Gaussian 09 GINC-KIMIK2020 CBGUSER 000216672 EM64L-G09RevD.01 22-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 345.6971999999997 0 1 AuxInfo=1/0/N:25,26,10,21,22,23,24,8,9,17,18,19,20,6,7,11,15,16,12,13,14,1,3,4,5,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:48ClO1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s7;s8s9;s3;s11;s1s4s12;s2s5s12;s4;s5;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32735.inp" -scrdir="/scratch/" chk=000216672.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 000216672 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 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 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 3 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 13 14 6 7 11 5 13 15 14 16 8 27 28 9 29 30 10 31 32 10 33 34 35 36 12 37 38 13 14 17 18 19 20 21 39 22 40 23 41 24 42 25 43 25 44 26 45 26 46 47 48 1.6846 1.2051 1.5021 1.5012 1.5043 1.4395 1.4439 1.4612 1.4693 1.4446 1.538 1.1112 1.1115 1.5373 1.1119 1.1114 1.5336 1.1046 1.1088 1.5336 1.1086 1.1048 1.1054 1.1063 1.4883 1.116 1.1163 1.3616 1.4786 1.4024 1.4056 1.4089 1.4051 1.3972 1.0912 1.3965 1.0899 1.3947 1.0933 1.3969 1.0891 1.3985 1.0901 1.3992 1.0899 1.3993 1.09 1.3977 1.0896 1.089 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 13 4 4 14 3 3 3 8 8 27 3 3 3 9 9 29 6 6 6 10 10 31 7 7 7 10 10 33 8 8 8 9 9 35 3 3 3 12 12 37 11 11 13 1 1 4 2 2 5 4 4 17 5 5 19 15 15 21 15 15 22 16 16 23 16 16 24 17 17 25 18 18 25 19 19 26 20 20 26 21 21 22 23 23 24 3 3 3 4 4 4 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 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 7 11 11 13 15 15 14 16 16 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 12 37 38 37 38 38 13 14 14 4 12 12 5 12 12 17 18 18 19 20 20 21 39 39 22 40 40 23 41 41 24 42 42 25 43 43 25 44 44 26 45 45 26 46 46 22 47 47 24 48 48 111.049 109.8332 110.77 104.88 116.2104 117.1926 108.6046 117.7271 123.3638 109.7058 112.7729 107.8125 109.8463 109.3556 107.2537 109.875 107.7647 112.7001 109.5246 110.0798 106.7888 111.0852 109.6558 109.2554 110.6127 109.5583 106.5605 111.1323 109.296 109.5917 109.6064 110.583 106.5155 109.8087 110.1968 110.213 110.2111 110.1702 106.1864 109.4942 113.3335 108.3 109.7087 109.0067 106.8826 128.7816 123.1062 108.1087 119.4261 128.6166 111.7938 122.5487 132.4 104.982 122.909 115.9054 121.1609 116.883 122.4872 120.5948 119.0127 120.6087 120.3778 118.9168 120.6236 120.4587 119.1834 120.4278 120.3801 119.1932 121.0301 119.7758 120.3992 119.5812 120.0193 120.4384 119.6068 119.9545 120.6236 119.4307 119.9457 120.637 119.4217 119.9407 120.0696 119.979 119.9513 119.7616 120.081 120.157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 13 13 15 15 5 5 15 15 5 5 13 13 4 4 16 16 4 4 14 14 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 3 3 37 37 38 38 11 11 14 14 11 11 13 13 4 4 18 18 4 4 17 17 5 5 20 20 5 5 19 19 15 15 39 39 15 15 40 40 16 16 41 41 16 16 42 42 17 17 43 43 18 18 44 44 19 19 45 45 20 20 46 46 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 5 5 5 5 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 8 8 8 8 8 8 8 8 8 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 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 8 27 28 8 27 28 9 29 30 9 29 30 12 37 38 12 37 38 14 16 14 16 1 12 1 12 17 18 17 18 2 12 2 12 19 20 19 20 10 31 32 10 31 32 10 31 32 10 33 34 10 33 34 10 33 34 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 8 35 36 13 14 13 14 13 14 1 4 1 4 2 5 2 5 21 39 21 39 22 40 22 40 23 41 23 41 24 42 24 42 25 43 25 43 25 44 25 44 26 45 26 45 26 46 26 46 22 47 22 47 21 47 21 47 24 48 24 48 23 48 23 48 59.8308 -62.9526 178.8337 -177.2992 59.9174 -58.2963 -59.7071 -178.9815 63.4509 177.9649 58.6905 -58.8772 165.661 -71.4977 46.9128 -71.3045 51.5368 169.9472 12.8553 159.2104 143.9901 -69.6548 172.457 -11.7961 41.8935 -142.3595 -22.5617 155.6483 102.5177 -79.2722 173.0963 -9.5884 29.0547 -153.63 173.5273 -4.3322 -45.4273 136.7132 -57.6379 179.789 63.342 66.8613 -55.7118 -172.1588 -175.6862 61.7407 -54.7063 57.3199 -63.777 179.8433 175.5112 54.4142 -61.9655 -67.3643 171.5387 55.159 55.3617 176.9472 -66.1832 177.3798 -61.0348 55.8349 -65.4398 56.1457 173.0153 -55.1675 -176.7443 66.403 65.7471 -55.8298 -172.6824 -177.1159 61.3073 -55.5454 -71.6129 107.6218 163.4186 -17.3467 46.6965 -134.0687 0.506 -174.7519 -178.8195 5.9226 -0.1372 -177.0724 179.2352 2.3 178.1156 -1.561 -0.0028 -179.6794 -178.6557 0.9975 -0.4117 179.2414 -177.3258 3.7445 0.5767 -178.353 176.8733 -3.4598 -0.9087 178.7582 0.3806 -179.8023 -179.942 -0.1249 0.4531 -179.713 -179.2006 0.6333 0.1416 -179.8135 179.0718 -0.8833 0.5287 -179.7315 -179.1425 0.5973 -0.3407 179.7193 179.843 -0.097 -0.0839 179.8561 -179.9173 0.0228 -0.5178 179.7403 179.4371 -0.3048 0.1777 179.9193 -179.5608 0.1809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 105722 LenC2= 17700 LenP2D= 54168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 7.84D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00310 0.00419 0.00500 0.00542 0.00660 0.00737 0.00946 0.01039 0.01203 0.01277 0.01479 0.01586 0.01727 0.01833 0.02008 0.02044 0.02058 0.02073 0.02088 0.02090 0.02102 0.02106 0.02109 0.02113 0.02115 0.02118 0.02121 0.02123 0.02130 0.02132 0.02145 0.02179 0.02605 0.02948 0.03969 0.04212 0.04274 0.04439 0.04897 0.04987 0.05006 0.05495 0.05813 0.06137 0.06457 0.06602 0.07874 0.07953 0.07969 0.08441 0.08786 0.09039 0.09133 0.10042 0.11949 0.12336 0.13351 0.14974 0.15750 0.15838 0.15960 0.15989 0.15999 0.15999 0.16000 0.16002 0.16005 0.16024 0.16046 0.18157 0.18351 0.19776 0.21095 0.21858 0.21995 0.22010 0.22023 0.22203 0.23178 0.23552 0.23642 0.24144 0.24764 0.24995 0.25182 0.25679 0.27470 0.27783 0.28270 0.28683 0.28972 0.30389 0.31567 0.31875 0.31980 0.32051 0.32272 0.32414 0.32453 0.32504 0.32543 0.32728 0.32756 0.32858 0.33016 0.33118 0.33167 0.33208 0.33768 0.34055 0.34525 0.34695 0.34808 0.34818 0.34833 0.34850 0.34881 0.34964 0.35074 0.35220 0.36512 0.38314 0.39856 0.41435 0.41490 0.41778 0.41975 0.44287 0.45057 0.45241 0.45412 0.45857 0.45973 0.46253 0.47007 0.49583 0.52158 0.91876 RFO step: Lambda=-2.16934445D-07. 1 2 3 0.00207317 0.00000279 0.00000000 0.00000165 0.00000038 0.00000038 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 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 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-0.00006 -0.00002 -0.00001 -0.00008 -0.00003 -0.00011 -0.00006 -0.00001 0.00002 0.00009 0.00011 -0.00001 0.00004 -0.00008 -0.00003 0.00001 -0.00004 0.00000 -0.00005 0.00007 0.00011 0.00001 0.00006 0.00008 0.00008 0.00006 0.00006 -0.00008 -0.00008 -0.00013 -0.00013 3.37171 2.39119 2.80841 2.80973 2.81814 2.71464 2.65693 2.74022 2.73591 2.70587 2.91445 2.12324 2.09188 2.91282 2.08765 2.12005 2.92064 2.09234 2.09239 2.92059 2.09272 2.09213 2.09124 2.09767 2.84069 2.11299 2.09126 2.59951 2.77503 2.67426 2.67211 2.68132 2.67971 2.66613 2.06783 2.66759 2.06741 2.66581 2.06357 2.66552 2.06618 2.67306 2.06975 2.67248 2.06962 2.67232 2.07010 2.67191 2.07036 2.06958 2.06967 1.94875 1.93896 1.95532 1.83670 2.08111 2.18337 1.90835 2.10730 2.20196 1.93518 1.94266 1.88897 1.90086 1.92218 1.87303 1.93671 1.89202 1.93415 1.92312 1.91046 1.86605 1.93204 1.90874 1.89716 1.93316 1.91097 1.88071 1.93270 1.89921 1.90726 1.91097 1.93270 1.87994 1.91917 1.92866 1.90834 1.93118 1.90827 1.86735 1.97270 1.95152 1.87038 1.87698 1.91066 1.87947 2.25339 2.16242 1.86692 2.09092 2.22226 1.96977 2.17162 2.26940 1.84170 2.10172 2.07335 2.10809 2.06534 2.11792 2.09983 2.08219 2.09229 2.10868 2.08341 2.09102 2.10875 2.08301 2.08776 2.11205 2.08683 2.09801 2.09830 2.10189 2.08526 2.09601 2.10055 2.08572 2.09683 2.10789 2.07929 2.09599 2.10459 2.08223 2.09631 2.08996 2.09669 2.09652 2.08402 2.10000 2.09917 1.02606 -1.09286 3.13608 -3.06053 1.10374 -0.95050 -1.02468 -3.13878 1.10167 3.07093 0.95683 -1.08590 2.92405 -1.23809 0.81760 -1.16620 0.95486 3.01054 0.04794 2.83074 2.60756 -0.89283 3.07356 -0.04675 0.55837 -2.56194 -0.59470 2.53901 1.84165 -1.30782 3.07868 -0.03287 0.32022 -2.79132 2.78897 -0.36769 -0.77551 2.35102 -0.98799 -3.12263 1.11152 1.15533 -0.97931 -3.02835 -3.07827 1.07028 -0.97876 0.98435 -1.11687 3.11786 3.08004 0.97881 -1.06964 -1.15578 3.02618 0.97773 0.94921 3.08614 -1.14612 3.06952 -1.07674 0.97419 -1.14204 0.99489 3.04582 -0.94740 -3.08284 1.14796 1.14681 -0.98863 -3.04102 -3.06598 1.08177 -0.97061 -1.34177 1.83655 2.77885 -0.32601 0.74160 -2.36326 0.08198 -3.08284 -3.09149 0.02688 0.00696 3.11618 -3.10484 0.00438 3.13800 0.00354 0.00445 -3.13002 3.12768 -0.01566 -0.02182 3.11803 3.12536 0.01230 -0.00133 -3.11440 -3.14080 -0.00922 -0.01456 3.11701 0.01235 -3.13653 -3.13644 -0.00214 0.02256 -3.13282 -3.11727 0.01053 0.01582 -3.13199 3.12848 -0.01933 0.01624 -3.13639 -3.11533 0.01522 -0.01158 3.13634 3.13735 0.00208 -0.00607 3.12920 -3.13378 0.00149 -0.01422 3.13129 3.13364 -0.00403 -0.00199 3.13569 -3.13246 0.00522 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000020 0.008804 0.002073 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.579924e-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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 13 14 6 7 11 5 13 15 14 16 8 27 28 9 29 30 10 31 32 10 33 34 35 36 12 37 38 13 14 17 18 19 20 21 39 22 40 23 41 24 42 25 43 25 44 26 45 26 46 47 48 1.784 1.2653 1.4861 1.4869 1.4914 1.4365 1.4061 1.45 1.4476 1.4317 1.5423 1.1236 1.107 1.5414 1.1047 1.1219 1.5455 1.1072 1.1073 1.5455 1.1074 1.1071 1.1066 1.1101 1.5032 1.1181 1.1066 1.3755 1.4685 1.4152 1.4141 1.4189 1.4181 1.4109 1.0943 1.4116 1.094 1.4107 1.092 1.4106 1.0934 1.4146 1.0953 1.4143 1.0952 1.4142 1.0955 1.414 1.0956 1.0952 1.0952 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 7 5 5 13 4 4 14 3 3 3 8 8 27 3 3 3 9 9 29 6 6 6 10 10 31 7 7 7 10 10 33 8 8 8 9 9 35 3 3 3 12 12 37 11 11 13 1 1 4 2 2 5 4 4 17 5 5 19 15 15 21 15 15 22 16 16 23 16 16 24 17 17 25 18 18 25 19 19 26 20 20 26 21 21 22 23 23 24 3 3 3 4 4 4 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 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 7 11 11 13 15 15 14 16 16 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 12 37 38 37 38 38 13 14 14 4 12 12 5 12 12 17 18 18 19 20 20 21 39 39 22 40 40 23 41 41 24 42 42 25 43 43 25 44 44 26 45 45 26 46 46 22 47 47 24 48 48 111.6554 111.0807 112.0306 105.2305 119.2336 125.0689 109.3479 120.7385 126.1788 110.8751 111.3014 108.2248 108.9124 110.1367 107.3251 110.9717 108.404 110.8108 110.185 109.4625 106.9199 110.695 109.3615 108.6974 110.764 109.4929 107.7576 110.735 108.813 109.2788 109.4901 110.7392 107.7128 109.9591 110.5054 109.3379 110.6525 109.3356 106.9895 113.0394 111.8094 107.1572 107.5451 109.469 107.6877 129.1128 123.8884 106.9725 119.7976 127.3359 112.8542 124.4346 130.0192 105.5189 120.4285 118.7893 120.7807 118.3406 121.3468 120.3067 119.304 119.8803 120.8144 119.3744 119.7993 120.8262 119.3509 119.6182 121.0102 119.57 120.2043 120.2232 120.4285 119.4784 120.0917 120.3512 119.5048 120.1392 120.7733 119.1355 120.0903 120.5842 119.3032 120.1096 119.7453 120.1313 120.1223 119.4034 120.3218 120.2744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 13 13 15 15 5 5 15 15 5 5 13 13 4 4 16 16 4 4 14 14 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 3 3 37 37 38 38 11 11 14 14 11 11 13 13 4 4 18 18 4 4 17 17 5 5 20 20 5 5 19 19 15 15 39 39 15 15 40 40 16 16 41 41 16 16 42 42 17 17 43 43 18 18 44 44 19 19 45 45 20 20 46 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 5 5 5 5 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 8 8 8 8 8 8 8 8 8 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 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 8 27 28 8 27 28 9 29 30 9 29 30 12 37 38 12 37 38 14 16 14 16 1 12 1 12 17 18 17 18 2 12 2 12 19 20 19 20 10 31 32 10 31 32 10 31 32 10 33 34 10 33 34 10 33 34 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 8 35 36 13 14 13 14 13 14 1 4 1 4 2 5 2 5 21 39 21 39 22 40 22 40 23 41 23 41 24 42 24 42 25 43 25 43 25 44 25 44 26 45 26 45 26 46 26 46 22 47 22 47 21 47 21 47 24 48 24 48 23 48 23 58.7854 -62.6158 179.6809 -175.3699 63.2288 -54.4745 -58.6944 -179.8246 63.1365 175.9855 54.8553 -62.1836 167.3698 -71.0949 46.6823 -66.9946 54.5407 172.318 2.74 162.2464 149.3311 -51.1625 176.1351 -2.6775 32.0835 -146.7291 -34.0742 145.4843 105.4512 -74.9902 176.3906 -1.8733 18.2791 -159.9849 159.832 -21.0453 -44.3251 134.7975 -56.6234 -178.9293 63.6701 66.1723 -56.1336 -173.5342 -176.3819 61.3122 -56.0884 56.3856 -64.0026 178.6312 176.4616 56.0733 -61.2928 -66.2297 173.382 56.0159 54.4035 176.8452 -65.6474 175.8863 -61.672 55.8354 -65.414 57.0276 174.5351 -54.2845 -176.6391 65.7678 65.6995 -56.6551 -174.2482 -175.6729 61.9725 -55.6206 -76.8933 105.2219 159.1973 -18.6875 42.4701 -135.4147 4.6774 -176.6186 -177.1584 1.5457 0.3958 178.5262 -177.8884 0.2419 179.8016 0.2125 0.2519 -179.3372 179.1913 -0.9101 -1.2517 178.6468 179.0606 0.7003 -0.0715 -178.4318 -179.9451 -0.5232 -0.8395 178.5824 0.7112 -179.7068 -179.7036 -0.1216 1.2975 -179.4957 -178.6 0.6068 0.9068 -179.4505 179.2437 -1.1136 0.931 -179.7042 -178.4907 0.8741 -0.6636 179.7011 179.7569 0.1217 -0.3517 179.2836 -179.5534 0.0818 -0.8197 179.4047 179.5411 -0.2346 -0.1096 179.6662 -179.4692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 345.6971999999997 AuxInfo=1/0/N:25,26,10,21,22,23,24,8,9,17,18,19,20,6,7,11,15,16,12,13,14,1,3,4,5,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:48ClO1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s7;s8s9;s3;s11;s1s4s12;s2s5s12;s4;s5;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.110500 0.000000 3.606533 4.010842 0.000000 2.704212 3.505041 4.472043 0.000000 3.887347 2.348729 4.547890 1.439482 0.000000 4.552698 5.228893 1.502125 5.847264 5.983280 0.000000 4.645342 3.715939 1.501199 4.861534 4.571267 2.475845 0.000000 5.326613 6.345930 2.485887 6.787783 6.970057 1.537953 2.928034 0.000000 5.410869 5.153072 2.487153 5.950583 5.787877 2.929405 1.537271 2.509510 0.000000 6.101261 6.205938 2.936179 7.079349 7.017260 2.532621 2.532761 1.533575 1.533560 0.000000 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6.609201 7.919351 5.346336 4.279075 4.756598 2.847225 4.718549 2.176556 4.483941 6.015231 1.092010 3.446040 5.653034 6.931164 2.184006 3.922104 6.781134 3.449577 7.416199 7.901579 4.514859 5.388382 9.279828 8.551453 6.843093 6.525678 8.777511 7.981034 5.145813 6.224296 3.681546 6.472691 0.000000 4.971146 4.785290 6.989849 2.631143 2.727170 8.298852 7.287672 9.411340 8.507254 9.676626 5.958350 4.537179 3.870681 3.989185 2.729806 2.183240 3.489898 3.032007 3.451494 1.093383 4.316342 3.971779 3.919196 2.176654 4.528497 3.443514 8.710952 8.290943 6.463391 7.686927 10.361578 9.283191 8.328060 8.913270 10.546437 10.073160 6.284979 6.198560 3.876585 3.113177 4.348351 0.000000 6.143693 6.982833 7.853305 4.653731 5.007547 9.267316 7.598137 9.636836 7.995966 9.432914 7.777858 6.457102 5.625422 6.152935 3.430495 5.028981 2.170517 3.924672 5.551966 5.125330 1.095276 3.440555 6.103535 5.705632 2.180420 6.174154 9.989134 9.577819 6.599741 8.367872 10.727458 9.182757 7.361221 8.078892 9.857039 10.131909 8.433061 8.345934 2.510460 5.018481 5.879143 5.151589 0.000000 4.946304 8.163264 8.345263 4.634276 5.819001 9.514687 8.862298 10.136300 9.510817 10.593547 7.915074 6.692021 5.353235 6.981236 3.430764 6.067017 3.926067 2.171419 7.303242 5.451378 3.440855 1.095211 7.910980 6.247579 2.180606 7.451469 10.364553 9.315182 8.142805 9.727139 11.067423 9.509709 8.813851 10.066797 11.139121 11.389409 8.771681 7.907783 5.020276 2.511717 7.945349 4.630543 4.348303 0.000000 8.567293 4.723662 8.500916 5.871652 4.612443 9.824891 7.943599 10.805507 9.074974 10.397428 7.710808 6.580325 6.867324 5.144757 6.232954 3.432082 5.876500 7.312765 2.166781 3.921429 6.705041 7.999639 1.095463 3.437089 7.731252 2.180216 9.825266 10.316323 7.011638 7.821460 11.770589 11.051346 9.290396 8.903117 11.236829 10.410202 7.440466 8.492790 5.235088 7.794600 2.506807 5.014563 6.772818 8.925654 0.000000 7.462774 6.264381 9.207904 4.990824 4.649110 10.542491 9.297807 11.672437 10.528511 11.783384 8.146668 6.748762 6.280499 5.853835 4.887383 3.434419 5.137599 5.131228 3.925857 2.168585 5.599156 5.612572 3.437385 1.095606 5.831512 2.180340 10.835526 10.615697 8.391933 9.548061 12.636029 11.618518 10.420650 10.766068 12.657394 12.083568 8.272163 8.475042 5.354889 5.333283 5.017660 2.497219 6.125106 6.143919 4.346892 0.000000 6.232588 8.494100 8.946465 5.365137 6.205253 10.253054 9.069207 10.668573 9.504155 10.783446 8.755649 7.446669 6.275144 7.450541 3.915232 6.270833 3.443593 3.443304 7.166872 5.881109 2.180777 2.180411 7.649937 6.456376 1.095195 7.328903 11.095912 10.307402 8.193001 9.943662 11.693972 10.048056 8.747455 9.814326 11.203206 11.591699 9.560942 9.038218 4.353191 4.353054 7.712236 5.464480 2.513485 2.513789 8.495649 6.497296 0.000000 8.962200 6.254304 9.839202 6.234964 5.356517 11.195310 9.578861 12.278115 10.779627 12.103200 8.866663 7.558883 7.467802 6.303179 6.306693 3.925146 6.144629 6.975914 3.447436 3.445177 6.685631 7.470115 2.182515 2.181806 7.336670 1.095245 11.317513 11.484977 8.625399 9.617868 13.255372 12.385275 10.836947 10.778166 12.968043 12.241670 8.752722 9.432035 5.919940 7.360059 4.355385 4.347717 6.882093 8.188729 2.516348 2.515735 7.972441 0.000000 0.2824161 0.1220719 0.0991820 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= 296 296 296 296 296 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 105722 LenC2= 17603 LenP2D= 53730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 8.16D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 296 296 296 296 296 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1510.87571785315 -1509.97452369475 0.901194158395 -1510.96866314982 -0.994139455065 -1511.38711336232 -0.418450212500 -1511.39426198065 -0.007148618329 -1511.42351787503 -0.029255894378 -1511.42449475139 -0.000976876368 -1511.42465501992 -0.000160268525 -1511.42471945688 -0.000064436962 -1511.42472370160 -0.000004244722 -1511.42504695577 -0.000323254172 -1511.42505530495 -0.000008349174 -1511.42505161971 0.000003685237 -1511.42505638485 -0.000004765137 -1511.42505656320 -0.000000178348 -1511.42505657962 -0.000000016422 -1511.42505658046 -0.000000000845 -1511.42505658062 -0.000000000157 -1511.42505658059 0.000000000034 -1511.42505658 19 1.505646747734e+03 -8.452124699611e+03 2.978437775570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 939524096 MDV= 939323971 LenX= 939323971 LenY= 939226186 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. 4.79951253e-01 -9.59626649e-01 -4.59688670e-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 17 8 7 7 7 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 -0.010583050 -0.046922447 0.001607664 -0.034076855 0.074558663 0.013545872 -0.010179307 0.008854353 0.010762503 -0.015453248 -0.006182449 -0.015850984 0.006342961 -0.003032140 0.015164400 0.007678349 -0.009714060 -0.004343315 0.009604582 -0.008402574 -0.003909014 -0.003054592 -0.004825692 0.002470700 0.002941113 0.002408716 -0.004982235 -0.003914957 -0.001201294 -0.004411855 -0.003685599 -0.009806114 0.000369500 0.001798426 0.016579949 0.001288261 0.023543609 0.045323466 0.007300711 0.030887681 -0.075060368 -0.018430685 0.001370907 0.001750977 0.012760376 -0.015521682 -0.006086468 -0.005651569 -0.006373258 0.009291617 0.000999253 0.001286219 -0.000488089 0.003705672 -0.009777479 0.004248213 -0.004366461 -0.001000345 -0.009789387 0.001486264 0.000902190 0.003120660 -0.008872448 0.003749140 -0.010133790 0.002307138 -0.000355606 0.009441933 -0.000414508 0.008298972 -0.003159009 0.002845929 0.006276372 -0.005364876 -0.008042709 0.008526009 0.007275465 0.000577545 -0.001506239 0.005508561 0.001196365 0.000494095 0.002598355 -0.001137581 -0.003493176 -0.000689383 0.001749968 -0.002886646 0.002140420 0.004120327 -0.001921576 0.000065606 0.001523902 0.001209637 0.001562530 0.000589447 0.000090828 -0.000152634 0.001824061 -0.000094135 0.002258410 -0.000449767 -0.000620396 -0.000619491 -0.000986380 -0.000084457 0.001942564 0.002006790 -0.000219358 0.000650309 -0.002257196 -0.002131598 0.002157077 -0.005122028 -0.001083290 0.001948019 0.001251997 0.000371209 0.000909369 0.002636130 0.001640719 -0.001850066 -0.000390273 -0.001042381 -0.002666014 0.000089184 0.000290850 0.001465908 -0.003248110 0.001838005 -0.003157146 0.001008733 -0.000756255 0.003566423 -0.000820474 0.003510321 -0.001662363 0.001176550 0.002764787 -0.001917771 -0.002874898 0.004398503 0.003256058 0.000197247 0.075060368 0.012517340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1511.44237907879 -1511.44239589574 -0.000016816943 -1511.44239637666 -0.000000480923 -1511.44289826483 -0.000501888174 -1511.44290561466 -0.000007349824 -1511.44290157722 0.000004037435 -1511.44290626953 -0.000004692306 -1511.44290647925 -0.000000209719 -1511.44290648185 -0.000000002601 -1511.44290648260 -0.000000000748 -1511.44290648257 0.000000000030 -1511.44290648268 -0.000000000110 -1511.44290648 12 1.504819247533e+03 -8.398719843350e+03 2.952171178539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 939524096 MDV= 939323971 LenX= 939323971 LenY= 939226186 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 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 -100.732790 -18.734128 -14.099672 -14.082410 -13.979545 -10.010300 -10.001994 -9.972135 -9.960089 -9.927533 -9.926751 -9.925668 -9.925221 -9.923795 -9.923576 -9.922015 -9.913401 -9.912143 -9.910099 -9.908499 -9.908246 -9.908107 -9.902635 -9.883125 -9.882949 -9.880855 -9.211647 -7.037933 -7.023488 -7.022818 -0.993803 -0.931227 -0.840424 -0.832103 -0.809052 -0.790389 -0.763039 -0.745692 -0.712139 -0.696488 -0.684119 -0.681527 -0.669557 -0.668470 -0.631166 -0.579851 -0.577501 -0.571892 -0.564818 -0.551058 -0.544643 -0.524648 -0.518812 -0.505976 -0.482237 -0.472549 -0.456325 -0.445490 -0.439405 -0.430858 -0.423684 -0.415466 -0.406369 -0.401739 -0.399362 -0.393353 -0.392599 -0.390916 -0.382593 -0.378360 -0.368696 -0.359214 -0.353220 -0.351014 -0.340889 -0.340279 -0.333991 -0.330267 -0.326719 -0.325211 -0.322096 -0.313681 -0.310126 -0.298689 -0.295252 -0.292058 -0.273034 -0.266093 -0.263900 -0.261815 -0.245232 -0.244048 -0.230427 -0.213412 -0.209128 -0.187153 -0.155772 -0.070257 -0.059949 -0.056892 -0.040357 -0.032296 -0.028623 0.023360 0.054201 0.072456 0.089268 0.091481 0.099051 0.100721 0.103381 0.108177 0.112715 0.114070 0.117472 0.122910 0.127435 0.129318 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-0.05097 -0.06382 0.01494 0.00366 -0.05503 0.10926 -0.04781 -0.01140 -0.06211 0.00020 -0.00453 -0.00486 0.00375 -0.00228 0.01239 0.00270 0.00316 -0.00029 0.00241 -0.00275 0.05081 -0.02427 -0.03082 -0.00464 -0.00286 -0.00157 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74385 1.22399 0.97525 1.00853 1.10385 0.90398 1.80324 1.78131 1.80256 0.22661 0.22874 0.22733 0.93652 0.65318 0.92076 0.92428 0.54571 0.95097 1.13251 0.85917 0.97252 0.86333 1.22649 1.06490 1.08636 0.40413 0.24238 0.39474 1.15945 0.83080 0.83505 0.76384 0.93914 1.09864 0.95759 0.11560 0.24562 0.12538 1.15925 0.83088 0.82485 0.76972 1.04085 0.85716 1.14208 0.09613 0.09384 0.32258 1.15929 0.83082 0.82518 0.78693 0.99347 0.84061 1.19915 0.13659 0.09424 0.42818 1.17435 0.81421 0.73165 0.62623 0.81460 0.91768 0.89218 0.07190 0.18257 0.13089 1.17433 0.81419 0.73088 0.63202 0.93387 0.84461 0.85051 0.17284 0.11960 0.07778 1.17429 0.81423 0.72387 0.62484 0.90149 0.88906 0.86823 0.14415 0.16089 0.09148 1.17429 0.81423 0.72373 0.62487 0.86546 0.91427 0.88018 0.07718 0.18152 0.14211 1.17431 0.81428 0.72412 0.61413 0.87647 0.88688 0.88964 0.13226 0.13657 0.14971 1.17429 0.81413 0.72774 0.68899 0.83442 0.96021 0.85799 0.03983 0.23985 0.11466 1.17425 0.81394 0.74435 0.37900 0.91253 0.86623 0.84999 -0.15541 -0.18676 0.22205 1.17440 0.81385 0.73924 0.77447 0.85492 0.80976 0.87683 0.12246 -0.05117 0.24021 1.17449 0.81391 0.78479 0.24980 0.81505 0.90871 0.78168 0.15235 0.09634 0.17276 1.17437 0.81404 0.76080 0.36006 0.82809 0.89203 0.85586 0.03776 -0.02237 -0.13613 1.17437 0.81407 0.76451 0.32020 0.84837 0.89152 0.84028 -0.12384 -0.12876 0.15060 1.17437 0.81403 0.75413 0.54087 0.84544 0.89625 0.87613 0.18538 0.19589 0.06047 1.17438 0.81406 0.75377 0.54168 0.82201 0.86804 0.92759 0.14450 0.13040 0.20984 1.17437 0.81407 0.75381 0.55148 0.94641 0.89225 0.78179 0.15814 0.06238 0.23527 1.17435 0.81405 0.75134 0.53491 0.89601 0.93850 0.79127 0.05396 0.17037 0.22717 1.17442 0.81413 0.75713 0.52600 0.82198 0.86487 0.91650 0.11342 0.05999 0.15141 1.17442 0.81415 0.75629 0.52549 0.83033 0.88099 0.89296 0.16537 0.17825 -0.01625 1.17442 0.81414 0.75575 0.53103 0.90016 0.92928 0.77457 -0.02971 0.15027 0.21709 1.17441 0.81414 0.75575 0.52550 0.92080 0.90480 0.77919 0.13161 -0.02393 0.22646 1.17442 0.81417 0.75615 0.54027 0.83732 0.86232 0.90205 0.18665 0.09128 0.07705 1.17441 0.81418 0.75442 0.53737 0.91665 0.90913 0.77987 0.09731 0.05595 0.21191 0.51031 0.32169 0.51747 0.27541 0.51812 0.26070 0.50977 0.31041 0.51399 0.29579 0.51212 0.28362 0.51222 0.28541 0.51381 0.29403 0.51574 0.27281 0.51298 0.29735 0.50743 0.26248 0.51257 0.27096 0.51227 0.22422 0.51290 0.22179 0.50946 0.20429 0.51536 0.22959 0.51477 0.25158 0.51512 0.25180 0.51549 0.25552 0.51575 0.25686 0.51497 0.25060 0.51556 0.25461 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 Cl O N N N 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 0.039330 -0.246539 -0.071136 -0.137338 -0.294469 -0.356265 -0.350623 -0.392522 -0.397848 -0.398367 -0.452108 0.379826 -0.354969 0.050122 0.435491 0.448686 -0.342970 -0.386258 -0.369949 -0.351923 -0.199857 -0.202013 -0.216996 -0.208733 -0.241680 -0.251209 0.168000 0.207123 0.221180 0.179816 0.190217 0.204263 0.202367 0.192162 0.211446 0.189666 0.230095 0.216467 0.263511 0.265318 0.286249 0.255050 0.233657 0.233078 0.228990 0.227394 0.234432 0.229836 0.00000 1.10088460e+00 -9.28263790e-01 -6.15326694e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7982 -2.3594 -1.5640 3.9803 -141.2671 -157.9295 -155.1387 -0.9058 -2.7758 -6.5978 10.1780 -6.4844 -3.6936 -0.9058 -2.7758 -6.5978 70.1076 50.5108 0.3112 76.7631 1.8436 12.2827 28.4299 -1.7174 -6.7016 17.6267 -9587.2452 -3541.6021 -1435.8363 -625.0194 106.7199 -588.4747 -392.1053 -3.0945 -329.4206 -2094.9810 -1830.9178 -918.3856 -39.5491 15.5139 -269.2035 0 -1511.4429065 5.77E-9 3.881E-5 7.5670832,-4.8209893,-2.7460939,-0.6734395,-2.063743,-4.9052878 C01 [X(C21H22Cl1N3O1)] 1.1008846 -0.9282638 -0.6153267 @ -0.000030694 -0.000162267 -0.000018759 -0.000004409 0.000037124 0.000000643 0.000027217 0.000025775 -0.000001757 -0.000103549 -0.000020118 0.000057297 -0.000017387 -0.000041281 -0.000064227 -0.000013441 0.000036846 -0.000056954 -0.000017689 -0.000028825 0.000070340 0.000000418 -0.000013152 0.000024257 0.000022215 -0.000014453 0.000011407 -0.000025922 0.000024588 0.000000152 -0.000000289 0.000008210 -0.000052381 -0.000093518 0.000001837 -0.000010354 0.000103532 0.000178211 0.000001993 -0.000045897 -0.000034317 0.000047188 0.000132797 -0.000081592 -0.000116507 0.000145757 0.000099189 0.000042596 -0.000016135 0.000018503 0.000002657 -0.000039185 0.000031594 0.000041523 -0.000024308 -0.000001572 -0.000002791 -0.000027468 -0.000012561 -0.000002148 0.000004298 -0.000015269 0.000018879 0.000016596 0.000012561 -0.000045397 0.000036107 -0.000016817 0.000010847 -0.000004611 0.000025060 -0.000001779 -0.000015712 0.000009738 0.000026766 -0.000025658 -0.000017425 0.000002076 -0.000006312 -0.000024637 0.000010540 -0.000010328 -0.000014124 0.000015257 0.000031524 0.000013766 -0.000000829 0.000009005 -0.000004508 -0.000016963 0.000002750 -0.000000946 -0.000013711 -0.000011257 0.000002572 -0.000006592 -0.000005777 0.000008506 -0.000008576 -0.000001600 -0.000000851 0.000001473 0.000011595 0.000004556 -0.000001245 0.000002578 -0.000012121 -0.000010253 0.000001026 -0.000014018 0.000011633 0.000005551 -0.000008915 0.000025899 0.000001402 -0.000004270 0.000008034 0.000002615 -0.000007507 -0.000028681 0.000017457 -0.000003563 0.000010242 0.000003393 0.000013167 0.000000071 -0.000000720 0.000000851 0.000007475 -0.000003300 0.000011882 -0.000010146 0.000002383 -0.000010758 0.000011175 -0.000010125 0.000003068 -0.000004324 -0.000010632 0.000009652 0.000003456 -0.000014294 -0.000011391 0.000010499 345.6971999999997 AuxInfo=1/0/N:25,26,10,21,22,23,24,8,9,17,18,19,20,6,7,11,15,16,12,13,14,1,3,4,5,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:48ClO1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s7;s8s9;s3;s11;s1s4s12;s2s5s12;s4;s5;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000216672 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H22ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 345.6971999999997 0 1 AuxInfo=1/0/N:25,26,10,21,22,23,24,8,9,17,18,19,20,6,7,11,15,16,12,13,14,1,3,4,5,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:48ClO1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s7;s8s9;s3;s11;s1s4s12;s2s5s12;s4;s5;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30049.inp" -scrdir="/scratch/" chk=000216672-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 000216672 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 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 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 3 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000386 0.000082 0.084414 0.024863 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.438420e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2430.2865730875 312 724 312 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.6971999999997 AuxInfo=1/0/N:25,26,10,21,22,23,24,8,9,17,18,19,20,6,7,11,15,16,12,13,14,1,3,4,5,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:48ClO1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s7;s8s9;s3;s11;s1s4s12;s2s5s12;s4;s5;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.235778 0.000000 3.759119 4.013994 0.000000 2.766372 3.565673 4.543468 0.000000 3.965942 2.401680 4.628568 1.436541 0.000000 4.695176 5.198495 1.486137 5.904315 6.033179 0.000000 4.763138 3.724382 1.486931 4.904319 4.662980 2.459775 0.000000 5.491207 6.345215 2.494107 6.881895 7.076887 1.542253 2.932819 0.000000 5.553362 5.169245 2.495504 6.021300 5.916975 2.933633 1.541412 2.531358 0.000000 6.261763 6.203690 2.943357 7.162290 7.135081 2.540034 2.539947 1.545500 1.545489 0.000000 3.416713 3.132797 1.491351 3.780661 3.773680 2.455015 2.469554 3.824399 3.834357 4.353546 0.000000 2.837437 2.479373 2.497726 2.317678 2.321596 3.796605 3.046161 4.974121 4.411911 5.315748 1.503243 0.000000 1.783962 3.524200 3.329894 1.406124 2.258789 4.601709 3.991779 5.619301 5.118505 6.076542 2.600126 1.375518 0.000000 4.036616 1.265292 3.562498 2.353125 1.447623 4.892643 3.571582 6.032047 4.988178 6.076875 2.622618 1.468539 2.286479 0.000000 3.234525 4.799390 5.568131 1.450017 2.490134 6.940822 5.834699 7.722271 6.717014 7.945164 5.047014 3.636308 2.534303 3.650570 0.000000 5.220738 3.030502 6.002975 2.493193 1.431737 7.392925 5.914103 8.455190 7.158796 8.427095 5.088139 3.691043 3.602121 2.567575 3.071903 0.000000 4.305466 5.100309 6.061796 2.486723 2.958646 7.500824 6.000397 8.107855 6.702128 8.078608 5.766566 4.375660 3.522827 4.128680 1.415168 3.285459 0.000000 3.333433 6.008637 6.432858 2.465157 3.700115 7.684972 6.920869 8.458505 7.752153 8.867397 5.877793 4.575270 3.280054 4.815962 1.414052 4.150165 2.459757 0.000000 6.407649 3.005409 6.532424 3.747286 2.447855 7.904889 6.149890 8.914937 7.354945 8.667476 5.716357 4.479769 4.701504 3.098045 4.284942 1.418924 4.143316 5.458580 0.000000 5.571132 4.307199 7.051443 2.937940 2.484605 8.408105 7.143166 9.512022 8.381487 9.618970 6.043067 4.614893 4.209907 3.737765 3.153459 1.418086 3.557435 3.806260 2.460711 0.000000 5.215134 6.492816 7.273186 3.770908 4.338240 8.676270 7.202738 9.153407 7.729326 9.108343 7.081999 5.727738 4.766343 5.539494 2.438815 4.469292 1.410894 2.829414 5.242269 4.463246 0.000000 4.440780 7.226656 7.574728 3.757828 4.875464 8.825102 7.973810 9.451282 8.640194 9.799260 7.166929 5.877590 4.586552 6.067352 2.439372 5.144600 2.830860 1.411641 6.337400 4.677055 2.446678 0.000000 7.648872 4.268262 7.933760 4.917221 3.739362 9.290244 7.529769 10.315694 8.714490 10.037092 7.072829 5.840294 5.989729 4.463684 5.260869 2.442480 5.030914 6.283314 1.410705 2.826002 5.901844 7.007363 0.000000 6.968566 5.266007 8.365459 4.336446 3.764877 9.722332 8.355574 10.833475 9.589073 10.863473 7.342455 5.947510 5.616438 4.930269 4.389748 2.444354 4.553618 4.922285 2.830264 1.410555 5.213766 5.554009 2.441837 0.000000 5.273854 7.437966 7.951700 4.269952 5.136289 9.278999 8.103888 9.775723 8.636417 9.915491 7.697463 6.367880 5.202782 6.373569 2.820038 5.279959 2.452179 2.451620 6.248828 4.960836 1.414558 1.414259 6.841868 5.686172 0.000000 7.900307 5.259372 8.760741 5.163659 4.261306 10.124691 8.533046 11.204242 9.745830 11.060323 7.797456 6.472485 6.381799 5.232764 5.311733 2.829902 5.209830 6.065966 2.455896 2.453264 5.891694 6.672779 1.414177 1.413953 6.595380 0.000000 5.565780 5.140379 2.164296 6.468427 6.386051 1.123566 2.764633 2.182713 3.365158 2.827300 2.761939 4.209742 5.233097 5.094544 7.623606 7.658490 8.173033 8.442577 8.030973 8.730129 9.418875 9.644034 9.373796 9.979936 10.091715 10.276465 0.000000 4.380128 5.681564 2.112565 5.969298 6.284622 1.106952 3.404527 2.186168 3.930692 3.502570 2.636763 3.970273 4.587996 5.235726 7.005297 7.657382 7.740735 7.568547 8.324814 8.530463 8.888073 8.729042 9.696615 9.876745 9.335733 10.409358 1.796800 0.000000 4.507900 3.121351 2.113892 4.140609 3.795655 3.403859 1.104705 3.928752 2.184363 3.500795 2.660479 2.641454 3.477713 2.874704 4.990507 4.994206 5.025324 6.181837 5.201502 6.252832 6.242064 7.194392 6.580762 7.433113 7.226585 7.582921 3.761064 4.214075 0.000000 5.617057 3.532173 2.157530 5.507062 5.022089 2.760904 1.121886 3.367865 2.187909 2.835292 2.763254 3.496025 4.664469 3.751794 6.565157 6.146327 6.733827 7.704912 6.195113 7.437275 7.996707 8.819465 7.517888 8.565555 8.954464 8.609995 2.590668 3.757322 1.788964 0.000000 6.335010 7.224901 3.445016 7.869483 8.071109 2.176411 3.931812 1.107232 3.501630 2.197240 4.624317 5.896269 6.563836 6.974105 8.744909 9.445231 9.184624 9.423364 9.901567 10.485596 10.227715 10.428723 11.294639 11.808448 10.806963 12.184761 2.480390 2.524879 4.973368 4.181344 0.000000 5.012429 6.730141 2.761421 6.692681 7.089444 2.167811 3.343296 1.107253 2.811400 2.180972 4.107181 5.053733 5.432451 6.224211 7.368845 8.501474 7.753949 7.988557 9.081027 9.473346 8.686747 8.881498 10.491411 10.830307 9.209403 11.298747 3.091769 2.480815 4.154180 4.050013 1.788798 0.000000 5.088030 5.587339 2.767501 5.767581 5.881694 3.349099 2.168708 2.813877 1.107426 2.181055 4.121618 4.481247 4.894083 5.175962 6.262201 7.157115 6.201383 7.206657 7.486696 8.289616 7.101459 7.977318 8.851750 9.532507 7.936514 9.791335 4.052529 4.160748 2.481487 3.095830 3.836014 2.640774 0.000000 6.427674 5.371455 3.445322 6.541918 6.258679 3.930683 2.174516 3.501210 1.107114 2.196825 4.636564 5.065862 5.815044 5.367177 7.174707 7.371058 6.964860 8.311713 7.369300 8.665420 7.950805 9.137873 8.663927 9.779988 8.982346 9.788813 4.175005 4.973972 2.522251 2.485360 4.358971 3.834708 1.788333 0.000000 6.975915 7.204846 3.941845 7.990648 8.024438 3.504797 3.505556 2.193509 2.195373 1.106650 5.395080 6.285195 6.933947 7.048659 8.647019 9.311216 8.685089 9.534942 9.537961 10.498189 9.606162 10.363686 10.898163 11.740513 10.402913 11.930706 3.839792 4.350657 4.350379 3.849795 2.556691 2.507664 2.507605 2.560390 0.000000 6.980222 6.185693 3.369020 7.667167 7.465123 2.823938 2.825119 2.181055 2.181017 1.110060 4.587303 5.660505 6.607132 6.274262 8.571002 8.689138 8.712323 9.561488 8.801340 9.936754 9.818222 10.564671 10.133242 11.127923 10.688067 11.225441 2.652316 3.838884 3.837571 2.663338 2.503380 3.094085 3.094010 2.501551 1.781798 0.000000 4.461959 2.733353 2.171038 4.397550 4.051706 2.833314 2.718673 4.258562 4.180384 4.616176 1.118139 2.126822 3.425872 2.689133 5.755434 5.195759 6.413848 6.670086 5.611361 6.227750 7.784300 7.992171 6.907654 7.420354 8.486259 7.723959 2.679419 3.146205 2.966834 2.537856 4.945592 4.777651 4.709380 4.826696 5.713212 4.581355 0.000000 3.193313 4.012717 2.102960 4.137007 4.390095 2.561757 3.398515 3.999024 4.596643 4.867372 1.106624 2.143187 2.844560 3.409896 5.378077 5.683709 6.293584 5.972128 6.468954 6.448750 7.554236 7.284043 7.783229 7.772680 7.989831 8.369420 2.934589 2.256782 3.693752 3.712825 4.638391 4.189449 4.790951 5.508426 5.869352 5.140587 1.796313 0.000000 4.721931 4.481500 5.741433 2.711517 2.680029 7.216292 5.436727 7.797714 6.136346 7.588100 5.516430 4.170831 3.646064 3.690090 2.177862 2.996345 1.094266 3.447455 3.539287 3.651761 2.183982 3.925080 4.513233 4.591193 3.447905 4.968021 7.798721 7.601527 4.386185 6.083054 8.893387 7.554690 5.741986 6.263162 8.203005 8.142042 6.042610 6.210728 0.000000 3.038161 6.155044 6.420308 2.675502 3.984921 7.556704 7.115340 8.437153 8.034624 9.016983 5.723328 4.535292 3.224264 4.946165 2.175807 4.503331 3.446799 1.094049 5.896160 4.062013 3.923275 2.184604 6.730407 5.210296 3.447311 6.451054 8.295274 7.295168 6.494432 7.862645 9.331445 7.982942 7.541832 8.698143 9.735421 9.685591 6.516086 5.626068 4.344146 0.000000 6.503767 2.449962 6.021242 4.051210 2.656558 7.361632 5.444850 8.303259 6.609201 7.919351 5.346336 4.279076 4.756598 2.847227 4.718550 2.176556 4.483941 6.015232 1.092011 3.446039 5.653033 6.931164 2.184005 3.922105 6.781134 3.449577 7.416200 7.901580 4.514859 5.388382 9.279828 8.551453 6.843093 6.525679 8.777511 7.981034 5.145814 6.224296 3.681546 6.472692 0.000000 4.971145 4.785291 6.989849 2.631143 2.727169 8.298852 7.287671 9.411339 8.507254 9.676625 5.958349 4.537178 3.870680 3.989185 2.729806 2.183239 3.489898 3.032007 3.451493 1.093384 4.316341 3.971778 3.919196 2.176654 4.528496 3.443514 8.710951 8.290942 6.463390 7.686926 10.361577 9.283191 8.328060 8.913270 10.546436 10.073159 6.284979 6.198560 3.876584 3.113177 4.348351 0.000000 6.143693 6.982833 7.853304 4.653730 5.007547 9.267315 7.598136 9.636836 7.995966 9.432913 7.777857 6.457102 5.625421 6.152935 3.430495 5.028982 2.170517 3.924672 5.551966 5.125330 1.095276 3.440555 6.103536 5.705633 2.180420 6.174154 9.989134 9.577818 6.599741 8.367871 10.727457 9.182756 7.361221 8.078892 9.857038 10.131909 8.433061 8.345933 2.510459 5.018481 5.879143 5.151588 0.000000 4.946304 8.163265 8.345264 4.634277 5.819001 9.514687 8.862298 10.136301 9.510818 10.593547 7.915074 6.692021 5.353235 6.981236 3.430764 6.067017 3.926067 2.171420 7.303241 5.451378 3.440855 1.095212 7.910980 6.247579 2.180606 7.451469 10.364553 9.315183 8.142805 9.727139 11.067423 9.509709 8.813851 10.066798 11.139121 11.389409 8.771682 7.907784 5.020275 2.511717 7.945350 4.630543 4.348302 0.000000 8.567293 4.723662 8.500917 5.871652 4.612444 9.824890 7.943598 10.805507 9.074973 10.397427 7.710807 6.580325 6.867324 5.144758 6.232954 3.432082 5.876500 7.312766 2.166781 3.921429 6.705041 7.999639 1.095463 3.437090 7.731252 2.180216 9.825266 10.316323 7.011637 7.821459 11.770589 11.051346 9.290396 8.903117 11.236829 10.410202 7.440466 8.492789 5.235088 7.794601 2.506807 5.014563 6.772818 8.925654 0.000000 7.462773 6.264382 9.207905 4.990824 4.649110 10.542491 9.297807 11.672437 10.528511 11.783384 8.146668 6.748762 6.280498 5.853835 4.887384 3.434418 5.137599 5.131229 3.925857 2.168586 5.599156 5.612572 3.437385 1.095606 5.831512 2.180340 10.835526 10.615697 8.391932 9.548061 12.636029 11.618518 10.420651 10.766069 12.657394 12.083568 8.272164 8.475042 5.354889 5.333283 5.017661 2.497219 6.125106 6.143919 4.346893 0.000000 6.232588 8.494101 8.946466 5.365137 6.205253 10.253054 9.069208 10.668574 9.504156 10.783446 8.755649 7.446669 6.275144 7.450542 3.915233 6.270834 3.443594 3.443305 7.166872 5.881110 2.180778 2.180411 7.649938 6.456377 1.095195 7.328903 11.095912 10.307403 8.193001 9.943662 11.693972 10.048056 8.747455 9.814327 11.203206 11.591700 9.560942 9.038218 4.353191 4.353055 7.712237 5.464480 2.513485 2.513789 8.495649 6.497297 0.000000 8.962200 6.254305 9.839203 6.234964 5.356518 11.195310 9.578861 12.278115 10.779627 12.103200 8.866663 7.558883 7.467802 6.303180 6.306694 3.925145 6.144629 6.975915 3.447436 3.445177 6.685631 7.470115 2.182516 2.181806 7.336671 1.095245 11.317514 11.484977 8.625399 9.617868 13.255372 12.385276 10.836948 10.778167 12.968043 12.241671 8.752723 9.432035 5.919940 7.360059 4.355385 4.347717 6.882094 8.188729 2.516349 2.515735 7.972441 0.000000 C21H22ClN3O 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 0 345.6971999999997 AuxInfo=1/0/N:25,26,10,21,22,23,24,8,9,17,18,19,20,6,7,11,15,16,12,13,14,1,3,4,5,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:48ClO1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s7;s8s9;s3;s11;s1s4s12;s2s5s12;s4;s5;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2824161 0.1220719 0.0991820 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= 20910 NPrTT= 105722 LenC2= 17603 LenP2D= 53730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 8.16D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 296 296 296 296 296 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1510.90028011223 -1509.30072626177 1.599553850459 -1510.79937000693 -1.498643745155 -1511.40672813241 -0.607358125480 -1511.41040421992 -0.003676087514 -1511.44096301129 -0.030558791366 -1511.44223539427 -0.001272382977 -1511.44261984368 -0.000384449415 -1511.44271270551 -0.000092861827 -1511.44271756052 -0.000004855005 -1511.44271906191 -0.000001501397 -1511.44276018459 -0.000041122680 -1511.44276845150 -0.000008266910 -1511.44276749899 0.000000952509 -1511.44276864433 -0.000001145339 -1511.44276866088 -0.000000016547 -1511.44276866218 -0.000000001297 -1511.44276866242 -0.000000000239 -1511.44276866242 -0.000000000005 -1511.44276866 19 1.504819841487e+03 -8.398721008980e+03 2.952171825743e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314938 IEndB= 314938 NGot= 939524096 MDV= 939323455 LenX= 939323455 LenY= 939225670 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523300 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= 730000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 5.60D+02 1.39D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.68D+02 2.19D+00. 144 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 9.55D-01 7.63D-02. 144 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 8.99D-04 2.58D-03. 99 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 1.41D-07 2.92D-05. 10 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 1.94D-11 2.66D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 5.34D-15 5.37D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 688 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.068 8.256 275.909 16.611 -18.112 195.258 513.217 60.565 565.152 32.392 -73.594 370.206 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8724.900S 2017-11-22T04:41:36.000+01:00 -100.73278 -18.73413 -14.09967 -14.08241 -13.97954 -10.01029 -10.00199 -9.97213 -9.96009 -9.92753 -9.92674 -9.92566 -9.92521 -9.92379 -9.92357 -9.92200 -9.91341 -9.91215 -9.91010 -9.90849 -9.90824 -9.90811 -9.90262 -9.88313 -9.88295 -9.88085 -9.21163 -7.03792 -7.02348 -7.02280 -0.99380 -0.93122 -0.84042 -0.83209 -0.80904 -0.79038 -0.76303 -0.74569 -0.71214 -0.69649 -0.68412 -0.68153 -0.66956 -0.66847 -0.63116 -0.57985 -0.57750 -0.57189 -0.56482 -0.55106 -0.54464 -0.52465 -0.51881 -0.50597 -0.48224 -0.47254 -0.45632 -0.44548 -0.43940 -0.43084 -0.42368 -0.41546 -0.40637 -0.40174 -0.39936 -0.39335 -0.39260 -0.39092 -0.38259 -0.37836 -0.36870 -0.35921 -0.35322 -0.35102 -0.34089 -0.34028 -0.33399 -0.33027 -0.32672 -0.32521 -0.32210 -0.31368 -0.31013 -0.29869 -0.29524 -0.29206 -0.27304 -0.26609 -0.26390 -0.26182 -0.24523 -0.24404 -0.23042 -0.21341 -0.20913 -0.18715 -0.15578 -0.07025 -0.05995 -0.05688 -0.04035 -0.03229 -0.02862 0.02336 0.05420 0.07248 0.08927 0.09149 0.09906 0.10072 0.10339 0.10820 0.11271 0.11406 0.11748 0.12292 0.12744 0.12932 0.13100 0.13435 0.13553 0.13932 0.14240 0.15118 0.15877 0.15982 0.16312 0.16884 0.17188 0.18064 0.18565 0.18837 0.19255 0.20008 0.20664 0.20887 0.20992 0.21006 0.21542 0.21966 0.22181 0.22556 0.23177 0.23736 0.24381 0.25067 0.25227 0.25782 0.25879 0.26939 0.27867 0.28129 0.28297 0.28971 0.29275 0.29679 0.30512 0.30750 0.31814 0.32459 0.32677 0.32956 0.33405 0.33812 0.34235 0.34788 0.35048 0.35671 0.35805 0.35957 0.36435 0.36761 0.37185 0.37629 0.38008 0.38450 0.38659 0.38948 0.39903 0.40104 0.40463 0.41160 0.41581 0.42011 0.42298 0.42984 0.43660 0.44068 0.44228 0.44366 0.45538 0.46217 0.46552 0.47041 0.47767 0.48629 0.48979 0.49529 0.51340 0.51387 0.53123 0.54370 0.54647 0.55280 0.56677 0.56945 0.57946 0.59659 0.60261 0.60894 0.61880 0.62083 0.62967 0.63591 0.64951 0.66239 0.66622 0.67637 0.68608 0.69072 0.70226 0.71146 0.74403 0.74717 0.77546 0.78138 0.80009 0.80813 0.83455 0.83929 0.85476 0.86600 0.87792 0.89402 0.90060 0.90562 0.91007 0.92260 0.93147 0.93267 0.94206 0.95726 0.96162 0.97067 0.98469 0.99211 0.99557 1.01907 1.02314 1.03020 1.04105 1.05193 1.06216 1.08836 1.09237 1.10024 1.11404 1.12118 1.12740 1.14791 1.15410 1.16095 1.17559 1.17713 1.19382 1.20098 1.21168 1.24302 1.25363 1.27463 1.28131 1.31843 1.35637 1.38931 1.41233 1.47312 1.47953 1.48835 1.53077 1.54999 1.59436 1.75046 5.86381 5.88818 5.92990 8.90043 22.27358 22.31812 22.38106 22.50539 22.51819 22.54088 22.54488 22.55627 22.56227 22.59601 22.60920 22.61688 22.63103 22.65521 22.66032 22.67854 22.68117 22.68692 22.73764 22.75532 22.77021 31.50963 31.52711 31.55969 41.58435 217.82009 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 Cl O N N N 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 0.039439 -0.246549 -0.070901 -0.137459 -0.294492 -0.356179 -0.350843 -0.392512 -0.397551 -0.398543 -0.452340 0.379970 -0.355036 0.050116 0.435676 0.448713 -0.343084 -0.386264 -0.369799 -0.351936 -0.199889 -0.201994 -0.217039 -0.208705 -0.241684 -0.251158 0.167942 0.207112 0.221190 0.179833 0.190215 0.204252 0.202285 0.192121 0.211451 0.189699 0.230095 0.216535 0.263445 0.265348 0.286137 0.255043 0.233660 0.233066 0.228997 0.227375 0.234431 0.229810 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 Cl O N N N C C C C C C C C C C C C C C C C C C C C C 0.039439 -0.246549 -0.070901 -0.137459 -0.294492 0.018874 0.050180 0.001955 -0.003144 0.002607 -0.005710 0.379970 -0.355036 0.050116 0.435676 0.448713 -0.079639 -0.120916 -0.083663 -0.096893 0.033770 0.031072 0.011958 0.018670 -0.007253 -0.021348 0.00000 9.05730786e-01 1.24596247e+00 2.80769480e-01 3.20068046e+02 8.25582027e+00 2.75908556e+02 1.66113846e+01 -1.81124646e+01 1.95257964e+02 -11.6799 -5.3987 -4.7632 -0.0024 -0.0023 -0.0012 14.7414 20.7021 22.8961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0885 19.4778 22.8283 36.5448 52.2031 53.0096 60.3929 77.0054 105.8410 114.5705 124.6729 185.9842 203.5050 222.4330 236.9936 251.1914 259.4342 264.5487 276.4927 301.8505 316.0417 358.7485 363.2743 377.5685 406.1021 408.5366 432.4369 446.4063 451.7947 482.8335 499.0335 531.1427 552.2497 584.4498 611.9983 612.8898 639.4152 662.2619 681.6327 692.9311 701.4093 713.7874 757.2951 759.4836 766.0046 784.8351 802.8999 834.0767 844.3955 848.3159 853.3109 857.7741 904.7193 907.0348 923.3371 948.9097 956.4432 967.9702 977.5570 985.3365 986.4079 988.9885 990.5015 997.9488 1011.6983 1021.5493 1025.7068 1044.1515 1061.1397 1068.5655 1079.5639 1085.2795 1095.8536 1107.1441 1120.7499 1147.6758 1150.1623 1173.4888 1173.9293 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