Gaussian 09 GINC-KIMIK2069 CBGUSER 000206555 EM64L-G09RevD.01 14-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 234.18799999999987 0 1 AuxInfo=1/0/N:13,19,10,9,18,15,12,16,6,4,7,17,11,5,8,14,3,2,1/CRV:6.3,7.3,8.3,13.3,15.3,16.3/rA:46ONCCCCCC3CCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s3;s6;s2;s8;s8;s9;s1s11;s12;s14s15;s1;s17;s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s15;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9289.inp" -scrdir="/scratch/" chk=000206555.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 000206555 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 17 17 17 18 18 18 19 19 19 14 17 5 7 10 4 5 6 8 7 20 21 22 23 9 24 25 26 27 11 12 13 28 29 30 31 32 14 33 15 34 35 36 37 16 16 38 39 18 40 41 19 42 43 44 45 46 1.3748 1.4624 1.4978 1.5023 1.4928 1.5585 1.5605 1.5494 1.5218 1.5434 1.1004 1.1045 1.1047 1.1123 1.534 1.1071 1.1116 1.1114 1.1043 1.3976 1.4087 1.5268 1.1087 1.1093 1.1007 1.1015 1.1039 1.4086 1.0871 1.3947 1.0865 1.0955 1.0962 1.0959 1.4003 1.3987 1.0906 1.0823 1.5284 1.1023 1.1023 1.5234 1.1095 1.1095 1.0965 1.0973 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 7 4 4 4 5 5 6 3 3 3 7 7 20 2 2 2 3 3 22 3 3 3 9 9 24 2 2 2 4 4 26 3 3 11 6 6 6 13 13 28 2 2 2 30 30 31 8 8 14 8 8 15 9 9 9 35 35 36 1 1 11 12 12 16 14 14 15 1 1 1 18 18 40 17 17 17 19 19 42 18 18 18 44 44 45 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 7 10 10 5 6 8 6 8 8 7 20 21 20 21 21 3 22 23 22 23 23 9 24 25 24 25 25 4 26 27 26 27 27 11 12 12 13 28 29 28 29 29 30 31 32 31 32 32 14 33 33 15 34 34 35 36 37 36 37 37 11 16 16 16 38 38 15 39 39 18 40 41 40 41 41 19 42 43 42 43 43 44 45 46 45 46 46 118.24 104.9524 111.8509 111.9158 102.5474 109.9316 111.3548 110.7093 113.6148 108.5766 106.7892 111.7178 110.7645 111.4981 110.0536 106.0705 108.2869 112.0857 106.1023 112.3142 110.6278 107.2552 113.5567 109.3859 108.6461 109.3747 109.5929 106.0067 108.8017 106.2505 112.3391 110.6863 111.8528 106.7599 119.2354 121.5905 119.145 111.6096 109.939 109.8029 109.8272 109.7397 105.7555 109.1113 108.7035 114.5527 107.1042 108.7469 108.3677 119.3338 121.9154 118.75 120.5169 120.4077 119.0752 111.7872 111.5592 111.0838 107.4415 107.4387 107.2985 112.6157 125.3494 122.0348 121.2736 119.5734 119.1529 117.6871 122.1011 120.2118 102.697 108.6424 108.6414 112.8611 112.8555 110.6985 110.9986 109.5066 109.5015 110.7376 110.733 105.1989 111.9037 110.8642 111.8989 107.1473 107.6302 107.1409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 14 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 8 8 8 4 4 5 5 6 6 3 3 3 20 20 20 21 21 21 3 3 3 24 24 24 25 25 25 3 3 12 12 3 3 11 11 6 6 6 28 28 28 29 29 29 8 8 33 33 8 8 34 34 1 1 11 11 12 12 38 38 1 1 1 40 40 40 41 41 41 17 17 17 42 42 42 43 43 43 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 11 16 18 40 41 3 22 23 3 22 23 4 26 27 4 26 27 30 31 32 30 31 32 7 20 21 7 20 21 7 20 21 2 22 23 2 22 23 2 22 23 9 24 25 9 24 25 9 24 25 11 12 11 12 11 12 2 26 27 2 26 27 2 26 27 13 28 29 13 28 29 13 28 29 14 33 14 33 15 34 15 34 35 36 37 35 36 37 35 36 37 1 16 1 16 16 38 16 38 15 39 15 39 14 39 14 39 19 42 43 19 42 43 19 42 43 44 45 46 44 45 46 44 45 46 179.9909 -0.0914 -179.9665 60.2781 -60.2181 -29.5243 -153.9708 89.2645 92.0309 -32.4156 -149.1802 18.8366 -100.368 143.2399 -102.6761 138.1193 21.7272 -178.2375 65.2798 -56.0804 -60.7876 -177.2703 61.3695 -15.7256 -137.8804 104.1054 102.0537 -20.1011 -138.1153 -137.5731 100.2721 -17.7421 28.14 152.4503 -87.7415 -89.0862 35.2241 155.0323 148.4349 -87.2548 32.5533 -178.6999 58.8157 -56.4777 -66.1094 171.4061 56.1127 59.2606 -63.2239 -178.5173 -45.6827 136.2955 -160.8662 21.1119 75.4854 -102.5364 -1.3937 115.0001 -126.0837 120.8991 -122.707 -3.7909 -121.6818 -5.2879 113.6282 176.1925 54.0661 -61.8865 -61.3168 176.5567 60.6041 54.4964 -67.63 176.4174 -179.1 0.5692 -1.0293 178.64 179.0857 -0.7329 1.0621 -178.7564 -60.6023 59.7289 179.3978 61.5885 -178.0803 -58.4115 177.4403 -62.2285 57.4403 -179.7004 0.3788 0.6197 -179.301 -0.423 179.6585 179.3979 -0.5206 -179.6502 0.2585 0.2602 -179.8311 -0.2375 179.852 179.6813 -0.2291 179.9868 -57.4422 57.4251 -63.2311 59.3399 174.2072 63.2085 -174.2205 -59.3532 60.4517 -179.9895 -60.442 -61.4034 58.1554 177.7028 -177.7028 -58.144 61.4034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 276 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 46 46 46 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= 14196 NPrTT= 70605 LenC2= 12393 LenP2D= 39051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.80D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00236 0.00369 0.00387 0.00398 0.00455 0.00458 0.00578 0.00649 0.00872 0.00994 0.01620 0.02019 0.02025 0.02046 0.02068 0.02095 0.02107 0.02116 0.02133 0.02155 0.02482 0.03391 0.03608 0.03676 0.03737 0.04715 0.04810 0.04873 0.04949 0.05225 0.05341 0.05368 0.05496 0.05515 0.05545 0.05587 0.05593 0.05798 0.05839 0.06094 0.06503 0.06906 0.06948 0.07105 0.07454 0.07786 0.08215 0.08248 0.08748 0.09113 0.09661 0.09949 0.10995 0.12091 0.12157 0.12668 0.13505 0.13911 0.15412 0.15833 0.15924 0.15978 0.15997 0.15998 0.16000 0.16002 0.16011 0.16030 0.16036 0.16060 0.16162 0.16568 0.18895 0.21639 0.21789 0.22002 0.22382 0.22791 0.23275 0.23613 0.24286 0.24945 0.25408 0.25780 0.26448 0.27447 0.28273 0.29125 0.29412 0.29579 0.29887 0.30114 0.31331 0.31847 0.32200 0.32427 0.32510 0.32583 0.32651 0.32694 0.32766 0.32886 0.32934 0.33061 0.33202 0.33323 0.33425 0.33450 0.33533 0.33551 0.33689 0.33952 0.34030 0.34071 0.34093 0.34150 0.34167 0.34599 0.34798 0.35334 0.35448 0.35791 0.36261 0.38234 0.41244 0.42194 0.44656 0.44987 0.45940 0.48204 0.50409 RFO step: Lambda=-2.45286819D-08. 1 2 0.00086211 0.00000055 0.00000393 0.00000392 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 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 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 2.65735 2.78436 2.81248 2.79241 2.77145 2.97379 2.97636 2.97429 2.90856 2.90647 2.08813 2.08596 2.11300 2.08774 2.92015 2.09675 2.09847 2.08920 2.12024 2.67172 2.69022 2.91913 2.09561 2.09027 2.08841 2.08866 2.11950 2.67535 2.06818 2.66398 2.06865 2.09141 2.09111 2.08930 2.67616 2.67128 2.07144 2.06664 2.89261 2.09927 2.09920 2.91851 2.08999 2.08986 2.09071 2.08677 2.09076 2.05652 1.87204 2.00526 2.02773 1.79071 1.88512 1.96390 1.92614 1.99511 1.89862 1.81741 1.95819 1.92060 1.96560 1.90297 1.89760 1.85690 1.93927 1.90777 1.91548 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0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00001 0.00000 -0.00002 -0.00001 0.00013 0.00019 0.00007 0.00008 0.00007 0.00025 0.00010 0.00028 0.00001 -0.00014 0.00004 -0.00006 -0.00008 -0.00010 0.00019 0.00016 0.00015 0.00023 0.00018 0.00024 -0.00003 -0.00008 -0.00002 0.00030 0.00034 0.00036 0.00044 0.00049 0.00051 0.00027 0.00032 0.00033 -0.00033 -0.00013 -0.00033 -0.00042 -0.00022 -0.00042 -0.00043 -0.00024 -0.00044 -0.00005 -0.00006 -0.00006 0.00001 0.00000 0.00001 0.00012 0.00011 0.00012 -0.00013 -0.00025 -0.00009 -0.00021 -0.00022 -0.00034 -0.00014 -0.00013 -0.00015 -0.00012 -0.00011 -0.00012 -0.00019 -0.00018 -0.00019 0.00004 0.00010 0.00007 0.00005 0.00011 0.00008 0.00001 0.00007 0.00004 -0.00002 0.00010 0.00010 0.00022 -0.00003 -0.00002 -0.00014 -0.00013 -0.00048 -0.00049 -0.00048 -0.00053 -0.00054 -0.00053 -0.00051 -0.00052 -0.00051 0.00007 0.00001 -0.00004 -0.00010 0.00007 0.00002 0.00005 0.00001 -0.00015 -0.00005 -0.00009 0.00002 0.00005 -0.00006 0.00009 -0.00001 0.00025 0.00024 0.00023 0.00025 0.00025 0.00024 0.00025 0.00024 0.00023 0.00007 0.00008 0.00010 0.00010 0.00011 0.00012 0.00009 0.00010 0.00012 -0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00010 0.00006 -0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00006 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00032 0.00011 0.00001 -0.00003 0.00002 -0.00011 0.00021 -0.00003 -0.00004 0.00003 0.00003 -0.00001 -0.00011 0.00012 -0.00005 0.00016 0.00010 0.00000 0.00011 -0.00019 -0.00016 0.00003 -0.00004 0.00008 -0.00001 -0.00005 -0.00003 0.00018 -0.00003 0.00004 -0.00005 -0.00009 -0.00004 -0.00009 0.00007 0.00004 -0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00003 0.00003 0.00002 0.00001 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00005 0.00014 0.00013 0.00013 0.00013 -0.00169 -0.00197 -0.00183 -0.00132 -0.00159 -0.00145 0.00122 0.00119 0.00124 0.00077 0.00074 0.00079 -0.00006 -0.00008 -0.00007 0.00051 0.00049 0.00050 -0.00074 -0.00064 -0.00059 -0.00051 -0.00041 -0.00036 -0.00062 -0.00052 -0.00047 0.00146 0.00172 0.00147 0.00137 0.00163 0.00138 0.00128 0.00154 0.00129 -0.00019 -0.00017 -0.00016 -0.00012 -0.00010 -0.00009 -0.00004 -0.00002 -0.00001 0.00009 -0.00025 0.00023 -0.00011 0.00001 -0.00033 -0.00025 -0.00020 -0.00035 -0.00026 -0.00021 -0.00036 -0.00031 -0.00026 -0.00041 0.00016 0.00023 0.00018 0.00013 0.00020 0.00015 0.00007 0.00013 0.00009 -0.00018 -0.00001 0.00015 0.00032 0.00012 0.00012 -0.00021 -0.00021 -0.00035 -0.00036 -0.00035 -0.00040 -0.00041 -0.00040 -0.00038 -0.00040 -0.00038 0.00010 0.00001 -0.00006 -0.00015 0.00011 0.00003 0.00011 0.00003 -0.00021 -0.00007 -0.00012 0.00002 0.00006 -0.00008 0.00013 -0.00001 0.00021 0.00021 0.00020 0.00021 0.00020 0.00019 0.00023 0.00023 0.00022 0.00008 0.00009 0.00010 0.00010 0.00011 0.00012 0.00010 0.00011 0.00012 2.65733 2.78438 2.81250 2.79239 2.77144 2.97379 2.97626 2.97435 2.90852 2.90647 2.08811 2.08597 2.11298 2.08780 2.92014 2.09674 2.09845 2.08922 2.12021 2.67168 2.69020 2.91912 2.09559 2.09026 2.08841 2.08865 2.11947 2.67536 2.06818 2.66396 2.06863 2.09140 2.09110 2.08929 2.67615 2.67127 2.07144 2.06663 2.89261 2.09926 2.09919 2.91850 2.08999 2.08986 2.09070 2.08677 2.09075 2.05655 1.87236 2.00536 2.02773 1.79068 1.88514 1.96378 1.92635 1.99509 1.89858 1.81744 1.95822 1.92059 1.96549 1.90308 1.89755 1.85706 1.93937 1.90777 1.91558 1.96928 1.87577 2.03928 1.88301 1.88311 1.89050 1.89852 1.86191 1.77737 1.93160 1.96932 1.97015 1.93729 1.87904 2.09092 2.13060 2.05982 1.95293 1.92020 1.91205 1.90576 1.91271 1.85774 1.91750 1.91905 1.97762 1.88089 1.88528 1.88059 2.11676 2.11536 2.05104 2.10494 2.09870 2.07954 1.94139 1.93669 1.94322 1.87776 1.88159 1.88037 2.00955 2.17105 2.10258 2.11631 2.08740 2.07947 2.06585 2.12295 2.09439 1.87014 1.91506 1.91452 1.93530 1.93517 1.89366 1.94871 1.89903 1.89854 1.92510 1.92513 1.86513 1.94422 1.93292 1.94382 1.87918 1.88163 1.87926 3.12938 -0.01107 -3.12680 1.05390 -1.02479 0.42986 -1.65461 2.56126 2.71321 0.62875 -1.43857 -0.71041 -2.80906 1.36732 -2.98124 1.20329 -0.90351 3.08567 1.01838 -1.08712 -0.99185 -3.05914 1.11855 -0.44494 -2.57552 1.59252 1.59009 -0.54048 -2.65563 -2.59725 1.55535 -0.55979 0.02447 2.12437 -2.06747 -1.98082 0.11908 2.21043 2.15568 -2.02760 0.06375 -3.08277 1.06693 -0.93858 -1.13792 3.01178 1.00627 1.06407 -1.06942 -3.07493 -0.59616 2.61196 -2.62964 0.57847 1.49189 -1.58318 0.70801 2.77940 -1.39232 2.83378 -1.37802 0.73344 -1.34160 0.72979 2.84125 3.10124 0.97948 -1.05703 -1.05236 3.10907 1.07256 0.96502 -1.15674 3.08995 -3.09199 0.05678 -0.01425 3.13452 3.09163 -0.04588 0.01543 -3.12208 -1.06247 1.02734 3.12166 1.06758 -3.12579 -1.03147 3.09617 -1.09720 0.99712 -3.13564 0.00485 -0.00098 3.13952 -0.00733 3.13651 3.13023 -0.00912 -3.13913 0.00169 0.00366 -3.13870 -0.00240 3.13995 3.13695 -0.00388 -3.14147 -1.01264 1.01317 -1.05192 1.07691 3.10273 1.05288 -3.10147 -1.07565 1.05159 -3.14063 -1.04984 -1.06215 1.02881 3.11960 -3.11845 -1.02749 1.06330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000006 0.004706 0.000862 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.654333e-08 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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 17 17 17 18 18 18 19 19 19 14 17 5 7 10 4 5 6 8 7 20 21 22 23 9 24 25 26 27 11 12 13 28 29 30 31 32 14 33 15 34 35 36 37 16 16 38 39 18 40 41 19 42 43 44 45 46 1.4062 1.4734 1.4883 1.4777 1.4666 1.5737 1.575 1.5739 1.5391 1.538 1.105 1.1038 1.1182 1.1048 1.5453 1.1096 1.1105 1.1056 1.122 1.4138 1.4236 1.5447 1.1089 1.1061 1.1051 1.1053 1.1216 1.4157 1.0944 1.4097 1.0947 1.1067 1.1066 1.1056 1.4162 1.4136 1.0962 1.0936 1.5307 1.1109 1.1108 1.5444 1.106 1.1059 1.1064 1.1043 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 5 5 7 4 4 4 5 5 6 3 3 3 7 7 20 2 2 2 3 3 22 3 3 3 9 9 24 2 2 2 4 4 26 3 3 11 6 6 6 13 13 28 2 2 2 30 30 31 8 8 14 8 8 15 9 9 9 35 35 36 1 1 11 12 12 16 14 14 15 1 1 1 18 18 40 17 17 17 19 19 42 18 18 18 44 44 45 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 7 10 10 5 6 8 6 8 8 7 20 21 20 21 21 3 22 23 22 23 23 9 24 25 24 25 25 4 26 27 26 27 27 11 12 12 13 28 29 28 29 29 30 31 32 31 32 32 14 33 33 15 34 34 35 36 37 36 37 37 11 16 16 16 38 38 15 39 39 18 40 41 40 41 41 19 42 43 42 43 43 44 45 46 45 46 46 117.8302 107.26 114.8927 116.1801 102.6004 108.0093 112.5231 110.3599 114.3116 108.7829 104.1301 112.1961 110.0421 112.6206 109.032 108.7243 106.3925 111.1121 109.3072 109.7487 112.842 107.4827 116.8401 107.8903 107.8892 108.318 108.7798 106.6816 101.8257 110.6743 112.8316 112.8842 111.0035 107.6633 119.8062 122.0704 118.0166 111.8958 110.0197 109.5503 109.1946 109.59 106.4392 109.8627 109.9524 113.309 107.7676 108.0204 107.7514 121.2825 121.201 117.5153 120.6057 120.2467 119.1472 111.2337 110.9643 111.3368 107.5884 107.8079 107.7373 115.14 124.3903 120.4696 121.2551 119.5985 119.1462 118.3643 121.6344 120.0013 107.152 109.7246 109.695 110.8845 110.8762 108.4983 111.653 108.8072 108.7772 110.2993 110.3015 106.8646 111.3962 110.7466 111.3719 107.6692 107.8106 107.6742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 14 14 14 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 8 8 8 4 4 5 5 6 6 3 3 3 20 20 20 21 21 21 3 3 3 24 24 24 25 25 25 3 3 12 12 3 3 11 11 6 6 6 28 28 28 29 29 29 8 8 33 33 8 8 34 34 1 1 11 11 12 12 38 38 1 1 1 40 40 40 41 41 41 17 17 17 42 42 42 43 43 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 14 14 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 11 16 18 40 41 3 22 23 3 22 23 4 26 27 4 26 27 30 31 32 30 31 32 7 20 21 7 20 21 7 20 21 2 22 23 2 22 23 2 22 23 9 24 25 9 24 25 9 24 25 11 12 11 12 11 12 2 26 27 2 26 27 2 26 27 13 28 29 13 28 29 13 28 29 14 33 14 33 15 34 15 34 35 36 37 35 36 37 35 36 37 1 16 1 16 16 38 16 38 15 39 15 39 14 39 14 39 19 42 43 19 42 43 19 42 43 44 45 46 44 45 46 44 45 179.2976 -0.6422 -179.16 60.3766 -58.7233 24.7261 -94.6893 146.8541 155.5312 36.1158 -82.3408 -40.7731 -161.0155 78.2708 -170.8567 68.901 -51.8127 176.799 58.3533 -62.2835 -56.858 -175.3036 64.0596 -25.4511 -147.5299 91.2787 91.1349 -30.9439 -152.1354 -148.7762 89.145 -32.0465 1.3187 121.6188 -118.5413 -113.5706 6.7295 126.5694 123.4383 -116.2616 3.5783 -176.6188 61.1405 -53.7672 -65.1915 172.5678 57.66 60.9686 -61.2721 -176.1798 -34.1627 149.6687 -150.6809 33.1504 85.4782 -90.6905 40.5803 159.2594 -79.7538 162.3783 -78.9426 42.0442 -76.8505 41.8286 162.8154 177.6785 56.1067 -60.5736 -60.3034 178.1248 61.4445 55.288 -66.2838 177.0359 -177.148 3.2537 -0.8254 179.5762 177.1305 -2.6357 0.8963 -178.8699 -60.8553 58.883 178.8781 61.1904 -179.0712 -59.0762 177.4196 -62.8421 57.153 -179.6649 0.2774 -0.0523 179.8901 -0.4261 179.707 179.3427 -0.5242 -179.8468 0.1008 0.2164 -179.8359 -0.1409 179.9105 179.7266 -0.2219 -180.0052 -58.032 58.0393 -60.2824 61.6908 177.7621 60.3126 -177.7142 -61.6429 60.2471 -179.9503 -60.1574 -60.8626 58.9399 178.7328 -178.6797 -58.8771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:13,19,10,9,18,15,12,16,6,4,7,17,11,5,8,14,3,2,1/CRV:6.3,7.3,8.3,13.3,15.3,16.3/rA:46ONCCCCCC3CCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s3;s6;s2;s8;s8;s9;s1s11;s12;s14s15;s1;s17;s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s15;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.120192 0.000000 4.831614 2.478989 0.000000 5.043684 2.476636 1.558450 0.000000 6.139792 1.497776 1.560532 2.433253 0.000000 5.288500 3.271899 1.549397 2.544740 2.558505 0.000000 6.516911 1.502348 2.490056 1.543393 2.379401 3.408396 0.000000 3.614101 3.783645 1.521787 2.543977 2.579481 2.493744 3.718759 0.000000 5.744124 4.158903 2.579425 3.936890 3.132548 1.533969 4.687534 2.998744 0.000000 8.065627 1.492835 3.275360 3.388046 2.477153 3.390163 2.481894 4.733529 4.128741 0.000000 2.315930 4.852422 2.519211 2.967124 3.851302 3.166287 4.413430 1.397553 3.807122 5.773489 0.000000 4.142323 4.353214 2.558568 3.749397 2.933528 3.455829 4.640304 1.408706 3.404393 5.342453 2.419762 0.000000 6.697771 5.263429 3.927960 5.073287 4.480788 2.531609 5.766843 4.421874 1.526750 4.852736 5.000469 4.872305 0.000000 1.374779 6.100350 3.813942 4.317078 4.981768 4.422538 5.715004 2.422007 4.756215 7.086019 1.408599 2.773780 5.893200 0.000000 3.696792 5.709444 3.838051 4.879415 4.315378 4.629471 5.884887 2.434141 4.442505 6.735810 2.797725 1.394714 5.783803 2.395262 0.000000 2.465455 6.487196 4.357783 5.136857 5.197616 5.053081 6.367333 2.836210 5.051801 7.525012 2.457141 2.434532 6.265392 1.400307 1.398689 0.000000 1.462369 8.459032 6.185130 6.460861 7.405291 6.645124 7.901402 4.852295 6.929180 9.447065 3.674853 5.083593 7.838036 2.435381 4.276036 2.880597 0.000000 2.336036 9.372634 7.118445 7.159362 8.459831 7.462670 8.630411 5.949437 7.895520 10.303093 4.626230 6.407783 8.658465 3.646693 5.736101 4.357364 1.528404 0.000000 3.722238 10.808268 8.552516 8.642292 9.843836 8.905593 10.096405 7.305552 9.230530 11.770379 6.038156 7.598559 9.963328 4.918359 6.740900 5.343448 2.515013 1.523352 0.000000 5.085864 3.236568 2.215578 1.100393 3.314655 2.566937 2.199479 3.149582 4.085948 3.778213 3.224524 4.492903 4.959675 4.593874 5.545831 5.614831 6.542525 7.043222 8.559951 0.000000 4.482803 3.231018 2.206634 1.104513 3.064879 3.401430 2.184283 2.560861 4.688831 4.358060 2.674224 3.706052 5.911836 3.851348 4.619567 4.704760 5.838946 6.514929 7.962787 1.761735 0.000000 6.693208 2.169799 2.228187 3.389857 1.104730 2.667432 3.334443 3.091630 2.703263 2.582213 4.433062 3.147232 3.956586 5.473206 4.502591 5.531100 7.904302 9.025341 10.375807 4.126263 4.096570 0.000000 6.103024 2.098706 2.212549 2.919137 1.112266 3.488662 2.832335 2.672964 3.939881 3.344172 3.953454 2.652399 5.382188 4.881049 3.911752 4.893200 7.257760 8.403421 9.717013 3.955272 3.184772 1.785085 0.000000 4.741734 4.132442 2.182896 2.765154 3.511485 1.107098 3.918545 2.753570 2.169217 4.272701 2.904090 3.906977 2.784140 4.126260 4.875715 4.993388 6.116189 6.760987 8.221369 2.408845 3.467383 3.746841 4.348660 0.000000 6.274668 2.968319 2.176572 2.736021 2.749666 1.111556 3.168397 3.455094 2.175355 2.655260 4.146807 4.400717 2.735108 5.464411 5.652713 6.128054 7.667260 8.405483 9.875989 2.616755 3.778359 2.811314 3.826377 1.771976 0.000000 6.745584 2.103974 3.211247 2.197522 2.937231 4.373687 1.111385 4.153507 5.595171 3.297949 4.792757 4.933285 6.775332 5.963036 6.070655 6.541587 8.055417 8.791490 10.208869 2.958344 2.316712 3.963542 2.983621 4.855174 4.248608 0.000000 7.196325 2.176657 3.295500 2.206921 3.291678 3.845318 1.104343 4.615618 5.205935 2.545583 5.171861 5.640151 6.062288 6.521613 6.888831 7.294824 8.617604 9.210582 10.704024 2.358691 2.902307 4.104545 3.879618 4.227613 3.334812 1.778369 0.000000 6.445682 3.814991 2.788081 4.226007 2.743990 2.177649 4.674705 3.307013 1.108678 3.753430 4.398324 3.385306 2.169882 5.315153 4.519581 5.394501 7.593836 8.674073 9.983958 4.592897 4.994686 1.979415 3.487385 3.089559 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-0.00684 -0.03113 -0.03358 1.17429 0.81409 0.72230 0.66388 0.89327 0.88711 0.88897 0.15559 0.15299 0.18559 1.17435 0.81404 0.72700 0.68754 0.84662 0.90549 0.87504 0.15976 0.21278 0.13629 1.17432 0.81403 0.72455 0.64777 0.91782 0.85698 0.87977 0.20446 0.05143 0.16387 1.17435 0.81414 0.73181 0.63627 0.85692 0.91759 0.85135 0.11080 0.19880 0.13431 1.17439 0.81378 0.75543 0.41588 0.91392 0.75192 0.92503 -0.15527 0.21937 -0.26296 1.17426 0.81423 0.72304 0.61083 0.92155 0.86301 0.88359 0.18716 0.04951 0.13355 1.17430 0.81424 0.73576 0.69088 0.85671 0.88695 0.93247 0.14545 0.18066 0.23105 1.17427 0.81392 0.74379 0.56725 0.91251 0.80306 0.94306 0.11293 0.24643 0.25626 1.17430 0.81400 0.74615 0.55068 0.93540 0.79314 0.92057 0.10888 0.26075 0.11643 1.17422 0.81432 0.72515 0.68352 0.91778 0.88589 0.91626 0.22519 0.15587 0.21979 1.17441 0.81387 0.77728 0.29189 0.85054 0.80602 0.89918 -0.07814 0.19608 -0.07999 1.17438 0.81404 0.75166 0.53618 0.92427 0.75397 0.94256 -0.03786 0.24438 0.14155 1.17426 0.81410 0.74363 0.53736 0.94377 0.81755 0.90440 0.12720 0.28828 0.05949 1.17442 0.81412 0.75027 0.61481 0.70852 0.96380 0.91681 0.01359 0.19324 0.11805 1.17426 0.81423 0.72504 0.61212 0.86508 0.93397 0.87096 0.05904 0.20664 0.12714 1.17421 0.81438 0.72505 0.67382 0.87668 0.92400 0.92340 0.13811 0.21804 0.22587 0.51816 0.25936 0.51517 0.23917 0.51715 0.26968 0.51459 0.25032 0.51579 0.26826 0.51607 0.29262 0.51515 0.25535 0.51709 0.27913 0.51631 0.29725 0.51257 0.25786 0.51586 0.25491 0.51562 0.25741 0.51954 0.28505 0.51678 0.21519 0.52267 0.22822 0.51549 0.27391 0.51481 0.27078 0.51533 0.26453 0.51972 0.25819 0.52130 0.22385 0.51733 0.27760 0.51729 0.27703 0.51057 0.27114 0.51052 0.27074 0.51431 0.27309 0.51382 0.25854 0.51428 0.27287 -1.9866 1.1545 -0.1845 2.3051 -105.9406 -123.3612 -112.4116 5.0250 -4.8983 2.0485 7.9638 -9.4568 1.4929 5.0250 -4.8983 2.0485 -98.5497 40.2702 7.2861 -23.5411 36.2548 -8.1428 -2.7910 8.5449 -8.9359 10.0454 -7558.1918 -1416.3614 -1001.6483 195.0256 -67.5443 101.8769 -38.2392 -28.0670 -62.6675 -1631.7826 -1430.4994 -415.5566 19.6452 -19.1357 14.8308 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:13,19,10,9,18,15,12,16,6,4,7,17,11,5,8,14,3,2,1/CRV:6.3,7.3,8.3,13.3,15.3,16.3/rA:46ONCCCCCC3CCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s3;s6;s2;s8;s8;s9;s1s11;s12;s14s15;s1;s17;s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s15;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.867636 0.000000 4.932336 2.453327 0.000000 5.082176 2.341075 1.573660 0.000000 6.223571 1.488300 1.575021 2.457333 0.000000 5.509003 3.516531 1.573927 2.546601 2.585127 0.000000 6.587903 1.477681 2.454323 1.538039 2.388229 3.238261 0.000000 3.701914 3.622610 1.539146 2.588623 2.616434 2.531052 3.783883 0.000000 6.097142 4.472925 2.657324 3.983460 3.212961 1.545277 4.559121 3.119588 0.000000 8.318435 1.466588 3.770303 3.723430 2.490666 4.564044 2.499338 4.968883 5.301378 0.000000 2.381863 4.605725 2.555608 2.959601 3.871677 3.315484 4.425737 1.413811 4.064810 6.042301 0.000000 4.220456 4.284395 2.592763 3.872057 3.046315 3.401342 4.834352 1.423602 3.375451 5.430549 2.432355 0.000000 7.080830 5.694494 4.008631 5.095660 4.585308 2.560163 5.575198 4.538658 1.544735 6.376893 5.267854 4.840209 0.000000 1.406211 5.853665 3.868685 4.348362 5.043510 4.546819 5.795100 2.466141 5.001537 7.264430 1.415737 2.818096 6.145505 0.000000 3.753191 5.596034 3.884247 5.005598 4.432939 4.602050 6.104532 2.461191 4.452882 6.756415 2.805716 1.409718 5.777872 2.430183 0.000000 2.496511 6.286842 4.405913 5.220590 5.286031 5.094796 6.531333 2.868012 5.180291 7.587928 2.458278 2.460363 6.385781 1.416162 1.413579 0.000000 1.473421 8.192522 6.280919 6.521937 7.489383 6.841244 8.009956 4.929976 7.251534 9.622484 3.734424 5.142322 8.194798 2.466370 4.309053 2.897119 0.000000 2.417492 9.183832 7.323971 7.312855 8.625052 7.819054 8.809316 6.118179 8.373059 10.639453 4.788638 6.530282 9.199896 3.739829 5.803903 4.400689 1.530703 0.000000 3.809351 10.595377 8.739754 8.807234 9.987714 9.233106 10.297175 7.448276 9.665448 12.037749 6.185396 7.676992 10.468348 4.997614 6.756938 5.350456 2.544178 1.544410 0.000000 4.995270 3.328424 2.238576 1.104990 3.393182 2.607563 2.212222 3.112009 4.137997 4.608679 3.121478 4.500942 4.992217 4.490282 5.530712 5.549701 6.468356 7.089824 8.621488 0.000000 4.621958 2.708816 2.210315 1.103841 2.962882 3.465093 2.165937 2.656458 4.801911 4.121023 2.746387 3.885704 6.018758 3.985889 4.833346 4.896102 6.010766 6.764439 8.231633 1.795152 0.000000 7.002731 2.159660 2.218355 3.230008 1.118153 2.540212 2.957460 3.327349 2.787438 2.628261 4.635819 3.581731 3.987745 5.790689 4.979176 5.947551 8.255975 9.418564 10.773024 3.983814 3.938596 0.000000 6.201633 2.126706 2.247709 3.224690 1.104786 3.393272 3.285668 2.666478 3.726721 2.931297 3.981906 2.619282 5.199657 4.928262 3.902122 4.910587 7.334948 8.576179 9.847711 4.227312 3.424719 1.792496 0.000000 4.957823 4.318725 2.186617 2.755988 3.528827 1.109552 3.754769 2.751185 2.167194 5.474360 3.045546 3.797291 2.787326 4.217454 4.781405 4.976812 6.300906 7.138251 8.570523 2.403041 3.580085 3.630557 4.289153 0.000000 6.454499 3.359245 2.187266 2.693402 2.773824 1.110462 2.894303 3.481979 2.173904 4.174736 4.254274 4.373973 2.754648 5.559780 5.644369 6.166041 7.833037 8.732091 10.184014 2.673834 3.765849 2.508729 3.776177 1.780898 0.000000 7.032606 2.135264 3.435983 2.215917 3.347310 4.284889 1.105560 4.607564 5.651625 2.854380 5.061577 5.687483 6.635440 6.380930 6.879855 7.198933 8.440976 9.119653 10.607683 2.721320 2.441631 3.975777 4.101694 4.676600 3.914174 0.000000 7.230404 2.174631 2.874006 2.204867 2.834797 3.095649 1.121981 4.362898 4.366946 2.769974 5.039193 5.405865 5.117573 6.447740 6.730148 7.196545 8.679404 9.452852 10.962286 2.478877 3.092747 2.999621 3.881362 3.621609 2.391563 1.798290 0.000000 6.803886 4.180252 2.893446 4.299328 2.861836 2.188824 4.582918 3.471644 1.108948 4.773568 4.659270 3.451907 2.177701 5.590219 4.625753 5.591269 7.931727 9.140268 10.409047 4.680644 5.093469 2.165960 3.249930 3.091667 2.553268 5.685879 4.406972 0.000000 5.435316 5.004829 2.918310 4.345004 3.632993 2.180679 5.171521 2.791446 1.106126 5.961360 3.625302 2.768993 2.180713 4.302485 3.604353 4.308690 6.458767 7.656225 8.864491 4.521618 4.974297 3.429625 3.887949 2.504537 3.089790 6.235969 5.166721 1.774133 0.000000 8.841743 2.115087 4.538258 4.137072 3.434915 5.385230 2.748071 5.729534 6.274768 1.105139 6.659302 6.301443 7.308080 7.892394 7.585224 8.315117 10.160050 11.081760 12.494650 4.955871 4.400366 3.690809 3.859754 6.195404 4.922893 2.658298 3.056386 5.821700 6.944514 0.000000 8.626263 2.116314 4.233743 4.450766 2.744459 5.121466 3.436938 5.209808 5.627470 1.105271 6.383893 5.390822 6.789745 7.481717 6.647259 7.609332 9.841088 10.954966 12.286278 5.429529 4.721118 2.844340 2.772932 6.099985 4.883612 3.806914 3.805547 4.944121 6.177854 1.785620 0.000000 8.854630 2.170390 4.041997 4.124011 2.832957 4.449449 2.861826 5.386965 5.054626 1.121590 6.509978 5.852069 5.914373 7.783674 7.234897 8.113396 10.192105 11.211998 12.634846 4.849602 4.753792 2.528013 3.456925 5.403517 3.856596 3.357252 2.676829 4.472872 5.867113 1.801720 1.798750 0.000000 2.536836 4.684519 2.775456 2.627839 4.218428 3.400181 4.162905 2.190843 4.449052 6.144076 1.094431 3.439255 5.490941 2.152607 3.899415 3.430481 4.007750 4.749342 6.249660 2.466496 2.410501 4.990038 4.549311 2.905354 4.166628 4.668304 4.725686 5.144427 4.204131 6.635798 6.650871 6.585260 0.000000 5.315051 4.084111 2.815642 4.237149 2.725835 3.524816 4.893233 2.189740 3.228945 4.998787 3.431794 1.094680 4.708826 3.912533 2.165379 3.442025 6.211179 7.617273 8.735798 4.978588 4.390249 3.033803 2.117381 4.183035 4.358458 5.804108 5.383203 2.954943 2.780228 5.960956 4.808064 5.344035 4.359948 0.000000 7.871919 5.603939 4.309353 5.202852 4.695620 2.835293 5.406054 5.148388 2.202133 6.098894 5.933388 5.569410 1.106726 6.953721 6.640278 7.282203 9.068394 10.023572 11.348935 5.073767 6.224497 3.962181 5.448852 3.177713 2.572768 6.426131 4.754380 2.540978 3.108675 6.972504 6.596663 5.475894 6.035381 5.352297 0.000000 6.709763 6.238785 4.317159 5.226560 5.199955 2.815506 5.902560 4.708944 2.198603 7.066297 5.148346 5.173488 1.106566 5.956922 5.973728 6.345801 7.800199 8.675928 9.937263 4.907962 6.113977 4.773439 5.853352 2.586338 3.092373 6.905797 5.454530 3.105290 2.552217 7.931226 7.567880 6.663401 5.239195 5.262071 1.785907 0.000000 7.677982 6.488940 4.847039 6.068886 5.273945 3.526448 6.531916 5.201569 2.202588 7.080826 5.978201 5.230834 1.105608 6.696532 6.034500 6.734898 8.669242 9.740987 10.917573 6.038175 6.946114 4.589745 5.735262 3.794180 3.782524 7.613453 6.101683 2.528318 2.520893 8.069275 7.365673 6.588019 6.331184 4.983674 1.787634 1.786701 0.000000 4.655913 6.284906 4.762108 5.972912 5.070454 5.421601 6.957820 3.450504 5.034596 7.310492 3.901862 2.171486 6.308721 3.423603 1.096159 2.170050 4.969198 6.497567 7.272831 6.556358 5.814355 5.505117 4.384558 5.693166 6.438897 7.749769 7.569500 5.049437 4.143690 8.180049 7.053415 7.774768 4.995551 2.484318 7.195148 6.594967 6.394486 0.000000 2.793456 7.340640 5.499442 6.281787 6.345843 6.145119 7.603333 3.961522 6.138070 8.624173 3.458274 3.446450 7.267128 2.196847 2.177198 1.093619 2.597848 4.117268 4.782388 6.576985 5.898467 6.993521 5.903597 5.976197 7.228299 8.237077 8.284576 6.547375 5.195122 9.341129 8.593781 9.171819 4.339762 4.335013 8.214860 7.179496 7.526864 2.494308 0.000000 2.123647 8.614275 6.536424 6.993822 7.746656 6.913669 8.490030 5.138510 7.099803 10.021014 4.080330 5.166880 7.936899 2.761990 4.203999 2.850437 1.110886 2.188488 2.809541 6.927712 6.618805 8.400776 7.574024 6.367038 7.956385 9.033993 9.078956 7.799072 6.206336 10.651963 10.204260 10.511606 4.489715 6.186969 8.887542 7.517773 8.289648 4.731731 2.359868 0.000000 2.123245 8.238542 6.533819 6.795969 7.572398 7.293246 8.210464 5.117419 7.686008 9.626697 4.065343 5.148497 8.765364 2.749774 4.187208 2.835530 1.110849 2.188356 2.809642 6.904263 6.165341 8.401219 7.272108 6.892694 8.292068 8.597765 8.981478 8.242695 6.878289 10.141539 9.742691 10.286199 4.477180 6.171364 9.634830 8.486895 9.213467 4.717074 2.348630 1.803083 0.000000 2.628326 9.284015 7.296921 7.257065 8.708073 7.589094 8.775753 6.208134 8.152443 10.749634 4.845838 6.750987 8.820374 3.972273 6.152521 4.794970 2.158190 1.105977 2.189415 6.879693 6.838692 9.429185 8.785033 6.789439 8.461140 9.117738 9.307507 9.014325 7.481397 11.205715 11.151129 11.232177 4.659438 7.836141 9.623373 8.186919 9.380501 6.913267 4.643606 2.521112 3.091513 0.000000 2.627896 8.941687 7.294562 7.069565 8.555590 7.931398 8.509764 6.190754 8.660207 10.388485 4.833315 6.736751 9.561909 3.963631 6.140701 4.785727 2.157749 1.105908 2.189390 6.856683 6.407639 9.429421 8.529741 7.277680 8.773005 8.692458 9.214019 9.394970 8.039273 10.729010 10.736560 11.024625 4.647671 7.823601 10.307557 9.072299 10.194175 6.902764 4.637331 3.091289 2.520162 1.776482 0.000000 4.157814 10.994014 8.995760 9.227118 10.254475 9.358687 10.741084 7.658010 9.626631 12.429378 6.465457 7.765240 10.340684 5.213200 6.759277 5.390379 2.818676 2.203616 1.106358 9.033496 8.746810 10.959125 10.099297 8.687913 10.350548 11.147804 11.348891 10.384474 8.756479 12.966011 12.650609 12.966731 6.629638 8.791966 11.278093 9.786859 10.692083 7.179904 4.716853 2.629613 3.184510 2.556062 3.116119 0.000000 4.607536 11.339296 9.516526 9.453714 10.811360 9.976074 10.936171 8.303201 10.488963 12.791868 6.982253 8.640309 11.231091 5.893766 7.787226 6.374691 3.504386 2.193828 1.104272 9.182075 8.867657 11.610241 10.732321 9.247116 10.878886 11.179000 11.581576 11.277560 9.734812 13.193727 13.097436 13.387564 6.908592 9.714037 12.077035 10.634929 11.721133 8.345205 5.861959 3.820406 3.820008 2.532999 2.532599 1.784680 0.000000 4.156928 10.703946 8.993157 9.078868 10.123731 9.639493 10.522898 7.643095 10.062302 12.115668 6.455345 7.751937 10.983389 5.205824 6.747536 5.381208 2.817610 2.203329 1.106382 9.015390 8.411332 10.958584 9.875787 9.076460 10.608044 10.799959 11.271298 10.717921 9.239960 12.552982 12.283610 12.785513 6.620780 8.779849 11.870351 10.542779 11.416459 7.168765 4.709676 3.182900 2.628554 3.115976 2.556048 1.787992 1.784756 0.000000 0.6003636 0.1579844 0.1468721 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= 236 237 237 237 237 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14196 NPrTT= 70605 LenC2= 12252 LenP2D= 38423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.03D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 237 237 237 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -792.455051431197 -792.586605565477 -0.131554134281 -792.838612751142 -0.252007185665 -792.837333019021 0.001279732121 -792.856931734378 -0.019598715357 -792.857457554107 -0.000525819729 -792.857475744014 -0.000018189907 -792.857484109208 -0.000008365194 -792.857470527520 0.000013581687 -792.857472980920 -0.000002453400 -792.857472005663 0.000000975258 -792.857473444232 -0.000001438569 -792.857473462453 -0.000000018221 -792.857473462881 -0.000000000428 -792.857473463001 -0.000000000120 -792.857473463000 0.000000000001 -792.857473463 16 7.893433321153e+02 -4.777374886826e+03 1.727988341219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200178 IEndB= 200178 NGot= 402653184 MDV= 402529427 LenX= 402529427 LenY= 402469450 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. -7.81578532e-01 4.54226635e-01 -7.25813302e-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 43 44 45 46 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008000535 0.000599223 -0.007566570 0.005717739 0.017556969 -0.007667900 -0.000771506 -0.004563507 -0.000662979 -0.006858086 -0.003754936 -0.004161460 -0.001319098 -0.013622775 0.005404200 0.003869998 0.002762161 -0.002280250 0.004185429 -0.016174910 0.004758522 0.009078665 -0.000934367 -0.002945840 -0.002687376 0.001054863 0.002264848 0.004003241 -0.008638880 0.005359779 -0.000330662 0.000325749 0.007958028 0.004764720 -0.000376736 0.004384649 0.000477294 0.004307426 0.002785144 0.007673681 0.000420374 -0.009806200 -0.000489487 -0.000087100 0.011332937 -0.002832749 -0.000052811 0.001454369 0.006439412 0.000040850 -0.015418441 -0.001157039 -0.000000624 -0.000883743 -0.007594137 0.000515150 -0.004078091 0.000246856 0.003481602 -0.002162676 0.000022686 0.000268755 0.001277492 0.003450871 -0.003206630 -0.001543650 -0.002122750 0.003496850 -0.001468941 -0.001949194 0.000386383 0.000282339 -0.004446956 0.002297517 0.001013419 -0.002132144 0.001940777 -0.003179782 0.003902562 0.001412484 0.002174205 0.000256365 0.001656599 -0.000639704 0.001404033 -0.000331889 -0.001318319 0.001357637 -0.001088712 -0.001677694 0.001136454 0.001461545 0.001768497 0.001704872 0.003382073 -0.003704885 -0.000900198 -0.000484854 -0.004563075 0.003981942 -0.000332553 0.002705874 0.006647899 -0.000890276 -0.002952804 -0.004473147 0.001428188 -0.004785693 0.000346902 0.004995149 0.004558939 -0.000292026 0.000007429 0.003935711 -0.007134454 0.000267715 0.002855274 -0.004940449 0.002611070 0.003246386 -0.005102629 -0.002200347 0.003153421 0.000108175 -0.000338602 0.003749629 0.000179058 0.000174452 0.003851251 -0.000799099 0.005180770 0.003745054 -0.003226989 0.000306122 -0.003997675 -0.001395779 -0.005257737 0.003446405 0.017556969 0.004536661 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -792.873349444687 -792.873386177055 -0.000036732367 -792.873385847848 0.000000329207 -792.873484458336 -0.000098610488 -792.873486205243 -0.000001746907 -792.873485945159 0.000000260084 -792.873486287455 -0.000000342296 -792.873486293790 -0.000000006335 -792.873486294221 -0.000000000431 -792.873486294235 -0.000000000014 -792.873486294237 -0.000000000001 -792.873486294 11 7.886540594937e+02 -4.725676630972e+03 1.702583054823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200178 IEndB= 200178 NGot= 402653184 MDV= 402529427 LenX= 402529427 LenY= 402469450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.781510 -13.975926 -9.955166 -9.948546 -9.912138 -9.908800 -9.906223 -9.906091 -9.903430 -9.900585 -9.897607 -9.897331 -9.890603 -9.890021 -9.889660 -9.886408 -9.884341 -9.882407 -9.876581 -0.957397 -0.837418 -0.771500 -0.731086 -0.715140 -0.688177 -0.669068 -0.665492 -0.641103 -0.617582 -0.611692 -0.581539 -0.552144 -0.535785 -0.527638 -0.518262 -0.503661 -0.489448 -0.461611 -0.432137 -0.429604 -0.423277 -0.422284 -0.410630 -0.404291 -0.382419 -0.379399 -0.374009 -0.371261 -0.368668 -0.365213 -0.354523 -0.344375 -0.333488 -0.327318 -0.324083 -0.322695 -0.317172 -0.311674 -0.311430 -0.304740 -0.300127 -0.295198 -0.294065 -0.286490 -0.274557 -0.274230 -0.264581 -0.261577 -0.258231 -0.211365 -0.184793 -0.148935 -0.029977 -0.017637 0.055656 0.074636 0.080920 0.090171 0.092285 0.098268 0.102832 0.105892 0.112127 0.114552 0.118669 0.119629 0.124994 0.128635 0.141649 0.149669 0.152587 0.155232 0.156060 0.160794 0.163566 0.168989 0.172991 0.173604 0.175160 0.181208 0.183969 0.185098 0.188209 0.190189 0.200482 0.203664 0.211573 0.213034 0.219831 0.221079 0.222796 0.229501 0.236598 0.239740 0.245500 0.248682 0.253836 0.268685 0.272779 0.276343 0.278020 0.284281 0.285006 0.289132 0.297296 0.302808 0.310001 0.313710 0.318994 0.321910 0.330885 0.338686 0.339135 0.347089 0.349806 0.360955 0.364571 0.378994 0.379246 0.387213 0.393612 0.401683 0.404393 0.415054 0.420655 0.425928 0.427246 0.431070 0.443108 0.447747 0.451160 0.461075 0.471117 0.479611 0.496722 0.500823 0.502124 0.519269 0.536173 0.547540 0.554102 0.567612 0.581834 0.609082 0.615965 0.636100 0.655001 0.664684 0.666671 0.682588 0.709777 0.751179 0.770317 0.782452 0.816609 0.826624 0.837263 0.847225 0.866310 0.882724 0.887061 0.913577 0.925412 0.938087 0.952289 0.956672 0.962338 0.978508 0.980176 0.985356 1.005919 1.038005 1.039263 1.043061 1.050788 1.063836 1.074226 1.080526 1.086244 1.097288 1.102337 1.106717 1.111806 1.118746 1.134137 1.142764 1.158657 1.180336 1.192034 1.206939 1.212239 1.220550 1.255312 1.264372 1.280981 1.304910 1.312005 1.352713 1.368412 1.421473 1.447821 1.494894 1.552439 1.605832 1.811005 22.345881 22.496734 22.524497 22.544604 22.562345 22.588694 22.596045 22.605194 22.640132 22.647214 22.654568 22.674907 22.688028 22.705292 22.738833 22.760748 22.807865 31.553248 41.576143 29.116080 22.048853 15.956062 15.959018 15.958748 15.958071 15.954766 15.957479 15.957735 15.955435 15.957688 15.954471 15.957875 15.952704 15.954311 15.957139 15.956198 15.958242 15.957640 2.523697 1.667766 1.509895 1.448210 1.450607 1.388860 1.547359 1.614378 1.523962 1.500244 1.519100 1.460558 1.419893 1.506774 1.396397 1.351599 1.453768 1.398030 1.207717 0.962130 1.446609 1.169535 1.048184 1.348626 1.001502 1.117712 1.117495 1.173853 1.112743 1.123680 1.083022 1.112596 1.095578 1.281486 1.297111 1.167566 1.268895 1.303725 1.218211 1.259569 1.330618 1.377732 1.272500 1.094034 1.295611 1.734006 1.317736 1.498140 1.435889 1.399868 1.220192 1.672594 1.650950 1.402459 1.603332 1.912716 1.119045 1.142144 1.117088 1.122113 1.424586 1.195236 1.229638 1.282513 1.242352 1.080256 1.364206 1.102255 1.209978 1.213111 1.220779 1.246337 1.357052 1.323474 1.171375 1.156305 1.284968 1.241758 0.883516 1.192940 1.146546 1.255827 1.301464 1.274929 1.360111 1.397769 1.230288 1.409266 1.243442 1.409197 1.526471 1.404972 1.263128 1.381594 1.559082 1.357041 1.369502 1.351454 1.291808 1.050538 1.370737 1.547152 1.480951 1.557994 1.556034 1.463172 1.374390 1.334679 1.405434 1.517440 1.481846 1.399872 1.675252 1.529518 1.532036 1.499196 1.511126 1.612632 2.198989 1.903647 1.922474 1.683466 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2017-11-14T17:37:42.000+01:00 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.262673 -0.051264 0.216075 -0.538091 -0.538901 -0.434995 -0.426347 0.448508 -0.360726 -0.648461 -0.573485 -0.420292 -0.717994 0.348870 -0.245128 -0.410053 -0.267625 -0.388473 -0.693558 0.222476 0.245660 0.213171 0.235087 0.215946 0.191306 0.229507 0.203772 0.186438 0.229567 0.229230 0.226969 0.195403 0.268031 0.249108 0.210602 0.214405 0.220139 0.222087 0.254854 0.205077 0.205677 0.218287 0.218737 0.212595 0.227638 0.212847 0.00000 -9.90880 -9.90622 -9.90609 -9.90343 -9.90059 -9.89761 -9.89733 -9.89060 -9.89002 -9.88966 -9.88641 -9.88434 -9.88241 -9.87658 -0.95740 -0.83742 -0.77150 -0.73109 -0.71514 -0.68818 -0.66907 -0.66549 -0.64110 -0.61758 -0.61169 -0.58154 -0.55214 -0.53578 -0.52764 -0.51826 -0.50366 -0.48945 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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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13233 0.85935 0.94373 0.91108 0.96101 1.30987 1.15858 0.15392 0.46789 0.37952 1.15938 0.83090 0.83304 0.72124 0.99575 1.11931 0.90212 0.13592 0.28315 0.06814 1.17438 0.81382 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9.987976,-8.7209945,-1.2669815,0.3940149,-1.9996249,0.907546 C01 [X(C17H27N1O1)] -0.3420371 0.3320798 0.1520748 @ 0.000013516 -0.000006183 0.000001627 0.000007814 0.000012366 0.000010118 0.000032063 0.000007900 0.000033799 -0.000013078 -0.000001534 -0.000012031 -0.000020705 -0.000019071 -0.000058332 -0.000016839 0.000015094 -0.000010489 0.000001377 -0.000013727 0.000018812 -0.000008149 0.000020676 0.000018724 -0.000009080 -0.000004013 0.000001110 0.000008227 -0.000000064 0.000001318 0.000016214 0.000002213 -0.000004189 -0.000006038 -0.000007633 -0.000000478 0.000001774 0.000001649 -0.000000853 -0.000007671 0.000003277 0.000002872 0.000003581 0.000004068 -0.000009685 -0.000000425 0.000003131 -0.000001119 -0.000011052 0.000001974 0.000005536 0.000003096 -0.000003669 -0.000001571 0.000001257 -0.000002352 -0.000003055 0.000002634 -0.000004087 0.000003537 -0.000003999 0.000002441 -0.000000308 0.000003442 -0.000004327 0.000014256 0.000000809 0.000004091 0.000014103 0.000004146 -0.000003856 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AuxInfo=1/0/N:13,19,10,9,18,15,12,16,6,4,7,17,11,5,8,14,3,2,1/CRV:6.3,7.3,8.3,13.3,15.3,16.3/rA:46ONCCCCCC3CCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s3;s6;s2;s8;s8;s9;s1s11;s12;s14s15;s1;s17;s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s15;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000206555 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:13,19,10,9,18,15,12,16,6,4,7,17,11,5,8,14,3,2,1/CRV:6.3,7.3,8.3,13.3,15.3,16.3/rA:46ONCCCCCC3CCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s3;s6;s2;s8;s8;s9;s1s11;s12;s14s15;s1;s17;s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s15;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10647.inp" -scrdir="/scratch/" chk=000206555-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 000206555 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000297 0.000059 0.094017 0.025457 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.293829e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1441.5659961944 244 564 244 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:13,19,10,9,18,15,12,16,6,4,7,17,11,5,8,14,3,2,1/CRV:6.3,7.3,8.3,13.3,15.3,16.3/rA:46ONCCCCCC3CCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s3;s6;s2;s8;s8;s9;s1s11;s12;s14s15;s1;s17;s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s15;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.867636 0.000000 4.932336 2.453327 0.000000 5.082175 2.341076 1.573660 0.000000 6.223571 1.488301 1.575021 2.457334 0.000000 5.509002 3.516531 1.573927 2.546602 2.585127 0.000000 6.587903 1.477682 2.454324 1.538039 2.388230 3.238262 0.000000 3.701913 3.622610 1.539146 2.588623 2.616435 2.531052 3.783883 0.000000 6.097142 4.472925 2.657324 3.983460 3.212960 1.545277 4.559122 3.119588 0.000000 8.318435 1.466588 3.770304 3.723431 2.490666 4.564044 2.499338 4.968884 5.301378 0.000000 2.381863 4.605725 2.555608 2.959601 3.871678 3.315484 4.425738 1.413811 4.064810 6.042302 0.000000 4.220455 4.284394 2.592762 3.872057 3.046314 3.401341 4.834352 1.423601 3.375452 5.430548 2.432355 0.000000 7.080830 5.694495 4.008631 5.095660 4.585308 2.560163 5.575199 4.538658 1.544735 6.376893 5.267854 4.840209 0.000000 1.406211 5.853665 3.868685 4.348362 5.043510 4.546819 5.795101 2.466141 5.001537 7.264431 1.415736 2.818096 6.145505 0.000000 3.753191 5.596033 3.884247 5.005598 4.432939 4.602050 6.104533 2.461191 4.452882 6.756415 2.805716 1.409718 5.777872 2.430183 0.000000 2.496510 6.286842 4.405913 5.220590 5.286032 5.094796 6.531334 2.868012 5.180292 7.587928 2.458278 2.460364 6.385781 1.416162 1.413580 0.000000 1.473421 8.192522 6.280919 6.521937 7.489384 6.841243 8.009956 4.929976 7.251534 9.622484 3.734424 5.142322 8.194799 2.466370 4.309053 2.897119 0.000000 2.417492 9.183831 7.323970 7.312854 8.625052 7.819054 8.809316 6.118178 8.373058 10.639453 4.788638 6.530282 9.199896 3.739829 5.803903 4.400688 1.530702 0.000000 3.809351 10.595377 8.739753 8.807233 9.987714 9.233106 10.297175 7.448275 9.665448 12.037750 6.185396 7.676992 10.468348 4.997614 6.756938 5.350456 2.544177 1.544410 0.000000 4.995270 3.328424 2.238576 1.104990 3.393182 2.607564 2.212222 3.112009 4.137996 4.608679 3.121478 4.500941 4.992217 4.490281 5.530712 5.549701 6.468356 7.089823 8.621487 0.000000 4.621957 2.708816 2.210315 1.103841 2.962883 3.465093 2.165937 2.656458 4.801911 4.121023 2.746387 3.885703 6.018759 3.985889 4.833346 4.896102 6.010766 6.764438 8.231633 1.795152 0.000000 7.002731 2.159660 2.218355 3.230008 1.118152 2.540212 2.957460 3.327349 2.787438 2.628261 4.635819 3.581731 3.987746 5.790689 4.979176 5.947551 8.255975 9.418563 10.773024 3.983814 3.938597 0.000000 6.201633 2.126706 2.247709 3.224691 1.104786 3.393272 3.285668 2.666478 3.726721 2.931297 3.981906 2.619281 5.199657 4.928262 3.902121 4.910588 7.334949 8.576179 9.847711 4.227312 3.424720 1.792496 0.000000 4.957823 4.318725 2.186617 2.755987 3.528827 1.109552 3.754769 2.751185 2.167194 5.474360 3.045546 3.797291 2.787326 4.217454 4.781405 4.976813 6.300906 7.138251 8.570523 2.403040 3.580084 3.630557 4.289153 0.000000 6.454499 3.359246 2.187267 2.693402 2.773825 1.110463 2.894304 3.481980 2.173904 4.174737 4.254275 4.373973 2.754648 5.559780 5.644369 6.166041 7.833038 8.732091 10.184014 2.673834 3.765850 2.508729 3.776177 1.780897 0.000000 7.032606 2.135264 3.435984 2.215917 3.347311 4.284890 1.105560 4.607565 5.651625 2.854380 5.061578 5.687483 6.635441 6.380930 6.879856 7.198933 8.440977 9.119653 10.607683 2.721321 2.441631 3.975777 4.101694 4.676599 3.914175 0.000000 7.230403 2.174631 2.874006 2.204867 2.834797 3.095650 1.121981 4.362898 4.366946 2.769974 5.039193 5.405865 5.117574 6.447740 6.730148 7.196545 8.679404 9.452852 10.962286 2.478877 3.092747 2.999621 3.881362 3.621609 2.391563 1.798290 0.000000 6.803886 4.180252 2.893446 4.299329 2.861835 2.188824 4.582919 3.471644 1.108948 4.773568 4.659270 3.451906 2.177702 5.590219 4.625753 5.591269 7.931727 9.140267 10.409046 4.680644 5.093469 2.165960 3.249929 3.091668 2.553269 5.685879 4.406972 0.000000 5.435315 5.004830 2.918310 4.345004 3.632993 2.180678 5.171522 2.791447 1.106126 5.961360 3.625303 2.768993 2.180713 4.302485 3.604353 4.308691 6.458767 7.656225 8.864491 4.521618 4.974297 3.429625 3.887949 2.504538 3.089791 6.235970 5.166722 1.774134 0.000000 8.841743 2.115087 4.538258 4.137072 3.434915 5.385230 2.748070 5.729534 6.274768 1.105139 6.659302 6.301442 7.308080 7.892394 7.585223 8.315118 10.160050 11.081760 12.494650 4.955871 4.400366 3.690808 3.859754 6.195403 4.922894 2.658298 3.056386 5.821700 6.944515 0.000000 8.626262 2.116313 4.233742 4.450766 2.744458 5.121465 3.436938 5.209808 5.627470 1.105270 6.383893 5.390821 6.789745 7.481717 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10.204259 10.511607 4.489715 6.186970 8.887542 7.517773 8.289648 4.731732 2.359868 0.000000 2.123245 8.238542 6.533819 6.795968 7.572398 7.293245 8.210464 5.117419 7.686007 9.626697 4.065343 5.148497 8.765363 2.749774 4.187208 2.835529 1.110850 2.188356 2.809642 6.904262 6.165341 8.401218 7.272108 6.892694 8.292068 8.597765 8.981478 8.242694 6.878289 10.141539 9.742690 10.286199 4.477179 6.171364 9.634829 8.486895 9.213467 4.717074 2.348629 1.803083 0.000000 2.628326 9.284015 7.296921 7.257064 8.708073 7.589094 8.775753 6.208133 8.152442 10.749634 4.845838 6.750987 8.820374 3.972273 6.152522 4.794970 2.158190 1.105978 2.189415 6.879693 6.838691 9.429185 8.785033 6.789439 8.461140 9.117738 9.307507 9.014325 7.481397 11.205715 11.151129 11.232177 4.659437 7.836142 9.623373 8.186920 9.380502 6.913267 4.643606 2.521113 3.091513 0.000000 2.627896 8.941687 7.294562 7.069565 8.555591 7.931398 8.509764 6.190754 8.660207 10.388485 4.833315 6.736751 9.561910 3.963630 6.140701 4.785726 2.157749 1.105908 2.189390 6.856683 6.407639 9.429421 8.529741 7.277681 8.773005 8.692458 9.214019 9.394970 8.039273 10.729010 10.736560 11.024625 4.647671 7.823601 10.307557 9.072299 10.194176 6.902765 4.637331 3.091289 2.520163 1.776483 0.000000 4.157815 10.994014 8.995760 9.227118 10.254475 9.358687 10.741084 7.658010 9.626631 12.429378 6.465458 7.765241 10.340684 5.213200 6.759278 5.390379 2.818676 2.203617 1.106358 9.033495 8.746810 10.959125 10.099298 8.687913 10.350549 11.147805 11.348891 10.384474 8.756479 12.966011 12.650609 12.966731 6.629638 8.791967 11.278093 9.786859 10.692083 7.179904 4.716853 2.629613 3.184511 2.556063 3.116119 0.000000 4.607536 11.339296 9.516526 9.453714 10.811360 9.976074 10.936171 8.303201 10.488963 12.791869 6.982253 8.640309 11.231091 5.893766 7.787227 6.374691 3.504386 2.193829 1.104272 9.182075 8.867657 11.610241 10.732321 9.247116 10.878886 11.179000 11.581576 11.277560 9.734812 13.193727 13.097435 13.387564 6.908592 9.714037 12.077034 10.634930 11.721133 8.345205 5.861958 3.820405 3.820008 2.532999 2.532599 1.784680 0.000000 4.156928 10.703946 8.993157 9.078868 10.123731 9.639493 10.522898 7.643094 10.062302 12.115669 6.455345 7.751937 10.983389 5.205824 6.747536 5.381207 2.817610 2.203329 1.106383 9.015389 8.411332 10.958584 9.875787 9.076460 10.608044 10.799959 11.271298 10.717921 9.239960 12.552981 12.283610 12.785513 6.620779 8.779849 11.870350 10.542780 11.416459 7.168765 4.709675 3.182900 2.628554 3.115977 2.556048 1.787993 1.784757 0.000000 C17H27NO 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 0 234.18799999999987 AuxInfo=1/0/N:13,19,10,9,18,15,12,16,6,4,7,17,11,5,8,14,3,2,1/CRV:6.3,7.3,8.3,13.3,15.3,16.3/rA:46ONCCCCCC3CCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s3;s6;s2;s8;s8;s9;s1s11;s12;s14s15;s1;s17;s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s15;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6003635 0.1579844 0.1468721 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= 14196 NPrTT= 70605 LenC2= 12252 LenP2D= 38423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.03D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 236 237 237 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -792.486514597821 -792.609895345414 -0.123380747593 -792.852869958941 -0.242974613527 -792.852711064951 0.000158893990 -792.872346775367 -0.019635710416 -792.873096550791 -0.000749775424 -792.873119297836 -0.000022747045 -792.873127187617 -0.000007889781 -792.873455964223 -0.000328776606 -792.873457902035 -0.000001937812 -792.873457161477 0.000000740557 -792.873458319541 -0.000001158064 -792.873458339427 -0.000000019886 -792.873458339864 -0.000000000437 -792.873458339941 -0.000000000077 -792.873458339927 0.000000000015 -792.873458340 16 7.886541551398e+02 -4.725676881584e+03 1.702583271910e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200590 IEndB= 200590 NGot= 402653184 MDV= 402529015 LenX= 402529015 LenY= 402469038 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652476 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= 750000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 3.12D+02 8.13D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 7.70D+01 1.69D+00. 138 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 2.26D-01 5.12D-02. 138 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 6.52D-05 6.45D-04. 62 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 5.13D-09 9.28D-06. 4 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 2.14D-13 5.26D-08. 1 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 3.81D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 619 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.757 -1.792 159.934 0.162 13.765 172.971 376.657 2.186 248.701 6.099 43.620 328.141 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5345.600S 2017-11-14T18:00:17.000+01:00 -18.78151 -13.97591 -9.95516 -9.94855 -9.91214 -9.90880 -9.90623 -9.90608 -9.90343 -9.90058 -9.89761 -9.89733 -9.89061 -9.89002 -9.88966 -9.88640 -9.88434 -9.88240 -9.87658 -0.95740 -0.83741 -0.77150 -0.73108 -0.71514 -0.68817 -0.66907 -0.66549 -0.64110 -0.61758 -0.61169 -0.58154 -0.55215 -0.53579 -0.52764 -0.51826 -0.50366 -0.48944 -0.46160 -0.43213 -0.42960 -0.42327 -0.42228 -0.41063 -0.40429 -0.38242 -0.37940 -0.37401 -0.37126 -0.36867 -0.36521 -0.35452 -0.34437 -0.33349 -0.32732 -0.32408 -0.32269 -0.31717 -0.31167 -0.31143 -0.30474 -0.30012 -0.29520 -0.29407 -0.28649 -0.27456 -0.27423 -0.26458 -0.26158 -0.25823 -0.21137 -0.18479 -0.14893 -0.02998 -0.01764 0.05566 0.07464 0.08092 0.09018 0.09229 0.09827 0.10283 0.10589 0.11211 0.11456 0.11867 0.11963 0.12500 0.12864 0.14165 0.14967 0.15259 0.15523 0.15606 0.16080 0.16357 0.16899 0.17299 0.17360 0.17516 0.18120 0.18397 0.18510 0.18821 0.19019 0.20048 0.20366 0.21158 0.21303 0.21983 0.22108 0.22279 0.22950 0.23661 0.23974 0.24550 0.24868 0.25384 0.26869 0.27280 0.27636 0.27803 0.28430 0.28500 0.28913 0.29730 0.30281 0.31001 0.31371 0.31899 0.32190 0.33089 0.33870 0.33914 0.34709 0.34982 0.36098 0.36458 0.37900 0.37923 0.38720 0.39361 0.40168 0.40440 0.41508 0.42066 0.42594 0.42723 0.43107 0.44311 0.44775 0.45118 0.46107 0.47111 0.47961 0.49672 0.50083 0.50216 0.51927 0.53619 0.54755 0.55411 0.56761 0.58184 0.60909 0.61596 0.63610 0.65500 0.66469 0.66665 0.68261 0.70978 0.75121 0.77032 0.78245 0.81658 0.82662 0.83727 0.84723 0.86632 0.88273 0.88706 0.91358 0.92542 0.93809 0.95229 0.95668 0.96234 0.97851 0.98018 0.98536 1.00594 1.03800 1.03925 1.04306 1.05078 1.06384 1.07422 1.08053 1.08625 1.09728 1.10233 1.10674 1.11181 1.11877 1.13414 1.14276 1.15866 1.18034 1.19204 1.20695 1.21223 1.22055 1.25530 1.26437 1.28098 1.30491 1.31202 1.35272 1.36839 1.42148 1.44783 1.49489 1.55245 1.60584 1.81102 22.34588 22.49674 22.52450 22.54460 22.56235 22.58869 22.59604 22.60519 22.64014 22.64722 22.65457 22.67491 22.68803 22.70530 22.73883 22.76075 22.80786 31.55326 41.57614 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.277299 -0.048807 0.246245 -0.503856 -0.497002 -0.453040 -0.423731 0.448680 -0.366393 -0.635811 -0.562969 -0.423116 -0.700132 0.349781 -0.247223 -0.391428 -0.250173 -0.395240 -0.678986 0.205405 0.241336 0.182800 0.237569 0.204875 0.199354 0.232695 0.173901 0.191813 0.230398 0.225654 0.225820 0.183493 0.262516 0.231371 0.206897 0.211039 0.216831 0.218700 0.248669 0.198402 0.199515 0.217447 0.218238 0.209453 0.226458 0.209848 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 N C C C C C C C C C C C C C C C C C -0.277299 -0.048807 0.246245 -0.057114 -0.076633 -0.048811 -0.017135 0.448680 0.055818 -0.000844 -0.300452 -0.191745 -0.065365 0.349781 -0.028523 -0.142759 0.147745 0.040446 -0.033228 0.00000 -3.43138127e-01 3.61196225e-01 4.73707211e-02 2.54756569e+02 -1.79198619e+00 1.59934141e+02 1.61695908e-01 1.37645482e+01 1.72970626e+02 -9.3941 -5.4811 -0.0004 0.0001 0.0006 4.5283 18.5847 35.1552 43.4981 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0171 34.1473 43.4433 66.6339 67.3821 86.8065 94.0228 124.1656 132.0877 140.3485 152.9817 203.2996 214.7453 219.9586 232.7221 242.1760 242.7741 277.4790 281.6201 291.2106 308.2158 319.4894 333.9279 356.2320 446.1238 454.1612 498.7380 508.3073 565.4918 593.4247 625.1582 642.8859 706.9410 716.8377 747.6740 767.6427 784.7049 804.9720 820.9039 863.0907 871.0171 879.1196 887.0257 898.2183 898.4383 905.2389 927.3468 962.7501 966.9741 976.5341 985.3577 1005.7730 1012.9055 1044.2686 1046.6198 1054.1026 1064.7003 1096.4676 1104.3872 1110.0688 1114.3413 1135.2105 1140.1228 1142.5463 1148.4060 1177.2923 1182.7451 1200.8504 1209.2862 1230.3722 1230.8499 1238.6755 1245.1917 1264.6741 1285.9167 1289.0010 1291.5678 1302.6433 1310.3222 1319.4914 1335.8997 1352.1584 1357.4027 1375.2021 1387.9986 1391.2847 1395.3101 1431.6690 1432.1530 1452.8376 1462.1510 1465.2846 1472.5297 1474.7261 1475.4490 1476.8167 1477.9524 1480.7132 1481.1604 1485.6268 1488.1129 1490.9667 1498.2474 1582.2838 1616.9551 2827.3256 2840.3976 2871.8628 2941.0484 2951.7512 2970.9144 2976.2357 2977.7052 2998.0611 3003.7245 3006.1096 3007.5956 3013.3897 3017.7299 3026.7390 3036.4279 3051.4381 3069.2642 3070.4538 3070.7757 3077.4477 3080.0639 3082.8289 3126.1931 3151.9924 3157.6065 3168.3727 3.5955 3.2650 3.0042 2.6379 3.5414 2.0378 1.9669 2.4892 2.2777 3.1689 2.8012 2.5148 2.7447 1.2597 1.2194 2.2978 1.4005 2.8408 3.2761 2.6571 2.3311 3.5871 3.1015 2.7268 3.0287 3.2360 3.1877 3.5853 3.5926 6.1037 4.5721 3.6036 2.0489 2.9634 1.1795 1.1227 1.5087 2.9460 3.9510 1.5068 1.5059 1.8677 1.8881 1.5816 1.1655 1.7325 2.2367 1.3285 1.9849 2.3611 4.5269 3.0466 1.7379 2.1182 2.0099 2.7441 2.3508 1.6979 1.5536 1.5411 1.9672 2.2019 2.5351 1.4506 1.5559 2.0052 1.2157 1.7947 2.2008 1.2623 1.8209 1.5859 1.8431 1.6103 1.1035 1.2724 1.3565 1.2464 1.3561 1.4643 1.4611 1.4823 1.4575 2.0665 2.4727 1.2124 1.3010 1.3736 2.1589 1.0981 1.0895 1.0559 1.1736 1.2515 1.4040 1.0574 1.0515 1.0425 1.1144 1.0870 1.0861 1.0965 1.1007 5.9127 6.6170 1.0684 1.0611 1.0709 1.0549 1.0595 1.0358 1.0629 1.0362 1.1062 1.0602 1.0848 1.0747 1.0710 1.0873 1.0864 1.1001 1.1014 1.1010 1.0992 1.1009 1.1045 1.1029 1.0988 1.0863 1.0920 1.0906 1.0963 0.0007 0.0022 0.0033 0.0069 0.0095 0.0090 0.0102 0.0226 0.0234 0.0368 0.0386 0.0612 0.0746 0.0359 0.0389 0.0794 0.0486 0.1289 0.1531 0.1328 0.1305 0.2157 0.2038 0.2039 0.3552 0.3933 0.4672 0.5458 0.6769 1.2664 1.0528 0.8775 0.6033 0.8972 0.3885 0.3898 0.5473 1.1247 1.5687 0.6613 0.6731 0.8505 0.8753 0.7518 0.5543 0.8365 1.1333 0.7255 1.0935 1.3266 2.5897 1.8158 1.0505 1.3609 1.2972 1.7964 1.5700 1.2027 1.1164 1.1189 1.4392 1.6719 1.9415 1.1157 1.2090 1.6375 1.0020 1.5248 1.8962 1.1259 1.6253 1.4337 1.6837 1.5174 1.0751 1.2456 1.3333 1.2461 1.3718 1.5020 1.5363 1.5968 1.5822 2.3026 2.8067 1.3827 1.4923 1.6588 2.6090 1.3656 1.3723 1.3357 1.4993 1.6036 1.8008 1.3588 1.3533 1.3466 1.4405 1.4135 1.4171 1.4362 1.4557 8.7217 10.1931 5.0320 5.0438 5.2037 5.3763 5.4388 5.3863 5.5475 5.4130 5.8581 5.6356 5.7758 5.7275 5.7297 5.8341 5.8638 5.9761 6.0424 6.1107 6.1054 6.1163 6.1630 6.1646 6.1526 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