Gaussian 09 GINC-KIMIK2019 CBGUSER 000130087 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 292.21079999999984 0 1 AuxInfo=1/0/N:23,14,22,21,20,19,10,11,8,9,15,18,17,16,13,12,7,6,3,2,4,5,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1/rA:43O1NNNNN2N2CCCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;;s2;s2;s3s8;s3s9;s2s4s5;s4s7;s3;s13;s5;s15s16;s6s7;s16;s17;s19;s20s21;s18;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s14;s14;s14;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4527.inp" -scrdir="/scratch/" chk=000130087.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000130087 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 16 14 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 13 14 14 14 15 15 15 16 16 17 18 19 19 20 20 21 21 22 23 23 23 5 8 9 12 10 11 14 6 12 13 12 16 18 13 18 10 24 25 11 26 27 28 29 30 31 15 34 35 36 17 32 33 17 19 20 23 21 37 22 38 22 39 40 41 42 43 1.2821 1.4579 1.4579 1.46 1.4705 1.4704 1.4624 1.3569 1.4018 1.3802 1.2745 1.4656 1.3312 1.3151 1.3582 1.5287 1.0966 1.096 1.5286 1.096 1.0966 1.0966 1.0985 1.0985 1.0966 1.4784 1.0957 1.0957 1.0961 1.4956 1.0967 1.0971 1.4001 1.4056 1.4054 1.4674 1.3942 1.0873 1.3944 1.0877 1.3901 1.0859 1.086 1.0945 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 10 10 11 6 6 12 1 1 12 4 13 2 2 2 10 10 24 2 2 2 11 11 26 3 3 3 8 8 28 3 3 3 9 9 30 2 2 4 4 4 7 3 3 3 34 34 35 13 13 13 17 17 32 5 5 17 15 15 16 6 6 7 16 16 21 17 17 22 19 19 22 20 20 21 18 18 18 41 41 42 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 9 12 12 11 14 14 12 13 13 12 16 16 18 18 10 24 25 24 25 25 11 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 4 5 5 7 15 15 34 35 36 35 36 36 17 32 33 32 33 33 17 19 19 16 20 20 7 23 23 21 37 37 22 38 38 22 39 39 21 40 40 41 42 43 42 43 43 115.7798 121.3635 121.3662 110.2828 110.5649 110.5569 123.3756 108.9827 127.3075 117.7271 116.4873 125.5691 102.0664 102.6789 110.1877 109.339 110.1767 110.4945 109.2804 107.3184 110.1941 110.1419 109.4546 109.2654 110.3654 107.3756 110.8929 110.0137 110.5581 108.3448 109.5421 107.3975 110.904 110.5543 110.02 109.5415 108.3447 107.3839 114.8135 119.046 126.1381 110.1413 122.5203 127.1813 110.5241 110.5242 112.2526 106.6466 108.3488 108.3473 110.6364 109.0974 110.4381 110.8902 109.4634 106.2261 123.3801 116.8113 119.7924 121.7066 119.3341 118.9551 115.8102 121.9798 122.1971 120.5424 121.0129 118.4441 120.9683 120.3222 118.7085 119.876 120.0325 120.0914 119.8629 120.0343 120.1024 111.0751 110.7935 110.6482 107.8677 107.9637 108.378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 12 13 6 6 13 13 6 6 12 12 1 1 16 16 1 1 12 12 4 4 18 18 13 13 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 4 4 4 7 7 7 13 13 32 32 33 33 5 5 19 19 5 5 17 17 15 15 16 16 6 6 6 7 7 7 16 16 37 37 17 17 38 38 19 19 39 39 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 6 6 12 12 12 12 13 13 13 13 12 12 12 12 16 16 16 16 18 18 13 13 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 10 24 25 10 24 25 11 26 27 11 26 27 4 5 4 5 8 28 29 8 28 29 9 30 31 9 30 31 34 35 36 34 35 36 18 18 2 5 2 5 7 15 7 15 2 4 2 4 17 19 17 19 7 23 4 15 6 23 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 17 32 33 17 32 33 16 20 16 20 16 20 15 20 15 20 21 37 21 37 22 38 22 38 41 42 43 41 42 43 22 39 22 39 21 40 21 40 20 40 20 40 51.4656 -70.1612 172.1238 -142.2843 96.0889 -21.6261 -51.4489 -172.0701 70.0963 142.3014 21.6802 -96.1534 90.0131 -90.5135 -104.5035 74.9699 59.1076 178.9473 -62.598 -178.3119 -58.4723 59.9825 -59.0931 62.6166 -178.9438 178.3217 -59.9685 58.471 177.704 59.8794 -61.2074 -59.8758 -177.7003 61.2129 -179.1259 -5.3333 20.1604 -159.2695 -152.4538 28.1163 5.8218 -169.9215 179.3034 3.56 6.3611 -174.2307 -168.0851 11.3231 140.5422 -37.9867 -44.9503 136.5208 3.4486 -175.2726 -3.428 172.0666 -0.066 178.6521 -53.9612 -174.7929 68.3377 66.9764 -53.8552 -170.7246 -175.1559 64.0124 -52.857 53.9294 -68.3716 174.7756 175.0754 52.7744 -64.0783 -67.0727 170.6262 53.7735 -59.867 177.8834 61.4862 125.1507 2.9012 -113.4961 57.3443 -121.9093 178.5386 -0.715 -64.5831 116.1633 2.8686 -177.8751 -178.6443 0.612 178.2547 -2.0144 -0.3299 179.4011 178.8407 -0.7874 -0.4336 179.9383 -175.7546 -55.8828 64.3491 5.6059 125.4777 -114.2904 -0.1476 179.9624 -179.8853 0.2247 -0.0392 -179.8095 179.5948 -0.1755 0.3309 -179.899 -179.7792 -0.009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 258 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 13996 LenP2D= 44189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.10D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00225 0.00608 0.00665 0.00866 0.00972 0.01055 0.01445 0.01496 0.01522 0.01615 0.01786 0.01891 0.02007 0.02082 0.02089 0.02095 0.02148 0.02178 0.02181 0.02195 0.02217 0.02637 0.02899 0.03537 0.03773 0.04285 0.04515 0.04729 0.05084 0.05526 0.05752 0.06147 0.06268 0.06338 0.07086 0.07527 0.07532 0.07604 0.07673 0.07825 0.08793 0.08915 0.09028 0.09037 0.09271 0.09422 0.09793 0.10117 0.12580 0.14860 0.15568 0.15975 0.15998 0.15998 0.16002 0.16007 0.16019 0.16036 0.16059 0.16446 0.16532 0.17820 0.19465 0.20406 0.21857 0.21935 0.22034 0.22819 0.23477 0.24445 0.24621 0.24985 0.25208 0.26437 0.28128 0.29654 0.30285 0.31095 0.32298 0.32986 0.33579 0.33709 0.33858 0.34014 0.34031 0.34039 0.34062 0.34088 0.34094 0.34128 0.34155 0.34170 0.34248 0.34318 0.34361 0.34385 0.34514 0.34661 0.35081 0.35137 0.35286 0.35312 0.35793 0.36354 0.36640 0.37101 0.39025 0.41422 0.41961 0.43569 0.44083 0.45814 0.46039 0.46885 0.47904 0.48705 0.51696 0.53019 0.55905 0.60362 0.62765 0.68247 RFO step: Lambda=-1.33453727D-07. 1 2 0.00112980 0.00000056 0.00000052 0.00000042 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 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 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 2.57850 2.79818 2.80577 2.58945 2.80485 2.80309 2.78789 2.68620 2.68004 2.63812 2.58796 2.76571 2.57447 2.54932 2.64737 2.91372 2.09552 2.08041 2.91282 2.07656 2.08992 2.09073 2.10922 2.11715 2.09103 2.82692 2.08792 2.08801 2.11557 2.88083 2.07901 2.09512 2.68321 2.67108 2.67355 2.82715 2.66116 2.06539 2.66664 2.07122 2.67597 2.06942 2.06958 2.08701 2.08109 2.08678 1.97628 2.15904 2.14527 1.93587 1.96010 1.96475 2.11722 1.90979 2.25540 2.09773 2.00380 2.17256 1.78119 1.81874 1.93063 1.88173 1.92310 1.90679 1.92082 1.90004 1.90466 1.91410 1.89809 1.95636 1.90954 1.88020 1.92284 1.89467 1.95792 1.90352 1.88938 1.89474 1.92635 1.95309 1.89521 1.90707 1.89654 1.88428 2.07589 2.12131 2.08562 1.91511 2.11194 2.25058 1.91339 1.91370 1.97943 1.88470 1.88549 1.88461 1.88925 1.89381 1.92455 1.94317 1.92156 1.89150 2.13342 2.03280 2.11175 2.09159 2.12433 2.06724 1.99985 2.13358 2.14975 2.08921 2.06610 2.12769 2.11100 2.07627 2.09585 2.09477 2.09055 2.09785 2.09134 2.09343 2.09835 1.93018 1.92713 1.92848 1.90408 1.87122 1.90160 0.95915 -1.12478 3.08698 -2.10694 2.09232 0.02089 -0.97283 -3.12206 1.10913 2.09394 -0.05529 -2.10728 0.56452 -2.54799 -2.49441 0.67626 1.01158 3.09488 -1.09454 -3.05611 -0.97281 1.12095 -1.04233 1.08550 -3.11952 3.02792 -1.12743 0.95073 3.07737 1.01114 -1.09689 -1.00589 -3.07212 1.10304 -3.10398 -0.00121 0.62491 -2.54515 -2.46941 0.64371 0.00979 3.04799 3.10856 -0.13643 0.09460 -3.01776 -2.89483 0.27600 2.34222 -0.69069 -0.94422 2.30605 -0.00770 3.13611 -0.01361 -3.04120 0.01370 -3.13013 -0.95456 -3.03247 1.19222 1.11418 -0.96372 -3.02222 -3.08374 1.12154 -0.93695 0.99812 -1.15666 3.07450 3.12195 0.96718 -1.08484 -1.07672 3.05169 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-0.00043 -0.00018 -0.00056 -0.00031 0.00046 0.00062 0.00074 0.00089 0.00002 -0.00008 -0.00025 -0.00035 0.00005 -0.00035 0.00043 0.00011 -0.00031 0.00010 0.00021 0.00006 0.00013 0.00022 0.00008 0.00014 0.00025 0.00011 0.00017 0.00015 0.00017 0.00019 0.00012 0.00013 0.00016 0.00004 0.00005 0.00008 0.00075 0.00082 0.00098 0.00109 0.00116 0.00132 -0.00023 -0.00039 -0.00040 -0.00056 -0.00051 -0.00068 -0.00022 -0.00007 -0.00012 0.00004 0.00009 0.00006 -0.00002 -0.00005 0.00013 0.00016 -0.00003 0.00000 -0.00129 -0.00126 -0.00131 -0.00173 -0.00170 -0.00175 -0.00002 0.00005 0.00002 0.00008 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00002 -0.00004 -0.00004 2.57812 2.79821 2.80581 2.58949 2.80483 2.80310 2.78789 2.68626 2.68002 2.63808 2.58798 2.76577 2.57445 2.54938 2.64732 2.91375 2.09551 2.08042 2.91275 2.07657 2.08992 2.09074 2.10923 2.11717 2.09104 2.82692 2.08792 2.08801 2.11556 2.88082 2.07902 2.09513 2.68314 2.67113 2.67360 2.82713 2.66113 2.06541 2.66662 2.07123 2.67601 2.06942 2.06958 2.08704 2.08107 2.08678 1.97634 2.15926 2.14502 1.93572 1.96009 1.96470 2.11724 1.90971 2.25545 2.09774 2.00391 2.17241 1.78119 1.81865 1.93072 1.88167 1.92304 1.90685 1.92078 1.90005 1.90470 1.91409 1.89812 1.95628 1.90962 1.88013 1.92293 1.89472 1.95783 1.90357 1.88934 1.89468 1.92634 1.95306 1.89525 1.90713 1.89654 1.88422 2.07608 2.12099 2.08575 1.91520 2.11222 2.25024 1.91336 1.91368 1.97943 1.88468 1.88552 1.88463 1.88939 1.89362 1.92469 1.94313 1.92161 1.89140 2.13348 2.03280 2.11170 2.09170 2.12420 2.06726 1.99992 2.13360 2.14966 2.08926 2.06611 2.12763 2.11102 2.07624 2.09585 2.09475 2.09057 2.09784 2.09131 2.09345 2.09835 1.93025 1.92716 1.92841 1.90405 1.87124 1.90158 0.95870 -1.12531 3.08650 -2.10778 2.09139 0.02001 -0.97258 -3.12173 1.10952 2.09460 -0.05455 -2.10648 0.56484 -2.54752 -2.49453 0.67629 1.01167 3.09511 -1.09440 -3.05622 -0.97278 1.12090 -1.04259 1.08529 -3.11980 3.02784 -1.12747 0.95063 3.07755 1.01137 -1.09668 -1.00597 -3.07215 1.10299 -3.10364 -0.00099 0.62424 -2.54598 -2.46993 0.64303 0.00937 3.04781 3.10801 -0.13674 0.09506 -3.01714 -2.89409 0.27689 2.34224 -0.69077 -0.94447 2.30571 -0.00765 3.13576 -0.01318 -3.04110 0.01339 -3.13003 -0.95436 -3.03241 1.19234 1.11441 -0.96364 -3.02208 -3.08349 1.12165 -0.93678 0.99827 -1.15649 3.07470 3.12207 0.96731 -1.08469 -1.07668 3.05174 0.99974 -1.03923 3.13300 1.06399 1.97744 -0.13351 -2.20251 1.09198 -2.04253 -3.11124 0.03743 -1.01316 2.13551 0.07117 -3.07727 3.09935 -0.04909 3.08430 -0.03690 0.04984 -3.07136 -3.12711 0.00232 0.02147 -3.13229 -2.11958 -0.01038 2.09453 1.02399 3.13319 -1.04510 -0.02219 3.12547 3.09826 -0.03725 0.00513 3.13361 -3.12416 0.00431 -0.00494 -3.13337 3.13055 0.00212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000018 0.005435 0.001130 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.748495e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 13 14 14 14 15 15 15 16 16 17 18 19 19 20 20 21 21 22 23 23 23 5 8 9 12 10 11 14 6 12 13 12 16 18 13 18 10 24 25 11 26 27 28 29 30 31 15 34 35 36 17 32 33 17 19 20 23 21 37 22 38 22 39 40 41 42 43 1.3645 1.4807 1.4848 1.3703 1.4843 1.4833 1.4753 1.4215 1.4182 1.396 1.3695 1.4636 1.3624 1.349 1.4009 1.5419 1.1089 1.1009 1.5414 1.0989 1.1059 1.1064 1.1162 1.1203 1.1065 1.4959 1.1049 1.1049 1.1195 1.5245 1.1002 1.1087 1.4199 1.4135 1.4148 1.4961 1.4082 1.093 1.4111 1.096 1.4161 1.0951 1.0952 1.1044 1.1013 1.1043 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 9 10 10 11 6 6 12 1 1 12 4 13 2 2 2 10 10 24 2 2 2 11 11 26 3 3 3 8 8 28 3 3 3 9 9 30 2 2 4 4 4 7 3 3 3 34 34 35 13 13 13 17 17 32 5 5 17 15 15 16 6 6 7 16 16 21 17 17 22 19 19 22 20 20 21 18 18 18 41 41 42 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 9 12 12 11 14 14 12 13 13 12 16 16 18 18 10 24 25 24 25 25 11 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 4 5 5 7 15 15 34 35 36 35 36 36 17 32 33 32 33 33 17 19 19 16 20 20 7 23 23 21 37 37 22 38 38 22 39 39 21 40 40 41 42 43 42 43 43 113.2323 123.7038 122.9151 110.9172 112.3054 112.572 121.3075 109.4227 129.2248 120.1911 114.8095 124.4786 102.0544 104.206 110.6169 107.8151 110.1856 109.251 110.0548 108.8641 109.1288 109.67 108.7523 112.091 109.4087 107.7275 110.1707 108.5567 112.1805 109.0637 108.2535 108.5603 110.3716 111.904 108.5878 109.2669 108.6637 107.961 118.9398 121.5422 119.4972 109.7274 121.0055 128.9489 109.6289 109.6468 113.4127 107.9852 108.0305 107.98 108.2458 108.5075 110.2687 111.3354 110.0971 108.3751 122.2357 116.471 120.9943 119.8391 121.7153 118.4444 114.5831 122.2453 123.1716 119.7027 118.3791 121.9074 120.9512 118.9616 120.0835 120.0215 119.7799 120.1977 119.8249 119.9445 120.2264 110.591 110.4164 110.4936 109.096 107.213 108.9539 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 12 13 6 6 13 13 6 6 12 12 1 1 16 16 1 1 12 12 4 4 18 18 13 13 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 4 4 4 7 7 7 13 13 32 32 33 33 5 5 19 19 5 5 17 17 15 15 16 16 6 6 6 7 7 7 16 16 37 37 17 17 38 38 19 19 39 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 6 6 12 12 12 12 13 13 13 13 12 12 12 12 16 16 16 16 18 18 13 13 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 10 24 25 10 24 25 11 26 27 11 26 27 4 5 4 5 8 28 29 8 28 29 9 30 31 9 30 31 34 35 36 34 35 36 18 18 2 5 2 5 7 15 7 15 2 4 2 4 17 19 17 19 7 23 4 15 6 23 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 17 32 33 17 32 33 16 20 16 20 16 20 15 20 15 20 21 37 21 37 22 38 22 38 41 42 43 41 42 43 22 39 22 39 21 40 21 40 20 40 20 54.9554 -64.4449 176.8711 -120.7186 119.881 1.1971 -55.7393 -178.8807 63.5485 119.9737 -3.1677 -120.7385 32.3448 -145.9892 -142.919 38.747 57.9593 177.3236 -62.7125 -175.1022 -55.7379 64.226 -59.7211 62.1949 -178.7354 173.4873 -64.5968 54.473 176.3203 57.9341 -62.8469 -57.6335 -176.0198 63.1993 -177.8447 -0.0693 35.8047 -145.8265 -141.4867 36.882 0.5612 174.6369 178.1075 -7.8168 5.4201 -172.9049 -165.8614 15.8137 134.1995 -39.5737 -54.0997 132.1272 -0.4414 179.6858 -0.7799 -174.2481 0.785 -179.3435 -54.6925 -173.748 68.309 63.8381 -55.2173 -173.1604 -176.6851 64.2595 -53.6836 57.188 -66.2717 176.1561 178.8748 55.4151 -62.157 -61.6916 174.8488 57.2766 -59.5865 179.4605 60.9063 113.2369 -7.7161 -126.2703 62.5791 -117.0059 -178.2384 2.1765 -58.0205 122.3944 4.0904 -176.3111 177.5867 -2.8147 176.7126 -2.1172 2.8566 -175.9731 -179.1777 0.1239 1.2316 -179.4668 -121.3691 -0.5222 120.0827 58.769 179.6159 -59.7791 -1.2708 179.0738 177.5164 -2.1391 0.2941 179.5422 -178.9997 0.2484 -0.2843 -179.5303 179.3697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.21079999999984 AuxInfo=1/0/N:23,14,22,21,20,19,10,11,8,9,15,18,17,16,13,12,7,6,3,2,4,5,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1/rA:43O1NNNNN2N2CCCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;;s2;s2;s3s8;s3s9;s2s4s5;s4s7;s3;s13;s5;s15s16;s6s7;s16;s17;s19;s20s21;s18;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s14;s14;s14;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.587158 0.000000 4.959177 2.842850 0.000000 3.521861 2.411276 4.917380 0.000000 1.282072 2.358531 5.132785 2.386756 0.000000 4.607464 2.800656 4.631314 1.356877 3.596403 0.000000 5.519572 4.558525 6.762775 2.210033 4.280275 2.278461 0.000000 3.263772 1.457869 2.470303 3.323952 3.296590 3.614033 5.230230 0.000000 3.132016 1.457896 2.470395 3.441169 3.181767 3.555375 5.553615 2.469734 0.000000 4.672254 2.449582 1.470454 4.217221 4.676148 4.011576 5.907672 1.528687 2.880414 0.000000 4.583211 2.449664 1.470408 4.308367 4.597820 3.960390 6.189684 2.880387 1.528645 2.413168 0.000000 2.188276 1.459963 4.289263 1.401789 1.274506 2.428758 3.566085 2.544097 2.544153 3.738858 3.739028 0.000000 4.274395 3.697158 6.219835 1.380156 3.034952 2.228062 1.315087 4.417357 4.797122 5.370893 5.680556 2.492999 0.000000 6.420260 4.215892 1.462397 6.061275 6.548232 5.523782 7.692237 3.771081 3.771046 2.410719 2.410565 5.622852 7.332037 0.000000 4.124228 4.377748 7.074545 2.506829 2.993509 3.632452 2.502977 4.955952 5.562317 6.160041 6.646845 3.028282 1.478364 8.303262 0.000000 2.338294 3.750954 6.559426 2.963174 1.465566 4.253429 4.244395 4.708165 4.483199 6.080502 5.912112 2.438293 3.021687 7.953647 2.529450 0.000000 3.555027 4.538484 7.376101 3.037497 2.523083 4.299419 3.547782 5.360322 5.480831 6.689877 6.784759 3.096763 2.445598 8.708600 1.495617 1.400069 0.000000 5.606702 4.068506 5.872853 2.090107 4.459336 1.331248 1.358198 4.766042 4.877217 5.143567 5.244788 3.450078 2.087637 6.655492 3.538073 4.776026 4.433420 0.000000 2.785227 4.670553 7.330856 4.205947 2.445774 5.402921 5.467428 5.709066 5.069152 7.066494 6.572408 3.550575 4.327711 8.741876 3.811881 1.405569 2.427209 5.959680 0.000000 4.686924 5.901632 8.743172 4.317074 3.788298 5.484399 4.381746 6.758775 6.745437 8.091946 8.081211 4.458355 3.539049 10.076793 2.504280 2.416701 1.405380 5.419504 2.778865 0.000000 4.140453 6.000227 8.699551 5.199539 3.740784 6.377634 6.032463 7.033519 6.413684 8.398937 7.899291 4.782188 5.020168 10.098611 4.304799 2.431242 2.809729 6.715331 1.394159 2.409775 0.000000 4.924145 6.520748 9.329997 5.246010 4.263909 6.413819 5.572988 7.484504 7.145235 8.850071 8.571804 5.149010 4.701968 10.703451 3.794902 2.800873 2.436444 6.484044 2.409711 1.394418 1.390075 0.000000 6.988577 5.211733 6.519511 3.510483 5.875033 2.448360 2.474196 5.827677 5.830476 5.881597 5.884732 4.811974 3.503127 7.029263 4.904674 6.194553 5.820007 1.467351 7.316275 6.690094 8.014011 7.737413 0.000000 3.024347 2.094438 2.788830 4.133575 3.466495 4.608740 6.116239 1.096575 2.810587 2.170986 3.354940 3.091800 5.168575 4.116916 5.469605 4.887549 5.688867 5.766685 5.725717 7.045119 7.072151 7.644531 6.888362 0.000000 3.567105 2.104512 3.409124 3.138245 3.384564 3.529708 4.750120 1.096045 3.399745 2.155151 3.842495 2.639328 3.960223 4.559505 4.383763 4.638732 5.028917 4.466454 5.803598 6.419908 7.036829 7.299527 5.572191 1.766170 0.000000 3.360906 2.104103 3.408994 3.345074 3.192482 3.425973 5.336201 3.399392 1.096045 3.841969 2.154922 2.638951 4.649511 4.559140 5.480965 4.243411 5.244560 4.664710 4.687539 6.395833 5.947006 6.697416 5.576014 3.806623 4.193062 0.000000 2.869790 2.095940 2.787888 4.239142 3.348963 4.559296 6.423058 2.811764 1.096610 3.355157 2.169343 3.093809 5.529512 4.115457 6.078226 4.651757 5.815789 5.868857 5.023182 7.033259 6.394535 7.281502 6.891573 2.712921 3.808098 1.766847 0.000000 5.320274 3.382667 2.113915 5.089914 5.439425 4.936556 6.665388 2.143540 3.871027 1.096642 3.369613 4.599793 6.129788 2.651050 6.798860 6.842474 7.406349 5.972854 7.847437 8.810423 9.176920 9.604224 6.673195 2.444342 2.491713 4.883325 4.169291 0.000000 5.221966 2.766682 2.122110 3.940327 4.961072 3.433942 5.327510 2.160320 3.294392 1.098490 2.692951 3.841046 5.019408 2.672072 5.993286 6.259658 6.692391 4.433413 7.348104 8.077283 8.619486 8.940531 4.991397 3.069900 2.438724 4.055245 4.026961 1.769091 0.000000 5.139648 2.767030 2.121994 4.041732 4.884780 3.372019 5.650451 3.294709 2.160249 2.693018 1.098454 3.841537 5.361968 2.671700 6.511213 6.090218 6.791159 4.555158 6.855876 8.066452 8.114599 8.654821 4.995472 4.027067 4.056467 2.437920 3.068623 3.697077 2.505223 0.000000 5.183371 3.382655 2.113901 5.221150 5.321607 4.863848 7.097382 3.870875 2.143450 3.369608 1.096572 4.599894 6.598354 2.650920 7.555834 6.580047 7.555159 6.124259 7.059220 8.793071 8.367630 9.153520 6.677906 4.168885 4.883641 2.491865 2.441789 4.206805 3.697040 1.768851 0.000000 5.189431 5.421818 8.056425 3.389820 4.073324 4.322393 2.632495 5.942988 6.609629 7.080990 7.636768 4.093888 2.109335 9.230936 1.096723 3.433120 2.146961 3.902837 4.573818 2.583016 4.789069 3.976116 5.097631 6.486895 5.282253 6.488704 7.162208 7.679247 6.821860 7.418511 8.557333 0.000000 3.916832 4.235394 6.818309 2.836668 2.999020 3.981303 3.173148 4.508814 5.559056 5.777738 6.611791 3.065747 2.126444 8.060934 1.097052 2.859273 2.129276 4.057193 4.174927 3.192065 4.800644 4.406734 5.433708 4.917257 3.795005 5.687742 5.984582 6.272220 5.709522 6.582571 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5.102031 4.650001 5.456336 3.812316 5.065869 5.744147 4.088056 6.230639 5.471721 6.406825 6.922483 3.730758 4.239371 0.000000 3.015829 2.117391 2.743700 4.477142 3.556750 4.972643 6.673331 2.748863 1.105937 3.312427 2.175304 3.214499 5.679313 4.078996 6.061199 4.978921 6.046965 6.260318 5.521264 7.353285 6.929422 7.738103 7.387604 2.549201 3.754206 1.780643 0.000000 6.154474 3.431355 2.114778 4.631322 5.764955 4.064868 5.948928 2.171582 3.894318 1.106368 3.394241 4.502649 5.723138 2.663336 6.825993 7.005427 7.493395 4.997912 8.003123 8.841376 9.271686 9.647507 5.409798 2.467411 2.534855 4.939821 4.094825 0.000000 5.483331 2.789320 2.167878 3.499662 4.857025 2.668972 4.868279 2.168237 3.358601 1.116151 2.757760 3.557662 4.709776 2.789879 5.956845 5.908978 6.420258 3.752530 6.818390 7.673120 8.005188 8.385155 4.198946 3.085063 2.458247 4.176536 4.028259 1.804431 0.000000 4.506484 2.764214 2.166877 4.140240 4.288020 3.834495 6.060847 3.320785 2.184198 2.751161 1.120347 3.517034 5.522720 2.794676 6.450181 5.315166 6.309593 5.152316 5.724957 7.451619 6.966568 7.742992 5.870161 4.012456 4.111997 2.517000 3.097728 3.764490 2.592235 0.000000 4.716879 3.416932 2.114483 5.435404 4.998522 5.377011 7.531183 3.886638 2.166083 3.395211 1.106524 4.468259 6.816046 2.658284 7.536748 6.202763 7.356622 6.731601 6.479951 8.544500 7.806866 8.747787 7.525305 4.113993 4.920147 2.543428 2.475070 4.213673 3.764830 1.801150 0.000000 5.169572 5.356328 8.028165 3.404751 4.047822 4.412066 2.696893 5.847703 6.616902 7.031461 7.651369 4.140101 2.119679 9.280461 1.100165 3.466065 2.180542 4.010072 4.644483 2.674799 4.887160 4.082602 5.241142 6.386103 5.168456 6.553664 7.134008 7.628712 6.784238 7.454696 8.602201 0.000000 3.778822 4.089381 6.869383 2.838797 2.870848 4.138788 3.303904 4.624180 5.295811 6.001845 6.508257 3.031040 2.148520 8.237464 1.108689 2.839862 2.171339 4.252287 4.170072 3.300501 4.847433 4.501488 5.677160 4.963381 4.110052 5.299203 5.631342 6.614643 6.010617 6.539320 7.404720 1.791247 0.000000 6.861617 4.870867 2.119520 6.720045 6.951633 6.235573 8.517014 4.596079 4.082507 3.409982 2.696127 6.082925 8.088667 1.104880 9.067302 8.199752 9.173482 7.462287 8.664900 10.421465 9.977659 10.788446 7.874087 4.745739 5.516673 4.795428 4.214222 3.660549 3.803700 3.141021 2.416098 10.055655 8.933740 0.000000 7.331261 4.877099 2.119780 6.460971 7.201087 5.799491 7.969283 4.090470 4.596341 2.694438 3.411816 6.095552 7.722568 1.104925 8.827378 8.471545 9.222339 6.860509 9.190908 10.527910 10.497787 11.110897 7.098578 4.236289 4.786167 5.533734 4.721838 2.422536 3.135913 3.807825 3.656679 9.718726 8.669248 1.787603 0.000000 6.923248 4.597394 2.177686 5.883198 6.660602 5.084577 7.384047 4.237088 4.249930 2.796621 2.803598 5.602393 7.195859 1.119513 8.372407 7.758254 8.559443 6.180709 8.328780 9.751923 9.549545 10.203511 6.366920 4.759170 4.913792 4.958635 4.753057 3.094318 2.666102 2.674309 3.088147 9.274940 8.418654 1.799941 1.799401 0.000000 2.506156 4.567201 6.778365 4.584647 2.609044 5.587120 6.173767 6.030990 4.461878 6.849179 5.511943 3.763491 5.062635 7.930339 4.705319 2.158943 3.440771 6.395632 1.092960 3.914344 2.191956 3.449191 7.714537 6.484912 6.367696 3.500040 5.026636 7.905421 6.767264 5.309172 5.838606 5.588337 4.884404 8.134182 8.845744 7.973995 0.000000 5.660892 6.638344 9.359332 4.782051 4.687052 5.775361 4.306945 7.514107 7.597100 8.599141 8.643329 5.276024 3.781544 10.574842 2.767623 3.427349 2.169024 5.464636 3.918441 1.096045 3.440898 2.177875 6.604445 8.118687 7.051784 7.190222 8.215418 9.379297 8.248456 8.289433 9.453948 2.415439 3.552540 11.223785 11.199103 10.462945 5.010078 0.000000 4.818158 6.810546 9.129248 6.113929 4.616439 7.078251 7.002081 8.208246 6.917904 9.044418 7.880629 5.743103 6.104069 10.224639 5.462276 3.432220 3.938156 7.505681 2.171218 3.440025 1.095092 2.182759 8.713771 8.750870 8.333052 5.991435 7.531520 10.088807 8.788710 7.499236 8.240385 5.963747 5.918508 10.479963 11.146276 10.122505 2.530151 4.348084 0.000000 6.006510 7.612008 10.205778 6.184031 5.372376 7.149966 6.256438 8.793911 8.170748 9.760319 9.181434 6.306711 5.612429 11.359123 4.741864 3.912389 3.447753 7.123146 3.439332 2.175662 2.183134 1.095173 8.240681 9.401897 8.597217 7.460019 8.821285 10.697446 9.398265 8.749806 9.778075 4.767773 5.410412 11.822941 12.157740 11.200570 4.360518 2.507199 2.518208 0.000000 7.862490 5.917312 6.842778 4.215680 6.619854 3.233547 2.866092 5.457838 7.185298 5.492352 7.165761 5.529011 4.026622 7.375519 5.376016 6.827490 6.333595 2.149437 7.977012 7.098667 8.586768 8.191049 1.104400 6.362876 4.600985 7.662942 7.936768 5.611254 4.707474 6.674387 8.240112 5.435714 5.914623 8.432450 7.460419 6.953807 8.542952 7.045271 9.542668 8.903460 0.000000 7.399887 5.281369 5.752844 3.958580 6.236919 2.609889 3.444699 4.947728 6.302247 4.602043 5.988337 5.076659 4.301827 6.093161 5.784757 6.568068 6.420078 2.144869 7.546792 7.259579 8.265448 8.135220 1.101265 5.978593 4.394960 6.755649 7.169145 4.873978 3.603443 5.337541 6.994343 6.126581 6.348547 7.102765 6.305828 5.498418 7.932210 7.447137 9.118432 8.908797 1.796739 0.000000 7.753126 6.141043 7.203182 4.214251 6.450096 3.225241 2.870915 6.074035 7.263558 6.058289 7.203819 5.539886 4.034419 7.698295 5.347440 6.385292 5.925739 2.148117 7.317470 6.464266 7.752253 7.361376 1.104274 7.106968 5.400276 7.519241 8.177217 6.440436 5.105499 6.487406 8.217041 5.423026 6.139453 8.665509 8.002413 7.108290 7.906038 6.452717 8.608973 7.976742 1.777896 1.795049 0.000000 0.4105556 0.1933445 0.1462264 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= 260 260 260 260 260 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 14027 LenP2D= 44358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.61D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 260 260 260 261 261 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1023.48969730909 -1022.55043540692 0.939261902177 -1023.41034779186 -0.859912384949 -1023.87543233345 -0.465084541588 -1023.88420996556 -0.008777632107 -1023.94335814505 -0.059148179489 -1023.95551682170 -0.012158676654 -1023.95646432771 -0.000947506006 -1023.95667627173 -0.000211944026 -1023.95668780674 -0.000011535010 -1023.95687598649 -0.000188179742 -1023.95687491011 0.000001076380 -1023.95687637371 -0.000001463607 -1023.95687649927 -0.000000125559 -1023.95687672543 -0.000000226154 -1023.95687674126 -0.000000015835 -1023.95687674206 -0.000000000804 -1023.95687674207 -0.000000000006 -1023.95687674215 -0.000000000079 -1023.95687674 19 1.020776278008e+03 -6.360114108445e+03 2.327907004790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.95551558e-01 5.71082876e-01 1.56519525e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 7 7 7 7 7 7 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 -0.002119145 -0.069892052 -0.009660867 0.042296034 0.029397942 0.001588060 -0.003288930 -0.007329809 -0.001889129 0.024934836 -0.022645715 -0.023129986 0.064384377 -0.012489649 0.003249283 -0.032489179 -0.007121254 0.026081040 0.018595325 0.023960399 -0.008985867 0.003104946 0.001891803 0.000459858 0.007187661 -0.004432367 -0.001060636 0.002548202 -0.005854440 -0.004904548 0.003885846 -0.005675056 0.001033910 -0.127151995 0.050721792 0.009569790 0.023620355 -0.021006438 -0.014793760 -0.004480791 -0.009615848 -0.001793930 0.003351625 0.000409443 -0.006876431 0.006030990 -0.004016580 0.006812215 0.007207137 0.006003218 -0.002539518 -0.016117961 0.033737329 0.013573743 -0.008100737 -0.010324498 0.003684198 0.002917013 0.002838635 -0.000149660 -0.000528391 -0.009224650 0.005725682 0.012987446 0.005948385 -0.001336438 -0.007937812 0.014025470 0.003253170 -0.003221151 -0.009620974 -0.004526423 0.003181985 0.004493226 -0.003630311 0.003408057 0.002844873 0.003987612 -0.003092817 -0.011018241 0.000845117 -0.005501469 -0.002904673 -0.004111968 0.002332849 0.013635205 0.002136918 0.002461819 0.013199310 0.003395362 -0.004487519 -0.004707849 0.003231360 0.000259189 0.002892016 0.001431733 -0.005609215 -0.002397161 -0.007365981 -0.001283326 -0.002972259 0.005613367 -0.002121973 -0.000412792 -0.006134324 -0.002698270 0.014501812 0.003406798 -0.006643569 -0.002183228 -0.002066872 -0.000074525 0.005270923 -0.003153283 0.001727301 -0.004566523 0.003608871 0.006388625 0.000739716 0.000471707 0.003914563 0.001484412 -0.001827525 -0.006972431 0.001552671 0.000216805 -0.002804978 0.000863475 0.006560858 0.127151995 0.017829849 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1024.00782369633 -1024.00785868577 -0.000034989442 -1024.00785572013 0.000002965641 -1024.00785890822 -0.000003188088 -1024.00785904279 -0.000000134570 -1024.00785908156 -0.000000038771 -1024.00785908579 -0.000000004223 -1024.00785908606 -0.000000000271 -1024.00785908608 -0.000000000025 -1024.00785909 9 1.019205012617e+03 -6.340194363178e+03 2.318992138398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.722137 -14.106854 -14.099778 -14.038411 -14.036467 -14.003503 -13.990902 -10.020962 -9.985884 -9.964916 -9.956884 -9.937275 -9.936374 -9.933016 -9.925362 -9.920388 -9.918546 -9.918047 -9.917113 -9.916019 -9.915593 -9.911705 -9.902004 -1.007068 -0.975389 -0.891178 -0.848087 -0.827023 -0.814777 -0.788482 -0.752303 -0.724640 -0.704026 -0.698709 -0.670502 -0.665858 -0.651903 -0.617132 -0.594201 -0.577677 -0.569028 -0.558870 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2.818649 2.774559 2.766220 2.860023 2.738567 2.801250 2.948571 2.839296 2.775154 2.929491 2.754533 2.755777 2.618913 2.768646 2.771070 2.795704 2.777444 2.678207 2.621048 2.707041 2.774669 2.773404 2.732831 2.783625 2.618276 2.912716 2.732942 2.975708 2.710598 3.020588 2.645350 2.847093 3.803317 3.757014 3.888011 3.234838 4.113138 3.425560 3.664394 4.239192 5.166490 57.409885 57.398796 57.411115 57.400735 57.406391 57.407782 57.411276 57.406591 57.395926 57.389557 57.381439 57.392226 57.396372 57.389657 57.393124 57.384748 80.079151 80.072270 80.060086 80.071939 80.073267 80.066987 105.845620 1.019205012617D+03 PT13301.800S Tue Jul 4 20:04:11 2017 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 O N N N N N N 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 -0.305901 -0.187234 -0.052328 -0.211846 -0.007355 0.006365 -0.065567 -0.384765 -0.371255 -0.370309 -0.373981 0.182910 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.13275 0.85897 0.97617 0.97106 1.31968 0.78698 1.17609 0.46228 0.21231 0.46563 1.15908 0.83118 0.81165 0.69239 0.95162 1.04773 1.09691 0.08306 0.16740 0.28727 1.15941 0.83091 0.83355 0.73239 0.91400 1.02683 1.06836 0.06449 0.19201 0.24099 1.15928 0.83087 0.83709 0.72796 1.00685 0.96886 1.08396 0.18642 0.15346 0.34435 1.15934 0.83084 0.84299 0.72630 0.98706 0.94047 1.08556 0.14937 0.06683 0.35770 1.16011 0.82989 0.90999 0.85074 1.01495 0.86218 0.93266 0.22093 -0.00393 0.27805 1.15984 0.83023 0.89337 0.76208 0.98262 1.02360 0.90097 0.14436 0.17261 0.23501 1.17431 0.81415 0.73415 0.64544 0.84815 0.91817 0.87070 0.07857 0.16066 0.13667 1.17431 0.81415 0.73536 0.64117 0.90745 0.82309 0.90672 0.10698 0.09718 0.17969 1.17432 0.81418 0.73204 0.63346 0.89097 0.84066 0.90361 0.11162 0.12256 0.15852 1.17434 0.81418 0.73161 0.62922 0.85072 0.91071 0.86861 0.07386 0.17909 0.13788 1.17416 0.81456 0.75860 0.16824 0.85309 0.80461 0.92611 -0.03294 0.04394 0.16390 1.17441 0.81399 0.77809 0.28072 0.84919 0.86449 0.83204 -0.02331 0.05832 0.12194 1.17430 0.81432 0.73488 0.68302 0.83309 0.93795 0.90460 0.11917 0.22065 0.19114 1.17416 0.81416 0.71833 0.73251 0.89421 0.92209 0.90489 0.19673 0.18318 0.14496 1.17436 0.81387 0.76006 0.36694 0.80282 0.90693 0.86913 0.00710 -0.02644 0.04074 1.17438 0.81389 0.75581 0.38645 0.90276 0.84549 0.83925 -0.06517 -0.01346 -0.00697 1.17445 0.81411 0.78595 0.32716 0.83157 0.89986 0.80970 0.11795 -0.01757 0.17865 1.17439 0.81401 0.75634 0.55113 0.91075 0.87887 0.82326 0.09554 0.18880 0.17186 1.17438 0.81406 0.75309 0.55661 0.89649 0.87324 0.84622 0.11059 0.20084 0.17953 1.17441 0.81415 0.75469 0.54153 0.89355 0.86402 0.84968 0.02705 0.12261 0.18798 1.17442 0.81415 0.75621 0.53022 0.91875 0.85073 0.83357 0.15737 0.07468 0.12847 1.17416 0.81435 0.72529 0.70653 0.93181 0.88428 0.93146 0.20673 0.17755 0.20766 0.51084 0.25441 0.51357 0.26597 0.50683 0.23690 0.51187 0.25712 0.51487 0.27702 0.50778 0.25856 0.50909 0.29850 0.51419 0.26899 0.50828 0.23170 0.50498 0.23225 0.51295 0.26318 0.51310 0.26415 0.50880 0.30087 0.50907 0.20726 0.51516 0.24491 0.51498 0.25057 0.51531 0.25216 0.50580 0.25257 0.50723 0.25515 0.50564 0.24887 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 O N N N N N N 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 -0.361923 -0.128305 -0.062933 -0.299111 -0.146448 -0.055567 -0.104703 -0.380972 -0.386096 -0.381941 -0.370219 0.325727 0.250112 -0.613126 -0.685227 0.284495 0.367568 0.078157 -0.364943 -0.405043 -0.229670 -0.238569 -0.759816 0.234749 0.220460 0.256272 0.231010 0.208112 0.233664 0.192408 0.216819 0.260025 0.262766 0.223865 0.222754 0.190327 0.283667 0.239924 0.234451 0.232533 0.241632 0.237623 0.245492 0.00000 -3.01154248e-01 7.93712448e-01 3.78106617e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7655 2.0174 0.9611 2.3621 -116.9234 -144.0796 -130.7398 -2.3519 1.2770 -7.2422 13.6575 -13.4986 -0.1588 -2.3519 1.2770 -7.2422 81.5594 28.4331 4.6393 -14.8399 6.6362 32.3172 20.6414 -8.0736 41.3101 -4.3544 -6122.4483 -2815.5289 -735.9528 -30.8702 -64.3320 -90.0689 159.5015 -95.1823 147.5556 -1590.3317 -1174.2410 -576.0932 -64.9591 -6.4856 -30.3974 0 -1024.0078591 9.927E-9 2.7E-5 10.1540008,-10.0359148,-0.118086,-1.7486157,0.949417,-5.3843947 C01 [X(C16H20N6O1)] -0.3011542 0.7937124 0.3781066 @ 0.000003516 0.000148282 0.000009812 0.000014019 -0.000047390 -0.000037330 -0.000010977 -0.000000081 -0.000006422 0.000041722 -0.000030190 -0.000042671 -0.000055415 -0.000164022 -0.000020061 -0.000003855 0.000045234 0.000034067 -0.000007279 0.000070608 -0.000049390 -0.000023818 0.000017451 0.000009832 -0.000020034 0.000017861 -0.000006287 -0.000019358 -0.000012206 -0.000003766 0.000006918 0.000000653 -0.000016211 0.000031090 0.000024137 0.000016677 -0.000040027 -0.000055864 0.000063165 0.000005682 0.000000803 0.000001635 0.000011787 0.000013203 0.000007126 0.000005051 0.000029593 -0.000017076 -0.000021985 -0.000025482 0.000018639 0.000037615 -0.000021562 0.000035975 0.000020641 0.000001524 0.000003606 0.000010131 -0.000004942 0.000004916 -0.000018281 -0.000013973 0.000007262 0.000008126 0.000009773 -0.000007242 0.000000541 -0.000008874 0.000000759 0.000009210 0.000001674 0.000008299 0.000005933 0.000003256 -0.000005828 0.000005717 -0.000004663 0.000000417 0.000007614 -0.000003226 -0.000008501 -0.000006417 0.000008646 0.000001285 -0.000004880 -0.000008167 -0.000007972 -0.000004048 0.000003857 0.000008490 -0.000000324 -0.000001131 -0.000000164 0.000001340 0.000008028 0.000007980 0.000009894 0.000008010 -0.000006122 0.000000446 -0.000001147 -0.000005470 0.000000670 -0.000000264 -0.000005533 -0.000001221 -0.000001442 -0.000001725 -0.000000740 -0.000003546 -0.000000141 -0.000001558 0.000000581 0.000003221 -0.000000025 -0.000005537 -0.000001832 -0.000001198 -0.000004207 0.000003237 -0.000002934 0.000013082 0.000000210 0.000002781 -0.000001815 -0.000001514 0.000003929 -0.000006524 0.000004647 292.21079999999984 AuxInfo=1/0/N:23,14,22,21,20,19,10,11,8,9,15,18,17,16,13,12,7,6,3,2,4,5,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1/rA:43O1NNNNN2N2CCCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;;s2;s2;s3s8;s3s9;s2s4s5;s4s7;s3;s13;s5;s15s16;s6s7;s16;s17;s19;s20s21;s18;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s14;s14;s14;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000130087 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H20N6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.21079999999984 0 1 AuxInfo=1/0/N:23,14,22,21,20,19,10,11,8,9,15,18,17,16,13,12,7,6,3,2,4,5,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1/rA:43O1NNNNN2N2CCCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;;s2;s2;s3s8;s3s9;s2s4s5;s4s7;s3;s13;s5;s15s16;s6s7;s16;s17;s19;s20s21;s18;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s14;s14;s14;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26787.inp" -scrdir="/scratch/" chk=000130087-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 000130087 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 16 14 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000230 0.000060 0.040217 0.012459 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.356167e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1977.9893552550 270 632 270 83 83 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 43 43 43 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 0 292.21079999999984 AuxInfo=1/0/N:23,14,22,21,20,19,10,11,8,9,15,18,17,16,13,12,7,6,3,2,4,5,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1/rA:43O1NNNNN2N2CCCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;;s2;s2;s3s8;s3s9;s2s4s5;s4s7;s3;s13;s5;s15s16;s6s7;s16;s17;s19;s20s21;s18;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s14;s14;s14;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.774740 0.000000 5.216989 2.874164 0.000000 3.659014 2.402027 4.765696 0.000000 1.364482 2.390927 5.141387 2.408209 0.000000 4.810460 2.915936 4.434212 1.421478 3.647840 0.000000 5.657027 4.571503 6.614150 2.245047 4.325464 2.325201 0.000000 4.116441 1.480731 2.481667 2.959480 3.704294 3.043246 4.718025 0.000000 2.794434 1.484752 2.483545 3.709575 3.003159 4.104294 5.930555 2.476189 0.000000 5.219987 2.485514 1.484262 3.842964 4.819342 3.364460 5.429382 1.541874 2.914016 0.000000 4.254045 2.465826 1.483329 4.409826 4.287205 4.304160 6.469402 2.892464 1.541396 2.444454 0.000000 2.369966 1.370277 4.140183 1.418216 1.369489 2.475288 3.627823 2.514362 2.508635 3.579606 3.548961 0.000000 4.374856 3.663723 6.104619 1.396035 3.062802 2.299849 1.349042 4.084996 5.003261 5.070083 5.799026 2.542491 0.000000 6.587892 4.282122 1.475287 5.936936 6.488904 5.339484 7.603706 3.811713 3.813617 2.457984 2.461037 5.467315 7.270114 0.000000 4.114235 4.316549 7.052393 2.517597 2.961693 3.718860 2.568073 4.937815 5.535070 6.149846 6.609113 3.073211 1.495940 8.338355 0.000000 2.383206 3.748079 6.449061 2.915831 1.463550 4.155554 4.224616 5.000235 4.360739 6.055429 5.519399 2.507340 3.034820 7.723393 2.548362 0.000000 3.585255 4.529878 7.301193 3.003797 2.524876 4.235561 3.514994 5.525586 5.443793 6.651019 6.557553 3.178679 2.447422 8.572589 1.524468 1.419895 0.000000 5.809818 4.161781 5.691890 2.164592 4.531323 1.362351 1.400926 4.144699 5.432290 4.492671 5.657727 3.526715 2.170280 6.509832 3.643612 4.717217 4.383887 0.000000 2.797742 4.674457 7.138215 4.153498 2.446243 5.239504 5.443367 6.062580 4.905833 6.981742 5.991414 3.608612 4.358273 8.332901 3.855508 1.413475 2.465972 5.851534 0.000000 4.712511 5.895975 8.615983 4.264686 3.796844 5.345116 4.304053 6.918108 6.724086 7.986439 7.793366 4.538604 3.536760 9.840577 2.567734 2.435438 1.414783 5.286355 2.822466 0.000000 4.151763 6.006349 8.477240 5.134882 3.748328 6.165728 5.974274 7.349359 6.299007 8.259856 7.325714 4.848115 5.043616 9.631664 4.367277 2.439997 2.843086 6.547188 1.408225 2.446253 0.000000 4.947034 6.524969 9.141358 5.181594 4.277450 6.211624 5.488917 7.720834 7.092715 8.705829 8.132822 5.227053 4.711333 10.321433 3.865207 2.817225 2.458953 6.301770 2.446173 1.411125 1.416062 0.000000 7.230727 5.361671 6.330084 3.618064 5.975640 2.503819 2.548393 5.119515 6.538614 5.097778 6.475167 4.915488 3.613723 6.865368 5.041298 6.141571 5.777829 1.496064 7.192263 6.536127 7.806078 7.510989 0.000000 4.284793 2.104031 2.757508 3.847437 4.165829 4.109008 5.578348 1.108902 2.742369 2.175890 3.309812 3.204916 4.849729 4.096049 5.485415 5.547192 6.105074 5.141904 6.584552 7.518964 7.908347 8.317959 6.126188 0.000000 4.552366 2.128278 3.434836 2.567379 3.878707 2.605623 3.915916 1.100908 3.424739 2.180266 3.877113 2.623246 3.435506 4.627002 4.384163 4.990932 5.229478 3.434464 6.209283 6.596361 7.390220 7.558368 4.406513 1.797523 0.000000 2.216580 2.123761 3.450717 3.890811 2.621654 4.455632 6.119217 3.418305 1.098867 3.911618 2.203953 2.602503 5.102031 4.650001 5.456336 3.812316 5.065870 5.744147 4.088056 6.230639 5.471721 6.406825 6.922483 3.730758 4.239370 0.000000 3.015829 2.117390 2.743700 4.477141 3.556749 4.972643 6.673330 2.748863 1.105937 3.312427 2.175305 3.214499 5.679313 4.078997 6.061199 4.978920 6.046965 6.260317 5.521263 7.353285 6.929421 7.738103 7.387604 2.549200 3.754206 1.780643 0.000000 6.154473 3.431355 2.114778 4.631323 5.764955 4.064868 5.948928 2.171582 3.894318 1.106368 3.394241 4.502648 5.723138 2.663336 6.825993 7.005427 7.493396 4.997912 8.003123 8.841377 9.271685 9.647507 5.409798 2.467411 2.534856 4.939821 4.094825 0.000000 5.483332 2.789321 2.167877 3.499662 4.857025 2.668972 4.868279 2.168237 3.358602 1.116151 2.757760 3.557662 4.709776 2.789880 5.956845 5.908978 6.420258 3.752530 6.818390 7.673120 8.005188 8.385155 4.198946 3.085063 2.458247 4.176537 4.028259 1.804431 0.000000 4.506484 2.764214 2.166876 4.140240 4.288020 3.834495 6.060847 3.320785 2.184199 2.751160 1.120347 3.517034 5.522720 2.794676 6.450181 5.315166 6.309593 5.152316 5.724957 7.451619 6.966568 7.742992 5.870161 4.012456 4.111997 2.517000 3.097728 3.764490 2.592235 0.000000 4.716880 3.416931 2.114484 5.435404 4.998522 5.377010 7.531183 3.886638 2.166084 3.395211 1.106525 4.468259 6.816046 2.658284 7.536748 6.202763 7.356622 6.731601 6.479951 8.544500 7.806866 8.747787 7.525306 4.113994 4.920148 2.543428 2.475070 4.213674 3.764831 1.801150 0.000000 5.169572 5.356328 8.028165 3.404751 4.047822 4.412067 2.696893 5.847703 6.616901 7.031461 7.651368 4.140101 2.119678 9.280461 1.100164 3.466064 2.180541 4.010072 4.644482 2.674799 4.887160 4.082602 5.241142 6.386102 5.168455 6.553663 7.134007 7.628712 6.784238 7.454696 8.602201 0.000000 3.778822 4.089381 6.869383 2.838797 2.870848 4.138788 3.303904 4.624179 5.295810 6.001845 6.508256 3.031040 2.148520 8.237464 1.108689 2.839862 2.171339 4.252286 4.170072 3.300501 4.847432 4.501489 5.677160 4.963381 4.110051 5.299202 5.631342 6.614643 6.010617 6.539320 7.404720 1.791248 0.000000 6.861616 4.870867 2.119519 6.720044 6.951633 6.235572 8.517013 4.596079 4.082507 3.409981 2.696127 6.082924 8.088667 1.104880 9.067302 8.199752 9.173482 7.462287 8.664899 10.421464 9.977658 10.788446 7.874087 4.745739 5.516674 4.795428 4.214222 3.660549 3.803700 3.141021 2.416098 10.055655 8.933739 0.000000 7.331261 4.877098 2.119780 6.460971 7.201087 5.799491 7.969282 4.090470 4.596341 2.694438 3.411816 6.095551 7.722568 1.104926 8.827377 8.471545 9.222340 6.860509 9.190908 10.527909 10.497787 11.110897 7.098578 4.236289 4.786167 5.533734 4.721837 2.422536 3.135913 3.807825 3.656679 9.718725 8.669247 1.787603 0.000000 6.923248 4.597393 2.177686 5.883198 6.660603 5.084577 7.384047 4.237088 4.249930 2.796620 2.803598 5.602393 7.195859 1.119513 8.372408 7.758254 8.559444 6.180709 8.328780 9.751923 9.549545 10.203512 6.366920 4.759171 4.913793 4.958636 4.753058 3.094318 2.666102 2.674309 3.088148 9.274940 8.418653 1.799941 1.799401 0.000000 2.506156 4.567201 6.778365 4.584647 2.609044 5.587120 6.173767 6.030990 4.461878 6.849179 5.511943 3.763492 5.062635 7.930340 4.705319 2.158944 3.440772 6.395633 1.092960 3.914344 2.191956 3.449191 7.714538 6.484912 6.367696 3.500041 5.026637 7.905422 6.767265 5.309172 5.838605 5.588337 4.884404 8.134181 8.845744 7.973996 0.000000 5.660892 6.638344 9.359332 4.782051 4.687052 5.775361 4.306946 7.514107 7.597099 8.599142 8.643328 5.276024 3.781543 10.574842 2.767623 3.427348 2.169023 5.464635 3.918441 1.096044 3.440897 2.177875 6.604445 8.118687 7.051784 7.190222 8.215418 9.379297 8.248456 8.289433 9.453948 2.415439 3.552541 11.223785 11.199103 10.462945 5.010078 0.000000 4.818158 6.810546 9.129247 6.113929 4.616439 7.078251 7.002081 8.208246 6.917904 9.044418 7.880629 5.743104 6.104069 10.224639 5.462276 3.432221 3.938156 7.505681 2.171218 3.440025 1.095092 2.182759 8.713771 8.750870 8.333052 5.991435 7.531520 10.088807 8.788711 7.499236 8.240385 5.963747 5.918508 10.479963 11.146276 10.122506 2.530151 4.348084 0.000000 6.006510 7.612009 10.205778 6.184031 5.372376 7.149967 6.256439 8.793911 8.170748 9.760320 9.181434 6.306712 5.612429 11.359124 4.741865 3.912389 3.447753 7.123147 3.439332 2.175663 2.183134 1.095174 8.240681 9.401897 8.597217 7.460019 8.821286 10.697446 9.398266 8.749807 9.778075 4.767774 5.410412 11.822941 12.157740 11.200570 4.360518 2.507199 2.518208 0.000000 7.862490 5.917313 6.842778 4.215680 6.619854 3.233548 2.866092 5.457838 7.185299 5.492353 7.165761 5.529011 4.026622 7.375520 5.376015 6.827489 6.333595 2.149437 7.977012 7.098667 8.586768 8.191049 1.104400 6.362876 4.600985 7.662943 7.936768 5.611255 4.707474 6.674387 8.240113 5.435714 5.914622 8.432450 7.460420 6.953807 8.542952 7.045271 9.542668 8.903461 0.000000 7.399887 5.281369 5.752843 3.958579 6.236919 2.609889 3.444698 4.947727 6.302247 4.602043 5.988337 5.076658 4.301827 6.093160 5.784757 6.568067 6.420077 2.144868 7.546792 7.259578 8.265447 8.135220 1.101265 5.978592 4.394960 6.755649 7.169144 4.873978 3.603442 5.337541 6.994343 6.126581 6.348546 7.102764 6.305827 5.498418 7.932210 7.447136 9.118432 8.908797 1.796740 0.000000 7.753126 6.141043 7.203181 4.214251 6.450096 3.225241 2.870915 6.074035 7.263558 6.058289 7.203819 5.539885 4.034419 7.698295 5.347440 6.385292 5.925739 2.148117 7.317471 6.464265 7.752253 7.361376 1.104273 7.106967 5.400276 7.519240 8.177216 6.440436 5.105499 6.487406 8.217041 5.423025 6.139453 8.665508 8.002413 7.108290 7.906038 6.452717 8.608973 7.976743 1.777896 1.795049 0.000000 C16H20N6O 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 0 292.21079999999984 AuxInfo=1/0/N:23,14,22,21,20,19,10,11,8,9,15,18,17,16,13,12,7,6,3,2,4,5,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1/rA:43O1NNNNN2N2CCCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;;s2;s2;s3s8;s3s9;s2s4s5;s4s7;s3;s13;s5;s15s16;s6s7;s16;s17;s19;s20s21;s18;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s14;s14;s14;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4105556 0.1933445 0.1462264 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= 15931 NPrTT= 81546 LenC2= 14027 LenP2D= 44358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.61D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 260 261 261 261 261 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1023.56129813550 -1022.43467096221 1.126627173292 -1023.29466219134 -0.859991229134 -1020.15906313201 3.135599059332 -1023.83927662193 -3.680213489924 -1023.90239588282 -0.063119260889 -1023.99644573540 -0.094049852581 -1024.00482561219 -0.008379876785 -1024.00710991107 -0.002284298877 -1024.00767757723 -0.000567666167 -1024.00774357294 -0.000065995707 -1024.00780517062 -0.000061597684 -1024.00781330151 -0.000008130887 -1024.00790816784 -0.000094866333 -1024.00791243746 -0.000004269618 -1024.00789893894 0.000013498525 -1024.00791349191 -0.000014552972 -1024.00791429155 -0.000000799648 -1024.00791430016 -0.000000008603 -1024.00791430046 -0.000000000305 -1024.00791430057 -0.000000000109 -1024.00791430054 0.000000000031 -1024.00791430 22 1.019204719696e+03 -6.340194147969e+03 2.318992158718e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241024 IEndB= 241024 NGot= 402653184 MDV= 402501971 LenX= 402501971 LenY= 402428630 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652480 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= 780000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 7.82D+02 1.59D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 5.61D+02 4.37D+00. 129 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 1.51D+00 7.50D-02. 129 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 7.54D-04 1.62D-03. 90 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.09D-07 3.34D-05. 12 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.19D-11 1.85D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 2.52D-15 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 621 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.328 10.207 243.775 9.194 7.398 147.923 523.072 35.253 564.611 16.761 8.111 271.221 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7540.400S Tue Jul 4 20:35:45 2017 -18.72214 -14.10684 -14.09979 -14.03840 -14.03647 -14.00349 -13.99090 -10.02096 -9.98588 -9.96491 -9.95689 -9.93727 -9.93639 -9.93303 -9.92536 -9.92038 -9.91855 -9.91806 -9.91712 -9.91603 -9.91561 -9.91170 -9.90201 -1.00707 -0.97539 -0.89117 -0.84808 -0.82702 -0.81479 -0.78849 -0.75230 -0.72465 -0.70403 -0.69871 -0.67050 -0.66585 -0.65190 -0.61713 -0.59420 -0.57767 -0.56903 -0.55888 -0.53809 -0.53246 -0.50899 -0.49348 -0.47472 -0.45790 -0.44389 -0.43189 -0.42277 -0.41877 -0.41698 -0.41432 -0.40785 -0.40025 -0.39434 -0.38750 -0.38622 -0.37566 -0.37220 -0.36521 -0.36095 -0.35810 -0.35001 -0.33713 -0.33207 -0.32804 -0.32489 -0.31674 -0.31432 -0.31155 -0.30491 -0.28238 -0.27575 -0.24702 -0.23995 -0.23608 -0.23225 -0.22096 -0.18035 -0.16548 -0.15267 -0.07610 -0.05432 -0.04553 -0.01336 -0.00140 0.05933 0.06205 0.07668 0.08212 0.08595 0.08847 0.09673 0.10223 0.11176 0.11464 0.12115 0.12194 0.12734 0.12913 0.13152 0.13457 0.13950 0.14110 0.14703 0.15208 0.15461 0.15810 0.16061 0.16276 0.16691 0.17122 0.17491 0.17999 0.18372 0.18950 0.19545 0.19698 0.20914 0.21304 0.21715 0.22288 0.23063 0.23529 0.23857 0.24395 0.24940 0.25615 0.25814 0.26418 0.26714 0.27722 0.28200 0.29049 0.29512 0.30250 0.31321 0.32290 0.32732 0.33285 0.33789 0.33894 0.34370 0.34576 0.35507 0.35655 0.36175 0.36564 0.36946 0.37517 0.37700 0.38461 0.39203 0.39433 0.40174 0.40889 0.41294 0.42046 0.42561 0.43084 0.44519 0.44673 0.45884 0.46463 0.46967 0.47678 0.48990 0.49429 0.50219 0.51234 0.51807 0.52184 0.52986 0.54740 0.55651 0.57070 0.58895 0.59891 0.60375 0.61046 0.61853 0.62869 0.63628 0.66501 0.67013 0.68161 0.69273 0.70222 0.73481 0.75125 0.76573 0.77879 0.79636 0.80625 0.81859 0.83272 0.84876 0.85299 0.86628 0.88664 0.90251 0.90912 0.91694 0.92980 0.93781 0.95081 0.95319 0.96390 0.97256 0.99422 0.99821 1.01618 1.02495 1.03239 1.04791 1.05294 1.06267 1.06976 1.08364 1.09378 1.09813 1.11494 1.13118 1.14777 1.15035 1.16534 1.19041 1.19753 1.20139 1.21842 1.24160 1.25250 1.27697 1.29434 1.30336 1.34829 1.36849 1.40787 1.44646 1.47649 1.48251 1.51195 1.53049 1.57879 1.69250 22.29347 22.42023 22.44898 22.49933 22.50480 22.54286 22.57028 22.57407 22.57937 22.62364 22.62681 22.64470 22.66065 22.67039 22.67904 22.77399 31.42839 31.48124 31.50523 31.52698 31.52979 31.55925 41.55689 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 O N N N N N N 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 -0.361911 -0.128012 -0.062879 -0.298964 -0.146502 -0.055611 -0.104892 -0.381231 -0.386249 -0.381841 -0.370378 0.325490 0.250493 -0.613096 -0.685369 0.284531 0.367464 0.078244 -0.364903 -0.404958 -0.229737 -0.238614 -0.759860 0.234814 0.220510 0.256281 0.231031 0.208081 0.233679 0.192438 0.216859 0.260030 0.262835 0.223854 0.222746 0.190303 0.283635 0.239895 0.234477 0.232566 0.241638 0.237627 0.245486 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N N N N N C C C C C C C C C C C C C C C C -0.361911 -0.128012 -0.062879 -0.298964 -0.146502 -0.055611 -0.104892 0.074093 0.101063 0.059919 0.038919 0.325490 0.250493 0.023808 -0.162504 0.284531 0.367464 0.078244 -0.081268 -0.165063 0.004740 -0.006049 -0.035108 0.00000 2.77107990e-01 7.34796371e-01 -4.97139482e-01 3.02327853e+02 1.02068373e+01 2.43774512e+02 9.19418192e+00 7.39822765e+00 1.47923049e+02 -6.8794 0.0004 0.0005 0.0007 5.8233 7.6416 33.7611 43.2887 53.1160 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.7091 43.2055 53.1134 68.8210 90.7340 104.4702 131.8002 144.7829 165.9156 184.6600 193.4673 210.6372 230.8980 251.1187 271.1319 296.7874 307.1328 325.3217 336.0182 354.2086 371.4582 384.5703 391.5912 423.6821 443.8620 455.9315 467.0663 495.7777 525.6615 551.4925 578.5877 592.7734 602.6392 638.8656 649.4216 666.9254 705.7023 729.4914 739.1392 767.0934 778.3844 798.5183 830.6321 831.7269 876.9535 893.8844 926.8387 935.4765 954.7239 967.4472 987.7405 999.4035 1000.1399 1021.3430 1032.0746 1039.5820 1045.2585 1050.3480 1063.2565 1070.3190 1082.5445 1102.2966 1127.5044 1143.5425 1145.9061 1153.7537 1167.0787 1170.8794 1191.2347 1199.2402 1212.3022 1230.7064 1269.6568 1277.2045 1285.5970 1290.0615 1305.9081 1311.7173 1324.1914 1342.3579 1344.9443 1359.0104 1368.8440 1387.6693 1397.6984 1402.2484 1430.8553 1440.9482 1449.6854 1450.9356 1451.4623 1454.5725 1457.6907 1462.0477 1464.3835 1473.2916 1476.3164 1482.2495 1492.1853 1503.6861 1561.4210 1590.9811 1609.9252 2852.5707 2864.6285 2904.7680 2978.5214 2982.0117 2998.3183 3010.0098 3018.7288 3027.8688 3032.1633 3076.4057 3080.1652 3099.2416 3104.0621 3118.7614 3121.8415 3129.3715 3143.3056 3162.4892 3181.3442 4.3564 4.5731 3.7224 3.3290 1.2352 2.6994 4.9059 3.7292 3.5975 4.0384 3.6222 2.7179 1.4281 3.5494 3.4839 2.6551 2.9118 3.4133 2.3515 5.9828 3.1188 5.1972 3.7632 2.5027 5.4544 3.4647 2.8096 4.3564 5.4999 4.2139 5.0724 6.4277 2.5218 4.5998 4.8128 5.6247 5.1467 4.6837 3.4618 1.8109 2.7025 3.9792 3.4583 1.6594 1.5398 3.6888 2.0653 2.6875 1.5640 2.9446 1.3363 2.3823 2.5553 2.8171 3.0759 2.7774 1.7223 1.5215 1.7743 2.3329 2.9265 1.9924 1.6283 2.4696 2.4406 1.9927 3.6466 1.0854 2.1130 1.1932 2.3163 2.6122 1.5612 1.5935 1.7581 1.7762 1.5915 3.0845 1.2574 1.7702 1.4117 1.8002 1.4946 7.7663 1.3928 4.0190 1.1619 2.2567 1.1342 1.2059 1.7762 1.0801 1.0514 1.0661 1.1131 2.3848 1.1026 1.0566 1.9207 8.0456 7.1438 7.0326 6.8988 1.0664 1.0597 1.0672 1.0678 1.0679 1.0372 1.0689 1.0734 1.0882 1.0918 1.1009 1.0978 1.0949 1.0938 1.0995 1.0976 1.0870 1.0905 1.0966 1.0969 0.0029 0.0050 0.0062 0.0093 0.0060 0.0174 0.0502 0.0461 0.0583 0.0811 0.0799 0.0710 0.0449 0.1319 0.1509 0.1378 0.1618 0.2128 0.1564 0.4423 0.2535 0.4529 0.3400 0.2647 0.6331 0.4243 0.3611 0.6309 0.8954 0.7551 1.0005 1.3307 0.5396 1.1061 1.1959 1.4740 1.5102 1.4685 1.1143 0.6278 0.9647 1.4949 1.4058 0.6763 0.6977 1.7366 1.0453 1.3857 0.8399 1.6238 0.7682 1.4019 1.5060 1.7314 1.9304 1.7685 1.1087 0.9890 1.1818 1.5746 2.0206 1.4263 1.2196 1.9028 1.8882 1.5629 2.9264 0.8767 1.7666 1.0111 2.0057 2.3311 1.4828 1.5316 1.7120 1.7417 1.5991 3.1270 1.2991 1.8794 1.5045 1.9590 1.6500 8.8112 1.6031 4.6560 1.4016 2.7607 1.4044 1.4958 2.2047 1.3464 1.3163 1.3427 1.4064 3.0498 1.4159 1.3678 2.5197 10.7182 10.2617 10.4880 10.5350 5.1124 5.1234 5.3056 5.5811 5.5952 5.4937 5.7058 5.7629 5.8783 5.9145 6.1388 6.1366 6.1962 6.2092 6.3009 6.3026 6.2721 6.3482 6.4618 6.5410 0.8833 0.8055 0.7270 0.6506 0.0802 0.8575 1.5074 2.8380 0.7289 3.6073 0.4992 2.2454 0.2157 2.8010 4.5031 11.9953 8.1055 3.4563 5.9518 5.4333 3.9968 2.7822 2.9912 2.8515 6.8597 6.1788 2.3401 0.5910 5.0159 1.3122 2.7501 3.8298 2.8796 2.1703 6.3675 3.0707 2.2240 4.3986 5.8454 60.8717 26.4916 1.7974 2.8127 1.1658 1.1227 21.0451 1.2941 12.2948 6.0396 19.2854 0.4307 17.1420 67.8421 17.3559 2.3390 22.8907 12.9210 3.6527 9.8066 3.6398 10.7522 15.3969 6.9519 53.8311 29.6676 35.2241 42.1088 2.2684 10.8418 7.6216 3.6609 0.5219 5.9185 18.1207 21.9807 32.2542 32.5935 23.0987 3.3284 46.8768 17.9292 8.6780 3.5363 0.8834 10.0040 4.3180 1.4554 6.0091 40.9206 23.3626 83.1205 1.5793 12.9113 58.3581 33.0873 37.1840 10.4140 7.7778 39.2415 55.6894 365.6449 8.9248 0.5380 47.6534 149.9689 52.0867 39.9057 11.6656 19.1326 17.5690 52.5022 51.4647 78.4750 31.3776 11.5016 16.1286 3.5797 9.2005 7.3456 1.9294 13.6095 25.5745 7.5946 8 7 7 7 7 7 7 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 0.02 -0.02 -0.14 0.00 0.00 -0.11 0.06 -0.01 0.11 -0.01 0.00 -0.07 0.00 -0.01 -0.10 -0.01 0.00 -0.07 0.01 0.01 -0.02 -0.04 -0.03 -0.01 0.01 0.02 -0.13 0.03 -0.01 0.10 0.10 0.04 -0.02 -0.01 0.00 -0.09 0.01 0.00 -0.03 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