Gaussian 09 GINC-KIMIK2020 CBGUSER 000297113 EM64L-G09RevD.01 21-Apr-2018 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 242.1686999999999 0 1 AuxInfo=1/0/N:18,19,16,17,7,8,11,12,14,15,9,13,10,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,13.3,18.1,19.1/rA:42O1O1NNNCCCCC3CCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s6;s1s3s6;s5s7;s5s8;s2s3s9;s4;s4;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15840.inp" -scrdir="/scratch/" chk=000297113.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 000297113 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 16 16 14 14 14 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 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 10 13 4 10 13 14 15 11 12 30 7 8 9 10 11 20 21 12 22 23 13 24 25 26 27 28 29 16 31 32 17 33 34 18 35 36 19 37 38 19 39 40 41 42 1.2008 1.2077 1.4169 1.444 1.4318 1.508 1.5003 1.4959 1.4959 1.0272 1.5394 1.5395 1.5499 1.5549 1.5381 1.1106 1.1053 1.5381 1.1054 1.1105 1.5142 1.1078 1.1077 1.1114 1.1153 1.1153 1.1114 1.5346 1.1145 1.1144 1.5339 1.1168 1.1116 1.5339 1.1086 1.1081 1.5329 1.1067 1.1128 1.5337 1.1085 1.108 1.1076 1.1084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 3 3 14 11 11 12 7 7 7 8 8 9 6 6 6 11 11 20 6 6 6 12 12 22 6 6 6 13 13 24 1 1 3 5 5 5 7 7 26 5 5 5 8 8 28 2 2 3 4 4 4 16 16 31 4 4 4 17 17 33 14 14 14 18 18 35 15 15 15 19 19 37 16 16 16 19 19 39 17 17 17 18 18 41 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 13 13 14 15 15 12 30 30 8 9 10 9 10 10 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 3 6 6 7 26 27 26 27 27 8 28 29 28 29 29 3 9 9 16 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 19 37 38 37 38 38 19 39 40 39 40 40 18 41 42 41 42 42 119.1702 127.7025 113.1262 109.8378 111.3799 115.3837 111.0577 109.0641 109.0659 110.2999 111.2514 109.6288 111.2427 109.4915 104.7747 111.7383 108.7397 110.9223 108.8265 109.7972 106.6573 111.715 110.913 108.758 109.811 108.8309 106.6547 107.3908 112.4779 112.491 110.0039 110.0814 104.4047 124.8859 128.0123 107.1011 109.589 107.682 112.8868 109.667 109.5659 107.3773 109.5725 112.8931 107.6868 109.5809 109.6689 107.3659 124.9333 127.4629 107.6013 112.2167 112.5255 105.4984 109.7051 109.5379 107.121 117.178 104.009 108.9569 110.4145 110.0145 105.5246 112.6767 108.3675 110.5521 109.1725 110.4921 105.2806 112.4586 109.267 110.1405 109.2899 110.1916 105.2327 113.5814 109.6546 109.1684 109.4739 109.0011 105.6549 113.3506 109.8011 109.1242 109.7156 108.9018 105.6537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 10 10 13 13 4 4 13 13 4 4 10 10 3 3 3 15 15 15 3 3 3 14 14 14 12 12 12 30 30 30 11 11 11 30 30 30 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 8 8 9 9 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 24 24 25 25 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 14 14 14 35 35 35 36 36 36 15 15 15 37 37 37 38 38 38 16 16 16 39 39 39 40 40 40 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 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 4 4 4 4 10 10 10 10 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 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 19 19 19 19 19 19 19 19 19 14 15 14 15 1 6 1 6 2 9 2 9 16 31 32 16 31 32 17 33 34 17 33 34 7 26 27 7 26 27 8 28 29 8 28 29 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 1 3 1 3 1 3 5 26 27 5 26 27 5 26 27 5 28 29 5 28 29 5 28 29 2 3 2 3 2 3 18 35 36 18 35 36 18 35 36 19 37 38 19 37 38 19 37 38 19 39 40 19 39 40 19 39 40 18 41 42 18 41 42 18 41 42 17 41 42 17 41 42 17 41 42 121.2193 -109.6835 -58.3722 70.7249 0.997 -179.2685 -179.3544 0.3801 0.2623 179.7279 -179.3499 0.1157 170.9793 46.6678 -69.8025 44.0994 -80.2121 163.3176 -91.201 146.6433 34.4721 34.8948 -87.2608 160.568 61.2008 -179.5643 -61.2156 -178.5742 -59.3393 59.0094 -61.2418 61.1861 179.5276 178.5342 -59.0378 59.3036 52.4549 -67.6859 175.3289 176.3974 56.2566 -60.7286 -68.1851 171.6742 54.689 -52.4915 -175.3601 67.6522 -176.439 60.6923 -56.2953 68.2307 -54.638 -171.6256 119.1446 -2.0225 -119.5837 -117.4496 121.3833 3.8221 0.7638 -120.4033 122.0355 59.5525 -120.1711 -61.5766 118.6998 179.0276 -0.696 -56.6638 -174.6692 67.7094 63.426 -54.5793 -172.2007 179.8238 61.8185 -55.8029 56.7385 -67.6416 174.7409 -179.7673 55.8526 -61.7649 -63.3624 172.2575 54.64 178.8837 -0.5643 -58.4064 122.1456 56.1107 -123.3373 -92.6143 146.4707 31.5696 33.2479 -87.6671 157.4318 150.5642 29.6492 -85.2519 -87.896 150.5595 35.4308 30.8841 -90.6604 154.211 146.9572 25.4127 -89.716 74.9223 -47.9084 -163.218 -164.6237 72.5456 -42.7641 -49.2947 -172.1254 72.565 72.8701 -50.2211 -165.5857 -165.5985 71.3103 -44.0543 -50.4282 -173.5194 71.116 -55.578 67.5603 -177.2467 67.3521 -169.5096 -54.3167 -177.5307 -54.3924 60.8006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 11587 LenP2D= 37466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.16D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00095 0.00154 0.00217 0.00480 0.00509 0.00557 0.00610 0.00769 0.00908 0.01174 0.01243 0.01445 0.01939 0.02047 0.02086 0.02366 0.02633 0.03025 0.03578 0.03641 0.03817 0.03911 0.04152 0.04319 0.04425 0.04565 0.04578 0.04676 0.04863 0.04905 0.05025 0.05167 0.05271 0.05496 0.05728 0.05790 0.05895 0.05913 0.06634 0.06873 0.07061 0.07623 0.08018 0.08265 0.08283 0.08362 0.08429 0.08648 0.08682 0.08739 0.08745 0.08820 0.08866 0.09388 0.09818 0.09944 0.10154 0.11809 0.12096 0.12305 0.12387 0.12452 0.12828 0.14644 0.15956 0.16147 0.16323 0.19206 0.20364 0.21030 0.21804 0.23026 0.23894 0.24985 0.25616 0.25994 0.26991 0.27106 0.27377 0.27496 0.27601 0.27920 0.28411 0.28767 0.29169 0.29396 0.30229 0.30804 0.31338 0.31695 0.31917 0.32057 0.32098 0.32146 0.32294 0.32423 0.32443 0.32471 0.32532 0.32556 0.32631 0.32684 0.32757 0.32775 0.32790 0.32816 0.32832 0.32868 0.32998 0.33032 0.33122 0.33134 0.33507 0.35830 0.37920 0.43247 0.46138 0.79878 1.01927 RFO step: Lambda=-2.36794559D-07. 1 2 3 0.00174858 0.00000170 0.00000000 0.00001874 0.00001872 0.00001872 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.36466 2.37108 2.66355 2.70770 2.68789 2.81054 2.81887 2.80268 2.80154 1.94285 2.94975 2.95879 2.94503 2.92013 2.91602 2.09353 2.09314 2.91520 2.09356 2.09290 2.88145 2.08983 2.08592 2.08981 2.10446 2.10612 2.08994 2.91846 2.10594 2.09137 2.92932 2.09767 2.08726 2.92643 2.09295 2.09318 2.92349 2.09547 2.08992 2.92179 2.09712 2.09489 2.09911 2.09456 2.12441 2.18264 1.97533 1.95767 2.00864 2.12724 1.96375 1.95358 1.95378 1.89990 1.95093 1.94143 1.93811 1.91984 1.81284 1.97497 1.87272 1.92042 1.89043 1.91962 1.88265 1.97056 1.92297 1.87168 1.92340 1.88872 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2.92929 2.09775 2.08722 2.92637 2.09299 2.09315 2.92356 2.09550 2.08987 2.92183 2.09714 2.09491 2.09913 2.09456 2.12440 2.18249 1.97545 1.95766 2.00885 2.12747 1.96356 1.95345 1.95375 1.89983 1.95084 1.94108 1.93816 1.92040 1.81276 1.97472 1.87265 1.92053 1.89044 1.91977 1.88271 1.97056 1.92296 1.87175 1.92335 1.88874 1.88344 1.86917 1.95515 1.97059 1.89393 1.90779 1.86598 2.15990 2.23509 1.88802 1.90465 1.89474 1.96854 1.90214 1.90496 1.88783 1.90243 1.96941 1.89559 1.90802 1.90230 1.88508 2.17600 2.23538 1.87151 1.97579 1.94678 1.85607 1.89928 1.90375 1.87909 2.04517 1.88777 1.85235 1.89508 1.91498 1.85996 2.00006 1.86615 1.91001 1.88774 1.93648 1.85644 1.98375 1.86784 1.91150 1.88773 1.94578 1.86136 2.01136 1.89192 1.89868 1.90566 1.89341 1.85676 2.00611 1.89400 1.90413 1.90551 1.89220 1.85616 1.71780 -2.03173 -1.37649 1.15717 0.03768 -3.08538 3.13714 0.01408 -0.00637 -3.12379 -3.10419 0.06158 -3.08287 1.05124 -0.99274 0.71381 -1.43527 2.80393 -1.90636 2.22917 0.23890 0.56263 -1.58503 2.70789 1.07887 -3.13324 -1.04142 -2.98658 -0.91550 1.17632 -1.08474 1.03846 3.12795 2.98087 -1.17912 0.91038 0.87290 -1.21113 3.02811 3.02017 0.93614 -1.10781 -1.24568 2.95347 0.90952 -0.87766 -3.03638 1.20120 -3.03252 1.09195 -0.95366 1.25350 -0.90522 -2.95082 2.20925 0.13464 -1.97317 -1.94859 2.25999 0.15218 0.11490 -1.95971 2.21567 0.97953 -2.18163 -1.12699 1.99503 3.08049 -0.08067 -0.97106 -3.03751 1.18738 1.10272 -0.96374 -3.02204 -3.12668 1.09005 -0.96825 0.98075 -1.17930 3.04704 3.13925 0.97920 -1.07764 -1.08824 3.03489 0.97805 3.05618 -0.11067 -1.11323 2.00311 0.91585 -2.25101 -1.47410 2.71752 0.71363 0.70098 -1.39058 2.88872 2.74647 0.65491 -1.34898 -1.40704 2.79330 0.78198 0.73687 -1.34597 2.92590 2.76334 0.68049 -1.33082 1.25899 -0.88193 -2.89408 -2.94471 1.19757 -0.81458 -0.91482 -3.05573 1.21530 1.23601 -0.90266 -2.91811 -2.97570 1.16881 -0.84664 -0.93464 -3.07331 1.19442 -0.97706 1.15541 -3.11256 1.15650 -2.99421 -0.97900 -3.11002 -0.97755 1.03767 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.008941 0.001749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.417748e-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 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 10 13 4 10 13 14 15 11 12 30 7 8 9 10 11 20 21 12 22 23 13 24 25 26 27 28 29 16 31 32 17 33 34 18 35 36 19 37 38 19 39 40 41 42 1.2513 1.2547 1.4095 1.4329 1.4224 1.4873 1.4917 1.4831 1.4825 1.0281 1.5609 1.5657 1.5584 1.5453 1.5431 1.1079 1.1076 1.5427 1.1079 1.1075 1.5248 1.1059 1.1038 1.1059 1.1136 1.1145 1.1059 1.5444 1.1144 1.1067 1.5501 1.11 1.1045 1.5486 1.1075 1.1077 1.547 1.1089 1.1059 1.5461 1.1097 1.1086 1.1108 1.1084 -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 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 4 4 10 3 3 14 11 11 12 7 7 7 8 8 9 6 6 6 11 11 20 6 6 6 12 12 22 6 6 6 13 13 24 1 1 3 5 5 5 7 7 26 5 5 5 8 8 28 2 2 3 4 4 4 16 16 31 4 4 4 17 17 33 14 14 14 18 18 35 15 15 15 19 19 37 16 16 16 19 19 39 17 17 17 18 18 41 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 13 13 14 15 15 12 30 30 8 9 10 9 10 10 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 3 6 6 7 26 27 26 27 27 8 28 29 28 29 29 3 9 9 16 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 19 37 38 37 38 38 19 39 40 39 40 40 18 41 42 41 42 42 121.7194 125.0561 113.178 112.1662 115.0867 121.8818 112.5149 111.9316 111.9433 108.8565 111.7803 111.2357 111.0456 109.9986 103.8679 113.1574 107.2991 110.0319 108.3138 109.9862 107.8679 112.9048 110.1782 107.2393 110.2026 108.2155 107.9157 107.0834 112.0065 112.9226 108.505 109.3293 106.9121 123.7584 128.0598 108.1718 109.1299 108.5613 112.7983 108.9754 109.1396 108.168 109.0035 112.8456 108.6115 109.3203 108.9868 108.0036 124.6699 128.0778 107.2354 113.206 111.54 106.3492 108.8162 109.0779 107.663 117.1879 108.1615 106.1162 108.5792 109.7356 106.5586 114.5843 106.9246 109.44 108.1663 110.9541 106.3618 113.6393 107.0254 109.5227 108.1665 111.4858 106.6556 115.2412 108.4 108.7875 109.1834 108.4811 106.3904 114.9417 108.5235 109.0972 109.1737 108.4101 106.3556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 10 10 13 13 4 4 13 13 4 4 10 10 3 3 3 15 15 15 3 3 3 14 14 14 12 12 12 30 30 30 11 11 11 30 30 30 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 8 8 9 9 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 24 24 25 25 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 14 14 14 35 35 35 36 36 36 15 15 15 37 37 37 38 38 38 16 16 16 39 39 39 40 40 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 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 4 4 4 4 10 10 10 10 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 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 19 19 19 19 19 19 19 19 14 15 14 15 1 6 1 6 2 9 2 9 16 31 32 16 31 32 17 33 34 17 33 34 7 26 27 7 26 27 8 28 29 8 28 29 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 1 3 1 3 1 3 5 26 27 5 26 27 5 26 27 5 28 29 5 28 29 5 28 29 2 3 2 3 2 3 18 35 36 18 35 36 18 35 36 19 37 38 19 37 38 19 37 38 19 39 40 19 39 40 19 39 40 18 41 42 18 41 42 18 41 42 17 41 42 17 41 42 17 41 98.6345 -116.2357 -78.7141 66.4157 2.1832 -176.7524 179.8225 0.8868 -0.3285 -178.9363 -177.8753 3.5169 -176.6581 60.2149 -56.8974 40.9154 -82.2116 160.6761 -109.1895 127.7536 13.7375 32.2361 -90.8209 155.1631 61.8031 -179.5425 -59.6796 -171.1132 -52.4588 67.4041 -62.1536 59.5011 179.2216 170.7689 -67.5764 52.1441 49.9849 -69.4321 173.4639 173.0173 53.6003 -63.5037 -71.3765 169.2065 52.1025 -50.2631 -173.9523 68.8423 -173.735 62.5758 -54.6296 71.8507 -51.8385 -169.0439 126.7131 7.8749 -112.8941 -111.5064 129.6554 8.8864 6.6862 -112.152 127.079 55.9953 -125.1286 -64.6964 114.1797 176.3908 -4.7331 -55.6107 -174.0062 68.0667 63.2213 -55.1741 -173.1013 -179.1149 62.4897 -55.4374 56.1836 -67.5875 174.5731 179.8592 56.0882 -61.7513 -62.3547 173.8742 56.0348 175.0527 -6.4019 -63.867 114.6784 52.3959 -129.0587 -84.4639 155.6952 40.8825 40.1545 -79.6864 165.5009 157.3497 37.5088 -77.3039 -80.6313 160.0301 44.7773 42.2117 -77.1269 167.6203 158.3167 38.9781 -76.2747 72.1353 -50.5265 -165.8219 -168.7179 68.6203 -46.6751 -52.414 -175.0758 69.6288 70.8398 -51.696 -167.1815 -170.4742 66.99 -48.4955 -53.5157 -176.0515 68.463 -56.0072 66.1783 -178.3568 66.2353 -171.5792 -56.1143 -178.2146 -56.0291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.1686999999999 AuxInfo=1/0/N:18,19,16,17,7,8,11,12,14,15,9,13,10,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,13.3,18.1,19.1/rA:42O1O1NNNCCCCC3CCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s6;s1s3s6;s5s7;s5s8;s2s3s9;s4;s4;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.638309 0.000000 2.347426 2.342811 0.000000 2.832696 2.992728 1.416911 0.000000 3.617520 6.583468 5.040099 6.131168 0.000000 2.481799 3.646455 2.413157 3.759531 2.937153 0.000000 3.084099 4.670321 3.500243 4.739914 2.479193 1.539371 0.000000 3.095098 4.645264 3.485829 4.717835 2.478908 1.539535 2.526705 0.000000 3.634649 2.444544 2.377809 3.764642 4.344568 1.549922 2.549808 2.549810 0.000000 1.200793 3.551287 1.443984 2.467222 3.676654 1.554913 2.528942 2.526938 2.459512 0.000000 3.060314 5.989956 4.393878 5.436610 1.495925 2.547405 1.538104 2.932253 3.921822 3.091137 0.000000 3.070130 5.970415 4.381905 5.416919 1.495939 2.547146 2.932170 1.538051 3.921594 3.088709 2.466526 0.000000 3.542696 1.207670 1.431789 2.557152 5.400710 2.469404 3.566724 3.551578 1.514195 2.399822 4.820466 4.809023 0.000000 3.926136 3.130005 2.394140 1.507997 7.075049 4.633021 5.864733 5.291151 4.395529 3.519354 6.607859 6.116074 3.078012 0.000000 3.765368 3.350339 2.410070 1.500297 6.985207 4.615031 5.257355 5.832835 4.465397 3.441580 6.024404 6.520158 3.201997 2.542571 0.000000 5.041672 4.327787 3.759681 2.525693 8.424133 6.086188 7.220884 6.775127 5.866637 4.847223 7.883467 7.486284 4.474506 1.534611 2.924096 0.000000 5.153038 3.149011 3.326112 2.589632 8.166963 5.533731 6.226652 6.769078 4.965437 4.613096 7.215151 7.676445 3.550132 2.962448 1.533941 3.051196 0.000000 6.159056 4.364483 4.496267 3.376641 9.452370 6.880127 7.936618 7.735343 6.369861 5.788645 8.786876 8.608985 4.868966 2.554011 3.201846 1.533915 2.562370 0.000000 6.136045 4.291873 4.457202 3.393563 9.394482 6.810752 7.619357 7.912921 6.281734 5.746624 8.515035 8.771654 4.796747 3.232346 2.549373 2.566604 1.532904 1.533707 0.000000 4.141548 5.036628 4.307696 5.633771 2.741576 2.168284 1.110556 2.818516 2.747082 3.485411 2.168306 3.354750 4.045251 6.657730 6.130245 8.067044 6.941871 8.698105 8.378276 0.000000 3.286834 4.505731 3.430977 4.534801 3.438958 2.192370 1.105282 3.494882 2.814861 2.738022 2.176922 3.932968 3.514146 5.805595 4.736799 7.047573 5.654823 7.619378 7.102660 1.777270 0.000000 3.304862 4.460471 3.405473 4.494922 3.438935 2.192459 3.494869 1.105364 2.814441 2.734900 3.933420 2.177115 3.487262 4.762994 5.781450 6.239000 6.641663 7.254035 7.635179 3.835688 4.350494 0.000000 4.150155 5.012818 4.295763 5.614591 2.740745 2.168641 2.818512 1.110522 2.747646 3.484054 3.354173 2.168291 4.031762 6.132231 6.655306 7.650176 7.456948 8.505833 8.660039 2.655920 3.835888 1.777279 0.000000 4.363643 2.803887 3.141438 4.465920 4.692575 2.223127 2.564934 3.323230 1.107770 3.237723 4.089417 4.591438 2.160452 5.215899 4.861422 6.610061 5.217602 6.935625 6.640943 2.468897 2.581005 3.787660 3.285144 0.000000 4.381447 2.793075 3.150047 4.472259 4.683857 2.223250 3.311314 2.565965 1.107718 3.249355 4.582537 4.089347 2.161399 4.796114 5.318666 6.299545 5.688528 6.801118 6.898618 3.263623 3.777434 2.592950 2.459673 1.750634 0.000000 4.043411 6.794427 5.325217 6.343421 2.117292 3.504510 2.179812 3.926511 4.720969 4.099955 1.111389 3.412942 5.672931 7.590324 6.759731 8.827472 7.918810 9.663887 9.267503 2.465828 2.525242 4.974303 4.157977 4.667450 5.394554 0.000000 2.385498 6.039105 4.130567 4.935242 2.186202 2.857997 2.181445 3.374213 4.289702 2.794476 1.115321 2.776744 4.867373 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8.005714 6.721931 5.825819 6.780856 8.071836 0.000000 3.230290 3.993070 2.597917 2.088882 6.258692 4.266859 5.619265 4.501206 4.497953 3.112068 6.105162 5.120496 3.532603 1.106703 3.458557 2.174215 4.149379 3.507138 4.343425 6.424462 5.824858 3.813524 5.436255 5.441387 4.862552 7.166819 5.667153 4.516465 5.696807 6.940756 1.793080 0.000000 4.059287 4.361655 3.212684 2.118851 7.602954 5.355751 6.012003 6.517328 5.361055 4.028422 6.680642 7.117698 4.166591 3.102707 1.110040 3.118920 2.175218 3.424927 2.697763 6.923256 5.486655 6.404328 7.385696 5.665044 6.251214 7.409486 6.045580 6.548521 8.074554 8.301838 3.823694 3.842041 0.000000 3.891036 3.102660 2.421609 2.088015 6.879628 4.332886 4.900315 5.701010 4.022069 3.384987 5.885670 6.541533 2.919594 3.439376 1.104532 4.101195 2.186141 4.314735 3.506679 5.653036 4.284808 5.739907 6.388729 4.109029 4.960137 6.550816 5.506043 6.236527 7.540214 7.703528 3.812222 4.175684 1.775115 0.000000 5.219081 5.392792 4.511777 3.412872 8.522351 6.528177 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4.826996 7.795848 7.779237 3.319343 3.027922 2.184444 3.410298 1.105938 2.844328 2.206755 7.230346 6.311931 6.288270 7.223660 5.112562 5.314060 8.608555 7.547403 7.525785 8.583820 9.373191 2.704204 4.087332 3.082922 2.628604 4.341137 3.947021 1.776424 0.000000 6.363780 4.457707 4.720980 3.684719 9.554360 6.987699 8.288928 7.572881 6.477116 5.965267 9.161655 8.532442 5.005893 2.767598 3.754367 2.171316 2.907097 1.109748 2.179385 8.964275 8.175885 6.882432 8.285692 7.116591 6.765525 10.128613 8.772700 8.070497 9.140753 10.352493 2.408896 3.653650 4.185948 4.706426 2.538647 3.101029 3.831327 2.710069 0.000000 6.814171 5.894358 5.635694 4.337598 10.320102 7.974300 9.164989 8.593510 7.713410 6.718638 9.850396 9.329563 6.253221 3.524877 4.213114 2.175511 3.538870 1.108566 2.169362 9.974993 8.974502 7.947878 9.436459 8.343896 8.145563 10.794769 9.280145 8.689117 9.971360 11.019635 3.681119 4.281451 4.173812 5.283464 2.399993 2.591078 4.324484 3.861498 1.776163 0.000000 6.155664 5.400971 4.989570 3.672906 9.768977 7.362829 8.233701 8.369985 7.109244 6.067589 8.973735 9.087323 5.675290 3.786556 2.762196 2.913328 2.172351 2.180043 1.110802 9.080237 7.768887 8.017860 9.212816 7.473755 7.809524 9.760516 8.357159 8.482600 9.937763 10.485233 4.205443 4.733472 2.405160 3.655406 3.824538 2.701943 2.528806 3.105489 3.090867 2.468155 0.000000 7.172288 5.147851 5.510624 4.371293 10.564320 7.893350 8.895469 8.860645 7.306270 6.810221 9.846278 9.808684 5.793427 4.244164 3.524393 3.542469 2.178049 2.168306 1.108394 9.598440 8.474459 8.412835 9.570264 7.635439 7.834972 10.660483 9.387667 9.342499 10.601063 11.375756 4.192713 5.308719 3.679191 4.298512 4.322909 3.853259 2.414822 2.592826 2.467160 2.477623 1.776465 0.000000 0.8921966 0.2002116 0.1884799 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= 230 230 230 230 230 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 11545 LenP2D= 37198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.27D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 230 230 230 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -860.366999940733 -860.495235860789 -0.128235920056 -860.650549746519 -0.155313885730 -859.684316543530 0.966233202989 -860.749669153867 -1.065352610337 -860.825456543274 -0.075787389408 -860.831599115203 -0.006142571929 -860.831947210935 -0.000348095732 -860.831958847550 -0.000011636615 -860.831963742295 -0.000004894746 -860.832149171578 -0.000185429283 -860.832149933927 -0.000000762349 -860.832149612628 0.000000321299 -860.832150128699 -0.000000516071 -860.832150146589 -0.000000017889 -860.832150147254 -0.000000000666 -860.832150147348 -0.000000000094 -860.832150147389 -0.000000000041 -860.832150147397 -0.000000000008 -860.832150147 19 8.571221660057e+02 -5.152102390056e+03 1.861254131081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.70705219e-02 -1.37409585e-01 -1.12318132e-02 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 8 8 7 7 7 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 -0.010413007 0.072089867 -0.009117894 0.056600975 -0.044358919 0.006518611 -0.017049921 0.000594991 0.000518993 0.008635233 -0.013061439 0.001392470 0.010046346 0.001384225 -0.000131962 0.010666008 -0.002669649 -0.000193945 -0.008844856 -0.000298330 -0.005706676 -0.008968047 0.001117148 0.005899867 -0.007467422 -0.003940206 0.001010630 0.016147238 -0.077825726 0.009957337 -0.007868831 0.001371997 -0.005650419 -0.007685745 0.002437033 0.004949335 -0.048383293 0.042914131 -0.005265229 -0.011456108 0.007953196 0.008450220 -0.003208707 0.014510272 -0.008610676 0.001347314 0.004469050 0.005285531 0.002952433 -0.009953744 -0.000954635 0.010086297 0.001276094 0.001869439 0.008924291 -0.004903565 -0.002937198 0.000226798 0.001639177 0.001708470 0.001851838 0.000615627 -0.000872698 0.001858837 0.000761242 0.000611370 0.000325063 0.001158820 -0.002077801 0.002414508 0.002608283 -0.001194635 0.002321345 0.002545472 0.000663467 0.002096751 -0.000669005 0.002108775 -0.000801853 -0.001630115 0.001205069 -0.000840428 -0.001724835 -0.000748180 0.002204611 -0.001156949 -0.001908519 -0.004964140 0.000961879 -0.000111289 0.000065573 0.003001672 -0.002696571 0.001792685 -0.002062769 -0.003483169 0.000854530 -0.006727975 -0.002719053 -0.001653356 0.001688533 0.007276681 -0.000700828 -0.001832710 -0.000096537 -0.001135782 -0.000403252 0.000627489 0.000019310 0.002034387 -0.001992094 0.000954976 0.004022120 -0.003209640 -0.001476230 -0.000006371 0.000358133 0.000802754 0.000587839 -0.000731531 -0.000843037 0.001830232 -0.000749750 0.000565875 -0.000347726 0.000748212 0.077825726 0.013718825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -860.845814784630 -860.846010704243 -0.000195919612 -860.846009620979 0.000001083264 -860.846506684738 -0.000497063758 -860.846505814698 0.000000870040 -860.846507236481 -0.000001421783 -860.846507389542 -0.000000153062 -860.846507400303 -0.000000010760 -860.846507400654 -0.000000000352 -860.846507400837 -0.000000000183 -860.846507400841 -0.000000000004 -860.846507400893 -0.000000000052 -860.846507401 12 8.565990293436e+02 -5.116183187350e+03 1.843655355038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.759112 -18.756148 -14.075286 -14.023666 -13.976234 -10.017500 -10.011582 -9.938100 -9.922378 -9.922247 -9.920047 -9.915607 -9.914059 -9.905816 -9.904281 -9.893781 -9.888635 -9.886827 -9.883288 -0.985808 -0.960132 -0.911512 -0.825752 -0.808920 -0.746148 -0.713511 -0.695914 -0.684269 -0.667441 -0.619557 -0.603050 -0.599630 -0.567711 -0.554572 -0.542137 -0.504631 -0.502235 -0.474941 -0.458954 -0.447196 -0.440611 -0.422203 -0.411388 -0.407208 -0.399461 -0.394897 -0.388622 -0.379690 -0.374986 -0.367370 -0.364036 -0.363340 -0.362066 -0.356024 -0.341758 -0.334727 -0.330166 -0.322906 -0.318186 -0.314841 -0.304513 -0.297260 -0.288679 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-0.02146 -0.11587 0.00138 -0.01031 0.05925 -0.02585 -0.00030 -0.01120 -0.00035 -0.01092 0.07006 0.04350 -0.01732 0.04347 0.02028 -0.01227 0.01499 0.00445 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 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13253 0.85912 0.97775 0.85084 1.32209 1.05146 1.00141 0.42955 0.20750 0.36162 1.13252 0.85915 0.97588 0.85384 1.16052 1.20373 1.01270 0.29706 0.34946 0.36515 1.15932 0.83084 0.83205 0.72835 0.93141 0.97105 1.13920 0.08848 0.10175 0.45174 1.15928 0.83100 0.82336 0.74344 0.86853 1.21293 0.94054 0.04384 0.34137 0.06126 1.15937 0.83103 0.83388 0.75759 0.98128 1.16259 0.89631 0.19807 0.40170 0.06098 1.17433 0.81393 0.72197 0.52933 0.86990 0.83925 0.87732 -0.01911 -0.06648 -0.02424 1.17431 0.81413 0.72575 0.64527 0.88068 0.89713 0.87751 0.10833 0.14943 0.16745 1.17432 0.81411 0.72621 0.64122 0.89581 0.89805 0.85838 0.12405 0.15103 0.14929 1.17422 0.81409 0.71996 0.70683 0.85477 0.90012 0.94372 0.08965 0.14150 0.27955 1.17461 0.81388 0.79361 0.28097 0.86686 0.88102 0.71121 0.09440 0.06911 0.16738 1.17431 0.81425 0.72863 0.65187 0.89907 0.91005 0.82393 0.17682 0.18221 0.08625 1.17432 0.81425 0.72874 0.65085 0.86767 0.90804 0.85677 0.14808 0.17856 0.11624 1.17460 0.81404 0.79587 0.24633 0.91788 0.83628 0.71089 0.06967 0.08682 0.16246 1.17435 0.81420 0.73470 0.62961 0.90164 0.93176 0.79130 0.11596 0.15361 0.09437 1.17437 0.81421 0.73619 0.62544 0.88338 0.93188 0.80492 0.11002 0.18380 0.13133 1.17429 0.81423 0.72366 0.62956 0.85007 0.88557 0.92571 0.05004 0.15771 0.17205 1.17429 0.81423 0.72431 0.62657 0.85076 0.89167 0.92036 0.04397 0.15904 0.16556 1.17432 0.81426 0.72553 0.61497 0.87854 0.89767 0.87302 0.13426 0.16313 0.12491 1.17432 0.81425 0.72501 0.61823 0.88743 0.89480 0.86714 0.14879 0.15937 0.11279 0.51122 0.26852 0.51300 0.28475 0.51308 0.28470 0.51110 0.26748 0.50642 0.22780 0.50725 0.23167 0.51650 0.27443 0.51031 0.25576 0.51055 0.26154 0.51629 0.27339 0.50817 0.22593 0.51318 0.28034 0.51673 0.26408 0.51480 0.27048 0.51568 0.27058 0.51331 0.29089 0.51105 0.27476 0.51310 0.29822 0.50864 0.24233 0.51324 0.28803 0.51507 0.28594 0.51360 0.29735 0.51485 0.28213 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 O O N N N 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 -0.193864 -0.210017 -0.234187 -0.025561 -0.282803 0.283812 -0.440008 -0.432464 -0.624412 0.146954 -0.447397 -0.443515 0.185151 -0.341504 -0.395554 -0.382881 -0.370763 -0.400597 -0.402127 0.220261 0.202247 0.202225 0.221414 0.265780 0.261087 0.209068 0.233933 0.227902 0.210324 0.265906 0.206482 0.219188 0.214713 0.213731 0.195791 0.214195 0.188677 0.249033 0.198727 0.198987 0.189049 0.203017 0.00000 -2.92429795e-01 2.22259727e-02 8.19636171e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7433 0.0565 0.2083 0.7740 -106.9173 -123.7568 -107.9515 4.2588 0.0072 3.0953 5.9579 -10.8816 4.9237 4.2588 0.0072 3.0953 4.5273 -10.8732 1.3141 -24.8286 32.5148 -3.7254 -8.5121 -6.6203 3.1373 -0.4146 -6334.5692 -1083.4181 -747.0706 -235.3985 75.2459 0.3391 -59.9581 40.1887 -58.0798 -1172.1619 -1140.2179 -285.9095 -2.4109 9.9713 -16.8718 0 -860.8465074 2.248E-9 1.892E-5 4.4295605,-8.0902102,3.6606497,3.1662788,0.005377,2.3012917 C01 [X(C14H23N3O2)] -0.2924298 0.022226 0.0819636 @ 0.000004355 -0.000053452 0.000001159 -0.000023883 0.000010548 -0.000000455 -0.000017015 -0.000029256 0.000016953 0.000042402 0.000010219 0.000001614 -0.000035564 -0.000042939 0.000010033 -0.000030953 -0.000009694 0.000052610 -0.000029736 0.000016561 -0.000028953 -0.000006996 -0.000003338 -0.000014827 -0.000000490 -0.000004363 -0.000010788 -0.000021472 0.000069898 -0.000006765 0.000039381 -0.000029874 -0.000034381 0.000032664 0.000010843 0.000017173 0.000069688 0.000014550 0.000017938 -0.000018670 -0.000014924 -0.000033832 -0.000026631 -0.000027123 0.000002504 -0.000017437 0.000010638 -0.000030365 0.000003753 0.000020028 0.000048139 -0.000003665 0.000008690 -0.000012532 0.000022337 0.000018941 0.000006409 0.000004888 -0.000004680 0.000005097 0.000008574 -0.000020929 -0.000002536 -0.000000981 0.000004300 0.000004668 0.000000255 0.000003436 0.000010284 -0.000000483 -0.000005404 0.000003683 0.000011958 0.000011192 0.000016952 0.000001917 -0.000008445 -0.000002194 -0.000007446 -0.000000824 0.000000770 -0.000006526 0.000002791 -0.000010559 -0.000000905 0.000000778 -0.000007000 -0.000007786 0.000019066 -0.000001895 -0.000008814 0.000002951 0.000006437 -0.000002663 0.000002367 -0.000001920 0.000010519 -0.000012722 -0.000010284 0.000010794 -0.000008338 -0.000011385 -0.000003360 0.000007248 -0.000002991 0.000002717 -0.000004792 -0.000007149 -0.000001558 -0.000004005 -0.000001625 -0.000007153 0.000011842 0.000004478 0.000010304 0.000020792 0.000012851 0.000002346 0.000012422 0.000001625 -0.000005276 -0.000008630 -0.000011236 0.000006611 0.000003630 0.000002292 242.1686999999999 AuxInfo=1/0/N:18,19,16,17,7,8,11,12,14,15,9,13,10,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,13.3,18.1,19.1/rA:42O1O1NNNCCCCC3CCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s6;s1s3s6;s5s7;s5s8;s2s3s9;s4;s4;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000297113 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H23N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:18,19,16,17,7,8,11,12,14,15,9,13,10,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,13.3,18.1,19.1/rA:42O1O1NNNCCCCC3CCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s6;s1s3s6;s5s7;s5s8;s2s3s9;s4;s4;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16962.inp" -scrdir="/scratch/" chk=000297113-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 000297113 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 16 16 14 14 14 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 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000215 0.000051 0.068707 0.026732 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.002043e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1555.0823768805 236 548 236 72 72 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 42 42 42 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 0 242.1686999999999 AuxInfo=1/0/N:18,19,16,17,7,8,11,12,14,15,9,13,10,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,13.3,18.1,19.1/rA:42O1O1NNNCCCCC3CCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s6;s1s3s6;s5s7;s5s8;s2s3s9;s4;s4;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.700436 0.000000 2.368871 2.372315 0.000000 2.873955 2.948222 1.409491 0.000000 3.748800 6.651359 5.096216 6.225122 0.000000 2.517491 3.704635 2.412872 3.763174 2.955807 0.000000 3.128983 4.831431 3.576399 4.836635 2.465916 1.560943 0.000000 3.167198 4.643087 3.470994 4.697788 2.463138 1.565725 2.543194 0.000000 3.670520 2.501837 2.373477 3.743617 4.347321 1.558443 2.582739 2.575416 0.000000 1.251324 3.578681 1.432853 2.482615 3.755614 1.545266 2.563536 2.548381 2.443565 0.000000 3.182354 6.161093 4.516259 5.605886 1.483114 2.590779 1.543091 2.941810 3.965340 3.197097 0.000000 3.210453 6.015195 4.429528 5.482792 1.482509 2.590642 2.941058 1.542659 3.959012 3.178563 2.466039 0.000000 3.569054 1.254720 1.422370 2.512539 5.429287 2.479900 3.665589 3.524100 1.524799 2.383381 4.933320 4.828228 0.000000 3.660524 3.415930 2.404268 1.487276 6.873525 4.540138 5.848555 5.069326 4.477849 3.362550 6.531694 5.858693 3.224263 0.000000 3.909408 3.261561 2.448399 1.491680 7.243623 4.716628 5.515798 5.899057 4.480030 3.546841 6.388392 6.705198 3.177350 2.603963 0.000000 4.722596 4.662948 3.784487 2.531256 8.188262 5.997045 7.213101 6.534571 5.974615 4.688591 7.791341 7.179299 4.651115 1.544383 3.036032 0.000000 5.347204 3.357323 3.537542 2.596348 8.570180 5.855466 6.765824 6.970398 5.282439 4.847896 7.778924 7.945509 3.818199 3.076259 1.550127 3.147374 0.000000 5.971136 4.794119 4.596463 3.343519 9.406430 6.953454 8.151389 7.631677 6.627929 5.753238 8.915469 8.449968 5.155337 2.602549 3.260524 1.548597 2.607920 0.000000 6.111108 4.618559 4.591373 3.360192 9.578586 6.998857 8.000292 7.953834 6.563952 5.825961 8.869271 8.821262 5.066614 3.293643 2.592182 2.613573 1.547042 1.546145 0.000000 4.181674 5.147314 4.339449 5.681958 2.718980 2.166177 1.107851 2.820608 2.736892 3.491327 2.163976 3.350095 4.095407 6.635677 6.329868 8.065005 7.457928 8.929035 8.765106 0.000000 3.282466 4.735498 3.530420 4.660408 3.429404 2.201798 1.107644 3.510978 2.859535 2.750718 2.185495 3.940421 3.663424 5.876303 5.050186 7.141321 6.311682 7.961198 7.609605 1.790870 0.000000 3.351456 4.397357 3.346886 4.412989 3.429130 2.208060 3.511762 1.107863 2.844526 2.730607 3.945673 2.188052 3.414969 4.467369 5.748013 5.918890 6.683868 7.023953 7.527497 3.839688 4.365622 0.000000 4.210070 4.970132 4.252774 5.562927 2.706953 2.169312 2.815228 1.107516 2.733756 3.480160 3.339775 2.162066 3.969280 5.936489 6.682752 7.443862 7.655970 8.443249 8.725874 2.639886 3.836937 1.791321 0.000000 4.321779 2.860656 3.067949 4.367197 4.723620 2.223364 2.592444 3.394949 1.105892 3.154772 4.124289 4.654313 2.149047 5.294321 4.794580 6.723630 5.549557 7.242998 6.961841 2.510727 2.580554 3.857014 3.364120 0.000000 4.460767 2.811005 3.171315 4.474355 4.642293 2.233205 3.297515 2.595981 1.103824 3.269111 4.577596 4.116273 2.158158 4.923121 5.313708 6.451064 5.941797 7.072200 7.156032 3.182615 3.780189 2.675676 2.421099 1.775287 0.000000 4.155998 6.971811 5.446083 6.524355 2.113477 3.531532 2.171145 3.927633 4.742292 4.192849 1.105883 3.408749 5.784322 7.542409 7.161997 8.774558 8.557358 9.855947 9.702856 2.451454 2.525022 4.978615 4.132801 4.683076 5.352115 0.000000 2.514213 6.243498 4.288356 5.158340 2.172509 2.898181 2.179027 3.376688 4.348711 2.924023 1.113633 2.769815 5.008802 6.105371 5.915434 7.223502 7.391105 8.408098 8.365665 3.082374 2.485422 4.200017 4.045610 4.605155 5.091251 1.797542 0.000000 2.548531 6.087993 4.188137 5.012974 2.173234 2.895499 3.371512 2.181648 4.339994 2.899194 2.769404 1.114508 4.896122 5.331157 6.271835 6.515148 7.572699 7.880033 8.308367 4.050845 4.186969 2.495866 3.083813 5.109165 4.653862 3.771900 2.607253 0.000000 4.191238 6.752847 5.323600 6.342761 2.113645 3.533598 3.930421 2.170963 4.736476 4.168867 3.409344 1.105948 5.632827 6.528766 7.641036 7.830004 8.815525 9.127327 9.627457 4.149707 4.977188 2.523281 2.455126 5.470325 4.671872 4.216706 3.770823 1.796435 0.000000 4.355366 7.640837 5.973306 7.012938 1.028110 3.946828 3.378246 3.375654 5.369807 4.583523 2.096585 2.096183 6.408551 7.626110 8.037338 8.864955 9.414155 10.152450 10.360488 3.619973 4.240178 4.240570 3.608033 5.734649 5.656502 2.390550 2.548498 2.550364 2.389163 0.000000 4.408005 2.884435 2.707467 2.161242 7.248320 4.723507 6.136729 5.178440 4.332539 3.840400 6.991651 6.187656 3.017136 1.114414 3.086820 2.176522 3.139128 2.705148 3.444661 6.778485 6.216702 4.477380 5.894520 5.153630 4.579270 8.005713 6.721931 5.825819 6.780856 8.071835 0.000000 3.230291 3.993070 2.597917 2.088883 6.258692 4.266858 5.619265 4.501206 4.497953 3.112068 6.105162 5.120495 3.532603 1.106704 3.458557 2.174215 4.149379 3.507138 4.343425 6.424462 5.824859 3.813524 5.436255 5.441388 4.862552 7.166819 5.667153 4.516464 5.696807 6.940756 1.793080 0.000000 4.059287 4.361655 3.212684 2.118851 7.602954 5.355750 6.012002 6.517328 5.361054 4.028422 6.680641 7.117697 4.166590 3.102707 1.110040 3.118920 2.175217 3.424927 2.697762 6.923256 5.486655 6.404328 7.385696 5.665045 6.251214 7.409485 6.045579 6.548521 8.074553 8.301838 3.823694 3.842041 0.000000 3.891035 3.102661 2.421609 2.088015 6.879628 4.332886 4.900314 5.701010 4.022069 3.384987 5.885669 6.541532 2.919594 3.439377 1.104532 4.101195 2.186141 4.314735 3.506679 5.653037 4.284808 5.739907 6.388729 4.109029 4.960137 6.550816 5.506042 6.236527 7.540214 7.703528 3.812223 4.175684 1.775115 0.000000 5.219081 5.392792 4.511776 3.412872 8.522351 6.528176 7.822974 6.826444 6.586685 5.268989 8.295899 7.385452 5.353737 2.146541 4.115984 1.107540 4.199201 2.166628 3.531114 8.661705 7.876567 6.085638 7.740626 7.436368 6.940215 9.324023 7.728828 6.678067 7.905934 9.143233 2.606018 2.329114 4.179611 5.157781 0.000000 4.485995 5.255674 3.991688 2.654424 8.138561 6.149710 7.200148 6.775353 6.327315 4.700735 7.633643 7.238120 5.079628 2.179614 2.971761 1.107664 3.393493 2.202713 2.835867 8.143073 7.044895 6.285119 7.758047 7.016878 6.942050 8.565362 6.935298 6.468167 7.954910 8.741380 3.082420 2.622844 2.664956 4.019675 1.773341 0.000000 6.019863 3.867886 4.249866 3.473367 9.130607 6.413978 7.139977 7.663429 5.760881 5.502405 8.210248 8.649515 4.394013 4.154028 2.153849 4.196039 1.108873 3.530556 2.166250 7.783543 6.541186 7.489726 8.289284 5.824566 6.474884 8.885376 7.844853 8.325640 9.571996 9.982366 4.205002 5.204564 2.588493 2.354510 5.256276 4.312948 0.000000 5.534780 2.573002 3.409961 2.765894 8.471108 5.620180 6.658635 6.645729 4.814555 4.826997 7.795848 7.779237 3.319343 3.027922 2.184444 3.410298 1.105938 2.844327 2.206754 7.230346 6.311931 6.288270 7.223660 5.112562 5.314060 8.608555 7.547403 7.525785 8.583820 9.373192 2.704204 4.087332 3.082922 2.628605 4.341136 3.947021 1.776424 0.000000 6.363780 4.457707 4.720980 3.684720 9.554360 6.987699 8.288928 7.572881 6.477116 5.965268 9.161655 8.532442 5.005894 2.767598 3.754366 2.171316 2.907097 1.109748 2.179386 8.964276 8.175886 6.882433 8.285693 7.116592 6.765526 10.128613 8.772700 8.070497 9.140753 10.352494 2.408896 3.653650 4.185948 4.706426 2.538646 3.101028 3.831327 2.710069 0.000000 6.814171 5.894357 5.635694 4.337598 10.320101 7.974299 9.164988 8.593511 7.713410 6.718638 9.850395 9.329562 6.253221 3.524877 4.213114 2.175511 3.538870 1.108566 2.169362 9.974994 8.974502 7.947878 9.436459 8.343896 8.145563 10.794768 9.280145 8.689116 9.971360 11.019635 3.681119 4.281451 4.173812 5.283464 2.399993 2.591078 4.324483 3.861497 1.776162 0.000000 6.155664 5.400971 4.989570 3.672906 9.768977 7.362828 8.233700 8.369985 7.109244 6.067589 8.973734 9.087323 5.675290 3.786555 2.762196 2.913328 2.172350 2.180043 1.110802 9.080238 7.768887 8.017860 9.212816 7.473755 7.809524 9.760516 8.357159 8.482599 9.937763 10.485233 4.205442 4.733472 2.405160 3.655406 3.824537 2.701944 2.528806 3.105489 3.090866 2.468155 0.000000 7.172288 5.147851 5.510624 4.371294 10.564320 7.893350 8.895469 8.860645 7.306270 6.810221 9.846277 9.808684 5.793427 4.244164 3.524393 3.542469 2.178049 2.168306 1.108394 9.598441 8.474459 8.412835 9.570264 7.635439 7.834972 10.660483 9.387667 9.342499 10.601064 11.375756 4.192713 5.308719 3.679191 4.298513 4.322909 3.853259 2.414821 2.592826 2.467160 2.477622 1.776465 0.000000 C14H23N3O2 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 0 242.1686999999999 AuxInfo=1/0/N:18,19,16,17,7,8,11,12,14,15,9,13,10,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,13.3,18.1,19.1/rA:42O1O1NNNCCCCC3CCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s6;s1s3s6;s5s7;s5s8;s2s3s9;s4;s4;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8921968 0.2002116 0.1884799 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= 12880 NPrTT= 64729 LenC2= 11545 LenP2D= 37198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.27D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 230 230 230 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -860.373526755995 -860.488066213181 -0.114539457186 -860.644244466510 -0.156178253329 -859.641043359838 1.003201106672 -860.772485043676 -1.131441683839 -860.833416158843 -0.060931115167 -860.845593221084 -0.012177062241 -860.846328386610 -0.000735165526 -860.846346900477 -0.000018513867 -860.846352561406 -0.000005660930 -860.846515414236 -0.000162852829 -860.846516174275 -0.000000760040 -860.846515989994 0.000000184282 -860.846516243657 -0.000000253664 -860.846516258521 -0.000000014864 -860.846516259015 -0.000000000494 -860.846516259084 -0.000000000069 -860.846516259111 -0.000000000027 -860.846516259086 0.000000000025 -860.846516259 19 8.565990028153e+02 -5.116183144949e+03 1.843655248994e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907419. IVT= 188950 IEndB= 188950 NGot= 939524096 MDV= 548272586 LenX= 548272586 LenY= 548216449 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730738. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 2.04D+02 7.33D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 6.25D+01 1.75D+00. 126 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.55D-01 2.61D-02. 126 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 9.12D-05 1.03D-03. 66 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 7.88D-09 5.59D-06. 5 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 6.53D-13 1.01D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 4.66D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 577 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.016 5.733 157.668 -2.565 -2.027 143.144 298.630 22.817 300.045 -11.315 -32.367 252.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3787.700S 2018-04-21T19:52:14.000+02:00 -18.75912 -18.75615 -14.07529 -14.02366 -13.97623 -10.01751 -10.01159 -9.93810 -9.92238 -9.92224 -9.92005 -9.91560 -9.91405 -9.90581 -9.90428 -9.89378 -9.88864 -9.88684 -9.88330 -0.98581 -0.96014 -0.91152 -0.82575 -0.80892 -0.74615 -0.71352 -0.69591 -0.68427 -0.66744 -0.61956 -0.60305 -0.59963 -0.56771 -0.55457 -0.54214 -0.50463 -0.50224 -0.47494 -0.45895 -0.44720 -0.44061 -0.42220 -0.41140 -0.40721 -0.39946 -0.39490 -0.38862 -0.37969 -0.37499 -0.36737 -0.36404 -0.36334 -0.36207 -0.35603 -0.34176 -0.33473 -0.33017 -0.32291 -0.31819 -0.31484 -0.30451 -0.29726 -0.28868 -0.27812 -0.27696 -0.27291 -0.27104 -0.24374 -0.23160 -0.21166 -0.17040 -0.16423 -0.06811 -0.02424 0.06418 0.06586 0.07596 0.07923 0.08924 0.09315 0.10448 0.11066 0.11319 0.11656 0.12206 0.12418 0.12624 0.12957 0.13233 0.13823 0.14178 0.14574 0.14989 0.15387 0.15739 0.16175 0.16474 0.17180 0.17361 0.17867 0.18102 0.19125 0.19777 0.20073 0.20835 0.21079 0.21218 0.21353 0.21449 0.22967 0.23475 0.24332 0.24629 0.25052 0.26320 0.26808 0.27995 0.28475 0.29309 0.29430 0.30036 0.30744 0.31714 0.32161 0.32587 0.33495 0.34048 0.35106 0.35495 0.36142 0.36523 0.37204 0.37736 0.38469 0.39021 0.39656 0.40222 0.40709 0.41501 0.42417 0.43009 0.45174 0.46418 0.46757 0.47281 0.47614 0.48315 0.48846 0.49546 0.50802 0.51889 0.53140 0.54097 0.55267 0.56442 0.57563 0.59370 0.60222 0.61529 0.63708 0.65832 0.66985 0.70744 0.74200 0.75364 0.77220 0.79180 0.79731 0.80938 0.81758 0.83560 0.85716 0.86971 0.88670 0.90294 0.91026 0.91654 0.93240 0.93748 0.95220 0.97076 0.97674 0.98429 1.00037 1.00270 1.01333 1.01920 1.03919 1.05703 1.07012 1.07932 1.08870 1.11539 1.12829 1.13322 1.14694 1.15066 1.16513 1.17214 1.17670 1.18703 1.20305 1.20563 1.23903 1.24942 1.26790 1.29574 1.36738 1.43451 1.44719 1.45655 1.47691 1.48305 1.51565 1.55741 1.70259 1.76263 22.37593 22.46081 22.47465 22.53840 22.56449 22.58727 22.58827 22.61723 22.64850 22.67244 22.67808 22.68102 22.69071 22.69947 31.47696 31.50764 31.53268 41.55052 41.57245 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 O O N N N 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 -0.193824 -0.210035 -0.234039 -0.025598 -0.282757 0.283811 -0.439902 -0.432339 -0.624576 0.146848 -0.447457 -0.443593 0.185163 -0.341395 -0.395466 -0.382874 -0.370923 -0.400494 -0.402202 0.220241 0.202241 0.202204 0.221393 0.265809 0.261127 0.209074 0.233952 0.227920 0.210333 0.265896 0.206438 0.219166 0.214650 0.213701 0.195776 0.214160 0.188698 0.249069 0.198707 0.198984 0.189077 0.203040 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 O O N N N C C C C C C C C C C C C C C -0.193824 -0.210035 -0.234039 -0.025598 -0.016861 0.283811 -0.017420 -0.008743 -0.097640 0.146848 -0.004431 -0.005340 0.185163 0.084208 0.032885 0.027062 0.066843 -0.002803 -0.010085 0.00000 -2.93227384e-01 -5.15551396e-02 -6.28047688e-02 2.12015778e+02 5.73288730e+00 1.57667715e+02 -2.56488959e+00 -2.02663348e+00 1.43143716e+02 -7.5180 -0.0008 -0.0003 0.0005 6.6984 12.2323 19.6720 27.5646 48.8434 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6369 26.8251 48.8272 67.7997 90.7481 122.4548 131.2547 168.9386 176.3917 200.5312 259.0279 267.7808 275.6875 289.5583 305.6193 319.5711 328.4049 362.4386 384.4721 405.2372 442.9717 458.3513 460.4698 478.4337 505.3286 557.8247 581.5825 585.4322 640.4219 651.3946 713.2448 724.1683 729.3943 798.2990 802.5884 808.0428 840.2231 845.8789 858.0719 875.6376 886.3125 944.2282 952.0625 961.3961 979.2300 982.6259 1000.3214 1005.1768 1033.5961 1062.6713 1064.5191 1076.6905 1085.8394 1101.3224 1116.4399 1137.3157 1143.1536 1146.9270 1152.9607 1164.1084 1178.1973 1187.7178 1189.0923 1204.6398 1233.3529 1241.4941 1249.1993 1268.0512 1281.3299 1285.4656 1287.4532 1311.3054 1319.2670 1320.3922 1332.3429 1337.6091 1345.0169 1346.5773 1352.5801 1356.8998 1364.3062 1378.3668 1396.4752 1439.5682 1443.6191 1448.8554 1454.9379 1455.3497 1458.4230 1461.7927 1466.4920 1473.3951 1475.7979 1483.5126 1490.5362 1626.8445 1687.2161 2914.8903 2916.1678 2925.7725 2955.3216 2957.5426 2964.6318 2977.3834 2980.3800 2980.4860 2983.9005 3009.6673 3012.3783 3018.2846 3026.8846 3029.1051 3033.2806 3042.1838 3043.1827 3046.1436 3051.0374 3054.6907 3070.3942 3450.8755 3.6764 4.7058 3.3983 3.9514 3.4863 5.7382 3.8080 2.6679 2.7400 3.6258 2.0679 3.9077 2.0800 3.8306 4.5736 2.2558 2.1922 2.1371 2.7720 4.1443 3.0042 3.3125 3.1331 1.5976 1.8125 2.6886 3.6812 5.2765 3.3051 3.4731 2.1158 6.2076 3.3967 3.1087 1.4276 1.6286 2.4898 2.0754 1.7828 2.1426 2.8060 1.9772 1.9899 2.2061 2.6113 1.6864 2.2192 2.8841 1.6093 1.8853 2.0981 3.0120 2.1928 2.5000 2.3675 1.6758 3.3403 2.0097 2.8219 3.2487 1.5004 1.5909 1.2449 1.2607 1.4954 1.4801 1.4721 1.2242 1.5331 1.5677 1.3748 1.6964 1.5907 1.6158 1.2188 1.3831 1.4358 1.4450 1.3591 1.4587 1.3193 1.3880 1.3873 1.0819 1.1194 1.2709 1.0847 1.0945 1.0833 1.0830 1.0894 1.0729 1.0836 1.1000 1.0811 11.3792 11.9346 1.0684 1.0689 1.0682 1.0618 1.0687 1.0625 1.0593 1.0644 1.0611 1.0639 1.0623 1.0935 1.0954 1.0988 1.0913 1.0928 1.1036 1.1009 1.1033 1.0943 1.0990 1.1001 1.0751 0.0008 0.0020 0.0048 0.0107 0.0169 0.0507 0.0387 0.0449 0.0502 0.0859 0.0817 0.1651 0.0931 0.1892 0.2517 0.1357 0.1393 0.1654 0.2414 0.4010 0.3473 0.4100 0.3914 0.2155 0.2727 0.4929 0.7336 1.0655 0.7987 0.8683 0.6342 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