00000 -0.00014 -0.00010 0.00005 0.00000 0.00008 0.00004 -0.00002 -0.00001 -0.00005 -0.00004 2.82702 1.87829 2.82412 1.87775 2.91483 2.90233 2.78621 2.90206 2.91640 2.78640 2.69060 2.64921 2.68947 2.64612 2.68910 2.64608 2.69111 2.64923 2.79515 2.66384 2.66420 2.79580 2.66437 2.66406 2.33336 2.68166 2.07167 2.68111 2.06852 2.68093 2.06832 2.68215 2.07174 2.67697 2.07049 2.67639 2.07039 2.67656 2.07047 2.67715 2.07050 2.67624 2.07003 2.67667 2.07014 2.67710 2.07011 2.67631 2.07018 2.07070 2.07081 2.07089 2.07071 1.87807 1.87955 1.94914 1.85226 1.91279 1.78011 1.96592 1.99819 1.85359 1.94910 1.91575 1.77978 1.99379 1.96614 1.92293 2.24309 2.11693 1.92573 2.23841 2.11877 1.92658 2.23609 2.12028 1.92254 2.24385 2.11656 1.89608 2.09668 2.29039 1.89840 2.09668 2.28811 1.89802 2.09651 2.28866 1.89636 2.09651 2.29028 2.06972 2.11494 2.09838 2.06830 2.10624 2.10859 2.06673 2.10575 2.11068 2.07029 2.11421 2.09862 2.07319 2.11251 2.09748 2.07215 2.11289 2.09815 2.07138 2.11325 2.09855 2.07362 2.11234 2.09722 2.10134 2.09135 2.09046 2.10231 2.09157 2.08930 2.10295 2.09086 2.08937 2.10105 2.09171 2.09042 2.10839 2.08860 2.08618 2.10816 2.08859 2.08643 2.10852 2.08841 2.08626 2.10824 2.08871 2.08623 3.11115 3.12932 3.10809 3.16111 -1.20586 -3.13176 0.98511 -3.08058 1.27640 -0.91704 1.83596 -2.35816 -0.33864 -2.28079 -0.19173 1.82780 -0.23972 1.84934 -2.41432 -1.91897 1.19916 0.05246 -3.11259 2.20289 -0.96216 1.99946 -1.11653 -0.04315 3.12404 -2.17156 0.99563 -1.99918 1.11914 0.04377 -3.12110 2.16989 -0.99498 1.92113 -1.19721 -0.05164 3.11320 -2.19669 0.96816 -0.04367 3.10657 3.11941 -0.01354 -3.09816 0.06172 0.01766 -3.10564 0.01982 -3.12186 3.13786 -0.00381 3.11527 -0.01478 0.00180 -3.12825 -0.02158 3.12118 3.14148 0.00106 -3.11479 0.01940 0.00121 3.13541 0.04179 -3.10829 -3.12108 0.01203 3.10070 -0.05281 -0.01534 3.11433 0.01497 -3.12653 -3.13657 0.00512 0.00048 3.13829 -3.13021 0.00759 0.00246 -3.13841 -3.13924 0.00308 -0.01272 3.13864 3.12753 -0.00430 -0.00218 3.13930 3.14088 -0.00083 -0.00075 -3.13933 3.13015 -0.00843 -0.00909 3.14121 3.11439 -0.01849 0.00147 -3.13916 3.13150 -0.00912 -0.00233 3.13897 -3.13651 0.00479 0.00770 -3.13863 -3.12208 0.01478 0.00793 -3.14090 -3.12991 0.00445 0.00078 -3.14101 -3.14154 -0.00014 0.00106 -3.14096 -3.14042 0.00075 -0.00676 3.13986 3.13186 -0.00472 -0.00366 -3.13803 3.12923 -0.00514 -0.00278 3.13900 3.13784 -0.00356 0.00122 -3.13995 -3.14008 0.00194 0.00331 3.13989 -3.13355 0.00303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000017 0.009293 0.002551 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.246763e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 30 3 39 4 40 5 6 13 7 8 14 9 15 10 16 11 17 12 18 10 19 20 12 21 22 14 23 31 24 32 25 33 26 34 27 35 28 36 29 37 30 38 27 41 28 42 29 43 30 44 45 46 47 48 1.4961 0.994 1.4946 0.9937 1.5424 1.5359 1.4743 1.5358 1.5433 1.4744 1.4239 1.4019 1.4233 1.4002 1.4231 1.4002 1.4241 1.4019 1.4791 1.4096 1.4098 1.4795 1.4099 1.4097 1.2348 1.4192 1.0963 1.4189 1.0946 1.4188 1.0945 1.4194 1.0963 1.4167 1.0957 1.4164 1.0956 1.4165 1.0957 1.4168 1.0957 1.4161 1.0954 1.4163 1.0955 1.4166 1.0955 1.4162 1.0955 1.0958 1.0958 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 4 1 1 1 5 5 6 2 2 2 7 7 8 3 3 9 3 3 10 4 4 11 4 4 12 5 5 10 6 6 9 7 7 12 8 8 11 5 5 23 6 6 24 7 7 25 8 8 26 9 9 27 10 10 28 11 11 29 12 12 30 15 15 27 16 16 28 17 17 29 18 18 30 19 19 23 20 20 24 21 21 25 22 22 26 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 39 40 5 6 13 6 13 13 7 8 14 8 14 14 9 15 15 10 16 16 11 17 17 12 18 18 10 19 19 9 20 20 12 21 21 11 22 22 23 31 31 24 32 32 25 33 33 26 34 34 27 35 35 28 36 36 29 37 37 30 38 38 27 41 41 28 42 42 29 43 43 30 44 44 23 45 45 24 46 46 25 47 47 26 48 48 107.6035 107.6901 111.6558 106.1134 109.5927 101.9949 112.657 114.5024 106.1923 111.6592 109.7715 101.9749 114.2427 112.6608 110.1743 128.524 121.2881 110.3343 128.2573 121.3923 110.3828 128.1231 121.4806 110.1536 128.566 121.2669 108.6388 120.1321 131.2267 108.7687 120.1334 131.0979 108.7479 120.1219 131.1302 108.6536 120.1225 131.2216 118.5878 121.1858 120.218 118.5075 120.6904 120.7988 118.4172 120.6611 120.9204 118.6213 121.145 120.2301 118.7864 121.0435 120.1698 118.7266 121.0659 120.2075 118.6831 121.0879 120.2291 118.8112 121.0327 120.1559 120.3985 119.8139 119.7857 120.4546 119.8252 119.7202 120.4906 119.7854 119.724 120.3813 119.8344 119.7837 120.7995 119.6602 119.539 120.7853 119.6595 119.5552 120.8064 119.6481 119.5455 120.791 119.6665 119.5419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 A88 A89 3 4 3 13 14 13 14 13 14 31 34 31 -1 -1 -2 178.2961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.3259 178.1002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 39 39 39 40 40 40 1 1 1 5 5 5 6 6 6 1 1 6 6 13 13 1 1 5 5 13 13 2 2 8 8 14 14 2 2 7 7 14 14 3 3 15 15 3 3 9 9 3 3 16 16 3 3 10 10 4 4 17 17 4 4 11 11 4 4 18 18 4 4 12 12 5 5 19 19 5 5 10 10 6 6 9 9 7 7 21 21 7 7 12 12 8 8 11 11 5 5 31 31 6 6 32 32 7 7 33 33 8 8 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 10 10 10 10 19 19 19 19 20 20 20 20 12 12 12 12 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 5 6 13 7 8 14 2 7 8 2 7 8 2 7 8 9 15 9 15 9 15 10 16 10 16 10 16 11 17 11 17 11 17 12 18 12 18 12 18 10 19 10 19 23 31 23 31 9 20 9 20 24 32 24 32 12 21 12 21 25 33 25 33 11 22 11 22 26 34 26 34 6 20 6 20 27 35 27 35 28 36 28 36 8 22 8 22 29 37 29 37 30 38 30 38 27 41 27 41 28 42 28 42 29 43 29 43 30 44 30 44 23 45 23 45 24 46 24 46 25 47 25 47 26 48 26 48 19 45 19 45 20 46 20 46 21 47 21 47 22 48 22 -69.0424 -179.3742 56.4974 -176.5922 73.056 -52.6243 105.0792 -135.2555 -19.5086 -130.7841 -11.1187 104.6282 -13.832 105.8333 -138.4198 -109.9148 68.7397 3.0174 -178.3281 126.2565 -55.089 114.5201 -64.0149 -2.4852 178.9798 -124.4652 56.9997 -114.5051 64.1586 2.5257 -178.8106 124.3588 -56.9775 110.0365 -68.6248 -2.9771 178.3616 -125.8927 55.446 -2.5087 177.9861 178.7231 -0.7821 -177.5089 3.5452 1.0132 -177.9327 1.1451 -178.8632 179.7975 -0.2108 178.4899 -0.8607 0.0992 -179.2514 -1.2482 178.8211 179.9845 0.0537 -178.4581 1.1212 0.0731 179.6524 2.4068 -178.0821 -178.8178 0.6933 177.6488 -3.034 -0.8809 178.4363 0.8558 -179.1346 -179.7132 0.2964 0.0338 179.8187 -179.3428 0.4421 0.1348 -179.8215 -179.8757 0.168 -0.7292 179.833 179.1913 -0.2465 -0.1196 179.8713 179.9674 -0.0417 -0.0468 -179.8751 179.3373 -0.491 -0.5172 179.9852 178.4392 -1.0584 0.0828 -179.867 179.4327 -0.5171 -0.1326 179.8528 -179.7107 0.2746 0.4405 -179.833 -178.8831 0.8434 0.4532 -179.9634 -179.3337 0.2497 0.0453 -179.9629 -179.998 -0.0062 0.0603 -179.9668 -179.9307 0.0422 -0.3857 179.9026 179.4442 -0.2675 -0.2133 -179.7972 179.2844 -0.2995 -0.1564 179.8517 179.7935 -0.1984 0.0671 -179.9058 -179.9182 0.1089 0.1906 179.9026 -179.5359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 368.29839999999973 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3.231119 5.493048 6.603250 0.000000 5.116206 3.291642 5.215116 2.654111 6.262312 6.247678 3.772981 1.401865 7.500483 7.489521 3.694544 2.462888 4.035014 3.205119 6.391630 6.362048 5.126089 0.000000 4.648158 7.859531 3.768831 7.109819 2.455491 3.743179 7.284339 8.107395 1.409582 2.631134 8.285847 8.753187 4.785524 5.797878 2.859652 5.027662 6.938533 8.674327 0.000000 4.589773 7.311287 3.764653 7.147906 3.741689 2.455150 7.780007 8.313574 2.629966 1.409773 9.050119 9.343665 4.792948 5.830801 5.026974 2.860460 7.514808 8.653753 3.334814 0.000000 7.858567 4.589838 7.110803 3.764942 7.236406 8.185247 2.454914 3.742578 8.299393 8.819575 1.409863 2.630695 5.811647 4.788813 6.794798 8.811177 2.861903 5.027740 8.915425 9.976405 0.000000 7.196775 4.649420 7.065969 3.769606 7.649639 8.299108 3.743103 2.455699 8.964963 9.310440 2.631499 1.409699 5.794041 4.783726 7.310364 8.699925 5.028454 2.859316 9.872814 10.569251 3.335792 0.000000 4.551191 7.578276 3.907072 6.448334 2.425526 4.756417 6.406003 7.118824 2.820651 4.278254 7.053532 7.473146 4.534594 5.311357 1.419168 6.154639 6.267778 7.737548 2.463112 5.421744 7.535633 8.400865 0.000000 4.406173 6.356533 3.897031 6.562089 4.753691 2.422846 7.561074 7.619467 4.276907 2.818946 8.833357 8.867220 4.563625 5.406645 6.153505 1.418887 7.571302 7.699044 5.421300 2.462862 9.971344 10.038309 6.995119 0.000000 7.675117 4.405209 6.541877 3.895141 6.475670 7.286524 2.421611 4.753119 7.193304 7.647722 2.818711 4.276792 5.378662 4.555975 6.250763 7.944689 1.418793 6.152943 7.677533 8.608057 2.463397 5.421739 6.802251 8.873632 0.000000 6.140706 4.552531 6.419415 3.908721 7.380249 7.538011 4.757075 2.426174 8.686473 8.767179 4.279194 2.821169 5.324447 4.537176 7.340153 7.676370 6.155141 1.419421 9.807143 9.968885 5.422976 2.463123 8.639493 9.026019 6.995306 0.000000 5.099812 8.239322 4.334114 7.283108 2.806579 4.741174 7.266410 8.137508 2.432517 3.865930 8.081404 8.587732 5.177087 6.069317 2.460356 6.110518 6.941314 8.767313 1.416684 4.728176 8.560953 9.610606 1.416130 6.684750 7.491398 9.775173 0.000000 4.995574 7.268745 4.326930 7.360163 4.739099 2.805060 8.163853 8.516082 3.864582 2.431670 9.473260 9.666729 5.194027 6.133795 6.109611 2.460988 7.977809 8.733558 4.727904 1.416381 10.497624 10.887783 6.684949 1.416346 9.171563 10.072476 6.101674 0.000000 8.290180 4.994518 7.328039 4.325843 7.272472 8.258890 2.803905 4.739126 8.154162 8.706429 2.431279 3.864802 6.108504 5.187830 6.852940 8.940197 2.461547 6.109640 8.627574 9.766334 1.416472 4.728731 7.410156 9.977221 1.416573 6.685684 8.278178 10.350287 0.000000 7.098215 5.101763 7.241784 4.335536 8.000124 8.459943 4.741567 2.807202 9.346939 9.590553 3.866665 2.433012 6.073450 5.177267 7.751905 8.736937 6.111334 2.460397 10.351544 10.843086 4.729322 1.416780 8.939776 10.098479 6.685226 1.416167 10.158722 11.060944 6.102591 0.000000 3.340486 6.056492 2.943269 4.763054 2.181435 4.323879 4.931463 5.147558 3.461194 4.537484 5.414570 5.547024 3.116586 3.704378 1.096292 5.572972 5.232354 5.655662 3.955682 5.921573 6.121075 6.385709 2.186768 6.746385 5.956632 6.480351 3.453314 6.888736 6.359851 6.806870 0.000000 3.132156 4.799645 2.921957 4.930997 4.313200 2.173309 6.188572 5.739102 4.530920 3.455516 7.307698 7.079879 3.168273 3.848410 5.563672 1.094618 6.563223 5.624336 5.915795 3.955035 8.581586 8.138964 6.738724 2.191329 7.957788 6.910821 6.882031 3.456254 8.855322 8.054315 5.814593 0.000000 6.206692 3.133058 4.933134 2.918710 5.102378 5.385364 2.172892 4.311339 5.654249 5.803313 3.455788 4.530203 3.819578 3.157381 5.330549 5.906144 1.094511 5.561621 6.366427 6.658783 3.956393 5.915432 6.080517 6.746659 2.192446 6.737503 6.554992 7.081989 3.457434 6.881423 5.279332 5.972155 0.000000 4.535748 3.335610 4.768349 2.943782 6.002969 5.645528 4.324009 2.181045 7.157741 6.973043 4.537946 3.461119 3.734748 3.125126 6.341387 5.593912 5.572058 1.096330 8.420898 8.065113 5.922274 3.955504 7.740841 6.906583 6.745330 2.187159 8.664913 8.023884 6.888493 3.453575 5.727327 4.764023 5.811533 0.000000 5.490417 8.616093 4.618820 7.986089 3.455804 4.280745 8.153087 9.062359 2.186387 2.954530 9.218847 9.736672 5.667312 6.683174 3.955259 5.414573 7.701068 9.633668 1.095663 3.176739 9.823695 10.893531 3.454045 5.529680 8.414308 10.806399 2.183492 4.586269 9.444138 11.381849 5.051200 6.401708 7.032843 9.331858 0.000000 5.454764 8.213555 4.615864 8.006743 4.279062 3.455501 8.503021 9.205739 2.952697 2.186753 9.768977 10.160313 5.668910 6.700927 5.413152 3.956047 8.111566 9.616119 3.176141 1.095613 10.599511 11.399346 5.529326 3.454122 9.094761 10.922032 4.585881 2.183582 10.282539 11.739013 6.405391 5.050627 7.234783 9.075367 2.665671 0.000000 8.590404 5.455046 7.963139 4.616676 8.076305 9.116292 3.455470 4.280527 9.201333 9.776146 2.187103 2.954010 6.683461 5.665630 7.526446 9.750631 3.957533 5.414512 9.788854 10.972015 1.095656 3.177889 8.235297 10.952367 3.454777 5.531202 9.339629 11.507097 2.183932 4.587711 6.759482 9.474614 5.052032 6.406780 10.727426 11.598743 0.000000 8.119601 5.491593 7.936501 4.619407 8.382221 9.202239 4.280497 3.455987 9.694127 10.138343 2.954613 2.186382 6.675229 5.664666 7.911954 9.672785 5.415636 3.954937 10.505093 11.411262 3.177566 1.095668 8.888839 11.003033 5.530452 3.453997 10.131813 11.796144 4.587339 2.183434 6.961862 9.158530 6.401892 5.051068 11.530759 12.194680 2.667313 0.000000 0.993956 5.668812 2.031207 4.702017 2.752949 3.288203 5.669285 4.855043 3.914169 4.164915 6.263646 5.833078 2.573583 3.442831 3.099851 4.060734 6.355846 4.691116 5.015477 5.454462 7.404964 6.566091 4.402613 5.371165 7.482939 5.574961 5.200714 5.948865 7.943409 6.444178 2.845410 3.960257 6.260083 4.256334 5.959544 6.263561 8.047929 7.450184 0.000000 5.259879 0.993663 4.699874 2.030667 5.886840 5.050601 3.287605 2.785742 6.685969 6.241842 4.184047 3.949659 3.422815 2.548511 6.524165 4.798241 4.042729 3.141608 7.937997 7.074959 5.471448 5.061204 7.805037 5.837808 5.359310 4.453427 8.426651 6.887353 5.951697 5.253320 6.242435 4.130075 3.926491 2.873014 8.673253 8.047693 6.288541 6.004156 5.387596 0.000000 5.348946 8.162611 4.821022 6.927008 3.420451 5.794598 6.727986 7.455992 3.916002 5.371979 7.185317 7.626166 5.293998 5.929632 2.181699 7.185720 6.609265 8.106586 3.451249 6.511537 7.511920 8.438277 1.095419 8.071792 6.958745 8.877016 2.178661 7.780253 7.396788 9.027719 2.515610 7.709979 6.572616 8.230583 4.352450 6.581005 8.101471 8.810827 5.035777 8.461552 0.000000 5.184572 6.670433 4.810790 7.072204 5.792206 3.418091 8.153673 8.082136 5.370805 3.914370 9.419255 9.382990 5.330047 6.046550 7.185011 2.181619 8.210561 8.061971 6.511162 3.450635 10.598497 10.524740 8.072097 1.095480 9.541803 9.368860 7.780218 2.178198 10.641370 10.507386 7.718452 2.524238 7.383458 7.197778 6.581291 4.352141 11.573442 11.520336 6.139870 6.051182 9.142998 0.000000 8.299177 5.183742 7.055821 4.808609 6.847126 7.658117 3.416893 5.791472 7.381058 7.847490 3.914117 5.370657 6.015551 5.321582 6.646955 8.339153 2.181089 7.184272 7.721152 8.693030 3.451089 6.511634 7.022052 9.139643 1.095461 8.072171 7.547685 9.298147 2.178428 7.780679 6.500068 8.465239 2.525409 7.717106 8.351784 9.071015 4.352738 6.582188 8.181065 6.120790 7.179730 9.822407 0.000000 6.410544 5.349556 6.902648 4.822789 7.948658 7.966274 5.795409 3.421171 9.240174 9.248057 5.373035 3.916614 5.948689 5.298318 7.964774 8.001409 7.186244 2.182214 10.400707 10.418140 6.512888 3.451369 9.288419 9.330538 8.072048 1.095498 10.410848 10.443205 7.781110 2.178738 7.118539 7.161380 7.708654 2.516441 11.389992 11.401939 6.583018 4.352494 5.855689 5.085962 9.546080 9.601004 9.143119 0.000000 6.161502 9.227897 5.428787 8.262734 3.902296 5.774251 8.129703 9.114703 3.426812 4.790051 8.896681 9.477022 6.250726 7.101361 3.448760 7.120868 7.710508 9.785969 2.178095 5.476219 9.253553 10.474810 2.176285 7.595246 8.116769 10.759313 1.095771 6.884031 8.878122 11.074433 4.352439 7.932296 7.338021 9.723514 2.509581 5.145359 9.998024 10.928017 6.236399 9.459055 2.500525 8.686838 8.070947 11.410491 0.000000 6.056546 8.149803 5.421793 8.344050 5.772320 3.900828 9.121647 9.531996 4.788707 3.426266 10.459175 10.686299 6.266783 7.167546 7.119961 3.449316 8.863141 9.747256 5.476050 2.177863 11.460126 11.922799 7.595453 2.176702 10.025860 11.093463 6.884111 1.095829 11.252116 12.098089 7.938651 4.356940 7.917257 9.014491 5.145826 2.509892 12.487212 12.831255 7.018946 7.757513 8.686926 2.499979 10.080454 11.446890 7.570002 0.000000 9.285273 6.055231 8.308712 5.420774 8.137201 9.237534 3.899715 5.772597 8.972242 9.599057 3.425990 4.789229 7.140841 6.260622 7.622391 9.961021 3.449691 7.120276 9.324297 10.636338 2.177857 5.477349 8.033833 10.966490 2.176838 7.596575 8.879596 11.272779 1.095873 6.885491 7.142145 9.915259 4.358161 7.938695 10.109196 11.086045 2.510193 5.147471 8.914858 7.022239 7.913775 11.647641 2.500119 8.688198 9.378316 12.152129 0.000000 7.969388 6.163511 8.217075 5.430196 8.947792 9.462710 5.774565 3.902924 10.318251 10.595533 4.790669 3.427265 7.105629 6.250930 8.629065 9.736052 7.121750 3.448904 11.296813 11.862374 5.477272 2.178252 9.780429 11.104482 7.595821 2.176354 11.043297 12.082706 6.885030 1.095776 7.640627 9.029102 7.931807 4.352889 12.342944 12.757563 5.147099 2.509556 7.264148 6.291472 9.795709 11.496375 8.687440 2.500617 11.934182 13.123226 7.571538 0.000000 0.2459275 0.0943587 0.0855283 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= 324 324 325 325 325 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 23436 NPrTT= 121962 LenC2= 19275 LenP2D= 59032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 3.47D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 324 324 325 325 325 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1226.11856705883 -1226.24951742344 -0.130950364612 -1226.47318834726 -0.223670923826 -1226.50746684326 -0.034278495997 -1226.52197243804 -0.014505594779 -1226.52499827915 -0.003025841113 -1226.52506675541 -0.000068476252 -1226.52508114266 -0.000014387251 -1226.52522676858 -0.000145625920 -1226.52525620167 -0.000029433093 -1226.52523726470 0.000018936971 -1226.52525758154 -0.000020316837 -1226.52525864388 -0.000001062344 -1226.52525864642 -0.000000002544 -1226.52525864656 -0.000000000137 -1226.52525864670 -0.000000000135 -1226.52525864669 0.000000000009 -1226.52525865 17 1.221633946047e+03 -8.013661687234e+03 2.985816181772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 402653184 MDV= 402421691 LenX= 402421691 LenY= 402308354 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39036560e-01 4.24969937e-01 5.48029738e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008014487 -0.024445647 0.019794656 0.004440911 -0.010044926 -0.030343570 -0.005951704 0.008995953 -0.007538110 0.006949460 0.007212595 0.009934367 -0.009627225 -0.006984735 -0.015787461 -0.001639641 0.018214780 0.004050549 0.008680820 -0.006941819 0.015015482 0.002126332 0.019256880 -0.003924776 0.007451279 -0.014305961 -0.001788928 0.014595162 0.000656334 0.010230749 -0.010181052 -0.014722351 0.000976021 -0.011953139 0.001956041 -0.010622508 -0.038616190 0.001700255 0.010792038 0.038234448 0.002591037 -0.011879658 0.006176211 0.002369200 0.006022907 0.004120410 -0.008017432 -0.002001258 -0.007550223 0.001825632 -0.006190974 -0.003106346 -0.008140247 0.001896233 -0.006105647 0.008187462 0.000492125 -0.009098145 -0.000132435 -0.006220536 0.006341342 0.008982226 -0.000464115 0.008494651 0.000049456 0.005872322 0.009565193 0.003165007 0.009792185 0.005635751 -0.012796017 -0.001811117 -0.009873108 0.002230388 -0.009766999 -0.004897109 -0.013092040 0.002385869 -0.011172885 0.008014552 -0.003767240 -0.011962430 0.006578334 -0.005316595 0.011551326 0.007766920 0.004709413 0.011755433 0.005813924 0.005823179 0.005510276 -0.000444637 0.002302874 0.003003862 -0.002735943 0.000441040 -0.003077676 -0.000769967 -0.001511889 -0.004460578 -0.004007208 0.000112739 -0.004777311 0.001764098 -0.002634119 -0.004338643 0.003865198 -0.001191196 0.004946721 0.001876638 0.002888370 0.004175113 0.003784511 0.001257840 0.005252612 0.003161907 0.005613928 -0.002631483 -0.007418691 0.002325516 0.001326315 0.003423482 0.002718701 -0.000971817 -0.003702626 -0.002532445 -0.001109641 0.003385532 -0.002794996 0.000795629 -0.003728003 0.002618032 -0.001317086 0.003970811 0.000996373 -0.003063635 -0.001249974 -0.002988257 0.001522497 0.004153567 -0.000980733 0.002845444 -0.001272061 0.002993972 0.038616190 0.008858383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1226.53808661209 -1226.53816980518 -0.000083193086 -1226.53816030086 0.000009504324 -1226.53817377154 -0.000013470685 -1226.53838863248 -0.000214860937 -1226.53840685385 -0.000018221376 -1226.53839442472 0.000012429132 -1226.53840765204 -0.000013227319 -1226.53840830578 -0.000000653745 -1226.53840830721 -0.000000001423 -1226.53840830737 -0.000000000159 -1226.53840830757 -0.000000000198 -1226.53840830754 0.000000000020 -1226.53840831 13 1.220247125218e+03 -7.948675833454e+03 2.954081082879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 402653184 MDV= 402421691 LenX= 402421691 LenY= 402308354 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.505243 0.508173 0.514042 0.520598 0.525236 0.531289 0.557925 0.562332 0.582642 0.588257 0.590993 0.592773 0.593872 0.598637 0.601154 0.602540 0.607397 0.608852 0.616166 0.629519 0.637985 0.646052 0.646795 0.663287 0.684502 0.685866 0.690929 0.698391 0.709078 0.713383 0.729734 0.735594 0.756201 0.778267 0.789518 0.816924 0.817420 0.822617 0.833557 0.837381 0.845904 0.851799 0.878356 0.892533 0.896974 0.910446 0.914767 0.920066 0.925926 0.929932 0.936460 0.943563 0.947438 0.954189 0.973456 0.990505 0.991756 0.993525 0.993839 0.996537 0.998086 1.000523 1.016157 1.067001 1.099716 1.123645 1.127785 1.147696 1.151143 1.152110 1.158928 1.168709 1.184580 1.185305 1.207287 1.231614 1.236267 1.243282 1.245134 1.248128 1.269196 1.275128 1.344067 1.349181 1.370675 1.399138 1.417769 1.464243 1.466734 1.477691 1.481451 1.724744 1.733690 22.251217 22.348565 22.445023 22.445765 22.474904 22.518945 22.549520 22.574189 22.576979 22.588028 22.589351 22.613118 22.616756 22.661757 22.665841 22.671340 22.689054 22.706836 22.708188 22.727369 22.729318 22.732450 22.745672 22.789770 22.795128 22.807958 22.810321 22.903720 41.536308 41.540464 29.117574 29.117511 15.958345 15.958357 15.943686 15.952135 15.952126 15.956950 15.951406 15.951888 15.951997 15.951474 15.951427 15.951362 15.954320 15.955823 15.954241 15.956208 15.954786 15.955770 15.954772 15.956235 15.955776 15.955550 15.954740 15.955031 15.954801 15.955513 15.955908 15.954307 2.464148 2.471532 1.551602 1.541953 1.496600 1.496734 1.638921 1.568458 1.645603 1.635167 1.710704 1.633576 1.637413 1.677132 1.677346 1.725794 1.725962 1.448723 1.508498 1.538735 1.526654 1.522589 1.533754 1.443600 1.440867 1.501513 1.236128 1.276384 1.477746 1.231045 1.235953 1.446010 1.434344 1.407345 1.402671 1.345325 1.348763 1.287142 1.290957 1.326279 1.325756 1.450573 1.442047 1.355963 1.373634 1.089327 1.104608 1.518716 1.473244 1.388325 1.382800 1.133548 1.102243 1.561695 1.547379 1.528426 1.513976 1.607250 1.687777 1.116278 1.110982 1.548729 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2.388469 1.714585 1.793711 1.672642 1.884291 2.041943 2.087262 2.147046 1.729218 1.933499 1.894113 1.845312 2.010037 1.836274 1.777954 1.908407 1.894476 1.866067 2.013844 1.986863 1.983215 1.985713 2.057853 2.454147 2.656031 2.349661 3.041486 2.814602 2.100074 1.969581 2.111237 3.455511 3.344448 2.354082 2.505173 2.561370 2.210421 2.358514 2.769681 2.587916 2.405386 2.238956 2.249251 2.450002 2.603452 2.390143 2.374654 2.437638 2.615682 2.604892 2.519784 2.464496 2.789388 2.743074 2.890881 3.022826 2.974314 3.619728 2.931277 3.078133 2.960721 2.808736 2.840636 2.822753 2.707921 2.924309 2.900504 2.957466 2.930576 2.920104 2.860450 2.855761 3.055009 2.869464 2.726419 2.608059 2.658952 2.676997 2.568394 2.570824 2.564846 2.569543 2.820879 2.817500 2.861444 2.725608 2.856533 2.934535 3.087796 2.917186 3.235380 2.900035 2.842048 2.865456 3.300915 3.639591 3.582518 2.951011 2.959779 2.897201 2.904486 5.129189 5.080416 57.407719 57.408183 57.406683 57.406622 57.384698 57.410974 57.402776 57.405035 57.400142 57.401968 57.401651 57.405785 57.405809 57.402301 57.399528 57.411155 57.404885 57.407028 57.408539 57.394315 57.394252 57.393388 57.397618 57.387427 57.387221 57.382317 57.382873 57.453481 105.845707 105.845338 1.220247125218D+03 PT9656.600S 2018-04-11T13:11:22.000+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 O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.410410 -0.405659 -0.275272 -0.270502 0.306125 0.340612 0.329638 0.317747 0.170611 0.167831 0.165379 0.168987 0.056174 0.044346 -0.438330 -0.424558 -0.420959 -0.444256 -0.411522 -0.413752 -0.413481 -0.413745 -0.240436 -0.235632 -0.235921 -0.241504 -0.234907 -0.236747 -0.236469 -0.236432 0.255819 0.260773 0.267265 0.256159 0.245939 0.244700 0.244342 0.246274 0.351231 0.350935 0.232345 0.230658 0.231585 0.232461 0.231272 0.230092 0.229726 0.231469 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0.81413 0.75588 0.53150 0.87267 0.90503 0.82112 0.08335 0.15097 0.12168 1.17442 0.81413 0.75572 0.53170 0.88421 0.88133 0.83359 0.14355 0.01785 0.19433 0.51491 0.23387 0.51468 0.23035 0.51362 0.22367 0.51516 0.23318 0.51580 0.24375 0.51597 0.24388 0.51605 0.24429 0.51578 0.24330 0.48667 0.16255 0.48693 0.16338 0.51548 0.25507 0.51557 0.25661 0.51548 0.25568 0.51549 0.25492 0.51572 0.25638 0.51577 0.25688 0.51583 0.25728 0.51569 0.25606 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 O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.416029 -0.410738 -0.278926 -0.279043 0.327187 0.329642 0.317713 0.338128 0.173101 0.162398 0.160949 0.171301 0.036179 0.024711 -0.431282 -0.413036 -0.409330 -0.437940 -0.399340 -0.400999 -0.400941 -0.401275 -0.237887 -0.236160 -0.236273 -0.238268 -0.229817 -0.230736 -0.230757 -0.230839 0.251219 0.254973 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-0.000023628 0.000010368 -0.000001973 0.000023045 -0.000014088 0.000008034 -0.000014493 -0.000005480 0.000015150 0.000000711 0.000009885 -0.000011141 -0.000015653 0.000001924 -0.000011807 0.000006057 -0.000008290 -0.000015776 -0.000004045 -0.000004036 0.000002423 0.000008841 -0.000004555 -0.000024721 0.000009629 -0.000007264 -0.000023499 0.000009176 -0.000004116 0.000021684 0.000010852 0.000006592 0.000023934 0.000014975 0.000008414 0.000014409 0.000001389 0.000009715 0.000013004 -0.000022154 -0.000000418 -0.000019442 0.000003474 -0.000016227 -0.000009507 -0.000012595 0.000001845 368.29839999999973 AuxInfo=1/0/N:27,28,29,30,23,24,25,26,19,20,21,22,15,16,17,18,13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:48OOCCC3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s5;s6s9;s7;s8s11;s3;s4s13;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19s23;s20s24;s21s25;s22s26;s15;s16;s17;s18;s19;s20;s21;s22;s1;s2;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000291221 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C28H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 368.29839999999973 0 1 AuxInfo=1/0/N:27,28,29,30,23,24,25,26,19,20,21,22,15,16,17,18,13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:48OOCCC3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s5;s6s9;s7;s8s11;s3;s4s13;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19s23;s20s24;s21s25;s22s26;s15;s16;s17;s18;s19;s20;s21;s22;s1;s2;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23519.inp" -scrdir="/scratch/" chk=000291221-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291221 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000149 0.000044 0.057390 0.024990 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.778342e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2547.8092343296 336 792 336 101 101 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 48 48 48 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 0 368.29839999999973 AuxInfo=1/0/N:27,28,29,30,23,24,25,26,19,20,21,22,15,16,17,18,13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:48OOCCC3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s5;s6s9;s7;s8s11;s3;s4s13;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19s23;s20s24;s21s25;s22s26;s15;s16;s17;s18;s19;s20;s21;s22;s1;s2;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.625304 0.000000 1.496123 4.895246 0.000000 4.864218 1.494558 4.182671 0.000000 2.514096 5.879939 1.542432 4.988710 0.000000 2.423396 5.365546 1.535890 5.042360 2.392223 0.000000 5.904855 2.423298 5.028255 1.535755 5.438004 5.927039 0.000000 5.250463 2.513547 4.969385 1.543255 5.814246 6.029685 2.392419 0.000000 3.416327 6.707059 2.433391 6.028470 1.423879 2.359709 6.428233 7.026561 0.000000 3.379461 6.426854 2.429801 6.048881 2.358277 1.423277 6.681736 7.132642 1.479127 0.000000 6.684837 3.379546 6.018057 2.430243 6.370222 7.091666 1.423079 2.358984 7.493193 7.876202 0.000000 6.345073 3.416782 5.994081 2.433981 6.580037 7.149940 2.359523 1.424139 7.825193 8.122580 1.479468 0.000000 2.427221 3.499412 1.474339 2.709066 2.510932 2.531972 3.630471 3.598288 3.543401 3.547833 4.646122 4.636041 0.000000 3.490092 2.428694 2.708497 1.474448 3.593519 3.644975 2.528254 2.511767 4.641378 4.659907 3.544584 3.541470 1.234783 0.000000 3.292043 6.371951 2.652886 5.230548 1.401856 3.772641 5.411826 5.856375 2.462910 3.693985 6.101643 6.359219 3.201141 4.018364 0.000000 3.135565 5.318037 2.642478 5.345111 3.770872 1.400190 6.425265 6.309312 3.694167 2.462192 7.624234 7.567531 3.238538 4.120603 5.126326 0.000000 6.467837 3.135310 5.335383 2.640838 5.493246 6.032567 1.400171 3.770648 6.247620 6.537952 2.463066 3.694594 4.095986 3.231119 5.493048 6.603249 0.000000 5.116205 3.291641 5.215116 2.654110 6.262311 6.247678 3.772979 1.401865 7.500483 7.489520 3.694544 2.462888 4.035013 3.205118 6.391630 6.362048 5.126088 0.000000 4.648159 7.859532 3.768830 7.109820 2.455492 3.743179 7.284339 8.107396 1.409582 2.631135 8.285847 8.753187 4.785525 5.797877 2.859652 5.027662 6.938533 8.674327 0.000000 4.589773 7.311286 3.764653 7.147906 3.741689 2.455149 7.780007 8.313573 2.629966 1.409773 9.050119 9.343665 4.792947 5.830801 5.026975 2.860459 7.514807 8.653752 3.334814 0.000000 7.858567 4.589838 7.110803 3.764941 7.236406 8.185247 2.454914 3.742577 8.299393 8.819576 1.409862 2.630695 5.811647 4.788813 6.794798 8.811177 2.861903 5.027739 8.915425 9.976405 0.000000 7.196775 4.649420 7.065969 3.769606 7.649639 8.299108 3.743102 2.455699 8.964963 9.310440 2.631499 1.409699 5.794041 4.783727 7.310364 8.699925 5.028453 2.859317 9.872814 10.569251 3.335791 0.000000 4.551192 7.578276 3.907072 6.448334 2.425527 4.756418 6.406003 7.118824 2.820652 4.278255 7.053532 7.473146 4.534595 5.311357 1.419168 6.154639 6.267778 7.737548 2.463113 5.421745 7.535633 8.400865 0.000000 4.406173 6.356533 3.897031 6.562089 4.753692 2.422846 7.561074 7.619467 4.276907 2.818946 8.833357 8.867220 4.563625 5.406645 6.153505 1.418887 7.571302 7.699043 5.421301 2.462862 9.971344 10.038309 6.995120 0.000000 7.675117 4.405209 6.541877 3.895141 6.475670 7.286524 2.421612 4.753118 7.193304 7.647722 2.818711 4.276792 5.378662 4.555975 6.250763 7.944688 1.418793 6.152943 7.677533 8.608057 2.463398 5.421739 6.802251 8.873631 0.000000 6.140705 4.552530 6.419415 3.908720 7.380249 7.538011 4.757074 2.426174 8.686472 8.767179 4.279194 2.821169 5.324447 4.537176 7.340153 7.676370 6.155141 1.419422 9.807142 9.968884 5.422975 2.463123 8.639493 9.026018 6.995306 0.000000 5.099812 8.239322 4.334114 7.283108 2.806578 4.741174 7.266410 8.137507 2.432517 3.865930 8.081403 8.587732 5.177087 6.069316 2.460356 6.110518 6.941314 8.767311 1.416684 4.728177 8.560952 9.610605 1.416130 6.684751 7.491397 9.775172 0.000000 4.995574 7.268745 4.326930 7.360163 4.739099 2.805059 8.163853 8.516082 3.864582 2.431670 9.473260 9.666729 5.194026 6.133795 6.109611 2.460988 7.977808 8.733557 4.727904 1.416380 10.497623 10.887783 6.684949 1.416346 9.171562 10.072475 6.101673 0.000000 8.290181 4.994518 7.328040 4.325844 7.272473 8.258890 2.803906 4.739127 8.154162 8.706429 2.431278 3.864802 6.108505 5.187830 6.852941 8.940197 2.461548 6.109640 8.627574 9.766334 1.416473 4.728731 7.410156 9.977222 1.416574 6.685684 8.278177 10.350287 0.000000 7.098215 5.101762 7.241784 4.335536 8.000124 8.459943 4.741566 2.807201 9.346939 9.590553 3.866666 2.433012 6.073450 5.177267 7.751905 8.736937 6.111334 2.460397 10.351545 10.843086 4.729322 1.416780 8.939776 10.098478 6.685226 1.416167 10.158722 11.060944 6.102591 0.000000 3.340486 6.056492 2.943269 4.763054 2.181435 4.323879 4.931463 5.147557 3.461195 4.537484 5.414569 5.547024 3.116586 3.704377 1.096292 5.572972 5.232353 5.655661 3.955682 5.921573 6.121074 6.385708 2.186769 6.746385 5.956632 6.480350 3.453314 6.888736 6.359851 6.806870 0.000000 3.132156 4.799645 2.921957 4.930997 4.313200 2.173309 6.188572 5.739102 4.530920 3.455516 7.307698 7.079879 3.168273 3.848410 5.563672 1.094618 6.563223 5.624335 5.915795 3.955034 8.581586 8.138965 6.738724 2.191328 7.957788 6.910820 6.882030 3.456254 8.855322 8.054315 5.814593 0.000000 6.206691 3.133058 4.933134 2.918710 5.102377 5.385363 2.172892 4.311339 5.654249 5.803312 3.455788 4.530203 3.819577 3.157381 5.330549 5.906143 1.094511 5.561620 6.366427 6.658782 3.956394 5.915432 6.080517 6.746658 2.192446 6.737502 6.554992 7.081988 3.457435 6.881423 5.279331 5.972155 0.000000 4.535747 3.335610 4.768350 2.943782 6.002969 5.645529 4.324008 2.181046 7.157741 6.973043 4.537947 3.461119 3.734749 3.125127 6.341388 5.593912 5.572058 1.096330 8.420898 8.065113 5.922274 3.955504 7.740841 6.906583 6.745330 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4.587711 6.759482 9.474615 5.052032 6.406780 10.727426 11.598744 0.000000 8.119601 5.491593 7.936502 4.619407 8.382221 9.202239 4.280496 3.455987 9.694127 10.138344 2.954613 2.186382 6.675229 5.664667 7.911955 9.672785 5.415636 3.954937 10.505093 11.411262 3.177566 1.095668 8.888839 11.003033 5.530452 3.453997 10.131813 11.796144 4.587340 2.183434 6.961862 9.158530 6.401892 5.051068 11.530759 12.194680 2.667313 0.000000 0.993956 5.668811 2.031208 4.702017 2.752949 3.288204 5.669285 4.855042 3.914169 4.164915 6.263646 5.833077 2.573584 3.442830 3.099851 4.060734 6.355845 4.691116 5.015478 5.454462 7.404963 6.566090 4.402613 5.371166 7.482938 5.574960 5.200714 5.948865 7.943409 6.444178 2.845410 3.960258 6.260082 4.256334 5.959545 6.263561 8.047929 7.450184 0.000000 5.259879 0.993663 4.699875 2.030668 5.886840 5.050602 3.287605 2.785742 6.685969 6.241842 4.184047 3.949659 3.422815 2.548512 6.524165 4.798241 4.042729 3.141607 7.937998 7.074959 5.471448 5.061204 7.805038 5.837808 5.359310 4.453426 8.426651 6.887353 5.951698 5.253319 6.242435 4.130076 3.926491 2.873014 8.673253 8.047694 6.288542 6.004156 5.387596 0.000000 5.348946 8.162610 4.821021 6.927007 3.420451 5.794597 6.727986 7.455991 3.916001 5.371979 7.185317 7.626167 5.293998 5.929631 2.181698 7.185719 6.609264 8.106586 3.451248 6.511537 7.511920 8.438277 1.095418 8.071792 6.958745 8.877016 2.178660 7.780252 7.396788 9.027720 2.515610 7.709978 6.572616 8.230583 4.352450 6.581004 8.101471 8.810827 5.035777 8.461552 0.000000 5.184572 6.670433 4.810790 7.072204 5.792207 3.418092 8.153674 8.082136 5.370805 3.914370 9.419255 9.382991 5.330047 6.046550 7.185012 2.181619 8.210561 8.061971 6.511162 3.450635 10.598497 10.524741 8.072098 1.095480 9.541803 9.368860 7.780218 2.178199 10.641371 10.507386 7.718452 2.524238 7.383458 7.197779 6.581291 4.352141 11.573443 11.520336 6.139870 6.051182 9.142998 0.000000 8.299177 5.183742 7.055821 4.808610 6.847126 7.658116 3.416893 5.791472 7.381058 7.847490 3.914116 5.370658 6.015551 5.321582 6.646955 8.339152 2.181089 7.184271 7.721152 8.693029 3.451090 6.511634 7.022052 9.139643 1.095461 8.072171 7.547684 9.298147 2.178428 7.780679 6.500068 8.465239 2.525409 7.717106 8.351783 9.071015 4.352739 6.582189 8.181065 6.120791 7.179730 9.822407 0.000000 6.410543 5.349556 6.902648 4.822789 7.948658 7.966274 5.795408 3.421170 9.240174 9.248057 5.373035 3.916614 5.948689 5.298318 7.964774 8.001408 7.186243 2.182214 10.400707 10.418139 6.512888 3.451369 9.288418 9.330537 8.072048 1.095499 10.410847 10.443204 7.781110 2.178738 7.118538 7.161380 7.708654 2.516440 11.389991 11.401939 6.583019 4.352494 5.855688 5.085961 9.546080 9.601004 9.143119 0.000000 6.161503 9.227898 5.428786 8.262735 3.902297 5.774251 8.129704 9.114703 3.426812 4.790051 8.896681 9.477022 6.250726 7.101361 3.448761 7.120868 7.710508 9.785968 2.178095 5.476219 9.253553 10.474810 2.176286 7.595246 8.116769 10.759313 1.095772 6.884031 8.878123 11.074434 4.352439 7.932296 7.338021 9.723515 2.509581 5.145359 9.998025 10.928017 6.236399 9.459056 2.500525 8.686838 8.070947 11.410491 0.000000 6.056545 8.149803 5.421792 8.344050 5.772320 3.900827 9.121647 9.531996 4.788707 3.426266 10.459174 10.686298 6.266782 7.167545 7.119960 3.449316 8.863141 9.747255 5.476050 2.177862 11.460125 11.922798 7.595453 2.176702 10.025859 11.093462 6.884111 1.095829 11.252116 12.098088 7.938650 4.356939 7.917256 9.014490 5.145826 2.509892 12.487212 12.831254 7.018946 7.757513 8.686926 2.499978 10.080454 11.446889 7.570002 0.000000 9.285273 6.055231 8.308712 5.420774 8.137201 9.237534 3.899715 5.772597 8.972242 9.599057 3.425989 4.789229 7.140840 6.260622 7.622390 9.961020 3.449691 7.120275 9.324296 10.636338 2.177858 5.477348 8.033832 10.966490 2.176838 7.596575 8.879595 11.272778 1.095872 6.885491 7.142145 9.915259 4.358161 7.938695 10.109195 11.086045 2.510193 5.147471 8.914857 7.022239 7.913775 11.647641 2.500119 8.688198 9.378317 12.152128 0.000000 7.969387 6.163511 8.217075 5.430195 8.947792 9.462710 5.774565 3.902923 10.318251 10.595533 4.790669 3.427265 7.105629 6.250930 8.629065 9.736052 7.121750 3.448904 11.296813 11.862373 5.477272 2.178253 9.780429 11.104482 7.595821 2.176354 11.043296 12.082705 6.885030 1.095776 7.640626 9.029102 7.931807 4.352889 12.342944 12.757563 5.147099 2.509556 7.264147 6.291472 9.795709 11.496375 8.687440 2.500617 11.934182 13.123225 7.571538 0.000000 C28H18O2 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 0 368.29839999999973 AuxInfo=1/0/N:27,28,29,30,23,24,25,26,19,20,21,22,15,16,17,18,13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:48OOCCC3C3C3C3C3C3C3C3C2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s5;s6s9;s7;s8s11;s3;s4s13;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19s23;s20s24;s21s25;s22s26;s15;s16;s17;s18;s19;s20;s21;s22;s1;s2;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2459275 0.0943587 0.0855283 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= 23436 NPrTT= 121962 LenC2= 19275 LenP2D= 59032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 3.47D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 325 325 325 325 325 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1226.15850466461 -1226.26378075945 -0.105276094842 -1226.47616295430 -0.212382194856 -1226.51476992529 -0.038606970987 -1226.53471947209 -0.019949546797 -1226.53807559729 -0.003356125200 -1226.53818857875 -0.000112981466 -1226.53820599737 -0.000017418621 -1226.53835945366 -0.000153456284 -1226.53838547435 -0.000026020688 -1226.53836355543 0.000021918919 -1226.53838707112 -0.000023515689 -1226.53838831923 -0.000001248113 -1226.53838832152 -0.000000002292 -1226.53838832177 -0.000000000247 -1226.53838832193 -0.000000000160 -1226.53838832196 -0.000000000032 -1226.53838832 17 1.220247261641e+03 -7.948676143959e+03 2.954081259666e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361918 IEndB= 361918 NGot= 402653184 MDV= 402421139 LenX= 402421139 LenY= 402307802 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652364 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 8.60D+02 1.10D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 2.01D+02 1.42D+00. 144 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 1.11D+00 7.62D-02. 144 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 6.38D-04 1.13D-03. 111 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 1.74D-07 2.28D-05. 24 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 2.83D-11 4.40D-07. 3 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 7.65D-15 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.46D-14 Solved reduced A of dimension 714 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 316.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.349 -3.274 344.093 63.626 -0.151 241.689 658.413 -9.500 703.471 158.690 1.002 471.005 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12380.300S 2018-04-11T14:03:12.000+02:00 -18.76976 -18.76904 -9.99630 -9.99611 -9.92143 -9.92134 -9.92045 -9.91983 -9.91952 -9.91916 -9.91884 -9.91879 -9.91701 -9.91602 -9.91597 -9.91505 -9.91468 -9.91434 -9.91413 -9.91387 -9.91316 -9.91304 -9.91213 -9.91161 -9.91149 -9.91120 -9.91066 -9.91037 -9.90952 -9.90872 -0.93635 -0.93585 -0.81384 -0.81345 -0.77407 -0.77394 -0.73891 -0.73283 -0.71140 -0.70218 -0.68444 -0.68014 -0.67991 -0.65422 -0.65409 -0.64331 -0.61701 -0.58247 -0.57848 -0.54819 -0.53830 -0.53652 -0.53255 -0.52566 -0.52553 -0.49464 -0.47514 -0.47496 -0.47338 -0.45116 -0.44908 -0.43880 -0.43758 -0.41519 -0.41359 -0.40265 -0.40210 -0.39320 -0.39205 -0.38616 -0.38488 -0.37821 -0.37782 -0.37541 -0.37393 -0.35183 -0.35109 -0.33121 -0.33010 -0.32740 -0.32660 -0.32229 -0.32146 -0.31240 -0.31133 -0.30341 -0.30279 -0.29902 -0.29600 -0.26053 -0.26013 -0.25572 -0.25253 -0.23913 -0.23781 -0.22975 -0.22755 -0.22209 -0.22173 -0.20078 -0.20035 -0.07624 -0.07409 -0.06107 -0.05978 -0.03514 -0.03380 -0.00870 -0.00772 -0.00140 0.00204 0.04823 0.05665 0.07127 0.07496 0.09268 0.09523 0.09581 0.09737 0.11479 0.11894 0.12162 0.12415 0.12530 0.12729 0.12964 0.13148 0.13268 0.13596 0.13977 0.14321 0.14665 0.15285 0.16224 0.16486 0.17026 0.17112 0.18772 0.19297 0.20098 0.20265 0.20537 0.20779 0.20895 0.21167 0.21920 0.22723 0.23226 0.24151 0.24252 0.24637 0.25196 0.25980 0.26296 0.26721 0.27049 0.27293 0.27579 0.27887 0.28129 0.28491 0.28551 0.28668 0.29106 0.29518 0.31510 0.31617 0.31961 0.32052 0.32256 0.32511 0.33842 0.34450 0.34572 0.34788 0.35237 0.35630 0.35775 0.35928 0.36032 0.36210 0.36591 0.36733 0.37221 0.37575 0.38131 0.38671 0.38931 0.38993 0.39490 0.39517 0.39940 0.40413 0.40869 0.41446 0.41571 0.41624 0.41922 0.42863 0.43380 0.43539 0.44206 0.44607 0.45071 0.46232 0.46603 0.46785 0.47599 0.48128 0.48761 0.49538 0.50342 0.50491 0.50525 0.50816 0.51404 0.52059 0.52524 0.53128 0.55794 0.56235 0.58264 0.58825 0.59099 0.59277 0.59387 0.59864 0.60115 0.60254 0.60740 0.60885 0.61616 0.62951 0.63798 0.64605 0.64680 0.66329 0.68449 0.68586 0.69092 0.69840 0.70908 0.71338 0.72973 0.73559 0.75620 0.77827 0.78952 0.81692 0.81741 0.82262 0.83356 0.83739 0.84590 0.85180 0.87836 0.89254 0.89699 0.91045 0.91478 0.92007 0.92593 0.92994 0.93646 0.94357 0.94744 0.95419 0.97347 0.99051 0.99176 0.99353 0.99384 0.99654 0.99809 1.00052 1.01615 1.06701 1.09971 1.12364 1.12779 1.14770 1.15115 1.15212 1.15892 1.16871 1.18459 1.18531 1.20729 1.23162 1.23626 1.24328 1.24513 1.24813 1.26918 1.27511 1.34407 1.34918 1.37068 1.39914 1.41777 1.46424 1.46674 1.47769 1.48145 1.72475 1.73369 22.25122 22.34857 22.44502 22.44577 22.47491 22.51895 22.54952 22.57419 22.57698 22.58803 22.58935 22.61312 22.61676 22.66176 22.66584 22.67134 22.68906 22.70684 22.70819 22.72737 22.72932 22.73245 22.74567 22.78977 22.79513 22.80796 22.81032 22.90373 41.53631 41.54046 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 O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.416043 -0.410713 -0.278918 -0.279237 0.327275 0.329640 0.317791 0.338210 0.173094 0.162356 0.160944 0.171294 0.036170 0.024764 -0.431360 -0.413014 -0.409364 -0.437973 -0.399341 -0.400946 -0.400930 -0.401246 -0.237885 -0.236164 -0.236263 -0.238266 -0.229819 -0.230732 -0.230771 -0.230832 0.251221 0.254971 0.262723 0.251658 0.240449 0.240136 0.239661 0.240908 0.350782 0.349690 0.229439 0.227829 0.228837 0.229586 0.227909 0.227341 0.226896 0.228242 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.065261 -0.061022 -0.278918 -0.279237 0.327275 0.329640 0.317791 0.338210 0.173094 0.162356 0.160944 0.171294 0.036170 0.024764 -0.180139 -0.158043 -0.146640 -0.186315 -0.158892 -0.160809 -0.161269 -0.160338 -0.008446 -0.008335 -0.007426 -0.008681 -0.001910 -0.003391 -0.003875 -0.002590 0.00000 -1.27526380e-01 4.63939509e-01 -4.74955672e-01 3.63348885e+02 -3.27447984e+00 3.44093128e+02 6.36260613e+01 -1.50594280e-01 2.41688980e+02 -2.0297 -0.0005 0.0002 0.0005 2.9622 7.9260 10.7319 19.6977 23.0474 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1511 19.6751 22.8849 46.2502 52.6007 84.5559 93.1867 128.3451 129.4129 144.0926 151.0968 177.3759 199.1142 204.4600 209.1610 224.4177 238.3028 255.9720 305.5824 308.6513 347.3071 353.9848 365.0695 386.4425 404.4261 411.9190 424.3921 427.3766 449.1166 478.1220 495.2852 498.7979 508.7970 508.9843 569.4041 569.4599 586.3598 593.7906 609.8421 616.4345 616.5490 642.5351 643.3019 681.2425 709.6093 738.5419 742.3470 749.2971 760.4265 760.4914 761.3601 767.2581 775.2932 794.5354 795.3454 869.8363 871.3488 877.2821 880.3422 884.3507 885.1921 923.9763 925.1441 945.5127 949.8855 950.6708 953.7847 976.7663 986.0702 986.6474 988.0149 989.0849 996.2635 996.6626 1019.7571 1020.4875 1030.2812 1030.4778 1074.9386 1094.2443 1104.2887 1104.9529 1135.9735 1155.5713 1156.2727 1168.8929 1172.4745 1175.2054 1175.7021 1184.0723 1211.3173 1234.8954 1235.3249 1273.2256 1280.1771 1297.3489 1297.8946 1310.6716 1321.6422 1375.5807 1375.7601 1407.1954 1407.3188 1437.8764 1438.0779 1445.6563 1445.7270 1465.4896 1465.6812 1488.2016 1489.0952 1596.9373 1597.2425 1598.8051 1598.8942 1616.6876 1616.9639 1620.8678 1620.8985 2254.0053 3122.8136 3123.7663 3126.2258 3126.5558 3130.1280 3130.6532 3138.4463 3139.1805 3144.1791 3144.7221 3151.1195 3152.2248 3163.0890 3163.5735 3166.0855 3166.9367 3527.5026 3530.9526 5.6512 5.5718 5.4623 5.3574 5.1462 4.4299 4.8611 4.3194 4.2317 3.6928 3.7447 4.4792 4.7188 3.3904 4.9588 1.7161 1.6394 2.1835 4.5772 4.3971 5.5828 5.0875 5.6175 5.3732 6.3401 4.7796 3.4160 3.9571 6.2561 4.5538 3.7329 4.2586 5.4856 5.4962 3.3834 3.3782 4.1808 5.1091 7.6034 7.0941 7.0804 6.6627 6.6747 6.2459 6.1366 3.2731 2.2869 3.5099 3.9931 1.4884 1.5023 1.6777 2.0124 2.5631 2.5508 3.6183 3.3555 1.4958 1.5915 1.5858 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