Gaussian 09 GINC-KIMIK2028 CBGUSER 000105734 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.20359999999977 0 1 AuxInfo=1/0/N:23,24,21,22,18,20,9,10,7,8,17,19,13,15,11,16,12,14,5,6,3,4,1,2/E:(7,8)(9,10)(21,22)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:52OOO1O1NNCCCCC3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s8s9;s5;s1s11;s11;s2s13;s12;s6s14s15;s1;s17;s2;s19;s18;s20;s21;s22;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18157.inp" -scrdir="/scratch/" chk=000105734.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000105734 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 17 14 19 6 6 7 8 11 16 9 25 26 10 27 28 10 29 30 31 32 12 13 15 14 33 16 16 34 18 35 36 21 37 38 20 39 40 22 41 42 23 43 44 24 45 46 47 48 49 50 51 52 1.3629 1.426 1.3707 1.4208 1.2537 1.2539 1.4609 1.4609 1.3783 1.4221 1.5268 1.0951 1.0949 1.5269 1.096 1.0952 1.5187 1.0935 1.0968 1.0936 1.0968 1.395 1.3949 1.395 1.3949 1.0868 1.395 1.3949 1.087 1.522 1.0963 1.0979 1.526 1.0972 1.0971 1.5221 1.0979 1.096 1.5261 1.0974 1.0972 1.5203 1.0962 1.0962 1.5202 1.0963 1.0962 1.0947 1.0945 1.0947 1.0947 1.0944 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 12 14 7 7 8 3 3 4 5 5 5 9 9 25 5 5 5 10 10 27 7 7 7 10 10 29 8 8 8 9 9 31 5 5 12 1 1 11 11 11 14 2 2 13 12 12 16 6 6 14 1 1 1 18 18 35 17 17 17 21 21 37 2 2 2 20 20 39 19 19 19 22 22 41 18 18 18 23 23 43 20 20 20 24 24 45 21 21 21 47 47 48 22 22 22 50 50 51 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 23 23 23 23 23 23 24 24 24 24 24 24 17 19 8 11 11 4 16 16 9 25 26 25 26 26 10 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 12 13 13 11 15 15 14 33 33 13 16 16 16 34 34 14 15 15 18 35 36 35 36 36 21 37 38 37 38 38 20 39 40 39 40 40 22 41 42 41 42 42 23 43 44 43 44 44 24 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 117.0057 116.8251 111.6538 124.1821 124.1641 122.2059 118.9012 118.8928 103.806 111.1153 112.8095 107.8233 110.8811 110.144 103.8031 110.3603 112.4067 109.9672 110.8416 109.3543 103.1375 112.6046 109.9702 112.9844 109.8548 108.217 103.1367 112.5253 109.9997 112.9831 109.8802 108.2443 120.569 119.4226 120.0084 120.8936 119.1109 119.9954 119.9885 120.9095 119.1019 118.9234 121.065 120.0116 120.0027 121.7414 118.2267 120.7773 119.2292 119.9934 108.8481 109.0899 111.5597 109.9975 107.7199 109.6072 111.6691 109.2482 109.4282 110.1712 110.3306 105.8192 108.8534 110.8292 108.9327 109.5079 110.0758 108.6335 111.673 109.1913 109.4449 110.208 110.3121 105.8373 111.4985 109.8491 109.93 109.2464 109.0032 107.2102 111.5001 109.8978 109.8461 109.0278 109.2467 107.2196 110.9871 110.2689 111.0111 108.0873 108.3081 108.0721 111.0138 110.2687 110.9874 108.0774 108.3045 108.0825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 17 17 12 12 12 19 19 14 14 14 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 3 3 4 4 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 5 5 13 13 5 5 12 12 1 1 11 11 11 11 33 33 2 2 13 13 12 12 34 34 1 1 1 35 35 35 36 36 36 17 17 17 37 37 37 38 38 38 2 2 2 39 39 39 40 40 40 19 19 19 41 41 41 42 42 42 18 18 18 43 43 43 44 44 44 20 20 20 45 45 45 46 46 46 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 12 12 17 17 17 14 14 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 11 15 18 35 36 13 16 20 39 40 9 25 26 9 25 26 10 27 28 10 27 28 12 13 12 13 14 15 14 15 10 29 30 10 29 30 10 29 30 9 31 32 9 31 32 9 31 32 8 31 32 8 31 32 8 31 32 1 15 1 15 14 33 14 33 16 34 16 34 2 16 2 16 6 15 6 15 6 14 6 14 21 37 38 21 37 38 21 37 38 23 43 44 23 43 44 23 43 44 22 41 42 22 41 42 22 41 42 24 45 46 24 45 46 24 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 -150.0729 29.9941 150.8187 -89.1465 32.0888 59.9976 -120.0626 150.8172 30.3227 -89.1432 -11.9053 103.7381 -132.0057 168.1514 -76.2052 48.051 -11.8902 105.9006 -131.7303 168.053 -74.1561 48.213 29.9246 -150.0603 -150.0117 30.0035 -89.9766 89.9564 90.0028 -90.0641 30.8931 153.0011 -86.2292 -87.055 35.053 155.8228 152.293 -85.5991 35.1707 30.8831 152.9466 -86.2814 -87.1801 34.8834 155.6555 151.7819 -86.1546 34.6175 -38.2022 -159.9573 79.0465 -160.0546 78.1903 -42.8058 79.0015 -42.7535 -163.7497 0.0885 -179.9791 -179.9268 0.0057 -179.9874 -0.116 0.0277 179.899 179.905 1.905 -0.0286 -178.0286 179.9024 -0.038 0.0287 -179.9117 0.0085 -179.9241 179.9476 0.0151 -179.9153 0.0183 -1.8458 178.0878 -179.3513 -57.2272 58.1983 61.1775 -176.6983 -61.2729 -58.2399 63.8843 179.3097 178.2335 -60.5117 57.2307 56.6414 177.8962 -64.3614 -59.8344 61.4203 179.1627 -179.3467 -57.2127 58.2121 -58.0414 64.0927 179.5174 61.324 -176.5419 -61.1172 178.2377 57.2246 -60.5082 56.6898 -64.3233 177.9439 -59.8192 179.1677 61.4349 60.1646 179.9094 -60.3493 -61.4404 58.3045 178.0457 -178.2932 -58.5484 61.1929 -60.3368 179.9135 60.1745 61.1826 -58.567 -178.306 178.0608 58.3112 -61.4279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 296 312 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 52 52 52 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= 20100 NPrTT= 101164 LenC2= 16271 LenP2D= 48910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.86D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00309 0.00423 0.00432 0.00479 0.00498 0.00500 0.00634 0.00643 0.00742 0.01174 0.01369 0.01774 0.01888 0.01913 0.02002 0.02146 0.02149 0.02157 0.02171 0.02191 0.02230 0.02350 0.02636 0.02693 0.03143 0.03619 0.03637 0.03678 0.03708 0.04698 0.04899 0.04904 0.04913 0.04926 0.04968 0.05288 0.05498 0.05530 0.05559 0.05575 0.05603 0.05628 0.05696 0.05790 0.05795 0.05991 0.06197 0.06369 0.06832 0.06904 0.08217 0.08260 0.08295 0.08336 0.08351 0.08420 0.08911 0.09118 0.09830 0.11089 0.11209 0.11322 0.12097 0.12126 0.12193 0.12212 0.13726 0.14110 0.15892 0.15993 0.16001 0.16001 0.16005 0.16011 0.16028 0.16066 0.20652 0.21002 0.21707 0.21887 0.21900 0.21949 0.21998 0.22191 0.22621 0.23358 0.24386 0.24839 0.24940 0.25024 0.25152 0.25353 0.26737 0.27998 0.28504 0.29034 0.29673 0.29798 0.30096 0.30168 0.30342 0.30605 0.31654 0.33441 0.33920 0.33975 0.33994 0.33998 0.34012 0.34031 0.34041 0.34053 0.34089 0.34101 0.34103 0.34106 0.34111 0.34127 0.34197 0.34226 0.34255 0.34271 0.34275 0.34277 0.34294 0.34302 0.34369 0.34398 0.34409 0.35007 0.35327 0.35426 0.36235 0.37520 0.39688 0.41205 0.41983 0.43035 0.43404 0.45468 0.46370 0.47673 0.49422 0.51534 0.54001 0.56755 0.62913 0.77870 0.81654 RFO step: Lambda=-2.01334886D-07. 1 2 3 0.00094501 0.00000307 0.00000000 0.00000056 0.00000010 0.00000010 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 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2.68582 2.06296 2.89166 2.09773 2.09790 2.92359 2.09294 2.09248 2.89080 2.09900 2.09879 2.92265 2.09028 2.09019 2.91706 2.09540 2.09537 2.91756 2.09672 2.09682 2.09030 2.08819 2.09041 2.08976 2.08865 2.08980 2.04594 2.07098 1.94038 2.21797 2.11823 2.13640 2.04787 2.09892 1.80817 1.92923 1.93243 1.94681 1.97124 1.87654 1.81720 1.93523 1.93233 1.93332 1.96344 1.88286 1.80302 1.95286 1.92456 1.97370 1.92152 1.88763 1.79444 1.95628 1.92159 1.97755 1.92378 1.88922 2.15560 2.08909 2.03835 2.04006 2.14845 2.09433 2.15565 2.06280 2.06447 2.13647 2.08217 2.06450 2.13668 2.12777 2.01862 2.17378 2.03273 2.07665 1.87594 1.90839 1.90990 1.93946 1.93747 1.89246 1.95072 1.90450 1.90558 1.91550 1.91686 1.86880 1.85962 1.91300 1.91308 1.93764 1.93920 1.90091 1.95253 1.90004 1.90117 1.92248 1.92262 1.86258 1.96221 1.91086 1.91005 1.91048 1.91080 1.85642 1.95944 1.91221 1.91263 1.90936 1.90922 1.85821 1.93803 1.94206 1.93819 1.88153 1.87989 1.88153 1.93655 1.94462 1.93634 1.88293 1.87788 1.88292 3.11159 -0.00188 -3.13058 -1.02343 1.04700 -0.00970 3.14131 -3.13222 1.05304 -1.03239 -0.20138 1.88620 -2.31941 2.81704 -1.37856 0.69901 -0.22271 1.85712 -2.33677 3.03394 -1.16942 0.91987 0.27095 -2.88983 -3.00523 0.11718 3.13586 -0.01407 -0.00711 3.12614 0.54194 2.67045 -1.51102 -1.53357 0.59494 2.69665 2.63368 -1.52099 0.58072 0.55366 2.68324 -1.49598 -1.52747 0.60212 2.70608 2.64683 -1.50677 0.59719 -0.67966 -2.79479 1.36842 -2.79412 1.37393 -0.74604 1.37543 -0.73970 -2.85967 0.03093 -3.13787 -3.09200 0.02239 -3.13833 0.02864 -0.01465 -3.13087 3.09764 -0.02594 -0.01500 -3.13857 -3.13347 -0.00120 -0.01727 3.11499 -0.00797 -3.14102 -3.14053 0.00960 -3.13528 -0.00155 -0.01066 3.12308 -3.12961 -1.00782 1.02932 1.06614 -3.09525 -1.05812 -1.04149 1.08030 3.11744 3.14156 -1.01415 1.01425 1.02613 -3.12958 -1.10118 -1.02388 1.10359 3.13199 -3.13358 -1.00486 1.01992 -1.05163 1.07710 3.10188 1.06668 -3.08778 -1.06300 -3.14072 1.01733 -1.01546 1.02667 -1.09847 -3.13126 -1.02338 3.13467 1.10187 1.04614 -3.14113 -1.04512 -1.08155 1.01436 3.11038 -3.11016 -1.01425 1.08177 -1.04651 3.13826 1.04001 1.08025 -1.01816 -3.11641 3.10948 1.01107 -1.08718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000019 0.004628 0.000945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.155148e-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 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 17 14 19 6 6 7 8 11 16 9 25 26 10 27 28 10 29 30 31 32 12 13 15 14 33 16 16 34 18 35 36 21 37 38 20 39 40 22 41 42 23 43 44 24 45 46 47 48 49 50 51 52 1.4104 1.4759 1.3905 1.4793 1.3093 1.2946 1.4958 1.4856 1.3859 1.4578 1.5457 1.1053 1.1005 1.5438 1.1121 1.1066 1.5476 1.1028 1.1058 1.1027 1.1053 1.4475 1.427 1.3944 1.4145 1.0897 1.4297 1.4213 1.0917 1.5302 1.1101 1.1101 1.5471 1.1075 1.1073 1.5297 1.1107 1.1106 1.5466 1.1061 1.1061 1.5436 1.1088 1.1088 1.5439 1.1095 1.1096 1.1061 1.105 1.1062 1.1059 1.1053 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 12 14 7 7 8 3 3 4 5 5 5 9 9 25 5 5 5 10 10 27 7 7 7 10 10 29 8 8 8 9 9 31 5 5 12 1 1 11 11 11 14 2 2 13 12 12 16 6 6 14 1 1 1 18 18 35 17 17 17 21 21 37 2 2 2 20 20 39 19 19 19 22 22 41 18 18 18 23 23 43 20 20 20 24 24 45 21 21 21 47 47 48 22 22 22 50 50 51 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 23 23 23 23 23 23 24 24 24 24 24 24 17 19 8 11 11 4 16 16 9 25 26 25 26 26 10 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 12 13 13 11 15 15 14 33 33 13 16 16 16 34 34 14 15 15 18 35 36 35 36 36 21 37 38 37 38 38 20 39 40 39 40 40 22 41 42 41 42 42 23 43 44 43 44 44 24 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 117.2211 118.6562 111.1718 127.0894 121.3566 122.413 117.3295 120.2575 103.5988 110.5317 110.7236 111.5373 112.9481 107.5231 104.1156 110.8792 110.716 110.7726 112.4967 107.8811 103.3022 111.8918 110.271 113.0915 110.0905 108.1519 102.8089 112.0926 110.0971 113.3112 110.2202 108.2432 123.4996 119.6917 116.8004 116.883 123.1058 119.992 123.4994 118.1917 118.2933 122.415 119.2923 118.2903 122.4208 121.9128 115.6592 124.5513 116.4618 118.9852 107.4792 109.3344 109.4281 111.1316 111.0045 108.4392 111.7722 109.1157 109.1858 109.7521 109.8248 107.0712 106.543 109.5951 109.6054 111.0156 111.1196 108.9285 111.8693 108.862 108.9379 110.1508 110.1564 106.7155 112.425 109.4848 109.4383 109.4644 109.4779 106.367 112.2644 109.5622 109.586 109.3975 109.3923 106.4692 111.0434 111.2694 111.0515 107.8021 107.7097 107.8032 110.9562 111.4197 110.9436 107.8843 107.5948 107.8818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 17 17 12 12 12 19 19 14 14 14 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 3 3 4 4 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 5 5 13 13 5 5 12 12 1 1 11 11 11 11 33 33 2 2 13 13 12 12 34 34 1 1 1 35 35 35 36 36 36 17 17 17 37 37 37 38 38 38 2 2 2 39 39 39 40 40 40 19 19 19 41 41 41 42 42 42 18 18 18 43 43 43 44 44 44 20 20 20 45 45 45 46 46 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 12 12 17 17 17 14 14 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 11 15 18 35 36 13 16 20 39 40 9 25 26 9 25 26 10 27 28 10 27 28 12 13 12 13 14 15 14 15 10 29 30 10 29 30 10 29 30 9 31 32 9 31 32 9 31 32 8 31 32 8 31 32 8 31 32 1 15 1 15 14 33 14 33 16 34 16 34 2 16 2 16 6 15 6 15 6 14 6 14 21 37 38 21 37 38 21 37 38 23 43 44 23 43 44 23 43 44 22 41 42 22 41 42 22 41 42 24 45 46 24 45 46 24 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 178.2705 -0.1336 -179.3969 -58.6636 59.9693 -0.731 179.8441 -179.3808 60.4308 -59.0623 -11.536 108.0619 -132.8961 161.3755 -79.0265 40.0154 -12.7749 106.3901 -133.9008 173.8444 -66.9905 52.7186 15.5471 -165.5321 -172.1972 6.7235 179.6834 -0.7994 -0.3799 179.1373 31.0619 153.0227 -86.5578 -87.8456 34.1151 154.5346 150.9151 -87.1241 33.2954 31.7429 153.7665 -85.6841 -87.4947 34.5289 155.0783 151.6727 -86.3037 34.2457 -38.9621 -160.1573 78.3777 -160.1141 78.6907 -42.7743 78.784 -42.4112 -163.8762 1.7532 -179.7903 -177.1964 1.2602 -179.804 1.6604 -0.8123 -179.348 177.5174 -1.4658 -0.8391 -179.8223 -179.5267 -0.0962 -0.9924 178.4381 -0.4731 -179.979 -179.9218 0.5723 -179.6536 -0.1082 -0.6111 178.9343 -179.2542 -57.6817 59.0338 61.1524 -177.2751 -60.5596 -59.6205 61.952 178.6675 180.0847 -58.0182 58.2032 58.8802 -179.2227 -63.0013 -58.5723 63.3248 179.5462 -179.4058 -57.4413 58.5705 -60.1379 61.8266 177.8384 61.2559 -176.7796 -60.7678 -179.9156 58.326 -58.1471 58.8622 -62.8962 -179.3693 -58.593 179.6486 63.1754 59.9328 -179.9822 -59.8902 -61.9759 58.1091 178.2011 -178.2082 -58.1231 61.9688 -59.9931 179.7757 59.5563 61.8592 -58.3719 -178.5913 178.1279 57.8968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 51 H 1S 2S 52 H 1S 2S 1 -4.6729 4.7569 3.1579 7.3780 -135.6374 -141.3606 -150.7106 15.0682 6.1574 -4.2813 6.9321 1.2090 -8.1411 15.0682 6.1574 -4.2813 -9.0580 55.5789 -17.4358 -58.5561 20.3213 17.0215 -10.4046 10.0708 -7.0628 -7.9204 -10835.5664 -3946.7487 -1132.4536 34.2274 39.5519 0.2307 -12.3613 8.6323 -6.6014 -2481.0315 -2052.6518 -879.0595 -18.0354 26.3786 -2.0159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:23,24,21,22,18,20,9,10,7,8,17,19,13,15,11,16,12,14,5,6,3,4,1,2/E:(7,8)(9,10)(21,22)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:52OOO1O1NNCCCCC3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s8s9;s5;s1s11;s11;s2s13;s12;s6s14s15;s1;s17;s2;s19;s18;s20;s21;s22;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2904672 0.1100317 0.0805474 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= 277 277 277 277 277 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 20100 NPrTT= 101164 LenC2= 15929 LenP2D= 47796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.54D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 272 275 277 277 277 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1110.93046367507 -1111.08749277440 -0.157029099333 -1109.99586590547 1.091626868928 -1111.43141911530 -1.435553209831 -1111.50621907431 -0.074799959008 -1111.50145632572 0.004762748593 -1111.48618371847 0.015272607246 -1111.52927083737 -0.043087118899 -1111.53098721839 -0.001716381023 -1111.53102272088 -0.000035502488 -1111.53103547883 -0.000012757954 -1111.53120969202 -0.000174213190 -1111.53120835564 0.000001336382 -1111.53121332885 -0.000004973205 -1111.53121672670 -0.000003397854 -1111.53121713364 -0.000000406942 -1111.53121731720 -0.000000183557 -1111.53121733587 -0.000000018671 -1111.53121733648 -0.000000000603 -1111.53121733651 -0.000000000034 -1111.53121733653 -0.000000000022 -1111.53121734 21 1.107993685724e+03 -6.825875006914e+03 2.489951389527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 939524096 MDV= 939343595 LenX= 939343595 LenY= 939255538 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. -1.83844308e+00 1.87149434e+00 1.24240481e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019593406 0.022540048 -0.003223913 0.010957193 -0.024503677 -0.026868414 0.006952419 -0.008675972 -0.047641251 0.012064375 -0.019900894 0.046516895 -0.006897720 0.000753014 -0.002263239 0.004356714 -0.000559486 -0.003659448 -0.015809059 0.004925052 -0.001865040 0.004676479 0.003473551 0.001339812 -0.001644381 0.004425458 0.011077624 -0.001522117 0.007258450 -0.006263198 -0.009054991 0.032266146 0.004003848 0.014652734 -0.033580514 -0.001820419 0.006570642 -0.003893936 -0.005153877 -0.003553684 0.011383015 -0.000414115 0.005984147 -0.006645557 -0.001534529 -0.013438328 0.018455602 0.001733182 -0.016988681 -0.013484084 0.007332416 0.000698267 0.002944285 -0.004520622 0.016673667 0.008933255 0.017731146 -0.002865179 -0.000015172 -0.002457725 -0.000009618 0.001916443 -0.000917175 -0.000112330 -0.000805005 -0.001976355 -0.004087083 -0.003194089 0.002412702 0.004586872 0.000701717 0.003478495 -0.004452933 -0.007901080 0.000202562 0.000376191 -0.006962715 0.003206488 0.009526541 0.006657153 0.002845235 0.006111936 -0.002653837 -0.005564851 -0.006030288 0.000270299 0.001110113 0.001715529 0.003163458 0.005777631 0.001518292 0.006138293 -0.000345887 -0.002692200 -0.000034287 -0.005265690 0.000979917 0.003375987 0.000630206 -0.003233090 -0.002860715 -0.000503741 0.000060535 -0.008587449 -0.004709831 0.008145208 -0.002738686 0.002363637 0.001757279 0.003822947 0.005697811 -0.004712079 0.001469187 -0.005143366 -0.005144705 -0.001073136 0.006000284 0.001115748 0.010489312 0.002157131 -0.001688466 -0.006224074 0.001226809 0.003197978 0.002666157 -0.005393657 0.000487427 -0.005912261 -0.005414160 0.005981882 -0.003799186 0.004240377 -0.005228176 -0.000577842 0.006365982 -0.000742578 0.008352367 0.000266489 -0.005324810 0.002962991 -0.003823792 -0.004687941 -0.004786378 0.003477586 -0.000310726 0.004854907 0.005298879 0.000620169 -0.006935725 0.000265744 0.005462433 0.001466099 0.005458551 0.004593998 0.000640564 -0.005473335 0.047641251 0.009609617 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1111.57825766388 -1111.57829018807 -0.000032524188 -1111.57828902700 0.000001161071 -1111.57817431324 0.000114713753 -1111.57817701650 -0.000002703255 -1111.57816809371 0.000008922793 -1111.57817762656 -0.000009532849 -1111.57817857913 -0.000000952579 -1111.57817859338 -0.000000014242 -1111.57817859384 -0.000000000458 -1111.57817859385 -0.000000000017 -1111.57817859388 -0.000000000029 -1111.57817859 12 1.106176326892e+03 -6.722646231841e+03 2.439698985720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 939524096 MDV= 939343595 LenX= 939343595 LenY= 939255538 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793304 -18.793002 -18.752541 -18.749570 -14.167337 -14.037905 -9.979129 -9.967812 -9.967071 -9.955761 -9.955434 -9.948651 -9.944183 -9.937944 -9.918131 -9.914582 -9.909435 -9.908864 -9.902661 -9.902269 -9.899307 -9.894244 -9.888762 -9.883996 -1.058814 -0.973187 -0.969043 -0.900559 -0.886643 -0.790862 -0.749514 -0.732203 -0.726370 -0.699560 -0.691272 -0.680260 -0.665270 -0.649866 -0.624095 -0.593861 -0.581467 -0.557453 -0.550032 -0.537123 -0.528656 -0.524299 -0.514154 -0.497720 -0.469376 -0.463635 -0.456329 -0.447497 -0.442191 -0.440537 -0.424809 -0.421193 -0.403739 -0.398122 -0.395500 -0.394115 -0.392889 -0.389130 -0.388382 -0.379117 -0.375923 -0.368092 -0.355018 -0.350343 -0.349066 -0.340418 -0.335012 -0.326406 -0.324232 -0.319636 -0.309203 -0.306508 -0.306197 -0.300408 -0.299680 -0.295262 -0.289809 -0.284426 -0.284269 -0.282290 -0.268158 -0.245888 -0.220175 -0.212979 -0.199438 -0.188593 -0.167953 -0.093615 -0.027065 -0.009241 0.040119 0.040996 0.061416 0.070081 0.074493 0.077609 0.081041 0.082228 0.085186 0.093837 0.099804 0.104252 0.110262 0.115743 0.125216 0.128598 0.131541 0.134320 0.135919 0.139186 0.142665 0.147587 0.150169 0.154409 0.160550 0.163228 0.167843 0.169433 0.171095 0.173550 0.175360 0.176354 0.179222 0.181849 0.183392 0.189194 0.196343 0.197403 0.202534 0.206639 0.217353 0.220256 0.227607 0.232060 0.234909 0.237691 0.239357 0.250996 0.252844 0.257951 0.262509 0.264234 0.269595 0.270912 0.274002 0.276929 0.282672 0.285450 0.289568 0.295159 0.298013 0.301824 0.303653 0.311392 0.313515 0.328394 0.331347 0.334307 0.338083 0.342768 0.347240 0.354348 0.359426 0.363646 0.366602 0.372310 0.385370 0.390111 0.390863 0.399016 0.406876 0.408332 0.414052 0.419100 0.424291 0.433102 0.435348 0.445190 0.453137 0.461694 0.466271 0.476264 0.486923 0.491787 0.494818 0.504888 0.509816 0.524449 0.531288 0.557906 0.562308 0.569257 0.575511 0.601453 0.604527 0.616427 0.631548 0.637202 0.642521 0.680564 0.708416 0.711681 0.724608 0.738412 0.759583 0.775374 0.810730 0.835100 0.840335 0.847331 0.854047 0.858000 0.864670 0.869518 0.884500 0.893747 0.914043 0.923689 0.933520 0.951358 0.956199 0.961613 0.971485 0.973531 0.988412 0.997248 1.002164 1.018487 1.023609 1.026200 1.056504 1.069275 1.074730 1.076256 1.084064 1.087091 1.094736 1.097349 1.108828 1.118775 1.120676 1.125582 1.133672 1.135803 1.139395 1.146418 1.152467 1.165261 1.188895 1.200625 1.212314 1.228153 1.242773 1.246726 1.264035 1.279663 1.370016 1.379439 1.382472 1.406733 1.433536 1.454217 1.485452 1.591284 1.628408 1.769273 1.834056 1.863006 22.275254 22.487754 22.489733 22.502955 22.554495 22.562860 22.573177 22.578754 22.608601 22.631919 22.636271 22.639192 22.649262 22.664915 22.667048 22.701880 22.727982 22.797049 31.391277 31.553675 41.500651 41.555981 41.587352 41.612793 29.115242 29.116007 29.116917 29.117301 22.047339 22.046482 15.955782 15.955453 15.955154 15.958587 15.958649 15.958263 15.953244 15.958225 15.957374 15.957338 15.952663 15.952410 15.957238 15.958866 15.959160 15.956899 15.957707 15.957702 2.469378 2.528219 2.503467 2.808200 1.798103 1.617206 1.598266 1.427556 1.432765 1.782132 1.563853 1.560364 1.512269 1.711732 1.809111 1.528156 1.579749 1.515259 1.671354 1.377812 1.295770 1.406879 1.631579 1.390171 1.582311 1.354282 1.909535 1.464086 0.972781 0.978352 1.573484 1.986258 1.225212 1.100384 1.097872 2.137543 1.054837 1.337406 1.255910 1.156427 1.454260 1.351235 1.241843 1.204553 1.229524 1.569583 1.247547 1.327748 1.345589 1.116161 1.451830 1.218222 1.445825 1.306676 1.264210 1.247650 1.064169 1.813421 1.296122 2.064005 1.534884 1.766638 2.445894 2.397001 1.693164 2.621307 1.883069 2.447506 1.705987 1.995060 2.039122 2.092105 1.100406 1.393348 1.268332 1.227191 1.138242 1.273386 1.367643 1.211411 1.510054 1.464295 1.737405 1.644361 1.237920 1.534705 1.169112 1.404130 1.908885 1.402636 1.305565 1.327411 1.334186 1.266094 1.406794 1.655580 1.250588 1.736725 0.970877 1.231702 1.487607 0.839228 1.262650 1.265653 1.159141 1.313198 1.726647 1.572201 2.312781 1.551486 1.703438 1.963183 1.717871 1.593631 1.628760 1.636635 1.827629 1.873518 1.441241 1.437988 1.364659 1.576202 1.444608 1.233652 1.781920 1.652464 1.166570 1.389027 1.626851 1.577182 1.210806 1.459101 1.730382 1.386311 1.472225 1.520676 1.583684 1.490701 1.574847 1.564399 1.577196 2.062912 1.975310 1.853665 2.044880 1.422499 1.344698 1.701868 1.908320 2.145625 2.239312 2.541517 2.078114 2.153555 1.946453 2.296588 2.444402 1.844252 2.381574 2.164236 2.401441 1.757452 2.340877 2.202398 1.976190 2.538878 2.265181 1.855077 2.146727 1.940805 1.895467 2.599754 2.385569 2.295435 2.926672 2.090980 2.547112 2.304339 2.095817 1.957023 2.286773 2.445556 2.320323 2.356966 2.375473 2.290402 2.395711 2.691143 2.810898 2.854581 2.776619 2.802613 2.737530 2.959563 2.878573 2.835094 2.811642 2.744534 2.927649 2.848965 2.981775 2.997587 2.971006 2.922243 2.959676 2.898163 2.879807 2.427435 2.466058 2.794041 2.678882 2.582168 2.582676 2.645830 2.607005 2.613980 2.656119 2.731726 2.818473 2.628785 2.731560 2.767564 2.735315 2.822689 2.760188 2.697908 2.743107 2.792509 2.726756 2.820395 2.812916 2.998387 2.728515 2.837415 2.842022 2.980211 2.826150 2.790425 3.227318 3.721573 3.027801 2.942946 3.337675 4.014256 4.846018 5.312672 5.400217 5.436229 57.411423 57.411112 57.410459 57.412369 57.407998 57.407613 57.404778 57.408760 57.394837 57.403325 57.394442 57.389064 57.372027 57.375552 57.375634 57.395001 57.400713 57.384935 80.066172 80.069340 105.850735 105.843190 105.839498 105.838443 1.106176326892D+03 PT11960.700S Fri Aug 4 09:25:20 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|51 H 1S|2S|52 H 1S|2S 1.13218 0.85949 0.93359 0.89416 1.05428 1.14627 1.28551 0.23163 0.28044 0.43832 1.13216 0.85955 0.93104 0.89614 1.02850 1.32003 1.14038 0.20492 0.42362 0.32460 1.13271 0.85882 0.99146 0.90996 1.10690 1.22911 0.97143 0.36682 0.39444 0.20587 1.13270 0.85884 0.98943 0.91019 1.09086 1.15276 1.06817 0.36087 0.35402 0.26251 1.15902 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14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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3.899E-5 11.1083212,-10.0528873,-1.0554339,15.266725,-1.9505268,3.9485785 C01 [X(C18H28N2O4)] -1.6938709 3.6225328 -0.1081131 @ -0.000017415 -0.000046090 0.000005872 0.000041843 0.000099989 -0.000086438 -0.000078438 -0.000137203 0.000009924 0.000153934 -0.000034025 -0.000005794 0.000068625 -0.000030542 0.000019974 -0.000078319 0.000224493 -0.000022504 0.000022591 0.000009117 -0.000031469 -0.000014349 -0.000024918 0.000004140 0.000001866 -0.000001568 0.000023375 -0.000034476 0.000006885 -0.000034196 -0.000068528 0.000166674 0.000034499 0.000011464 -0.000033700 -0.000018648 0.000000105 -0.000097415 -0.000063479 0.000022671 0.000009977 0.000077271 0.000024710 -0.000009281 0.000003342 -0.000032296 -0.000043696 0.000003698 0.000001320 0.000043065 -0.000003552 0.000007986 0.000033367 -0.000019376 -0.000070112 -0.000139280 0.000036035 0.000019610 0.000021321 -0.000008420 -0.000002765 -0.000009486 0.000015821 0.000008129 -0.000019703 0.000005757 -0.000015028 -0.000012422 0.000001522 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-0.000003138 -0.000007135 0.000000607 0.000004708 -0.000000429 0.000005930 0.000001851 308.20359999999977 AuxInfo=1/0/N:23,24,21,22,18,20,9,10,7,8,17,19,13,15,11,16,12,14,5,6,3,4,1,2/E:(7,8)(9,10)(21,22)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:52OOO1O1NNCCCCC3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s8s9;s5;s1s11;s11;s2s13;s12;s6s14s15;s1;s17;s2;s19;s18;s20;s21;s22;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000105734 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C18H28N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 0 1 AuxInfo=1/0/N:23,24,21,22,18,20,9,10,7,8,17,19,13,15,11,16,12,14,5,6,3,4,1,2/E:(7,8)(9,10)(21,22)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:52OOO1O1NNCCCCC3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s8s9;s5;s1s11;s11;s2s13;s12;s6s14s15;s1;s17;s2;s19;s18;s20;s21;s22;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10744.inp" -scrdir="/scratch/" chk=000105734-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 000105734 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000258 0.000074 0.088599 0.023957 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.670048e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2065.1927587080 296 688 296 91 91 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 52 52 52 1.00e+00 60 F C18H28N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:23,24,21,22,18,20,9,10,7,8,17,19,13,15,11,16,12,14,5,6,3,4,1,2/E:(7,8)(9,10)(21,22)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:52OOO1O1NNCCCCC3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s8s9;s5;s1s11;s11;s2s13;s12;s6s14s15;s1;s17;s2;s19;s18;s20;s21;s22;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2904672 0.1100317 0.0805474 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= 20100 NPrTT= 101164 LenC2= 15929 LenP2D= 47796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.54D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 272 275 277 277 277 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1111.00190141766 -1111.21051923779 -0.208617820138 -1111.47773134088 -0.267212103085 -1108.29227136130 3.185459979575 -1111.31473948453 -3.022468123231 -1111.55825196534 -0.243512480808 -1111.57258310005 -0.014331134711 -1111.57754125654 -0.004958156487 -1111.57816952009 -0.000628263552 -1111.57818316839 -0.000013648294 -1111.57819192592 -0.000008757532 -1111.57805601426 0.000135911661 -1111.57805977464 -0.000003760379 -1111.57805057360 0.000009201032 -1111.57806014078 -0.000009567172 -1111.57806079417 -0.000000653398 -1111.57806080077 -0.000000006592 -1111.57806080132 -0.000000000559 -1111.57806080153 -0.000000000210 -1111.57806080160 -0.000000000066 -1111.57806080 20 1.106176605927e+03 -6.722646247379e+03 2.439698821943e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285550 IEndB= 285550 NGot= 939524096 MDV= 939343099 LenX= 939343099 LenY= 939255042 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523276 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= 660000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 1.24D+03 2.89D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 1.09D+03 1.24D+01. 156 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 2.79D+00 1.17D-01. 155 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 1.43D-03 3.08D-03. 83 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 1.87D-07 2.96D-05. 9 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 2.56D-11 6.14D-07. 2 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 8.51D-15 9.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 717 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.927 24.129 310.268 -1.658 2.530 140.410 541.644 94.648 705.158 -1.723 11.289 238.835 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6921.900S Fri Aug 4 09:54:43 2017 -18.79330 -18.79302 -18.75256 -18.74957 -14.16734 -14.03790 -9.97913 -9.96782 -9.96708 -9.95576 -9.95543 -9.94865 -9.94419 -9.93794 -9.91813 -9.91457 -9.90944 -9.90888 -9.90264 -9.90226 -9.89931 -9.89424 -9.88875 -9.88399 -1.05882 -0.97319 -0.96905 -0.90057 -0.88664 -0.79086 -0.74951 -0.73219 -0.72637 -0.69956 -0.69127 -0.68026 -0.66527 -0.64987 -0.62410 -0.59386 -0.58147 -0.55745 -0.55003 -0.53713 -0.52865 -0.52430 -0.51416 -0.49772 -0.46938 -0.46364 -0.45633 -0.44750 -0.44218 -0.44053 -0.42481 -0.42120 -0.40374 -0.39812 -0.39550 -0.39412 -0.39289 -0.38913 -0.38838 -0.37912 -0.37592 -0.36809 -0.35501 -0.35034 -0.34907 -0.34043 -0.33501 -0.32641 -0.32423 -0.31964 -0.30920 -0.30651 -0.30620 -0.30041 -0.29967 -0.29526 -0.28981 -0.28444 -0.28427 -0.28229 -0.26816 -0.24589 -0.22018 -0.21299 -0.19944 -0.18860 -0.16796 -0.09362 -0.02707 -0.00924 0.04012 0.04100 0.06141 0.07008 0.07447 0.07761 0.08104 0.08221 0.08519 0.09384 0.09979 0.10424 0.11026 0.11574 0.12522 0.12859 0.13155 0.13432 0.13592 0.13918 0.14267 0.14759 0.15016 0.15440 0.16055 0.16323 0.16782 0.16943 0.17109 0.17354 0.17535 0.17635 0.17922 0.18185 0.18339 0.18919 0.19633 0.19740 0.20253 0.20665 0.21736 0.22025 0.22761 0.23206 0.23491 0.23769 0.23935 0.25098 0.25281 0.25793 0.26250 0.26424 0.26959 0.27090 0.27399 0.27691 0.28266 0.28546 0.28958 0.29514 0.29799 0.30182 0.30366 0.31140 0.31352 0.32839 0.33134 0.33431 0.33808 0.34278 0.34724 0.35435 0.35943 0.36365 0.36661 0.37231 0.38538 0.39012 0.39087 0.39901 0.40688 0.40833 0.41405 0.41910 0.42429 0.43310 0.43536 0.44520 0.45312 0.46169 0.46627 0.47629 0.48693 0.49177 0.49482 0.50488 0.50986 0.52448 0.53131 0.55792 0.56232 0.56928 0.57555 0.60146 0.60452 0.61644 0.63156 0.63722 0.64255 0.68057 0.70842 0.71167 0.72458 0.73841 0.75962 0.77536 0.81070 0.83510 0.84033 0.84732 0.85405 0.85800 0.86466 0.86952 0.88451 0.89377 0.91404 0.92369 0.93352 0.95138 0.95620 0.96162 0.97150 0.97353 0.98841 0.99725 1.00215 1.01849 1.02361 1.02619 1.05650 1.06927 1.07473 1.07626 1.08407 1.08709 1.09474 1.09734 1.10880 1.11877 1.12066 1.12554 1.13365 1.13577 1.13936 1.14642 1.15242 1.16524 1.18890 1.20061 1.21229 1.22812 1.24278 1.24672 1.26401 1.27965 1.37000 1.37942 1.38248 1.40673 1.43355 1.45423 1.48545 1.59127 1.62838 1.76924 1.83400 1.86300 22.27525 22.48777 22.48975 22.50296 22.55450 22.56287 22.57319 22.57876 22.60860 22.63192 22.63628 22.63921 22.64927 22.66493 22.66706 22.70188 22.72797 22.79704 31.39127 31.55368 41.50064 41.55597 41.58734 41.61278 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.292602 -0.206275 -0.264431 -0.212937 -0.181120 0.007028 -0.329535 -0.387712 -0.459206 -0.461071 0.300171 0.255556 -0.495855 0.231330 -0.541449 0.260073 -0.277288 -0.384684 -0.296221 -0.380990 -0.340092 -0.341011 -0.687398 -0.686873 0.231375 0.245674 0.216888 0.240226 0.233116 0.222496 0.231355 0.227433 0.278373 0.311442 0.211336 0.209027 0.201692 0.205177 0.201303 0.202712 0.219070 0.218755 0.198456 0.197917 0.190411 0.190126 0.210880 0.221206 0.210375 0.215271 0.215356 0.215145 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 O O O O N N C C C C C C C C C C C C C C C C C C -0.292602 -0.206275 -0.264431 -0.212937 -0.181120 0.007028 0.147513 0.069403 -0.003594 -0.002283 0.300171 0.255556 -0.217483 0.231330 -0.230007 0.260073 0.143075 0.022184 0.107794 0.056836 0.056281 0.039526 -0.044936 -0.041101 0.00000 1.10294393e+00 3.84486210e+00 4.98001307e-02 3.20927088e+02 2.41290573e+01 3.10268348e+02 -1.65773185e+00 2.53014380e+00 1.40410405e+02 -21.1034 -18.0514 -9.3738 -4.5961 -0.0006 0.0004 0.0006 20.1696 27.7697 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.0551 11.9429 27.6099 31.9450 39.3854 39.9492 47.0089 51.0643 57.6488 82.3289 109.1076 115.4181 125.5126 144.4241 146.2756 165.7867 178.4815 184.5106 187.3475 199.1411 236.2086 238.2363 249.9542 255.5686 268.5562 274.0945 299.4499 352.9869 360.1931 400.6758 420.3511 444.0971 462.2676 469.0837 536.7049 541.1137 572.7551 631.7192 647.3131 679.0818 702.9290 713.7652 719.8664 740.1927 741.4691 743.7359 800.7982 808.4976 815.1825 826.1733 858.6079 869.1606 892.9208 896.6464 903.4702 917.9363 922.2792 926.0724 938.7903 940.8721 950.2205 969.5737 983.1755 1038.9901 1040.7009 1056.7037 1071.6893 1083.3551 1085.3677 1114.8596 1123.2761 1123.7454 1132.7381 1140.5624 1147.0057 1160.2077 1167.8741 1179.7944 1204.5414 1210.1733 1211.8232 1214.3352 1228.1055 1241.5930 1268.6493 1270.2214 1280.2404 1280.4395 1280.6317 1282.9731 1283.8459 1302.9954 1309.8382 1314.2041 1333.4900 1338.8030 1342.9607 1344.0628 1359.2305 1373.2871 1380.1726 1392.0959 1392.8462 1411.5255 1434.6208 1466.7726 1468.0833 1468.5247 1470.5573 1473.0612 1473.7791 1478.4674 1479.1859 1480.7301 1483.1640 1484.4358 1489.4419 1490.9321 1493.6720 1528.7702 1560.8857 1615.1472 2931.5939 2941.6579 2950.4322 2961.9233 2969.6324 2975.8972 2977.5058 2987.0929 3002.1754 3002.5754 3004.3843 3005.8537 3006.1098 3006.6957 3009.1880 3014.4047 3021.0815 3054.0175 3066.1768 3073.8966 3076.3758 3077.1274 3077.6583 3078.7738 3085.8747 3097.1320 3186.9161 3197.7329 2.9988 2.4171 2.9136 2.4267 3.9945 3.8348 3.0796 3.9158 3.0255 3.1252 3.4858 3.7664 4.2420 2.0535 1.9215 4.0693 3.8811 4.6876 5.5230 3.1977 1.0974 1.0973 4.4448 2.0312 4.3843 4.3445 5.8204 3.7172 4.0717 8.7090 4.4992 4.5635 3.2517 4.9587 5.8370 6.9691 1.9158 6.8172 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