Gaussian 09 GINC-KIMIK2030 CBGUSER 000209998 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 326.24029999999976 0 1 AuxInfo=1/0/N:10,26,24,20,21,7,16,17,6,18,19,22,23,8,13,9,15,14,5,25,11,12,4,2,3,1/E:(4,5)(7,8)(10,11)(12,13)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,20.3,22.3,24.1/rA:53OO1ONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s1s5;s4;;s1s2s11;s11;s11;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s3s22s23;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7639.inp" -scrdir="/scratch/" chk=000209998.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000209998 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 11 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 26 26 26 9 12 12 25 26 5 8 10 6 9 27 7 28 29 8 30 31 32 33 34 35 36 37 38 12 13 14 39 15 40 41 16 17 18 19 20 42 21 43 22 44 23 45 24 46 24 47 25 48 25 49 50 51 52 53 1.4624 1.3692 1.2101 1.3787 1.4474 1.5058 1.501 1.4914 1.548 1.5403 1.1174 1.537 1.1027 1.1077 1.5431 1.1022 1.1025 1.1113 1.104 1.1065 1.1016 1.1018 1.0999 1.102 1.5227 1.5438 1.5121 1.1248 1.5026 1.1122 1.1101 1.4022 1.4033 1.4095 1.3991 1.3981 1.0885 1.3964 1.093 1.3883 1.0935 1.3996 1.0899 1.398 1.0888 1.3991 1.0892 1.4115 1.0874 1.3988 1.084 1.0882 1.0937 1.0979 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 25 5 5 8 4 4 4 6 6 9 5 5 5 7 7 28 6 6 6 8 8 30 4 4 4 7 7 32 1 1 1 5 5 34 4 4 4 36 36 37 12 12 12 13 13 14 1 1 2 11 11 11 15 15 40 11 11 16 13 13 18 14 14 20 14 14 21 15 15 22 15 15 23 16 16 24 17 17 24 18 18 25 19 19 25 20 20 21 3 3 22 3 3 3 51 51 52 1 3 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 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 12 26 8 10 10 6 9 27 9 27 27 7 28 29 28 29 29 8 30 31 30 31 31 7 32 33 32 33 33 5 34 35 34 35 35 36 37 38 37 38 38 13 14 39 14 39 39 2 11 11 15 40 41 40 41 41 16 17 17 18 19 19 20 42 42 21 43 43 22 44 44 23 45 45 24 46 46 24 47 47 25 48 48 25 49 49 21 50 50 22 23 23 51 52 53 52 53 53 118.9816 117.8427 106.0482 111.7846 112.1315 108.071 105.8478 111.7161 112.7593 110.3921 108.0132 106.5569 110.5126 111.2201 111.2737 111.4129 105.9404 105.8807 111.3899 110.9903 111.1751 111.106 106.385 108.3317 106.3466 112.205 110.7251 112.1871 106.8974 108.0553 101.6829 109.965 112.3051 113.5316 110.6024 108.8145 114.8018 108.9737 108.4644 107.0051 108.5056 109.5287 109.973 107.9499 110.6275 108.7956 109.9131 122.7642 108.1975 129.0382 111.8203 109.5704 108.9064 110.5494 110.7087 105.0541 119.5348 120.6728 119.7852 119.8468 120.59 119.5632 119.9431 120.3341 119.7224 120.0057 119.8533 120.1378 120.6797 119.4829 119.8364 120.9208 120.008 119.0712 120.2277 119.7815 119.9906 120.1931 119.7976 120.0091 118.6464 121.8673 119.4853 118.4139 119.886 121.7001 119.8448 120.0961 120.0589 112.5482 125.6759 121.7756 110.3605 101.7834 110.3555 110.9469 111.9577 110.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 12 12 12 9 9 26 26 25 25 25 8 8 8 10 10 10 5 5 5 10 10 10 5 5 5 8 8 8 4 4 4 9 9 9 27 27 27 4 4 4 6 6 6 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 13 13 14 14 39 39 12 12 12 14 14 14 39 39 39 12 12 13 13 39 39 11 11 40 40 41 41 11 11 17 17 11 11 16 16 13 13 19 19 13 13 18 18 14 14 42 42 14 14 43 43 15 15 44 44 15 15 45 45 16 16 46 46 17 17 47 47 18 18 48 48 19 19 49 49 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 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 9 9 9 12 12 25 25 26 26 26 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 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 24 24 24 24 25 25 25 25 25 25 25 25 5 34 35 2 11 22 23 51 52 53 6 9 27 6 9 27 7 32 33 7 32 33 36 37 38 36 37 38 7 28 29 7 28 29 7 28 29 1 34 35 1 34 35 1 34 35 8 30 31 8 30 31 8 30 31 4 32 33 4 32 33 4 32 33 1 2 1 2 1 2 15 40 41 15 40 41 15 40 41 16 17 16 17 16 17 18 19 18 19 18 19 20 42 20 42 21 43 21 43 22 44 22 44 23 45 23 45 24 46 24 46 24 47 24 47 25 48 25 48 25 49 25 49 21 50 21 50 20 50 20 50 3 23 3 23 3 22 3 22 -91.8291 149.8085 32.5878 -0.3797 179.5884 -179.1369 1.0383 61.7228 179.5595 -62.5472 20.7989 -100.2411 142.4318 -101.6891 137.2709 19.9438 -23.1617 95.896 -147.5595 99.1058 -141.8366 -25.2921 -178.2884 59.9736 -61.9382 62.7694 -58.9685 179.1197 -10.6169 110.4053 -132.2188 106.0237 -132.954 -15.5782 -133.0642 -12.042 105.3339 -151.8005 -40.4582 85.9462 90.2451 -158.4126 -32.0082 -32.0147 79.3276 -154.2679 -3.4751 -124.4571 117.1984 -124.0095 115.0085 -3.336 118.0043 -2.9777 -121.3222 16.4982 -99.7572 140.9068 137.6193 21.3638 -97.9722 -104.1001 139.6445 20.3085 -133.0166 46.9489 105.206 -74.8285 -14.706 165.2595 66.5598 -56.3709 -170.7728 -172.0567 65.0126 -49.3893 -51.2236 -174.1543 71.4438 -131.3953 49.583 107.484 -71.5376 -12.6827 168.2956 -91.3646 88.7058 31.0081 -148.9214 147.0008 -32.9287 -178.8597 1.3436 0.1708 -179.6259 178.9032 -1.7602 -0.116 179.2205 -179.6841 0.6854 0.2462 -179.3843 179.7856 -0.1888 -0.1442 179.8815 -0.0598 -179.9376 179.7382 -0.1397 -0.0502 179.8407 -179.3848 0.506 -0.1793 179.4506 179.4498 -0.9203 -0.0196 -179.9576 179.9551 0.017 -0.1064 -179.9477 179.7712 -0.0701 0.1615 -179.9972 -179.7291 0.1122 -179.8207 0.0118 0.5404 -179.6271 179.8968 0.0872 -0.1664 -179.976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 302 318 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 53 53 53 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= 22155 NPrTT= 112255 LenC2= 18697 LenP2D= 56875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.47D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 302 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00228 0.00312 0.00346 0.00410 0.00435 0.00491 0.00688 0.00889 0.01065 0.01410 0.01531 0.01585 0.01972 0.02015 0.02027 0.02055 0.02067 0.02082 0.02095 0.02098 0.02103 0.02106 0.02108 0.02112 0.02114 0.02116 0.02123 0.02139 0.02210 0.02411 0.03007 0.03240 0.04101 0.04280 0.04445 0.04533 0.04717 0.04989 0.05083 0.05385 0.05466 0.05559 0.05876 0.05929 0.06104 0.06220 0.06748 0.06813 0.06894 0.07089 0.07328 0.07428 0.08331 0.09310 0.09651 0.09928 0.10484 0.10593 0.11691 0.12908 0.13604 0.14330 0.15636 0.15752 0.15892 0.15981 0.15996 0.16000 0.16000 0.16000 0.16001 0.16004 0.16009 0.16013 0.16032 0.16194 0.16340 0.16813 0.17637 0.18580 0.19148 0.19757 0.21966 0.21999 0.22002 0.22479 0.22951 0.23221 0.23519 0.23951 0.24726 0.25072 0.25182 0.25227 0.25514 0.25871 0.27343 0.27678 0.27814 0.29075 0.29775 0.30701 0.31081 0.31356 0.31507 0.31858 0.32104 0.32363 0.32539 0.32637 0.32821 0.32999 0.33172 0.33337 0.33399 0.33403 0.33481 0.33550 0.33563 0.33759 0.33917 0.34175 0.34372 0.34396 0.34494 0.34564 0.34800 0.34879 0.34906 0.34946 0.34982 0.35022 0.35137 0.35541 0.36153 0.39155 0.40665 0.41365 0.41597 0.41696 0.41743 0.44699 0.44781 0.45175 0.45340 0.45782 0.45908 0.46480 0.48136 0.49203 0.51036 0.87720 RFO step: Lambda=-4.89472463D-08. 1 2 3 0.00157968 0.00000162 0.00000000 0.00000558 0.00000553 0.00000553 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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0.00006 0.00006 0.00002 0.00002 2.83047 2.63065 2.37021 2.65682 2.76614 2.81606 2.83130 2.77839 2.92204 2.90936 2.11506 2.92464 2.08324 2.08900 2.93517 2.08534 2.09008 2.09373 2.09948 2.08307 2.08418 2.08768 2.11641 2.08814 2.89350 2.95934 2.90130 2.08605 2.87458 2.08813 2.09019 2.67753 2.68207 2.68720 2.67516 2.67140 2.07302 2.66811 2.07177 2.65913 2.07141 2.67221 2.07430 2.67126 2.07107 2.67353 2.07107 2.67843 2.06834 2.67717 2.06790 2.07080 2.09335 2.07869 2.09360 2.05925 2.04916 1.91418 2.02346 2.01171 1.81382 1.90676 1.94868 1.99119 1.91477 1.88903 1.79775 1.96033 1.91169 1.97349 1.93502 1.88489 1.80836 1.96590 1.92003 1.96448 1.92511 1.87996 1.84438 1.92353 1.93472 1.94616 1.94037 1.87561 1.92421 1.81542 1.91417 1.94502 1.93426 1.92735 1.91965 1.97787 1.92712 1.88431 1.87080 1.88036 1.92989 1.91318 1.87592 1.94016 1.90544 1.89782 2.16538 1.92931 2.18794 1.98452 1.88406 1.86610 1.92748 1.92320 1.87419 2.09630 2.11030 2.07618 2.11708 2.10884 2.05722 2.10595 2.08517 2.09206 2.10156 2.08675 2.09473 2.11600 2.08113 2.08606 2.12590 2.08287 2.07436 2.09584 2.09179 2.09555 2.10015 2.08979 2.09324 2.09350 2.11951 2.07015 2.08100 2.08680 2.11535 2.08666 2.09797 2.09854 2.01423 2.17620 2.09274 1.94390 1.83542 1.94507 1.91387 1.91056 1.91365 -1.81432 2.38177 0.32019 0.03291 -3.07448 -3.12403 0.01246 1.06360 3.13543 -1.07557 -0.39721 -2.52892 1.66540 -2.71289 1.43860 -0.65027 0.00463 2.10952 -2.09944 2.32637 -1.85193 0.22230 -2.98597 1.18635 -0.92484 1.02738 -1.08348 3.08852 0.62885 2.75776 -1.43105 2.70360 -1.45067 0.64370 -1.45701 0.67190 2.76628 -2.94824 -0.94156 1.21232 1.31376 -2.96274 -0.80887 -0.82296 1.18373 -2.94559 -0.62362 -2.75138 1.43429 -2.74362 1.41181 -0.68571 1.41982 -0.70793 -2.80544 0.38888 -1.70118 2.48925 2.51758 0.42752 -1.66523 -1.66550 2.52763 0.43488 -2.45394 0.72240 1.68425 -1.42260 -0.37561 2.80073 1.17795 -0.96695 -2.97869 -2.97601 1.16228 -0.84946 -0.88242 -3.02732 1.24412 -2.18684 0.98544 1.95744 -1.15347 -0.14066 3.03162 -1.62439 1.50641 0.49651 -2.65588 2.56425 -0.58814 -3.10424 0.04116 0.00726 -3.13053 3.10584 -0.05391 -0.00541 3.11802 3.12909 -0.01136 -0.00201 3.14072 -3.12793 0.02491 0.00322 -3.12712 -0.00324 -3.14148 3.13453 -0.00371 -0.00046 3.13768 -3.12381 0.01433 -0.00059 3.13297 3.13986 -0.00976 -0.00179 -3.13424 3.12860 -0.00384 -0.00271 -3.13994 3.13552 -0.00170 0.00455 -3.14140 -3.13359 0.00364 3.13884 0.00208 0.00505 -3.13171 -3.13719 -0.00091 -0.00490 3.13138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000009 0.007687 0.001580 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.422318e-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 R54 R55 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 11 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 26 26 26 9 12 12 25 26 5 8 10 6 9 27 7 28 29 8 30 31 32 33 34 35 36 37 38 12 13 14 39 15 40 41 16 17 18 19 20 42 21 43 22 44 23 45 24 46 24 47 25 48 25 49 50 51 52 53 1.4979 1.3921 1.2543 1.4059 1.4638 1.4902 1.4982 1.4702 1.5464 1.5395 1.1192 1.5477 1.1024 1.1055 1.5533 1.1035 1.106 1.108 1.1111 1.1023 1.1029 1.1048 1.12 1.105 1.5312 1.566 1.5354 1.1039 1.5212 1.105 1.1061 1.4169 1.4193 1.422 1.4156 1.4137 1.097 1.4119 1.0963 1.4071 1.0961 1.4141 1.0977 1.4136 1.096 1.4148 1.096 1.4174 1.0945 1.4167 1.0943 1.0958 1.1078 1.1 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 25 5 5 8 4 4 4 6 6 9 5 5 5 7 7 28 6 6 6 8 8 30 4 4 4 7 7 32 1 1 1 5 5 34 4 4 4 36 36 37 12 12 12 13 13 14 1 1 2 11 11 11 15 15 40 11 11 16 13 13 18 14 14 20 14 14 21 15 15 22 15 15 23 16 16 24 17 17 24 18 18 25 19 19 25 20 20 21 3 3 22 3 3 3 51 51 52 1 3 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 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 12 26 8 10 10 6 9 27 9 27 27 7 28 29 28 29 29 8 30 31 30 31 31 7 32 33 32 33 33 5 34 35 34 35 35 36 37 38 37 38 38 13 14 39 14 39 39 2 11 11 15 40 41 40 41 41 16 17 17 18 19 19 20 42 42 21 43 43 22 44 44 23 45 45 24 46 46 24 47 47 25 48 48 25 49 49 21 50 50 22 23 23 51 52 53 52 53 53 117.9936 117.4064 109.6782 115.9431 115.2526 103.9132 109.2582 111.6522 114.0737 109.7204 108.2359 103.0009 112.3281 109.5228 113.0674 110.8691 108.0016 103.6144 112.6374 110.0134 112.5541 110.2949 107.7153 105.6762 110.2153 110.8575 111.5163 111.1564 107.4619 110.227 104.0199 109.6725 111.4542 110.8327 110.4276 109.9821 113.3202 110.4244 107.9582 107.1899 107.741 110.5808 109.6204 107.478 111.1554 109.1747 108.7385 124.0677 110.54 125.3603 113.7052 107.9482 106.9218 110.438 110.19 107.381 120.107 120.913 118.9567 121.3024 120.825 117.8698 120.6621 119.4713 119.8662 120.4099 119.5622 120.0198 121.2366 119.2403 119.5231 121.8064 119.3388 118.8518 120.0827 119.8503 120.0667 120.3304 119.7359 119.9334 119.95 121.4407 118.6078 119.2318 119.5638 121.2023 119.5567 120.2047 120.2381 115.4061 124.688 119.9053 111.3778 105.1623 111.4453 109.6567 109.4665 109.6428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 12 12 12 9 9 26 26 25 25 25 8 8 8 10 10 10 5 5 5 10 10 10 5 5 5 8 8 8 4 4 4 9 9 9 27 27 27 4 4 4 6 6 6 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 13 13 14 14 39 39 12 12 12 14 14 14 39 39 39 12 12 13 13 39 39 11 11 40 40 41 41 11 11 17 17 11 11 16 16 13 13 19 19 13 13 18 18 14 14 42 42 14 14 43 43 15 15 44 44 15 15 45 45 16 16 46 46 17 17 47 47 18 18 48 48 19 19 49 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 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 9 9 9 12 12 25 25 26 26 26 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 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 24 24 24 24 25 25 25 25 25 25 25 5 34 35 2 11 22 23 51 52 53 6 9 27 6 9 27 7 32 33 7 32 33 36 37 38 36 37 38 7 28 29 7 28 29 7 28 29 1 34 35 1 34 35 1 34 35 8 30 31 8 30 31 8 30 31 4 32 33 4 32 33 4 32 33 1 2 1 2 1 2 15 40 41 15 40 41 15 40 41 16 17 16 17 16 17 18 19 18 19 18 19 20 42 20 42 21 43 21 43 22 44 22 44 23 45 23 45 24 46 24 46 24 47 24 47 25 48 25 48 25 49 25 49 21 50 21 50 20 50 20 50 3 23 3 23 3 22 3 -104.0707 136.3408 18.2215 1.8985 -176.1403 -178.9795 0.728 60.9216 179.6294 -61.6439 -22.8109 -144.9311 95.3767 -155.4849 82.3949 -37.2973 0.3257 120.9417 -120.2098 133.3563 -106.0277 12.8208 -171.1297 67.939 -53.0323 58.8157 -62.1155 176.9131 36.0533 158.0277 -81.9661 154.9243 -83.1013 36.9049 -83.4585 38.5159 158.5221 -168.8629 -53.8891 69.5313 75.348 -169.6782 -46.2578 -47.0854 67.8884 -168.6912 -35.7198 -157.6298 82.1867 -157.194 80.896 -39.2875 81.3501 -40.5599 -160.7434 22.2395 -97.524 142.5797 144.2051 24.4416 -95.4547 -95.4711 144.7654 24.8691 -140.5703 41.4218 96.5332 -81.4747 -21.4887 160.5034 67.4878 -55.4075 -170.67 -170.5131 66.5916 -48.6709 -50.5616 -173.4569 71.2806 -125.36 56.4149 112.0844 -66.1408 -8.1257 173.6491 -92.9645 86.4071 28.5548 -152.0737 147.0248 -33.6037 -177.8469 2.371 0.4129 -179.3692 177.9383 -3.0966 -0.307 178.6582 179.27 -0.6716 -0.1195 179.9389 -179.2021 1.4365 0.1905 -179.1709 -0.1846 -179.9928 179.5967 -0.2115 -0.0269 179.7774 -178.9873 0.817 -0.0352 179.5045 179.9062 -0.5541 -0.1047 -179.5828 179.2597 -0.2185 -0.154 -179.9043 179.6538 -0.0966 0.2591 -179.9906 -179.5449 0.2054 179.8472 0.1246 0.2945 -179.4281 -179.7512 -0.056 -0.2819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.05034 0.01093 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1.3189 1.3799 -2.2688 2.9650 -138.1770 -153.4679 -145.4656 -0.3150 -5.3521 -12.0000 7.5265 -7.7644 0.2379 -0.3150 -5.3521 -12.0000 -39.2862 74.4913 21.1041 41.3141 19.6352 -17.8919 2.8538 42.2715 -10.4907 -24.8513 -8202.5300 -5058.6261 -1326.3964 269.7357 290.9852 265.3777 209.8746 390.6183 346.5059 -2233.5441 -1524.7453 -985.7574 -26.1334 49.8659 130.8297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:10,26,24,20,21,7,16,17,6,18,19,22,23,8,13,9,15,14,5,25,11,12,4,2,3,1/E:(4,5)(7,8)(10,11)(12,13)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,20.3,22.3,24.1/rA:53OO1ONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s1s5;s4;;s1s2s11;s11;s11;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s3s22s23;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1935540 0.1381934 0.0891804 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= 292 294 294 295 296 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 22155 NPrTT= 112255 LenC2= 18423 LenP2D= 55650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.00D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 290 290 293 295 295 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1132.98373038005 -1133.06753490179 -0.083804521743 -1133.29537879618 -0.227843894396 -1132.21250102180 1.082877774388 -1133.30744595781 -1.094944936010 -1133.42583894784 -0.118392990029 -1133.42752487571 -0.001685927879 -1133.42793146166 -0.000406585944 -1133.42803220072 -0.000100739062 -1133.42804120769 -0.000009006968 -1133.42818579051 -0.000144582824 -1133.42819655782 -0.000010767309 -1133.42819512820 0.000001429620 -1133.42819676468 -0.000001636480 -1133.42819680410 -0.000000039424 -1133.42819680524 -0.000000001141 -1133.42819680527 -0.000000000021 -1133.42819680538 -0.000000000110 -1133.42819681 18 1.128853226426e+03 -7.292156727879e+03 2.704365339778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 939524096 MDV= 939321435 LenX= 939321435 LenY= 939222398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.18907010e-01 5.42911617e-01 -8.92610395e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.008377338 0.003261500 -0.014949169 0.007192243 -0.002788798 0.068100289 0.011875514 -0.000180921 0.001667312 0.018878340 0.009874430 -0.004026341 -0.005730461 -0.011326531 -0.004474431 -0.001974388 0.012862853 0.006881347 0.007572866 -0.001077356 0.008263641 -0.011510879 -0.012555824 0.000781150 -0.001655080 -0.005220238 -0.010218392 -0.008633696 -0.008405327 -0.003262927 0.001160019 0.002686921 -0.007655834 -0.011201504 0.010225692 -0.059162046 -0.006344880 0.010806364 0.008086889 0.006428585 -0.001659847 -0.004827421 -0.008124786 0.002100655 0.006140747 -0.000192486 0.000733619 -0.004142994 0.004711634 -0.000023502 0.008223635 -0.002639222 -0.003922930 0.007329846 -0.003264439 0.000945648 -0.003283078 -0.006647573 0.001432347 -0.008331901 -0.003260370 -0.001442256 0.009139169 -0.001016147 0.000601198 -0.001602114 0.001038021 0.002066858 -0.004933416 -0.010457711 -0.001105653 0.002034509 0.006036348 -0.006054773 0.010753127 0.010602857 -0.003766988 0.007787916 -0.001489094 -0.008769015 0.002068373 0.001286584 -0.000387962 -0.001022062 0.002226913 -0.001791541 -0.003562428 -0.000052220 -0.001205365 0.001405287 0.001935363 0.000358323 -0.000808257 0.003199351 0.001138154 0.002613410 -0.000633537 0.000040229 -0.003927701 0.007693474 -0.001303493 0.004172873 0.001163589 -0.001415110 0.002596475 0.001370389 -0.001383160 -0.000245841 0.006739392 0.006702546 0.003011201 -0.000367094 0.001211843 -0.001307546 -0.002360680 -0.000894016 0.013319148 0.000439670 -0.002974775 -0.003470309 0.000789805 -0.003161274 -0.002091227 0.003008883 0.000600116 -0.004663223 0.001235238 -0.000376753 0.001225231 -0.000851426 0.000434713 0.001656451 -0.004231658 0.001650813 -0.001880907 -0.003397620 0.000315403 -0.003626418 -0.001754945 -0.000833143 0.004203223 0.004293744 -0.000205430 0.001341652 0.001979968 0.003476265 -0.005716988 -0.005206308 -0.000563689 0.000710073 -0.002076463 0.008243906 -0.003981416 0.002179292 0.004017011 -0.006957152 -0.001586081 -0.000991737 -0.009381438 0.068100289 0.008999262 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1133.45036923921 -1133.45043178882 -0.000062549602 -1133.45043154769 0.000000241129 -1133.45043197480 -0.000000427116 -1133.45043208793 -0.000000113131 -1133.45043209999 -0.000000012053 -1133.45043210079 -0.000000000801 -1133.45043210095 -0.000000000166 -1133.45043210097 -0.000000000019 -1133.45043210 9 1.127707735316e+03 -7.183308807728e+03 2.650630274800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 939524096 MDV= 939321435 LenX= 939321435 LenY= 939222398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800147 -18.790155 -18.756080 -13.981645 -10.023341 -9.961131 -9.950420 -9.941947 -9.924159 -9.922665 -9.918349 -9.912081 -9.909363 -9.906274 -9.905993 -9.905369 -9.905193 -9.905035 -9.904827 -9.904596 -9.901292 -9.901019 -9.899607 -9.898936 -9.889922 -9.883718 -1.000496 -0.965204 -0.925111 -0.838852 -0.782432 -0.773840 -0.733909 -0.705387 -0.693373 -0.685066 -0.675712 -0.673012 -0.655389 -0.634688 -0.613813 -0.601850 -0.577411 -0.550482 -0.546137 -0.534779 -0.521437 -0.517254 -0.499258 -0.490715 -0.476335 -0.463148 -0.449406 -0.434684 -0.427505 -0.426143 -0.421204 -0.413148 -0.411362 -0.406112 -0.395114 -0.394205 -0.387876 -0.385452 -0.378431 -0.374069 -0.371217 -0.369009 -0.366220 -0.355731 -0.351713 -0.344707 -0.337486 -0.331219 -0.324709 -0.319568 -0.316853 -0.314654 -0.308628 -0.301945 -0.299175 -0.294948 -0.292883 -0.289169 -0.284756 -0.276492 -0.276389 -0.267804 -0.247986 -0.229386 -0.224678 -0.223757 -0.216001 -0.187240 -0.153342 -0.051474 -0.038444 -0.036673 -0.027397 -0.020695 0.044703 0.052384 0.080568 0.083814 0.087914 0.091938 0.092491 0.098426 0.102495 0.103823 0.110505 0.113503 0.116253 0.121161 0.129271 0.131683 0.133132 0.137837 0.139033 0.142791 0.146576 0.150443 0.152665 0.156543 0.159789 0.162158 0.166270 0.168166 0.172207 0.173099 0.181145 0.183500 0.188055 0.190069 0.194700 0.197280 0.206778 0.214101 0.218331 0.220113 0.220965 0.229894 0.230836 0.233178 0.235470 0.244260 0.248826 0.250071 0.258192 0.268227 0.271636 0.281716 0.286454 0.288797 0.289951 0.294283 0.297552 0.301489 0.305742 0.308809 0.314335 0.316164 0.323248 0.330331 0.332428 0.340588 0.341469 0.347894 0.354233 0.357966 0.365198 0.366909 0.370423 0.371538 0.377627 0.381829 0.385488 0.391361 0.393743 0.395652 0.404248 0.407868 0.411548 0.415775 0.420579 0.423895 0.428449 0.430878 0.433226 0.437556 0.444059 0.450611 0.458140 0.463475 0.465949 0.475887 0.479166 0.485296 0.490320 0.500375 0.504470 0.516340 0.522554 0.533566 0.543760 0.552260 0.568906 0.577531 0.577854 0.592065 0.597494 0.609786 0.616165 0.624027 0.628196 0.649161 0.657810 0.674137 0.692648 0.698452 0.705674 0.723146 0.736035 0.754140 0.760471 0.771430 0.790601 0.796954 0.802915 0.813352 0.835629 0.844770 0.856644 0.863176 0.875548 0.885769 0.904193 0.914935 0.920159 0.924733 0.937817 0.939316 0.943700 0.961828 0.972984 0.978822 0.990644 0.997528 1.018405 1.033208 1.040642 1.044399 1.046770 1.049648 1.057528 1.063063 1.064928 1.078905 1.087758 1.101611 1.109280 1.114897 1.128769 1.140000 1.148268 1.164185 1.173769 1.189083 1.193246 1.210551 1.221785 1.230797 1.248591 1.276945 1.300891 1.307407 1.343374 1.352518 1.386800 1.422695 1.453367 1.474848 1.503710 1.544228 1.573067 1.751298 1.787795 1.800706 22.279298 22.354571 22.472612 22.478987 22.512859 22.536915 22.557410 22.558467 22.560437 22.577931 22.584912 22.624029 22.628140 22.650090 22.658993 22.683926 22.690523 22.698905 22.716353 22.725533 22.781195 22.793679 31.550980 41.534859 41.560962 41.575287 29.115372 29.116541 29.116701 22.049473 15.956262 15.957176 15.958362 15.957644 15.958914 15.955353 15.955127 15.959186 15.957711 15.955754 15.955177 15.954707 15.956174 15.954682 15.956001 15.954689 15.956253 15.954354 15.954520 15.954482 15.957749 15.956447 2.488752 2.538611 2.807401 1.675535 1.474913 1.516807 1.502111 1.507196 1.598804 1.556934 1.596154 1.605570 1.626576 1.633272 1.619046 1.525281 1.592496 1.432265 1.435002 1.550572 1.480451 1.418089 1.519455 1.454900 1.435101 1.129850 1.254151 1.200086 1.365592 1.284553 1.210681 1.437594 1.167883 1.374848 1.717158 1.324583 1.396060 1.256962 1.218547 1.273413 1.192484 1.226716 1.106461 1.466955 1.367143 1.269736 1.279863 1.187158 1.300636 1.362552 1.482471 1.273293 1.424490 1.456390 1.477313 1.491724 1.296896 1.506099 1.735972 1.947788 1.271591 1.554745 2.246732 1.880628 1.174425 1.195878 1.670934 1.682201 1.686532 1.943882 1.396612 1.370908 1.780927 1.653026 1.876344 2.162345 1.159017 1.251816 1.291303 1.229538 1.460734 1.189385 1.396241 1.564636 1.173276 1.136833 1.315748 1.467054 1.309306 1.147621 1.206749 1.219758 1.191775 1.280356 1.300931 1.303191 1.284753 1.453233 1.524086 1.276519 1.377546 1.193340 1.304437 1.374759 1.452718 1.273660 1.546503 1.652415 1.414615 1.639540 1.334782 1.453188 1.140778 1.316039 1.246352 1.341561 1.230279 1.224408 1.295690 1.446033 1.286934 1.342708 1.472041 1.476894 1.270032 1.466086 1.448560 1.533538 1.504471 1.627915 1.600167 1.732064 1.653200 1.631754 1.569734 1.684360 1.668014 1.739639 1.506365 1.580014 1.546173 1.652057 1.892140 1.994621 1.870424 2.035163 1.881422 1.962699 1.994325 1.524397 1.806020 1.899488 1.982856 1.632871 2.000517 1.838213 1.978274 1.795623 1.762171 2.104004 2.132235 1.947259 1.862192 2.041043 2.311754 2.180199 1.942391 2.227531 2.083356 2.270092 2.089004 2.060699 2.090130 2.052616 1.864651 1.943634 1.812716 2.023252 1.970743 2.179550 2.042669 2.128651 1.965497 2.081903 2.437309 2.314581 2.081662 2.926476 3.158595 2.159413 2.123653 2.160564 1.850467 2.370362 2.459621 2.380497 2.246321 2.383584 2.417996 2.536635 2.703667 2.555032 2.486111 2.509660 2.598897 2.812387 2.755321 2.877032 2.657775 2.683482 2.827820 2.867679 2.845779 2.856270 2.762154 2.913632 2.873862 2.939031 3.013875 2.897655 2.918268 2.945571 2.936743 2.907417 2.843606 2.792666 2.731154 2.930589 2.967562 2.778965 2.712899 2.634707 2.787937 2.810437 2.815506 2.743064 2.788199 2.732954 2.732547 2.782972 2.696189 2.684882 2.689343 2.668989 2.681423 2.712130 2.729106 2.791910 2.773356 2.797583 2.783589 3.146040 2.891321 2.883404 2.893609 3.069500 3.038359 3.124104 3.865039 5.165744 5.317723 5.309860 57.410222 57.405433 57.408545 57.402497 57.391307 57.409388 57.406974 57.405042 57.405735 57.397301 57.409280 57.399753 57.402314 57.397294 57.391560 57.396350 57.381037 57.376763 57.396764 57.399201 57.381567 57.384249 80.072360 105.846308 105.841575 105.839792 1.127707735316D+03 PT36892.800S 2017-11-11T16:12:21.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13235 0.85928 0.94899 0.88545 1.18502 1.06274 1.19557 0.38837 0.22849 0.34627 1.13242 0.85923 0.96738 0.84738 1.10119 1.22848 1.09267 0.38029 0.41091 0.21381 1.13228 0.85938 0.94343 0.89166 1.06717 1.24927 1.13435 0.26942 0.41515 0.29923 1.15954 0.83072 0.84203 0.77101 1.02063 1.01778 0.93255 0.23072 0.22494 0.09072 1.17442 0.81401 0.73736 0.56739 0.84715 0.82457 0.90833 0.00051 0.05005 0.11756 1.17425 0.81412 0.72257 0.64713 0.91360 0.90110 0.86423 0.19821 0.14916 0.11498 1.17429 0.81421 0.72554 0.61009 0.91058 0.85312 0.90478 0.22305 0.08610 0.18237 1.17437 0.81418 0.73553 0.61900 0.92396 0.89948 0.79903 0.21635 0.13949 0.09723 1.17446 0.81398 0.75376 0.64107 0.84447 0.75735 0.98017 0.06861 0.11174 0.23036 1.17430 0.81430 0.73628 0.69001 0.86856 0.94233 0.86545 0.17026 0.23327 0.16075 1.17425 0.81385 0.72063 0.69396 0.87806 0.85536 0.92189 0.05623 0.05318 0.20995 1.17456 0.81376 0.80425 0.25450 0.77754 0.84788 0.84713 0.11388 0.08719 0.05230 1.17424 0.81408 0.71955 0.71790 0.88827 0.86956 0.92549 0.11807 0.17424 0.24919 1.17437 0.81386 0.75627 0.37597 0.89441 0.77781 0.92708 -0.16180 0.20215 -0.29229 1.17432 0.81392 0.75211 0.38764 0.90691 0.81959 0.88612 -0.18063 0.10149 -0.17319 1.17436 0.81401 0.75213 0.54463 0.92694 0.77312 0.93124 0.08751 0.24830 0.21235 1.17433 0.81399 0.75128 0.54359 0.93896 0.76677 0.93129 0.08067 0.22880 0.15147 1.17436 0.81397 0.75344 0.54180 0.92458 0.80342 0.90150 0.00737 0.21467 0.21572 1.17436 0.81397 0.74951 0.55974 0.92937 0.80507 0.89407 0.15807 0.20669 0.13802 1.17438 0.81411 0.75534 0.51318 0.93036 0.76108 0.93054 0.05742 0.23668 0.05625 1.17438 0.81409 0.75479 0.52198 0.92617 0.75922 0.93680 -0.00825 0.24217 0.12780 1.17431 0.81404 0.74894 0.54107 0.94784 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0.24702 0.51592 0.25578 0.51170 0.26781 0.51317 0.24250 0.51188 0.26944 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O N C C C C C C C C C C C C C C C C C C C C C C 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 -0.253722 -0.263811 -0.268020 -0.145204 0.007230 -0.456704 -0.463816 -0.372730 -0.362036 -0.640305 -0.371255 0.253692 -0.621680 0.514063 0.508988 -0.450401 -0.366983 -0.379430 -0.422446 -0.225101 -0.241869 -0.370076 -0.359092 -0.244230 0.316590 -0.538375 0.205400 0.250804 0.225847 0.227807 0.212498 0.221684 0.198715 0.222559 0.248677 0.231115 0.193946 0.218676 0.256678 0.243180 0.226012 0.233553 0.260903 0.260278 0.229482 0.225070 0.225447 0.249583 0.237011 0.228303 0.220486 0.244334 0.218678 0.00000 3.81764804e-01 2.44813998e-01 -1.32993807e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9703 0.6223 -3.3804 3.5715 -138.5337 -147.9009 -147.5332 0.7385 -5.5729 -6.5345 6.1222 -3.2449 -2.8773 0.7385 -5.5729 -6.5345 -59.1738 37.6693 14.0343 52.2247 12.9843 -19.8142 -4.9765 36.0103 -54.2159 -26.3073 -8313.1596 -6065.8243 -1024.0281 178.6560 46.6680 106.3232 139.0006 174.3671 196.7271 -2427.9856 -1492.2736 -1150.1528 -86.3162 -114.4655 64.8244 0 -1133.4504321 5.336E-9 1.55E-5 4.5517263,-2.41254,-2.1391863,0.549088,-4.1433362,-4.8582517 C01[X(C22H27N1O3)] 0.3817648 0.244814 -1.3299381 @ -0.000016683 -0.000043212 0.000016534 0.000003639 0.000005066 -0.000025506 -0.000009148 0.000009463 -0.000005627 -0.000004450 -0.000003191 0.000025355 0.000033581 0.000031992 0.000071109 0.000001580 -0.000050214 -0.000047773 -0.000029173 -0.000030521 0.000014409 0.000047456 0.000013704 0.000000333 -0.000038100 0.000059079 -0.000016231 0.000011038 -0.000016324 -0.000018950 -0.000035725 -0.000027707 -0.000008120 -0.000000137 -0.000013099 0.000031931 0.000020194 0.000031907 0.000030749 0.000022728 0.000011658 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-0.000004399 -0.000002366 -0.000001741 0.000000501 0.000003495 0.000001170 0.000000529 0.000001491 0.000004178 0.000000590 -0.000007829 0.000001718 -0.000001889 -0.000000340 0.000000419 0.000000882 0.000003676 0.000002033 0.000003739 0.000000536 -0.000003919 -0.000002019 -0.000000160 0.000003913 -0.000001227 -0.000002414 0.000002543 0.000004214 0.000002728 0.000003836 -0.000005370 -0.000002522 0.000000990 -0.000004353 -0.000002778 -0.000001601 -0.000002234 0.000001925 326.24029999999976 AuxInfo=1/0/N:10,26,24,20,21,7,16,17,6,18,19,22,23,8,13,9,15,14,5,25,11,12,4,2,3,1/E:(4,5)(7,8)(10,11)(12,13)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,20.3,22.3,24.1/rA:53OO1ONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s1s5;s4;;s1s2s11;s11;s11;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s3s22s23;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000209998 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H27NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.24029999999976 0 1 AuxInfo=1/0/N:10,26,24,20,21,7,16,17,6,18,19,22,23,8,13,9,15,14,5,25,11,12,4,2,3,1/E:(4,5)(7,8)(10,11)(12,13)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,20.3,22.3,24.1/rA:53OO1ONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s1s5;s4;;s1s2s11;s11;s11;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s3s22s23;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9780.inp" -scrdir="/scratch/" chk=000209998-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 000209998 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000188 0.000047 0.064444 0.023721 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.523873e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2271.5203408889 314 732 314 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C22H27NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:10,26,24,20,21,7,16,17,6,18,19,22,23,8,13,9,15,14,5,25,11,12,4,2,3,1/E:(4,5)(7,8)(10,11)(12,13)/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,20.3,22.3,24.1/rA:53OO1ONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s1s5;s4;;s1s2s11;s11;s11;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s3s22s23;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1935540 0.1381934 0.0891804 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= 22155 NPrTT= 112255 LenC2= 18423 LenP2D= 55650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.00D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 291 292 295 295 296 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1133.01988496804 -1133.16260971086 -0.142724742820 -1133.23794711956 -0.075337408700 -1132.49407247568 0.743874643886 -1133.38171551278 -0.887643037106 -1133.44567028390 -0.063954771119 -1133.45011520959 -0.004444925687 -1133.45031933029 -0.000204120706 -1133.45039343514 -0.000074104841 -1133.45040210081 -0.000008665673 -1133.45032425873 0.000077842081 -1133.45033205933 -0.000007800602 -1133.45032843148 0.000003627848 -1133.45033245640 -0.000004024915 -1133.45033261832 -0.000000161927 -1133.45033262046 -0.000000002141 -1133.45033262064 -0.000000000172 -1133.45033262064 -0.000000000002 -1133.45033262 18 1.127708270746e+03 -7.183309234949e+03 2.650630290693e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318736 IEndB= 318736 NGot= 939524096 MDV= 939320911 LenX= 939320911 LenY= 939221874 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523248 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= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 4.97D+02 7.67D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 1.44D+02 3.40D+00. 159 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 6.25D-01 6.46D-02. 159 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 2.38D-04 1.82D-03. 92 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 4.13D-08 1.26D-05. 6 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 2.60D-12 8.03D-08. 2 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 1.59D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 736 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.390 -13.105 212.588 -2.142 -17.719 212.012 526.694 -24.350 310.686 -10.720 -60.586 460.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9483S 2017-11-11T16:52:06.000+01:00 -18.80015 -18.79015 -18.75607 -13.98164 -10.02334 -9.96114 -9.95042 -9.94195 -9.92416 -9.92266 -9.91834 -9.91207 -9.90936 -9.90627 -9.90599 -9.90536 -9.90519 -9.90503 -9.90482 -9.90459 -9.90129 -9.90101 -9.89961 -9.89894 -9.88992 -9.88372 -1.00050 -0.96520 -0.92511 -0.83885 -0.78243 -0.77383 -0.73391 -0.70539 -0.69338 -0.68507 -0.67572 -0.67301 -0.65539 -0.63469 -0.61381 -0.60185 -0.57741 -0.55048 -0.54613 -0.53478 -0.52144 -0.51725 -0.49926 -0.49072 -0.47633 -0.46314 -0.44941 -0.43468 -0.42751 -0.42614 -0.42120 -0.41315 -0.41136 -0.40611 -0.39511 -0.39421 -0.38787 -0.38545 -0.37843 -0.37408 -0.37122 -0.36901 -0.36622 -0.35573 -0.35171 -0.34471 -0.33748 -0.33122 -0.32471 -0.31957 -0.31685 -0.31465 -0.30863 -0.30195 -0.29917 -0.29495 -0.29288 -0.28917 -0.28476 -0.27649 -0.27639 -0.26780 -0.24799 -0.22939 -0.22467 -0.22376 -0.21600 -0.18725 -0.15334 -0.05147 -0.03844 -0.03667 -0.02740 -0.02070 0.04470 0.05239 0.08057 0.08381 0.08791 0.09194 0.09250 0.09843 0.10250 0.10382 0.11051 0.11351 0.11625 0.12116 0.12927 0.13169 0.13312 0.13783 0.13902 0.14279 0.14658 0.15045 0.15267 0.15654 0.15979 0.16215 0.16626 0.16816 0.17221 0.17310 0.18114 0.18350 0.18806 0.19007 0.19470 0.19728 0.20678 0.21410 0.21833 0.22011 0.22097 0.22989 0.23082 0.23318 0.23547 0.24428 0.24883 0.25007 0.25819 0.26823 0.27163 0.28174 0.28646 0.28880 0.28996 0.29428 0.29757 0.30149 0.30575 0.30883 0.31434 0.31619 0.32325 0.33035 0.33244 0.34061 0.34149 0.34790 0.35423 0.35797 0.36521 0.36692 0.37042 0.37154 0.37764 0.38184 0.38552 0.39139 0.39375 0.39565 0.40427 0.40788 0.41158 0.41578 0.42059 0.42390 0.42847 0.43090 0.43325 0.43758 0.44406 0.45061 0.45816 0.46347 0.46596 0.47590 0.47916 0.48528 0.49032 0.50035 0.50447 0.51634 0.52256 0.53356 0.54377 0.55228 0.56891 0.57754 0.57786 0.59204 0.59751 0.60978 0.61616 0.62401 0.62819 0.64915 0.65782 0.67414 0.69267 0.69846 0.70567 0.72314 0.73604 0.75412 0.76046 0.77143 0.79057 0.79695 0.80292 0.81337 0.83562 0.84478 0.85663 0.86317 0.87554 0.88577 0.90420 0.91494 0.92015 0.92474 0.93782 0.93931 0.94370 0.96183 0.97298 0.97881 0.99064 0.99754 1.01840 1.03321 1.04066 1.04439 1.04678 1.04965 1.05754 1.06306 1.06493 1.07891 1.08775 1.10160 1.10928 1.11490 1.12878 1.14000 1.14826 1.16416 1.17376 1.18908 1.19324 1.21055 1.22178 1.23081 1.24859 1.27695 1.30089 1.30742 1.34339 1.35251 1.38680 1.42268 1.45336 1.47484 1.50372 1.54423 1.57307 1.75129 1.78779 1.80070 22.27930 22.35457 22.47261 22.47899 22.51286 22.53691 22.55741 22.55848 22.56045 22.57794 22.58491 22.62403 22.62814 22.65010 22.65899 22.68394 22.69053 22.69891 22.71636 22.72553 22.78121 22.79368 31.55099 41.53486 41.56096 41.57529 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O N C C C C C C C C C C C C C C C C C C C C C C 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 -0.253660 -0.263834 -0.267987 -0.145198 0.007369 -0.456768 -0.463854 -0.372611 -0.362168 -0.640330 -0.371331 0.253690 -0.621386 0.514067 0.508888 -0.450338 -0.366891 -0.379269 -0.422425 -0.225141 -0.241887 -0.370160 -0.359060 -0.244216 0.316463 -0.538421 0.205366 0.250812 0.225862 0.227818 0.212496 0.221647 0.198684 0.222571 0.248728 0.231117 0.193925 0.218669 0.256638 0.243065 0.225968 0.233525 0.260845 0.260251 0.229444 0.225083 0.225444 0.249627 0.237050 0.228283 0.220506 0.244343 0.218690 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N C C C C C C C C C C C C C C C C C C C C C C -0.253660 -0.263834 -0.267987 -0.145198 0.212735 0.019906 -0.023540 0.047720 0.109131 0.003380 -0.114693 0.253690 -0.152353 0.514067 0.508888 -0.216813 -0.106045 -0.119019 -0.192981 -0.000058 -0.016443 -0.120532 -0.122010 -0.015932 0.316463 0.145118 0.00000 4.58298886e-01 -3.52078112e-01 1.28083606e+00 3.29390369e+02 -1.31047057e+01 2.12587597e+02 -2.14180724e+00 -1.77191133e+01 2.12011839e+02 -12.8825 -9.2363 -6.8494 -0.0009 -0.0006 -0.0003 8.8495 15.1347 25.5945 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.0517 14.7241 25.5190 29.2359 36.9326 38.9209 43.3525 46.4818 56.7911 81.2444 101.6237 133.7539 142.0368 166.7606 170.8581 184.0242 185.7221 213.3451 229.9615 241.3240 251.4088 286.7524 298.3229 322.4928 342.1726 359.2846 404.2726 405.6953 413.8451 425.6146 449.7671 485.5644 498.6659 516.0764 550.6736 557.7674 576.5781 590.0330 612.3736 632.2129 652.1214 699.0058 707.3347 712.0502 735.4727 770.4079 786.8425 800.5060 812.3051 814.7744 832.7735 843.6426 855.5976 865.5780 868.7318 890.5443 907.9032 921.8347 923.6340 939.3276 965.5365 970.6016 978.3841 981.0048 989.3716 990.5630 996.0331 1003.6579 1026.2671 1029.0169 1033.0341 1047.0772 1080.6202 1102.0110 1104.9217 1112.6415 1112.7950 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