Gaussian 09 GINC-KIMIK2063 CBGUSER 000211590 EM64L-G09RevD.01 19-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 304.2181999999998 0 1 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,9,10,7,8,23,24,15,16,21,22,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:56O1O1NNNNCCCCCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s5s7;s6s8;s3;s3;s4;s4;s5;s6;s11;s12;s13;s14;s1s15;s2s16;s15s22;s16s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-393.inp" -scrdir="/scratch/" chk=000211590.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211590 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R56 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 23 24 21 22 7 11 12 8 13 14 9 15 41 10 16 42 9 25 26 10 27 28 29 30 31 32 17 33 34 18 35 36 19 37 38 20 39 40 21 23 22 24 43 44 45 46 47 48 49 50 51 52 53 54 24 23 55 56 1.2204 1.2204 1.4955 1.5024 1.5 1.4955 1.5024 1.5 1.4787 1.3603 1.0266 1.4787 1.3603 1.0266 1.5471 1.1114 1.1112 1.5471 1.1114 1.1112 1.1143 1.1148 1.1148 1.1143 1.529 1.1133 1.1116 1.5291 1.1144 1.1113 1.529 1.1133 1.1116 1.5291 1.1144 1.1113 1.5511 1.3724 1.5511 1.3724 1.0959 1.0987 1.0951 1.0954 1.0987 1.095 1.0959 1.0987 1.0951 1.0954 1.0987 1.095 1.429 1.429 1.0885 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A99 A100 A101 A102 7 7 11 8 8 13 9 9 15 10 10 16 3 3 3 9 9 25 4 4 4 10 10 27 5 5 5 7 7 29 6 6 6 8 8 31 3 3 3 17 17 33 3 3 3 18 18 35 4 4 4 19 19 37 4 4 4 20 20 39 5 5 21 6 6 22 11 11 11 43 43 44 12 12 12 46 46 47 13 13 13 49 49 50 14 14 14 52 52 53 1 1 15 2 2 16 15 15 22 16 16 21 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 12 12 13 14 14 15 41 41 16 42 42 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 19 37 38 37 38 38 20 39 40 39 40 40 21 23 23 22 24 24 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 15 24 24 16 23 23 22 55 55 21 56 56 111.0721 112.0816 111.5938 111.0721 112.0816 111.5939 123.9636 117.3199 118.4457 123.9636 117.3199 118.4457 106.4562 110.8086 113.7921 109.5579 110.3522 105.8776 106.456 110.8088 113.792 109.558 110.3522 105.8775 110.9325 108.9354 110.3634 109.9588 110.4503 106.0743 110.9325 110.3634 108.9355 110.4503 109.9588 106.0743 109.8217 108.5284 112.745 109.0003 110.2151 106.403 110.1638 107.8393 112.8158 109.0099 110.2923 106.5648 109.8217 108.5283 112.745 109.0003 110.2151 106.4031 110.1638 107.8393 112.8157 109.01 110.2922 106.5649 113.7649 125.736 120.4967 113.7649 125.736 120.4967 112.0943 110.9416 110.9772 106.8522 107.8772 107.8961 112.2195 110.837 110.9668 107.0393 107.7763 107.7977 112.0942 110.9416 110.9772 106.8522 107.8772 107.8961 112.2196 110.837 110.9668 107.0393 107.7762 107.7977 117.0281 126.4398 116.5315 117.0281 126.4398 116.5315 122.8992 121.7957 115.3036 122.8992 121.7958 115.3036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 13 13 13 14 14 14 8 8 8 14 14 14 8 8 8 13 13 13 15 15 15 41 41 41 9 9 41 41 16 16 16 42 42 42 10 10 42 42 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 3 3 3 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 5 5 23 23 5 5 21 21 6 6 24 24 6 6 22 22 1 1 15 15 2 2 16 16 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 15 15 15 15 10 10 10 10 10 10 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 23 23 23 23 9 25 26 9 25 26 17 33 34 17 33 34 18 35 36 18 35 36 10 27 28 10 27 28 19 37 38 19 37 38 20 39 40 20 39 40 7 29 30 7 29 30 21 23 21 23 8 31 32 8 31 32 22 24 22 24 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 1 24 1 24 22 55 22 55 2 23 2 23 21 56 21 56 16 56 16 56 15 55 15 55 92.6623 -148.2813 -29.1108 -141.7512 -22.6948 96.4757 -158.8179 -39.753 77.8568 75.3238 -165.6113 -48.0015 72.2268 -168.9111 -51.5041 -162.4729 -43.6109 73.7961 92.6644 -148.279 -29.1086 -141.7491 -22.6925 96.4779 -158.8176 -39.7527 77.8571 75.3241 -165.611 -48.0012 72.2273 -168.9106 -51.5035 -162.4725 -43.6104 73.7967 81.4956 -157.3329 -41.2561 -92.421 28.7505 144.8273 -177.7987 2.7628 -3.9459 176.6156 81.4952 -41.2564 -157.3332 -92.4218 144.8266 28.7498 -177.7988 2.7627 -3.9457 176.6158 178.775 58.208 -58.5236 58.9047 -61.6623 -178.3939 -57.2915 -177.8585 65.4099 178.7752 -58.5235 58.208 58.9047 -178.394 -61.6624 -57.2915 65.4098 -177.8587 -68.7176 50.6466 170.5877 172.5077 -68.1281 51.813 56.0804 175.4447 -64.6143 -68.7639 50.8503 170.5916 173.0922 -67.2936 52.4477 56.4198 176.034 -64.2246 -68.7181 50.6462 170.5872 172.5073 -68.1284 51.8126 56.0799 175.4442 -64.6148 -68.7637 50.8505 170.5918 173.0924 -67.2934 52.4479 56.4198 176.0341 -64.2246 4.364 -175.9054 -176.165 3.5656 177.4969 -2.0402 -1.9067 178.5562 4.3642 -175.9056 -176.1648 3.5654 177.4971 -2.04 -1.9065 178.5564 178.1512 -2.284 -1.5505 178.0143 178.151 -2.2842 -1.5503 178.0145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 302 336 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 56 56 56 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= 21736 NPrTT= 108480 LenC2= 16082 LenP2D= 48178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.12D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 302 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00230 0.00240 0.00332 0.00337 0.00368 0.00369 0.00380 0.00382 0.00428 0.00435 0.00491 0.00585 0.00650 0.00844 0.00910 0.01154 0.01225 0.01483 0.01665 0.01728 0.01748 0.01812 0.02103 0.02119 0.02146 0.02217 0.02311 0.03906 0.03956 0.03960 0.04014 0.04022 0.04148 0.04220 0.04329 0.04558 0.05351 0.05374 0.05386 0.05388 0.05408 0.05426 0.05437 0.05473 0.05487 0.05491 0.05506 0.05522 0.05593 0.05632 0.05636 0.05638 0.08913 0.08971 0.09324 0.09328 0.09379 0.09387 0.09390 0.09438 0.12600 0.12629 0.12857 0.12858 0.12859 0.12896 0.12912 0.12955 0.14360 0.15624 0.15746 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16009 0.16013 0.16025 0.16093 0.18321 0.18479 0.18508 0.19802 0.21162 0.21642 0.21897 0.21935 0.21937 0.21969 0.22002 0.22017 0.22106 0.22617 0.23622 0.23921 0.24882 0.24998 0.25000 0.25335 0.26082 0.27245 0.27609 0.27898 0.27966 0.29503 0.29510 0.29515 0.29786 0.31866 0.32096 0.32110 0.32128 0.32142 0.32154 0.32194 0.32237 0.32254 0.32337 0.32348 0.32378 0.32429 0.32450 0.32452 0.32463 0.32473 0.32473 0.32628 0.32851 0.33347 0.33547 0.33828 0.33829 0.33830 0.33985 0.34141 0.34183 0.34192 0.34234 0.34238 0.34245 0.34319 0.34402 0.34713 0.34990 0.35077 0.35800 0.39094 0.41083 0.43294 0.43401 0.47789 0.51197 0.52881 0.52935 0.79455 0.95212 RFO step: Lambda=-1.07221817D-07. 1 2 3 0.00210782 0.00000162 0.00000000 0.00000092 0.00000016 0.00000016 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 R56 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 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-0.00039 -0.00032 -0.00027 -0.00021 -0.00021 -0.00027 -0.00066 -0.00073 -0.00021 -0.00027 -0.00066 -0.00073 2.43409 2.43409 2.79468 2.81411 2.81086 2.79468 2.81411 2.81086 2.76728 2.57074 1.95239 2.76728 2.57074 1.95239 2.94165 2.08743 2.10787 2.94165 2.08743 2.10787 2.08443 2.09055 2.09055 2.08443 2.91082 2.09147 2.11487 2.91111 2.08782 2.11492 2.91082 2.09147 2.11487 2.91111 2.08782 2.11492 2.90138 2.63979 2.90138 2.63979 2.08820 2.08614 2.08977 2.08924 2.08596 2.09003 2.08820 2.08614 2.08977 2.08924 2.08596 2.09003 2.70946 2.70946 2.06700 2.06700 1.96911 1.98744 1.98280 1.96910 1.98743 1.98280 2.19936 2.11425 1.96875 2.19936 2.11425 1.96875 1.93149 1.91086 1.96198 1.89047 1.90536 1.86115 1.93149 1.91085 1.96198 1.89047 1.90536 1.86115 1.97079 1.90315 1.90877 1.89448 1.91394 1.86993 1.97079 1.90877 1.90315 1.91394 1.89448 1.86993 1.97551 1.88035 1.94079 1.89218 1.91756 1.85227 1.96942 1.87776 1.94465 1.89362 1.91693 1.85687 1.97551 1.88035 1.94079 1.89218 1.91756 1.85227 1.96941 1.87776 1.94465 1.89362 1.91693 1.85687 1.95336 2.20594 2.12382 1.95336 2.20594 2.12382 1.95520 1.92263 1.92566 1.88361 1.87664 1.89841 1.95408 1.92148 1.92775 1.88487 1.87567 1.89831 1.95520 1.92263 1.92566 1.88361 1.87663 1.89841 1.95409 1.92148 1.92775 1.88487 1.87567 1.89830 2.04824 2.17846 2.05649 2.04824 2.17846 2.05649 2.10282 2.13732 2.04304 2.10282 2.13732 2.04304 1.51192 -2.68870 -0.62360 -2.47787 -0.39531 1.66979 -2.67886 -0.58701 1.43588 1.30863 -2.88270 -0.85982 1.28973 -2.90527 -0.87626 -2.70678 -0.61858 1.41042 1.51191 -2.68871 -0.62362 -2.47790 -0.39533 1.66976 -2.67887 -0.58702 1.43586 1.30863 -2.88270 -0.85982 1.28971 -2.90528 -0.87628 -2.70681 -0.61861 1.41039 1.42876 -2.74700 -0.70746 -1.66605 0.44138 2.48091 -3.11789 0.03556 -0.01973 3.13372 1.42880 -0.70743 -2.74696 -1.66602 2.48093 0.44140 -3.11789 0.03556 -0.01973 3.13372 -3.08131 1.08952 -0.94798 1.10706 -1.00530 -3.04280 -0.91305 -3.02540 1.22028 -3.08133 -0.94800 1.08950 1.10705 -3.04281 -1.00531 -0.91306 1.22027 -3.02542 -1.09284 1.00401 3.10024 3.10528 -1.08106 1.01517 1.08822 -3.09812 -1.00188 -1.07894 1.01800 3.11469 3.12523 -1.06102 1.03568 1.10221 -3.08404 -0.98734 -1.09285 1.00401 3.10024 3.10527 -1.08106 1.01517 1.08822 -3.09812 -1.00189 -1.07894 1.01799 3.11469 3.12523 -1.06102 1.03567 1.10221 -3.08404 -0.98735 0.02320 -3.12107 -3.12961 0.00931 3.11501 -0.02627 -0.01366 3.12825 0.02320 -3.12107 -3.12961 0.00931 3.11501 -0.02627 -0.01366 3.12825 -3.13986 0.00143 0.00462 -3.13727 -3.13986 0.00144 0.00462 -3.13726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000012 0.007590 0.002108 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.785950e-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 R56 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 23 24 21 22 7 11 12 8 13 14 9 15 41 10 16 42 9 25 26 10 27 28 29 30 31 32 17 33 34 18 35 36 19 37 38 20 39 40 21 23 22 24 43 44 45 46 47 48 49 50 51 52 53 54 24 23 55 56 1.288 1.288 1.4789 1.4892 1.4875 1.4789 1.4892 1.4875 1.4644 1.3604 1.0331 1.4644 1.3604 1.0331 1.5566 1.1046 1.1155 1.5566 1.1046 1.1155 1.103 1.1063 1.1063 1.103 1.5403 1.1068 1.1191 1.5405 1.1048 1.1192 1.5403 1.1068 1.1191 1.5405 1.1048 1.1192 1.5353 1.3969 1.5353 1.3969 1.105 1.1039 1.1059 1.1056 1.1039 1.106 1.105 1.1039 1.1059 1.1056 1.1039 1.106 1.4338 1.4338 1.0938 1.0938 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A99 A100 A101 A102 7 7 11 8 8 13 9 9 15 10 10 16 3 3 3 9 9 25 4 4 4 10 10 27 5 5 5 7 7 29 6 6 6 8 8 31 3 3 3 17 17 33 3 3 3 18 18 35 4 4 4 19 19 37 4 4 4 20 20 39 5 5 21 6 6 22 11 11 11 43 43 44 12 12 12 46 46 47 13 13 13 49 49 50 14 14 14 52 52 53 1 1 15 2 2 16 15 15 22 16 16 21 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 12 12 13 14 14 15 41 41 16 42 42 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 19 37 38 37 38 38 20 39 40 39 40 40 21 23 23 22 24 24 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 15 24 24 16 23 23 22 55 55 21 56 56 112.8113 113.8592 113.6024 112.8109 113.859 113.6022 126.01 121.1382 112.8063 126.0099 121.1382 112.8063 110.6656 109.4758 112.4194 108.3072 109.1789 106.6365 110.6657 109.4757 112.4193 108.3072 109.1791 106.6366 112.9178 109.0415 109.3617 108.5446 109.6668 107.1384 112.9178 109.3615 109.0417 109.6671 108.5444 107.1384 113.1923 107.7339 111.2009 108.4089 109.8699 106.1263 112.8376 107.5906 111.42 108.4953 109.8314 106.392 113.1925 107.7338 111.2009 108.409 109.8698 106.1263 112.8377 107.5905 111.42 108.4951 109.8315 106.392 111.9196 126.3942 121.6827 111.9196 126.3941 121.6828 112.0305 110.1605 110.3306 107.9218 107.5223 108.7664 111.9615 110.0973 110.4516 107.9906 107.4697 108.762 112.0306 110.1606 110.3304 107.9218 107.5222 108.7663 111.9617 110.0973 110.4515 107.9906 107.4696 108.762 117.3526 124.8186 117.8286 117.3526 124.8186 117.8286 120.4853 122.457 117.0577 120.4853 122.457 117.0577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 13 13 13 14 14 14 8 8 8 14 14 14 8 8 8 13 13 13 15 15 15 41 41 41 9 9 41 41 16 16 16 42 42 42 10 10 42 42 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 3 3 3 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 5 5 23 23 5 5 21 21 6 6 24 24 6 6 22 22 1 1 15 15 2 2 16 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 15 15 15 15 10 10 10 10 10 10 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 23 23 23 9 25 26 9 25 26 17 33 34 17 33 34 18 35 36 18 35 36 10 27 28 10 27 28 19 37 38 19 37 38 20 39 40 20 39 40 7 29 30 7 29 30 21 23 21 23 8 31 32 8 31 32 22 24 22 24 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 1 24 1 24 22 55 22 55 2 23 2 23 21 56 21 56 16 56 16 56 15 55 15 86.6719 -154.022 -35.7014 -141.9542 -22.648 95.6726 -153.4736 -33.6249 82.2768 75.0245 -165.1267 -49.2251 73.8785 -166.4775 -50.221 -155.1352 -35.4912 80.7653 86.6711 -154.0228 -35.7022 -141.9557 -22.6496 95.671 -153.476 -33.6271 82.2744 75.0229 -165.1282 -49.2267 73.8792 -166.477 -50.2205 -155.1354 -35.4916 80.7649 81.8269 -157.429 -40.5757 -95.5355 25.2086 142.062 -178.6954 1.9777 -1.1443 179.5287 81.8289 -40.5737 -157.4271 -95.534 142.0634 25.2101 -178.6958 1.9776 -1.1442 179.5291 -176.5694 62.4038 -54.3378 63.4222 -57.6047 -174.3463 -52.3227 -173.3495 69.9089 -176.5696 -54.3382 62.4035 63.422 -174.3465 -57.6049 -52.3229 69.9085 -173.3498 -62.6523 57.4925 177.5924 177.8859 -61.9694 58.1305 62.3198 -177.5355 -57.4355 -61.7993 58.344 178.4753 179.0801 -60.7766 59.3547 63.1691 -176.6875 -56.5562 -62.6525 57.4925 177.5923 177.8856 -61.9695 58.1304 62.3196 -177.5354 -57.4356 -61.7999 58.3435 178.4747 179.0796 -60.7769 59.3542 63.1687 -176.6878 -56.5567 1.2917 -178.8858 -179.345 0.4775 178.4995 -1.4865 -0.7668 179.2472 1.2919 -178.8856 -179.3451 0.4775 178.4992 -1.4867 -0.7667 179.2474 -179.8891 0.0975 0.3029 -179.7105 -179.889 0.0978 0.303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -0.0001 0.0002 -2.0477 2.0477 -114.9450 -159.2392 -147.5332 2.8114 -0.0004 -0.0017 25.6275 -18.6667 -6.9608 2.8114 -0.0004 -0.0017 -0.0148 -0.0014 -57.1288 -0.0051 0.0060 -74.2222 -0.0004 -0.0034 -26.6619 2.8337 -18764.9059 -2231.6825 -978.6408 99.0844 0.2160 203.5800 -0.0938 0.2424 -0.0752 -3435.7673 -3327.8059 -511.4402 -0.0144 0.0761 76.8693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2181999999998 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,9,10,7,8,23,24,15,16,21,22,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:56O1O1NNNNCCCCCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s5s7;s6s8;s3;s3;s4;s4;s5;s6;s11;s12;s13;s14;s1s15;s2s16;s15s22;s16s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4834220 0.0677669 0.0641104 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= 274 277 277 278 279 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 21736 NPrTT= 108480 LenC2= 15996 LenP2D= 47890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.52D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 276 276 277 277 278 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1072.54711641853 -1072.72866354105 -0.181547122516 -1072.80070636222 -0.072042821177 -1072.16381291348 0.636893448743 -1073.04330405589 -0.879491142410 -1073.09519042878 -0.051886372893 -1073.10131193625 -0.006121507468 -1073.10200782456 -0.000695888308 -1073.10205042560 -0.000042601043 -1073.10205600907 -0.000005583472 -1073.10172414983 0.000331859244 -1073.10173364755 -0.000009497722 -1073.10173321391 0.000000433642 -1073.10173369413 -0.000000480221 -1073.10173371229 -0.000000018164 -1073.10173371494 -0.000000002647 -1073.10173371499 -0.000000000044 -1073.10173371509 -0.000000000106 -1073.10173371507 0.000000000018 -1073.10173372 19 1.068332600578e+03 -6.548932383481e+03 2.382423072225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 402653184 MDV= 402462987 LenX= 402462987 LenY= 402370130 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. -2.77212097e-05 9.70920380e-05 -8.05628463e-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 54 55 56 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005715684 0.085749536 -0.002797935 -0.005715891 -0.085749459 -0.002820223 -0.007187991 -0.007860029 -0.017805631 0.007185839 0.007864181 -0.017804184 0.010717838 -0.003838743 0.003264750 -0.010717824 0.003836719 0.003266521 0.008396498 0.003062116 0.005537441 -0.008394059 -0.003064255 0.005536656 -0.006539512 0.005976316 0.003315052 0.006540628 -0.005976671 0.003312920 0.000048703 0.005955094 0.008964946 0.005824923 -0.002847464 0.009577634 -0.000047840 -0.005955706 0.008964186 -0.005824969 0.002845105 0.009578113 -0.007476528 0.016374752 0.000928398 0.007476463 -0.016374193 0.000923678 0.001759515 -0.002855501 0.002987976 0.003451836 0.001983056 0.000514895 -0.001759081 0.002854716 0.002988720 -0.003452622 -0.001984232 0.000513957 0.010028595 -0.077874508 0.002414054 -0.010028260 0.077874453 0.002434343 0.010093330 -0.015162204 0.000531912 -0.010093046 0.015161549 0.000536149 0.001408652 -0.002808219 0.004060245 0.000774085 -0.002378874 0.000378057 -0.001408560 0.002807150 0.004060944 -0.000774475 0.002378284 0.000378816 -0.003835949 -0.003729635 -0.005333857 -0.001756084 0.004343759 -0.003859358 0.001755889 -0.004342454 -0.003860427 0.003835526 0.003730688 -0.005332759 0.002840407 0.002562406 -0.002080912 -0.001183005 0.000282471 -0.003804922 -0.005183446 0.003549711 0.000395277 -0.002888596 -0.001472280 -0.002726562 -0.002840777 -0.002561961 -0.002081477 0.001182886 -0.000281324 -0.003805000 0.005183449 -0.003550079 0.000393960 0.002888286 0.001472972 -0.002726444 -0.008350611 -0.000990673 0.000723162 0.008350588 0.000990869 0.000723060 0.004203003 -0.000651362 -0.004001304 -0.001881824 0.002556924 0.003053248 0.000096317 -0.007277932 0.000253543 -0.004746754 0.003866268 -0.002101365 0.001699102 -0.001890287 0.003590861 0.004013796 0.002277204 -0.005666512 -0.004203518 0.000652533 -0.004000823 0.001881803 -0.002557666 0.003052573 -0.000096375 0.007278243 0.000255295 0.004746697 -0.003865490 -0.002102495 -0.001698931 0.001889627 0.003591502 -0.004013597 -0.002275644 -0.005666303 0.003929279 -0.002881894 -0.000312760 -0.003929493 0.002882041 -0.000311594 0.085749536 0.013720602 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1073.12284800786 -1073.12287441144 -0.000026403583 -1073.12286841521 0.000005996233 -1073.12287472255 -0.000006307338 -1073.12287498054 -0.000000257989 -1073.12287498318 -0.000000002638 -1073.12287498410 -0.000000000920 -1073.12287498416 -0.000000000062 -1073.12287498423 -0.000000000072 -1073.12287498 9 1.067689377400e+03 -6.517961675763e+03 2.367190755923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 402653184 MDV= 402462987 LenX= 402462987 LenY= 402370130 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.740372 -18.740370 -14.037534 -14.037528 -13.991904 -13.991904 -9.978454 -9.978435 -9.966031 -9.965997 -9.942333 -9.942333 -9.927866 -9.927866 -9.923529 -9.923529 -9.922569 -9.922569 -9.897093 -9.897069 -9.886182 -9.886182 -9.884917 -9.884916 -0.935820 -0.932439 -0.874854 -0.874079 -0.839149 -0.839083 -0.748486 -0.707957 -0.693404 -0.689998 -0.689997 -0.672307 -0.649754 -0.647181 -0.608486 -0.589127 -0.568037 -0.563657 -0.563459 -0.549920 -0.528560 -0.511083 -0.510848 -0.497985 -0.462151 -0.455602 -0.448934 -0.436812 -0.435001 -0.426139 -0.424504 -0.412041 -0.403400 -0.401256 -0.390989 -0.390123 -0.386076 -0.383521 -0.379211 -0.373933 -0.367161 -0.361780 -0.352981 -0.351686 -0.346299 -0.343127 -0.337741 -0.337735 -0.332868 -0.321389 -0.321118 -0.319839 -0.317897 -0.315913 -0.312369 -0.311036 -0.300119 -0.296869 -0.296126 -0.293738 -0.287106 -0.269930 -0.207546 -0.205924 -0.200975 -0.184255 -0.164976 -0.164202 -0.117501 -0.014314 -0.004210 0.062087 0.064275 0.064672 0.065818 0.077842 0.080355 0.087214 0.088820 0.097913 0.100564 0.103604 0.106790 0.109000 0.113597 0.113739 0.121233 0.123460 0.132559 0.137103 0.140371 0.143759 0.144495 0.151048 0.152225 0.153243 0.155861 0.156924 0.164303 0.165451 0.168247 0.168755 0.176350 0.178227 0.180819 0.181852 0.185251 0.185361 0.188020 0.190928 0.194671 0.198627 0.199418 0.200609 0.206585 0.207148 0.217892 0.218501 0.225776 0.227936 0.237509 0.255179 0.259997 0.260146 0.266491 0.268250 0.269241 0.274303 0.281037 0.290558 0.290858 0.297932 0.297999 0.304007 0.304226 0.309921 0.311388 0.324059 0.325028 0.332326 0.334701 0.336173 0.337676 0.341215 0.353301 0.359529 0.372032 0.374921 0.382760 0.385156 0.391072 0.394951 0.396803 0.400101 0.402092 0.414695 0.417052 0.429221 0.430420 0.436038 0.443493 0.443857 0.447343 0.451738 0.453154 0.459188 0.473657 0.476560 0.488282 0.491692 0.497156 0.501133 0.503849 0.523477 0.531470 0.538904 0.571798 0.576107 0.591926 0.596129 0.614375 0.628658 0.636075 0.647917 0.729370 0.736612 0.743493 0.743979 0.755155 0.771115 0.788880 0.795501 0.800856 0.821142 0.835953 0.839185 0.849815 0.864898 0.869561 0.881733 0.882083 0.896345 0.900669 0.917759 0.918686 0.921245 0.927110 0.939683 0.951255 0.959155 0.963568 0.968382 0.973522 0.984604 0.998714 1.002593 1.026995 1.037050 1.040836 1.052505 1.053608 1.064539 1.070163 1.070882 1.078367 1.094144 1.095976 1.111542 1.111545 1.120346 1.128149 1.133142 1.136526 1.141119 1.172758 1.186770 1.189149 1.191194 1.216816 1.229564 1.253983 1.261052 1.288083 1.295484 1.342108 1.351087 1.373267 1.392656 1.394460 1.416568 1.482271 1.509567 1.530876 1.597169 1.709665 1.747714 22.278908 22.493343 22.494074 22.530425 22.534024 22.552150 22.552745 22.559631 22.583350 22.587183 22.620330 22.622515 22.639504 22.639681 22.644765 22.645144 22.719721 22.754017 31.497204 31.534718 31.534932 31.544107 41.560626 41.583387 29.117548 29.117916 22.044436 22.045341 22.049694 22.049694 15.954499 15.956649 15.953280 15.957125 15.957956 15.957997 15.958094 15.958109 15.959182 15.959220 15.959314 15.959317 15.951803 15.954418 15.957117 15.957117 15.957091 15.957091 2.426756 2.498143 1.995067 2.045701 1.742426 1.741426 1.632368 1.560511 1.485631 1.393101 1.393078 1.648979 1.620707 1.505631 1.726361 1.501320 1.531402 1.378113 1.383341 1.463068 1.502621 1.344102 1.344057 1.400012 1.438555 1.562345 1.427454 1.098309 1.170280 1.233827 1.192498 1.244474 1.038371 1.077296 1.223339 1.078968 1.133777 1.198639 1.167574 1.247177 1.282341 1.612859 1.424554 2.232183 1.276775 1.257394 1.143527 1.147376 1.452244 1.222924 1.199020 1.594815 1.186548 1.248209 1.179337 1.297326 1.248628 1.296295 1.268329 1.217887 1.332028 1.794074 2.337904 1.718576 2.343357 1.661081 1.703974 1.718314 2.012696 1.590574 2.084281 1.401022 1.173404 1.131853 1.241005 1.066455 1.023043 1.170768 1.148003 1.555860 1.214823 1.411578 1.618997 1.603745 1.209123 1.236528 1.253868 1.394572 1.463732 1.360355 1.190887 1.149233 1.559299 1.416378 1.236972 1.585042 1.065289 1.033956 1.037672 0.990211 1.128775 1.146278 1.104921 1.322871 1.216150 1.181575 1.084269 1.062888 1.252845 1.308949 1.389232 1.382388 1.339947 1.335981 1.295863 1.399625 1.372584 1.551414 1.515498 1.617185 1.554044 1.812368 1.331604 1.374283 1.311997 1.578855 1.337509 1.567750 2.132674 1.309482 2.068533 1.451751 1.431439 1.537206 1.502978 1.755221 1.545372 1.839396 1.258002 1.923505 1.898621 1.892257 1.855909 1.803083 1.950615 1.723192 2.092616 2.121344 2.057801 2.269292 2.233244 1.972425 2.217012 2.179113 2.239796 1.793080 1.944971 2.072939 1.788841 2.015565 1.791703 2.100028 2.785891 2.185143 2.404663 2.436453 2.280592 2.388218 2.056414 2.262981 2.026780 2.440114 2.013450 1.690523 2.109112 1.873024 2.519256 2.164157 2.677619 2.288834 2.114951 2.087717 2.159200 2.213946 2.232112 2.873218 2.156037 2.183460 2.409309 2.438641 2.595949 2.490840 2.351859 2.584038 2.518610 2.583055 2.693764 2.754512 2.665016 2.906614 3.011518 2.886141 2.963328 2.787738 2.854782 2.833358 2.683808 2.767053 2.792552 2.891170 2.743749 2.897320 2.900142 2.915523 2.870994 2.824299 2.790917 2.764441 2.725536 2.632812 2.743859 2.575477 2.594064 2.652119 2.641306 2.615510 2.630569 2.574755 2.582871 2.743252 2.524778 2.734704 2.695174 2.815384 2.716870 2.660523 2.690133 2.649194 2.766383 2.927973 2.768570 2.859799 2.923182 2.887410 2.721287 2.726147 3.101674 2.836810 2.834438 2.906271 3.871573 3.948611 3.547452 3.953439 5.109220 5.230496 57.419481 57.402878 57.402876 57.409355 57.408972 57.411377 57.410990 57.412724 57.386087 57.409212 57.380863 57.382483 57.382378 57.382560 57.382778 57.383262 57.400500 57.382044 80.071979 80.072182 80.072148 80.069933 105.843928 105.840435 1.067689377400D+03 PT6101.200S 2017-11-19T12:04:54.000+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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13241 0.85926 0.96795 0.84899 1.32424 1.08685 1.00174 0.43704 0.20364 0.36683 1.13241 0.85926 0.96795 0.84899 1.32424 1.08684 1.00174 0.43704 0.20364 0.36682 1.15953 0.83075 0.83819 0.78548 0.93147 0.92841 1.11434 0.10893 0.09637 0.31561 1.15953 0.83075 0.83819 0.78548 0.93146 0.92846 1.11431 0.10891 0.09642 0.31557 1.15910 0.83116 0.81987 0.73541 0.95918 1.00277 1.15458 0.06588 0.15689 0.45525 1.15910 0.83116 0.81987 0.73541 0.95918 1.00277 1.15458 0.06588 0.15689 0.45524 1.17435 0.81419 0.73375 0.63913 0.81849 0.92433 0.88282 0.07786 0.18390 0.10887 1.17435 0.81419 0.73375 0.63913 0.81849 0.92433 0.88283 0.07785 0.18389 0.10889 1.17437 0.81416 0.73516 0.64685 0.78451 0.92843 0.90501 0.10450 0.24909 0.10769 1.17437 0.81416 0.73517 0.64685 0.78451 0.92842 0.90502 0.10449 0.24908 0.10770 1.17437 0.81422 0.73510 0.61707 0.90805 0.78197 0.92923 0.12764 0.05326 0.18399 1.17436 0.81425 0.73424 0.61529 0.88350 0.88976 0.84829 0.15357 0.08238 0.12770 1.17437 0.81422 0.73510 0.61707 0.90806 0.78198 0.92922 0.12765 0.05327 0.18398 1.17436 0.81425 0.73424 0.61529 0.88349 0.88977 0.84829 0.15356 0.08239 0.12770 1.17446 0.81389 0.77226 0.35135 0.86557 0.94592 0.74237 -0.06128 -0.14933 0.18609 1.17446 0.81389 0.77226 0.35135 0.86557 0.94592 0.74237 -0.06128 -0.14933 0.18609 1.17422 0.81433 0.72797 0.66768 0.88246 0.92255 0.91646 0.14672 0.21975 0.21737 1.17423 0.81432 0.72809 0.67080 0.91888 0.87155 0.93076 0.21806 0.12720 0.23435 1.17422 0.81433 0.72797 0.66768 0.88247 0.92256 0.91645 0.14672 0.21975 0.21736 1.17423 0.81432 0.72809 0.67080 0.91888 0.87154 0.93076 0.21806 0.12720 0.23436 1.17448 0.81375 0.78767 0.31302 0.93321 0.87067 0.72553 0.10887 0.08389 0.17520 1.17448 0.81375 0.78767 0.31301 0.93321 0.87066 0.72554 0.10887 0.08389 0.17519 1.17417 0.81409 0.73663 0.51774 0.91711 0.90947 0.86990 0.15996 0.09340 0.30152 1.17417 0.81409 0.73663 0.51774 0.91711 0.90947 0.86990 0.15996 0.09341 0.30151 0.51404 0.27614 0.51433 0.24080 0.51404 0.27614 0.51433 0.24080 0.50856 0.23784 0.51029 0.26232 0.51029 0.26232 0.50856 0.23784 0.51534 0.28162 0.51467 0.28613 0.51446 0.28093 0.51531 0.29031 0.51534 0.28162 0.51467 0.28613 0.51446 0.28093 0.51531 0.29031 0.48314 0.19095 0.48314 0.19095 0.51641 0.27240 0.51023 0.25711 0.51361 0.27019 0.51700 0.27353 0.51050 0.25707 0.51364 0.27005 0.51641 0.27240 0.51023 0.25711 0.51361 0.27019 0.51700 0.27353 0.51050 0.25707 0.51364 0.27005 0.51456 0.23330 0.51456 0.23330 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 54 55 56 O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.228943 -0.228942 -0.109091 -0.109086 -0.340101 -0.340100 -0.357694 -0.357700 -0.449777 -0.449777 -0.324913 -0.323342 -0.324917 -0.323345 0.358701 0.358701 -0.689518 -0.688243 -0.689517 -0.688242 0.013718 0.013718 -0.493999 -0.493999 0.209814 0.244866 0.209815 0.244868 0.253598 0.227398 0.227398 0.253598 0.203038 0.199198 0.204610 0.194379 0.203039 0.199198 0.204610 0.194380 0.325911 0.325911 0.211191 0.232656 0.216194 0.209470 0.232427 0.216314 0.211191 0.232656 0.216194 0.209471 0.232427 0.216314 0.252136 0.252137 0.00000 -13.99190 -9.97845 -9.97843 -9.96603 -9.96600 -9.94233 -9.94233 -9.92787 -9.92787 -9.92353 -9.92353 -9.92257 -9.92257 -9.89709 -9.89707 -9.88618 -9.88618 -9.88492 -9.88492 -0.93582 -0.93244 -0.87485 -0.87408 -0.83915 -0.83908 -0.74849 -0.70796 -0.69340 -0.69000 -0.69000 -0.67231 -0.64975 -0.64718 -0.60849 -0.58913 -0.56804 -0.56366 -0.56346 -0.54992 -0.52856 -0.51108 -0.51085 -0.49798 -0.46215 -0.45560 -0.44893 -0.43681 -0.43500 -0.42614 -0.42450 -0.41204 -0.40340 -0.40126 -0.39099 -0.39012 -0.38608 -0.38352 -0.37921 -0.37393 -0.36716 -0.36178 -0.35298 -0.35169 -0.34630 -0.34313 -0.33774 -0.33774 -0.33287 -0.32139 -0.32112 -0.31984 -0.31790 -0.31591 -0.31237 -0.31104 -0.30012 -0.29687 -0.29613 -0.29374 -0.28711 -0.26993 -0.20755 -0.20592 -0.20097 -0.18425 -0.16498 -0.16420 -0.11750 -0.01431 -0.00421 0.06209 0.06427 0.06467 0.06582 0.07784 0.08036 0.08721 0.08882 0.09791 0.10056 0.10360 0.10679 0.10900 0.11360 0.11374 0.12123 0.12346 0.13256 0.13710 0.14037 0.14376 0.14450 0.15105 0.15222 0.15324 0.15586 0.15692 0.16430 0.16545 0.16825 0.16875 0.17635 0.17823 0.18082 0.18185 0.18525 0.18536 0.18802 0.19093 0.19467 0.19863 0.19942 0.20061 0.20658 0.20715 0.21789 0.21850 0.22578 0.22794 0.23751 0.25518 0.26000 0.26015 0.26649 0.26825 0.26924 0.27430 0.28104 0.29056 0.29086 0.29793 0.29800 0.30401 0.30423 0.30992 0.31139 0.32406 0.32503 0.33233 0.33470 0.33617 0.33768 0.34121 0.35330 0.35953 0.37203 0.37492 0.38276 0.38516 0.39107 0.39495 0.39680 0.40010 0.40209 0.41470 0.41705 0.42922 0.43042 0.43604 0.44349 0.44386 0.44734 0.45174 0.45315 0.45919 0.47366 0.47656 0.48828 0.49169 0.49716 0.50113 0.50385 0.52348 0.53147 0.53890 0.57180 0.57611 0.59193 0.59613 0.61438 0.62866 0.63608 0.64792 0.72937 0.73661 0.74349 0.74398 0.75515 0.77111 0.78888 0.79550 0.80086 0.82114 0.83595 0.83918 0.84982 0.86490 0.86956 0.88173 0.88208 0.89635 0.90067 0.91776 0.91869 0.92124 0.92711 0.93968 0.95125 0.95915 0.96357 0.96838 0.97352 0.98460 0.99871 1.00259 1.02700 1.03705 1.04084 1.05250 1.05361 1.06454 1.07016 1.07088 1.07837 1.09414 1.09598 1.11154 1.11154 1.12035 1.12815 1.13314 1.13653 1.14112 1.17276 1.18677 1.18915 1.19119 1.21682 1.22956 1.25398 1.26105 1.28808 1.29548 1.34211 1.35109 1.37327 1.39266 1.39446 1.41657 1.48227 1.50957 1.53088 1.59717 1.70967 1.74771 22.27891 22.49334 22.49407 22.53043 22.53402 22.55215 22.55274 22.55963 22.58335 22.58718 22.62033 22.62251 22.63950 22.63968 22.64477 22.64514 22.71972 22.75402 31.49720 31.53472 31.53493 31.54411 41.56063 41.58339 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 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0.94304 1.12054 0.11365 0.09577 0.30970 1.15937 0.83096 0.82613 0.75282 0.95142 0.94310 1.12050 0.11364 0.09584 0.30965 1.15911 0.83114 0.82186 0.73516 0.96188 1.01343 1.14046 0.05947 0.16733 0.44702 1.15911 0.83114 0.82186 0.73516 0.96188 1.01343 1.14046 0.05947 0.16733 0.44701 1.17434 0.81421 0.73374 0.63424 0.82350 0.92364 0.88098 0.07845 0.18183 0.11534 1.17434 0.81421 0.73374 0.63424 0.82350 0.92363 0.88099 0.07844 0.18182 0.11535 1.17433 0.81419 0.73520 0.63927 0.78401 0.94091 0.90870 0.09227 0.24135 0.11153 1.17433 0.81419 0.73520 0.63927 0.78401 0.94090 0.90870 0.09227 0.24134 0.11154 1.17436 0.81424 0.73453 0.61788 0.90855 0.78524 0.92557 0.13088 0.05541 0.17799 1.17436 0.81427 0.73429 0.61504 0.88330 0.89487 0.84344 0.14598 0.09241 0.12894 1.17436 0.81424 0.73453 0.61787 0.90855 0.78525 0.92556 0.13088 0.05543 0.17797 1.17436 0.81427 0.73429 0.61504 0.88329 0.89488 0.84344 0.14598 0.09242 0.12893 1.17447 0.81392 0.77229 0.36501 0.86472 0.93985 0.74201 -0.06566 -0.14538 0.19140 1.17447 0.81392 0.77229 0.36501 0.86472 0.93985 0.74201 -0.06566 -0.14538 0.19140 1.17426 0.81435 0.72703 0.67632 0.88055 0.91442 0.91038 0.15147 0.20826 0.21350 1.17426 0.81434 0.72727 0.67780 0.91081 0.86870 0.92463 0.21473 0.13111 0.22675 1.17426 0.81435 0.72703 0.67632 0.88055 0.91443 0.91037 0.15147 0.20827 0.21349 1.17426 0.81434 0.72727 0.67780 0.91081 0.86869 0.92463 0.21472 0.13111 0.22676 1.17455 0.81381 0.78403 0.35425 0.92757 0.85003 0.71843 0.08681 0.06253 0.19477 1.17455 0.81381 0.78403 0.35425 0.92757 0.85003 0.71844 0.08681 0.06253 0.19477 1.17421 0.81413 0.73671 0.52780 0.91458 0.89709 0.86195 0.15619 0.08976 0.29549 1.17421 0.81413 0.73671 0.52780 0.91458 0.89709 0.86195 0.15619 0.08977 0.29548 0.51684 0.26992 0.51317 0.25282 0.51684 0.26992 0.51317 0.25282 0.51274 0.23514 0.51354 0.26178 0.51354 0.26178 0.51274 0.23514 0.51822 0.27848 0.51238 0.29077 0.51784 0.27495 0.51297 0.29401 0.51822 0.27848 0.51238 0.29077 0.51784 0.27495 0.51297 0.29401 0.47545 0.18891 0.47545 0.18891 0.51233 0.27950 0.50892 0.26470 0.50912 0.27896 0.51257 0.28021 0.50902 0.26284 0.50923 0.28058 0.51233 0.27950 0.50892 0.26470 0.50912 0.27896 0.51257 0.28021 0.50902 0.26284 0.50923 0.28058 0.51056 0.23508 0.51056 0.23508 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 54 55 56 O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.284396 -0.284395 -0.103413 -0.103414 -0.336858 -0.336857 -0.360276 -0.360270 -0.441749 -0.441751 -0.324644 -0.326889 -0.324641 -0.326887 0.347391 0.347392 -0.670530 -0.670396 -0.670533 -0.670397 0.033228 0.033228 -0.467912 -0.467914 0.213240 0.234019 0.213239 0.234016 0.252124 0.224679 0.224679 0.252125 0.203300 0.196851 0.207207 0.193022 0.203299 0.196849 0.207207 0.193022 0.335637 0.335636 0.208166 0.226377 0.211916 0.207218 0.228142 0.210183 0.208166 0.226377 0.211917 0.207218 0.228142 0.210183 0.254364 0.254364 0.00000 -1.89781706e-05 1.09089792e-04 -8.35304835e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0003 -2.1231 2.1231 -112.5204 -161.7687 -148.3394 1.6870 -0.0007 -0.0019 28.3558 -20.8925 -7.4633 1.6870 -0.0007 -0.0019 -0.0141 0.0006 -63.3360 -0.0054 0.0071 -73.2744 -0.0016 -0.0046 -34.0466 1.0706 -18935.3882 -2271.8800 -1065.4452 9.0220 0.2075 145.7203 -0.0928 0.2389 -0.0790 -3484.1949 -3373.6506 -538.6561 -0.0123 0.0703 68.0830 0 -1073.122875 9.699E-9 2.07E-5 21.0818133,-15.5330689,-5.5487444,1.2542069,-0.0005101,-0.0014179 C01 [X(C18H32N4O2)] -0.000019 0.0001091 -0.8353048 @ -0.000001388 0.000068642 0.000001096 0.000001240 -0.000069027 0.000001099 -0.000010243 -0.000034015 -0.000026498 0.000010356 0.000033805 -0.000026442 0.000056877 -0.000045449 0.000032947 -0.000057231 0.000045268 0.000032946 0.000009530 0.000022670 -0.000002971 -0.000009777 -0.000022372 -0.000002850 -0.000041945 -0.000009789 0.000001061 0.000041837 0.000009837 0.000000993 0.000003169 0.000011881 0.000007405 0.000005224 -0.000004582 0.000018900 -0.000003225 -0.000011817 0.000007159 -0.000005361 0.000004607 0.000018872 -0.000030865 0.000022500 -0.000017593 0.000031161 -0.000022267 -0.000017540 0.000016897 -0.000002524 0.000010745 0.000007727 0.000017006 0.000008685 -0.000016763 0.000002675 0.000011014 -0.000007564 -0.000016983 0.000008632 -0.000017280 -0.000097294 -0.000039090 0.000017493 0.000097827 -0.000039089 0.000016115 -0.000029610 0.000028901 -0.000016099 0.000029608 0.000028915 -0.000018551 0.000012653 -0.000014860 0.000002360 0.000010076 0.000015122 0.000018203 -0.000012794 -0.000015008 -0.000002298 -0.000010015 0.000015055 0.000002317 -0.000001454 0.000011080 0.000015218 -0.000009270 -0.000011341 -0.000015200 0.000009259 -0.000011318 -0.000002293 0.000001359 0.000011156 -0.000007010 -0.000004735 0.000007656 -0.000000592 -0.000000746 0.000003602 0.000009430 -0.000003650 -0.000001359 0.000002141 -0.000001130 -0.000008206 0.000006935 0.000004655 0.000007668 0.000000692 0.000000885 0.000003572 -0.000009364 0.000003494 -0.000001604 -0.000002162 0.000001051 -0.000007985 -0.000020955 0.000028980 0.000001119 0.000020937 -0.000029154 0.000001109 -0.000003991 0.000004606 -0.000000617 -0.000004046 -0.000002381 -0.000009220 -0.000001168 0.000005064 -0.000006694 0.000010212 -0.000004689 -0.000008232 -0.000003484 -0.000007565 -0.000007113 -0.000006379 -0.000001510 0.000003171 0.000004028 -0.000004484 -0.000000519 0.000004024 0.000002361 -0.000009163 0.000001142 -0.000005147 -0.000006698 -0.000009922 0.000004674 -0.000008119 0.000003537 0.000007590 -0.000007093 0.000006343 0.000001477 0.000003112 -0.000007451 0.000006705 0.000002219 0.000007463 -0.000006766 0.000002210 304.2181999999998 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,9,10,7,8,23,24,15,16,21,22,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:56O1O1NNNNCCCCCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s5s7;s6s8;s3;s3;s4;s4;s5;s6;s11;s12;s13;s14;s1s15;s2s16;s15s22;s16s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000211590 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C18H32N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2181999999998 0 1 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,9,10,7,8,23,24,15,16,21,22,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:56O1O1NNNNCCCCCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s5s7;s6s8;s3;s3;s4;s4;s5;s6;s11;s12;s13;s14;s1s15;s2s16;s15s22;s16s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1213.inp" -scrdir="/scratch/" chk=000211590-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211590 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000023 0.034672 0.011098 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.298059e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2009.9587109131 304 704 304 92 92 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 56 56 56 1.00e+00 60 F C18H32N4O2 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 0 0 0 304.2181999999998 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,9,10,7,8,23,24,15,16,21,22,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:56O1O1NNNNCCCCCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s5s7;s6s8;s3;s3;s4;s4;s5;s6;s11;s12;s13;s14;s1s15;s2s16;s15s22;s16s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4834220 0.0677669 0.0641104 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= 21736 NPrTT= 108480 LenC2= 15996 LenP2D= 47890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.52D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 276 277 277 277 277 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1072.57367373076 -1072.73659521176 -0.162921481003 -1072.73671118275 -0.000115970994 -1072.29489838743 0.441812795326 -1073.08959459536 -0.794696207936 -1073.11570253962 -0.026107944261 -1073.12218445163 -0.006481912009 -1073.12280621599 -0.000621764356 -1073.12283788557 -0.000031669582 -1073.12284319086 -0.000005305286 -1073.12286498093 -0.000021790074 -1073.12287236330 -0.000007382370 -1073.12286793565 0.000004427653 -1073.12287244854 -0.000004512896 -1073.12287266170 -0.000000213151 -1073.12287266664 -0.000000004943 -1073.12287266764 -0.000000001000 -1073.12287266768 -0.000000000045 -1073.12287266770 -0.000000000021 -1073.12287267 19 1.067689371050e+03 -6.517961697866e+03 2.367190743235e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300070 IEndB= 300070 NGot= 402653184 MDV= 402462475 LenX= 402462475 LenY= 402369618 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652316 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= 600000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 1.13D+03 2.42D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 2.27D+02 3.11D+00. 168 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 9.47D-01 9.22D-02. 168 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 5.20D-04 3.67D-03. 78 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 5.75D-08 1.92D-05. 5 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 4.84D-12 1.93D-07. 2 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 1.60D-15 5.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 757 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.098 -36.443 257.312 0.001 0.011 166.821 588.255 -197.758 691.584 -0.017 0.052 264.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8204.900S 2017-11-19T12:39:18.000+01:00 -18.74037 -18.74037 -14.03753 -14.03753 -13.99191 -13.99191 -9.97845 -9.97843 -9.96603 -9.96600 -9.94233 -9.94233 -9.92787 -9.92787 -9.92353 -9.92353 -9.92257 -9.92257 -9.89709 -9.89707 -9.88618 -9.88618 -9.88492 -9.88492 -0.93582 -0.93244 -0.87485 -0.87408 -0.83915 -0.83908 -0.74848 -0.70796 -0.69340 -0.69000 -0.69000 -0.67231 -0.64975 -0.64718 -0.60849 -0.58913 -0.56804 -0.56366 -0.56346 -0.54992 -0.52856 -0.51108 -0.51085 -0.49799 -0.46215 -0.45560 -0.44893 -0.43681 -0.43500 -0.42614 -0.42450 -0.41204 -0.40340 -0.40126 -0.39099 -0.39012 -0.38608 -0.38352 -0.37921 -0.37393 -0.36716 -0.36178 -0.35298 -0.35169 -0.34630 -0.34313 -0.33774 -0.33774 -0.33287 -0.32139 -0.32112 -0.31984 -0.31790 -0.31591 -0.31237 -0.31104 -0.30012 -0.29687 -0.29613 -0.29374 -0.28711 -0.26993 -0.20755 -0.20592 -0.20097 -0.18425 -0.16498 -0.16420 -0.11750 -0.01431 -0.00421 0.06209 0.06427 0.06467 0.06582 0.07784 0.08035 0.08721 0.08882 0.09791 0.10056 0.10360 0.10679 0.10900 0.11360 0.11374 0.12123 0.12346 0.13256 0.13710 0.14037 0.14376 0.14449 0.15105 0.15222 0.15324 0.15586 0.15692 0.16430 0.16545 0.16825 0.16875 0.17635 0.17823 0.18082 0.18185 0.18525 0.18536 0.18802 0.19093 0.19467 0.19863 0.19942 0.20061 0.20659 0.20715 0.21789 0.21850 0.22578 0.22794 0.23751 0.25518 0.25999 0.26014 0.26649 0.26825 0.26924 0.27430 0.28104 0.29055 0.29086 0.29793 0.29800 0.30401 0.30423 0.30992 0.31138 0.32406 0.32503 0.33233 0.33470 0.33617 0.33768 0.34122 0.35330 0.35953 0.37203 0.37492 0.38276 0.38515 0.39107 0.39495 0.39680 0.40010 0.40209 0.41470 0.41705 0.42922 0.43042 0.43604 0.44350 0.44386 0.44734 0.45174 0.45315 0.45919 0.47366 0.47656 0.48828 0.49169 0.49716 0.50113 0.50385 0.52348 0.53147 0.53891 0.57180 0.57611 0.59193 0.59613 0.61438 0.62866 0.63607 0.64792 0.72936 0.73661 0.74349 0.74398 0.75515 0.77111 0.78888 0.79550 0.80086 0.82114 0.83595 0.83919 0.84981 0.86490 0.86956 0.88173 0.88208 0.89635 0.90067 0.91776 0.91869 0.92124 0.92711 0.93968 0.95125 0.95916 0.96357 0.96838 0.97352 0.98460 0.99871 1.00259 1.02699 1.03705 1.04084 1.05250 1.05361 1.06454 1.07016 1.07088 1.07837 1.09414 1.09598 1.11154 1.11154 1.12035 1.12815 1.13314 1.13653 1.14112 1.17276 1.18677 1.18915 1.19119 1.21682 1.22956 1.25398 1.26105 1.28808 1.29548 1.34211 1.35109 1.37327 1.39266 1.39446 1.41657 1.48227 1.50956 1.53087 1.59717 1.70967 1.74771 22.27891 22.49334 22.49407 22.53043 22.53402 22.55215 22.55274 22.55963 22.58335 22.58718 22.62033 22.62251 22.63950 22.63968 22.64476 22.64514 22.71972 22.75402 31.49720 31.53471 31.53493 31.54411 41.56063 41.58339 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 54 55 56 O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.284397 -0.284396 -0.103418 -0.103419 -0.336870 -0.336869 -0.360268 -0.360263 -0.441754 -0.441755 -0.324645 -0.326870 -0.324642 -0.326867 0.347384 0.347385 -0.670536 -0.670417 -0.670540 -0.670419 0.033230 0.033229 -0.467891 -0.467894 0.213239 0.234019 0.213238 0.234016 0.252129 0.224676 0.224675 0.252129 0.203299 0.196852 0.207204 0.193020 0.203298 0.196850 0.207203 0.193020 0.335636 0.335636 0.208167 0.226379 0.211916 0.207222 0.228149 0.210185 0.208167 0.226379 0.211917 0.207222 0.228149 0.210185 0.254362 0.254363 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N N N C C C C C C C C C C C C C C C C C C -0.284397 -0.284396 -0.103418 -0.103419 -0.001234 -0.001233 0.086989 0.086991 0.035051 0.035049 0.075506 0.073355 0.075507 0.073357 0.347384 0.347385 -0.024074 -0.024862 -0.024076 -0.024863 0.033230 0.033229 -0.213529 -0.213531 0.00000 -2.62459000e-05 -1.02832368e-04 8.35307493e-01 3.89097815e+02 -3.64426820e+01 2.57312168e+02 1.42614503e-03 1.10228037e-02 1.66821284e+02 -6.5875 -0.0009 -0.0001 0.0011 3.1196 5.8024 13.8800 17.5918 19.5523 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8077 17.5900 19.5501 25.0538 26.9433 47.7137 60.4371 69.3417 70.2896 75.8258 85.7732 89.1873 91.6645 146.1275 148.5959 160.3815 182.6801 191.2672 202.6068 212.1174 223.4082 237.5623 255.8367 268.7239 272.1165 291.8373 293.8173 299.7276 319.2846 381.8587 384.5509 400.3327 409.4748 434.9528 442.1471 447.5684 459.6464 474.5838 501.2952 508.5612 527.2248 556.4257 638.3240 684.2842 703.2462 728.8491 735.8426 748.6789 750.7158 767.8105 774.2270 779.5961 792.3540 795.0077 795.0748 799.3979 800.6433 821.8828 822.8111 848.6528 915.7210 916.2850 989.4556 989.6798 1011.8727 1017.9214 1039.1129 1053.6426 1069.9693 1070.6645 1071.1018 1073.2994 1075.8108 1075.8176 1084.8039 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