Gaussian 09 GINC-KIMIK2029 CBGUSER 000219841 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 238.18329999999986 0 1 AuxInfo=1/0/N:16,15,12,19,17,18,13,14,10,11,9,6,8,7,2,3,5,4,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2/rA:34NNN2N2N2C3C3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s1;s3s6;s4s5;s2;s9;s9;s11;s12;s13;s14;s17s18;s10;s2;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24873.inp" -scrdir="/scratch/" chk=000219841.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219841 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 4 4 5 5 6 6 6 9 9 10 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 3 7 9 8 12 21 10 7 11 8 11 7 8 10 13 14 20 15 16 22 23 17 24 18 25 26 27 28 29 30 31 19 32 19 33 34 1.3871 1.4069 1.4419 1.3711 1.4898 1.0127 1.3448 1.3719 1.3663 1.3796 1.3782 1.4412 1.4258 1.436 1.4047 1.409 1.0782 1.4921 1.5221 1.1168 1.1167 1.397 1.0947 1.3946 1.092 1.1016 1.1019 1.1017 1.0973 1.0974 1.099 1.3975 1.0899 1.3994 1.0897 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 8 8 12 1 7 8 7 7 8 1 1 4 2 2 5 1 1 13 3 3 6 4 4 5 2 2 2 16 16 22 9 9 17 9 9 18 11 11 11 26 26 27 12 12 12 29 29 30 13 13 19 14 14 19 17 17 18 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 7 9 9 12 21 21 10 11 11 8 10 10 4 6 6 5 6 6 13 14 14 6 20 20 5 15 15 16 22 23 22 23 23 17 24 24 18 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 32 32 19 33 33 18 34 34 109.8396 120.33 129.8298 121.6749 120.0099 118.3153 108.4093 114.6257 118.8196 116.6788 105.467 137.8541 129.7922 106.1624 124.0453 118.8503 121.5467 119.603 120.0787 119.2768 120.6445 110.1215 122.5195 127.3589 126.2275 117.3989 116.3734 110.2124 108.9981 108.9853 111.203 111.2115 106.1135 119.0959 121.2825 119.6213 119.2231 120.5204 120.2564 111.9628 110.7466 111.0867 107.868 108.1088 106.8631 112.381 112.3653 110.3586 107.8452 106.7879 106.7884 120.7136 119.2812 120.0052 120.5536 119.5014 119.945 119.7692 120.1597 120.0711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 3 3 9 9 3 3 7 7 12 12 21 21 8 8 8 21 21 21 1 1 11 11 7 7 11 11 8 8 8 8 10 10 7 7 10 10 7 7 8 8 1 1 14 14 1 1 13 13 4 4 4 5 5 5 2 2 2 22 22 22 23 23 23 9 9 24 24 9 9 25 25 13 13 32 32 14 14 33 33 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 3 3 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 12 12 10 10 7 7 11 11 8 8 11 11 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 10 4 6 4 6 13 14 13 14 5 6 5 6 16 22 23 16 22 23 6 20 1 6 5 15 2 6 4 15 1 4 1 4 2 5 2 5 3 20 3 20 17 24 17 24 18 25 18 25 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 34 0.0056 179.7665 179.9299 0.0255 0.1987 -179.7057 173.9237 -6.0131 -6.3692 173.694 -0.0208 179.9728 179.9953 -0.0111 -179.43 -57.1289 58.2668 0.5541 122.8553 -121.7491 -0.0353 179.9315 -179.7998 0.0893 -0.0726 -179.877 -179.9467 0.0596 -0.0002 179.8059 179.8753 -0.0361 -0.0446 -179.9559 179.9644 -0.0421 -0.1507 179.8429 0.0502 -179.9146 -179.8431 0.1921 179.9568 0.1421 -0.1073 -179.922 179.9627 0.0844 0.0263 -179.852 -6.1833 114.2499 -127.1607 173.9929 -65.5739 53.0155 -60.9354 60.9217 179.9883 178.0727 -60.0702 58.9965 60.0458 -178.0971 -59.0305 0.1079 -179.917 179.9257 -0.0993 0.0557 -179.9783 179.9344 -0.0997 -0.0276 179.9724 179.9975 -0.0025 -0.0555 179.9445 179.9786 -0.0213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9065 LenP2D= 29244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.85D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00467 0.00502 0.00656 0.01123 0.01401 0.01657 0.01668 0.01743 0.01822 0.01857 0.01928 0.02007 0.02030 0.02058 0.02063 0.02075 0.02107 0.02109 0.02120 0.02127 0.02134 0.02569 0.03058 0.04301 0.04680 0.05402 0.05505 0.05705 0.07302 0.07516 0.08908 0.12497 0.12891 0.15980 0.15994 0.15999 0.16000 0.16000 0.16001 0.16004 0.16014 0.16036 0.16118 0.16180 0.16306 0.21862 0.21958 0.22018 0.22118 0.23441 0.23771 0.24587 0.24886 0.24995 0.25040 0.25249 0.26106 0.27836 0.30207 0.31251 0.31850 0.32020 0.32560 0.33470 0.33488 0.33525 0.33702 0.33811 0.33967 0.34265 0.34321 0.34591 0.34835 0.34946 0.35119 0.35677 0.36414 0.38589 0.39917 0.40729 0.41641 0.42801 0.43635 0.44974 0.45569 0.45640 0.45950 0.46376 0.48074 0.48446 0.50151 0.50697 0.51620 0.54222 0.54912 RFO step: Lambda=-7.98031838D-08. 1 2 0.00110061 0.00000062 0.00000040 0.00000010 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 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 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 2.66541 2.64002 2.71185 2.59155 2.78923 1.92762 2.56030 2.58800 2.58091 2.58848 2.60294 2.70204 2.71371 2.70636 2.67938 2.67876 2.05852 2.85088 2.90471 2.09129 2.08905 2.66698 2.06461 2.66406 2.06370 2.07867 2.08790 2.08742 2.08960 2.09063 2.08504 2.67096 2.07076 2.67354 2.07060 2.07006 1.93295 2.07451 2.27572 2.14923 2.06930 2.06453 1.84878 1.98384 2.07541 2.02376 1.84025 2.41917 2.23785 1.85835 2.18698 2.05980 2.13597 2.08742 2.10218 2.07597 2.10503 1.94445 2.06669 2.27205 2.20895 2.05018 2.02406 1.92441 1.90856 1.90142 1.93486 1.93773 1.85530 2.07875 2.08469 2.11975 2.08367 2.07961 2.11990 1.92405 1.92402 1.92424 1.91171 1.91359 1.86534 1.94373 1.94531 1.91985 1.89422 1.88044 1.87789 2.11028 2.07794 2.09497 2.10614 2.08137 2.09567 2.08250 2.10089 2.09979 -0.00008 -3.14065 3.14096 0.00027 -0.00180 3.14069 3.13819 -0.00299 -0.00215 3.13986 -0.00334 3.13918 -3.12784 0.01468 3.08242 -1.06908 0.95184 -0.07622 2.05547 -2.20681 -0.00016 3.14123 -3.14030 0.00024 0.00047 -3.14075 -3.13865 0.00204 -0.00165 3.13957 3.14095 0.00023 -0.00035 -3.14107 3.13927 -0.00139 -0.00275 3.13978 0.00032 -3.14103 -3.14087 0.00096 -3.14091 0.00064 0.00025 -3.14138 3.14106 -0.00037 -0.00012 -3.14155 -0.01670 2.09597 -2.13187 3.12523 -1.04529 1.01006 -1.06272 1.05548 3.13688 3.10437 -1.06061 1.02079 1.04628 -3.11871 -1.03731 -0.00019 3.14141 3.14144 -0.00014 -0.00009 3.14156 3.14134 -0.00020 -0.00001 -3.14158 3.14157 0.00000 0.00015 -3.14146 -3.14149 0.00008 0.00009 -0.00009 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00004 -0.00006 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00006 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00003 -0.00001 -0.00003 -0.00001 0.00006 0.00001 0.00002 0.00005 -0.00004 0.00001 0.00001 -0.00004 -0.00001 0.00000 -0.00004 0.00006 0.00003 0.00003 0.00003 -0.00007 0.00001 -0.00008 0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00003 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-0.00035 -0.00035 -0.00039 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00002 0.00002 0.00002 0.00000 -0.00012 -0.00014 -0.00001 -0.00002 -0.00005 -0.00006 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 0.00015 -0.00017 -0.00002 0.00003 -0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00014 -0.00003 0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00011 0.00002 0.00000 0.00002 0.00004 0.00001 0.00004 -0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00003 0.00014 -0.00017 -0.00011 0.00004 0.00006 -0.00008 -0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00002 0.00003 -0.00005 -0.00002 0.00000 0.00002 -0.00020 0.00022 -0.00002 0.00005 0.00000 -0.00004 0.00006 -0.00006 -0.00001 0.00012 -0.00005 -0.00005 0.00004 -0.00002 -0.00004 0.00005 0.00002 -0.00007 -0.00001 0.00004 -0.00003 0.00002 0.00010 0.00007 0.00001 -0.00021 0.00001 0.00005 0.00006 -0.00002 -0.00001 -0.00004 -0.00003 -0.00003 0.00005 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0.00153 0.00113 0.00121 0.00129 0.00024 0.00027 0.00026 0.00018 0.00021 0.00020 0.00025 0.00029 0.00028 0.00005 0.00000 -0.00017 -0.00021 0.00001 -0.00002 -0.00006 -0.00009 -0.00004 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00004 0.00003 2.66553 2.63990 2.71180 2.59157 2.78916 1.92760 2.56037 2.58800 2.58094 2.58839 2.60288 2.70209 2.71372 2.70629 2.67934 2.67876 2.05849 2.85083 2.90477 2.09133 2.08911 2.66695 2.06464 2.66403 2.06369 2.07866 2.08786 2.08743 2.08956 2.09058 2.08501 2.67092 2.07074 2.67352 2.07058 2.07003 1.93299 2.07465 2.27554 2.14918 2.06929 2.06458 1.84870 1.98381 2.07544 2.02372 1.84026 2.41920 2.23784 1.85835 2.18700 2.05985 2.13589 2.08744 2.10199 2.07617 2.10502 1.94448 2.06654 2.27216 2.20895 2.05012 2.02412 1.92448 1.90859 1.90144 1.93484 1.93764 1.85529 2.07877 2.08469 2.11973 2.08365 2.07963 2.11991 1.92407 1.92404 1.92425 1.91176 1.91345 1.86538 1.94374 1.94533 1.91981 1.89423 1.88044 1.87790 2.11026 2.07797 2.09495 2.10616 2.08139 2.09563 2.08251 2.10087 2.09980 0.00038 -3.14069 3.14109 -0.00032 -0.00110 3.14067 3.13678 -0.00437 -0.00417 3.13786 -0.00351 3.13907 -3.12720 0.01538 3.08294 -1.06852 0.95241 -0.07651 2.05521 -2.20705 -0.00028 3.14092 -3.14102 0.00036 0.00053 -3.14096 -3.13859 0.00205 -0.00178 3.13972 3.14142 -0.00001 0.00014 -3.14128 3.13936 -0.00123 -0.00269 3.13990 0.00009 -3.14106 -3.14107 0.00097 -3.14091 0.00086 0.00023 -3.14118 3.14102 -0.00034 -0.00012 -3.14148 -0.01533 2.09743 -2.13034 3.12636 -1.04408 1.01134 -1.06248 1.05575 3.13715 3.10455 -1.06040 1.02099 1.04653 -3.11842 -1.03703 -0.00015 3.14142 3.14127 -0.00035 -0.00008 3.14154 3.14128 -0.00029 -0.00005 3.14158 3.14157 0.00001 0.00016 -3.14146 -3.14145 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000016 0.005235 0.001101 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.554569e-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 1 1 1 2 2 2 3 4 4 5 5 6 6 6 9 9 10 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 3 7 9 8 12 21 10 7 11 8 11 7 8 10 13 14 20 15 16 22 23 17 24 18 25 26 27 28 29 30 31 19 32 19 33 34 1.4105 1.397 1.435 1.3714 1.476 1.0201 1.3549 1.3695 1.3658 1.3698 1.3774 1.4299 1.436 1.4321 1.4179 1.4175 1.0893 1.5086 1.5371 1.1067 1.1055 1.4113 1.0925 1.4098 1.0921 1.1 1.1049 1.1046 1.1058 1.1063 1.1034 1.4134 1.0958 1.4148 1.0957 1.0954 -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 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 3 3 7 8 8 12 1 7 8 7 7 8 1 1 4 2 2 5 1 1 13 3 3 6 4 4 5 2 2 2 16 16 22 9 9 17 9 9 18 11 11 11 26 26 27 12 12 12 29 29 30 13 13 19 14 14 19 17 17 18 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 7 9 9 12 21 21 10 11 11 8 10 10 4 6 6 5 6 6 13 14 14 6 20 20 5 15 15 16 22 23 22 23 23 17 24 24 18 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 32 32 19 33 33 18 34 34 110.7501 118.8605 130.3894 123.142 118.5621 118.2889 105.9272 113.6658 118.9123 115.9532 105.4385 138.6083 128.2196 106.4754 125.3049 118.0176 122.382 119.6004 120.4463 118.9446 120.6091 111.4088 118.4126 130.1786 126.5633 117.4669 115.9698 110.2608 109.3526 108.9433 110.8596 111.0236 106.3008 119.1034 119.4437 121.4529 119.3856 119.153 121.4614 110.2402 110.238 110.2506 109.5327 109.6409 106.8763 111.3675 111.4581 109.9992 108.5307 107.7415 107.5952 120.9103 119.057 120.0327 120.6732 119.254 120.0728 119.3184 120.3722 120.3094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 9 3 3 9 9 3 3 7 7 12 12 21 21 8 8 8 21 21 21 1 1 11 11 7 7 11 11 8 8 8 8 10 10 7 7 10 10 7 7 8 8 1 1 14 14 1 1 13 13 4 4 4 5 5 5 2 2 2 22 22 22 23 23 23 9 9 24 24 9 9 25 25 13 13 32 32 14 14 33 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 3 3 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 12 12 10 10 7 7 11 11 8 8 11 11 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 10 4 6 4 6 13 14 13 14 5 6 5 6 16 22 23 16 22 23 6 20 1 6 5 15 2 6 4 15 1 4 1 4 2 5 2 5 3 20 3 20 17 24 17 24 18 25 18 25 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 -0.0044 -179.9458 179.964 0.0157 -0.1034 179.9483 179.8048 -0.1711 -0.1232 179.9009 -0.1912 179.8615 -179.2118 0.8409 176.6096 -61.2536 54.5362 -4.3673 117.7695 -126.4407 -0.009 179.979 -179.9257 0.0136 0.0271 -179.9516 -179.8316 0.1172 -0.0946 179.8843 179.9632 0.013 -0.02 -179.9703 179.867 -0.0795 -0.1574 179.8962 0.0184 -179.9678 -179.9588 0.055 -179.9609 0.0367 0.0146 -179.9877 179.9693 -0.0214 -0.0066 -179.9973 -0.9568 120.0901 -122.1471 179.0623 -59.8909 57.872 -60.8893 60.4746 179.7301 177.8674 -60.7686 58.4869 59.9473 -178.6888 -59.4332 -0.011 179.9896 179.9913 -0.008 -0.0051 179.9979 179.9854 -0.0117 -0.0004 180.0008 179.9989 0.0002 0.0086 -179.9927 -179.9944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.18329999999986 AuxInfo=1/0/N:16,15,12,19,17,18,13,14,10,11,9,6,8,7,2,3,5,4,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2/rA:34NNN2N2N2C3C3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s1;s3s6;s4s5;s2;s9;s9;s11;s12;s13;s14;s17s18;s10;s2;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.717597 0.000000 1.387117 4.475969 0.000000 2.516411 4.223226 3.627495 0.000000 4.141092 2.368304 4.625343 2.447843 0.000000 2.277144 2.440960 2.280255 2.484606 2.424786 0.000000 1.406918 3.717319 2.286523 1.371940 2.755789 1.441218 0.000000 3.606637 1.371108 3.696323 2.852747 1.379641 1.425761 2.440307 0.000000 1.441910 6.135861 2.454225 3.208966 5.301346 3.697273 2.580167 4.965666 0.000000 2.216061 3.214389 1.344842 3.615848 3.839403 1.436042 2.289806 2.670418 3.578361 0.000000 3.670367 3.622305 4.539469 1.366257 1.378244 2.748524 2.304556 2.374068 4.545769 4.140270 0.000000 6.076588 1.489778 5.946758 5.137509 2.819724 3.817201 4.936378 2.498911 7.458673 4.702238 4.197772 0.000000 2.466314 6.768630 3.729276 3.057762 5.454467 4.426079 3.052744 5.470522 1.404736 4.676702 4.404558 7.945180 0.000000 2.459977 7.095671 2.834458 4.594443 6.563856 4.682678 3.809361 6.053929 1.409007 4.160126 5.910244 8.498841 2.444648 0.000000 4.950145 4.807051 5.954602 2.443244 2.439906 4.240197 3.674672 3.715273 5.579154 5.629410 1.492141 5.025651 5.099985 6.981192 0.000000 7.173529 2.470447 6.798536 6.552616 4.317640 4.902616 6.179853 3.770773 8.599846 5.471172 5.694193 1.522094 9.228279 9.512517 6.545828 0.000000 3.737804 8.163723 4.867854 4.379578 6.809550 5.805812 4.447070 6.866847 2.415277 5.945517 5.691611 9.338792 1.397031 2.802273 6.206668 10.624697 0.000000 3.733223 8.432613 4.228037 5.550914 7.716758 6.000581 4.990749 7.334105 2.418460 5.551421 6.910446 9.807831 2.805895 1.394616 7.810634 10.868291 2.419395 0.000000 4.235890 8.908008 5.074313 5.470081 7.828702 6.478172 5.253911 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11.245440 1.095799 3.436447 2.179188 7.865808 9.185437 9.896274 9.818927 2.513733 5.013757 5.380983 6.888889 6.917663 11.415390 11.476689 12.056011 0.000000 4.622208 9.251711 4.839160 6.584544 8.680993 6.826140 5.947377 8.210951 3.431439 6.193743 7.934847 10.657580 3.926954 2.167429 8.892659 11.641883 3.436421 1.095716 2.180779 6.795480 9.143923 10.919804 10.885618 5.019347 2.515310 8.459727 9.576087 9.596355 11.587640 11.609714 12.666237 4.346221 0.000000 5.357492 10.030990 6.152198 6.478084 8.874481 7.588802 6.361740 8.790522 3.922549 7.410520 7.816115 11.293194 3.449113 3.446260 8.381164 12.500565 2.182517 2.183075 1.095428 8.253885 10.171685 11.421887 11.363786 4.360874 4.359113 7.675049 9.062665 9.088759 12.557373 12.602252 13.428989 2.515722 2.516671 0.000000 0.8991333 0.1919893 0.1586927 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9064 LenP2D= 29242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.19D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -814.856930261328 -814.899196592832 -0.042266331504 -815.097695004780 -0.198498411948 -815.093049444858 0.004645559922 -815.165571789168 -0.072522344310 -815.170047819718 -0.004476030550 -815.170670835352 -0.000623015634 -815.170744048668 -0.000073213316 -815.170754791080 -0.000010742412 -815.170809580058 -0.000054788979 -815.170809458174 0.000000121884 -815.170809859177 -0.000000401003 -815.170809922676 -0.000000063499 -815.170809941574 -0.000000018897 -815.170809942911 -0.000000001338 -815.170809943035 -0.000000000124 -815.170809943028 0.000000000007 -815.170809943019 0.000000000009 -815.170809943 18 8.114836084681e+02 -4.543119543050e+03 1.592965256438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33766251e+00 4.95904176e-01 -2.44821537e-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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007627447 -0.014387120 0.000519652 0.010107328 -0.016182394 0.001054747 -0.012702291 0.022386720 -0.000866830 -0.006463052 0.002821926 -0.000384086 0.002205200 0.006363646 -0.000401783 -0.013142804 -0.001543603 0.000113389 0.010544953 -0.000505808 -0.000300806 -0.000147899 -0.006226645 0.000049297 0.013660298 0.006690038 0.000037279 0.004615273 -0.019629352 0.001298934 -0.002260793 0.012244098 0.000229813 -0.008338674 -0.006591280 0.000281206 0.008796629 -0.011198156 -0.000959652 0.007165552 0.009846324 0.000095021 -0.000827580 -0.012377562 0.001549943 0.006111515 0.001094300 0.000043991 -0.003001395 -0.007701454 -0.000217438 -0.006693888 0.005756875 0.000376817 -0.011340316 -0.002380372 0.000194333 -0.001938957 0.009614581 -0.000572798 -0.001399102 0.005625263 -0.000296974 -0.000911279 0.003709883 -0.005392112 -0.000896068 0.004067126 0.004899826 0.001928462 0.003700363 0.000637290 0.002926347 -0.000741098 -0.000173477 -0.001077638 0.003461829 -0.000505225 0.002275186 -0.000052967 -0.001984773 0.002456816 0.000936705 0.000828294 -0.001525321 0.002461947 -0.005384288 -0.001659176 0.002932147 0.005040795 0.002515042 -0.002443683 0.000126004 -0.000904969 -0.003713436 -0.000235776 -0.002461958 0.003128824 0.000228719 -0.005242886 -0.001167664 0.000070669 0.022386720 0.006158301 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -815.174976298901 -815.175024089125 -0.000047790223 -815.175023831949 0.000000257176 -815.175024214760 -0.000000382812 -815.175024296594 -0.000000081834 -815.175024302250 -0.000000005657 -815.175024302600 -0.000000000350 -815.175024302599 0.000000000001 -815.175024302626 -0.000000000027 -815.175024303 9 8.112618215487e+02 -4.539260063199e+03 1.591155403762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.083931 -14.037391 -14.034439 -13.997780 -13.991874 -9.996585 -9.978060 -9.973481 -9.950525 -9.942421 -9.940457 -9.924095 -9.906961 -9.903083 -9.902162 -9.900413 -9.899874 -9.896776 -9.885691 -0.973688 -0.911788 -0.872025 -0.808195 -0.795026 -0.752504 -0.738438 -0.697135 -0.672029 -0.667901 -0.661212 -0.609302 -0.580626 -0.574769 -0.573150 -0.536127 -0.525734 -0.504032 -0.479945 -0.462456 -0.450641 -0.432742 -0.430943 -0.419366 -0.415482 -0.404284 -0.385918 -0.383908 -0.380882 -0.367723 -0.363293 -0.356618 -0.351514 -0.342913 -0.340045 -0.329677 -0.316038 -0.315387 -0.299832 -0.299766 -0.262183 -0.255775 -0.243312 -0.237719 -0.221604 -0.205519 -0.202508 -0.192301 -0.073230 -0.048120 -0.033771 -0.019748 0.008162 0.040379 0.077820 0.089469 0.094761 0.096862 0.105739 0.113395 0.113943 0.116663 0.122768 0.135553 0.142703 0.144482 0.148164 0.155921 0.158723 0.164442 0.171884 0.178892 0.181491 0.187954 0.190086 0.190668 0.203811 0.216611 0.223983 0.232218 0.237925 0.243955 0.247165 0.254726 0.259436 0.263632 0.271948 0.273458 0.275934 0.279183 0.282191 0.290293 0.291148 0.298635 0.308375 0.309496 0.328555 0.332883 0.333692 0.338918 0.352134 0.357523 0.364802 0.372246 0.380003 0.388699 0.392640 0.393979 0.395496 0.405551 0.415228 0.417572 0.418948 0.426455 0.436656 0.440283 0.445058 0.464959 0.471936 0.478262 0.484448 0.520053 0.523194 0.528945 0.544858 0.571244 0.572966 0.580884 0.596257 0.600550 0.615264 0.623749 0.629012 0.640529 0.649082 0.671841 0.699158 0.704973 0.723912 0.727985 0.747420 0.757532 0.767369 0.808420 0.846136 0.863914 0.876603 0.894185 0.904772 0.920999 0.926104 0.946047 0.962978 0.965714 0.976311 0.997685 1.012905 1.031583 1.039820 1.052471 1.068349 1.070874 1.077392 1.088361 1.111763 1.139295 1.153105 1.159133 1.163338 1.177993 1.198006 1.242483 1.253374 1.299947 1.330322 1.385978 1.412162 1.432050 1.480101 1.501072 1.519908 1.562737 22.299053 22.364485 22.468812 22.519873 22.561508 22.565546 22.582805 22.605628 22.616139 22.636849 22.644807 22.689143 22.733234 22.779579 31.470467 31.493970 31.509406 31.548127 31.575820 22.044806 22.045434 22.048011 22.045222 22.045364 15.955722 15.953064 15.957174 15.956239 15.959517 15.953388 15.951054 15.956890 15.955872 15.955710 15.956129 15.954347 15.954073 15.955086 1.883660 1.835404 1.908323 1.948688 1.856942 1.720820 1.758870 1.571351 1.604791 1.727039 1.597080 1.662823 1.526485 1.549957 1.613551 1.583507 1.651251 1.385292 1.576417 1.587921 1.433932 1.331956 1.101832 1.105308 1.463900 1.398866 1.438580 1.103670 1.333036 1.223178 1.491595 1.106270 1.325445 1.164604 1.151350 1.055346 1.126156 1.425399 1.311745 1.375791 1.320435 1.996958 1.523509 1.991820 1.142524 1.523463 1.919279 1.591688 1.760063 1.763450 1.392837 1.702637 1.920381 1.297210 1.116302 2.307991 1.345791 2.038619 1.177320 1.397110 1.841503 1.287038 1.299786 1.262332 1.412176 1.336741 1.019191 1.058526 1.539428 1.424920 1.919444 1.369126 1.642131 1.311526 1.266058 1.047344 1.703461 1.490209 1.509510 1.132710 1.487949 1.558446 1.583237 1.302305 1.366046 1.577714 1.296241 1.240406 1.801076 1.753156 1.592902 1.649298 1.411045 1.695770 1.517965 1.334832 1.909757 1.504760 1.355449 1.339831 1.755963 2.036451 1.883744 1.768246 1.426102 1.897942 2.599531 1.541712 1.889493 2.048487 1.432827 2.295875 2.109281 2.075702 1.524873 2.389991 2.551996 2.748178 2.900825 1.523617 1.902262 2.316482 1.664138 2.334301 2.886353 2.117632 2.454568 3.143923 2.089888 2.111943 2.444036 2.083791 3.283107 2.037570 2.272594 2.417156 2.137619 2.391879 2.123447 2.745089 2.441141 2.350921 2.243427 2.435704 2.716612 2.889118 2.758357 2.777284 2.862217 2.930235 2.887430 2.825170 2.786838 2.878497 2.838296 2.794331 2.735457 2.747868 2.730688 2.511102 2.654498 2.550993 2.886468 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5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15925 0.83090 0.83091 0.75869 0.99500 0.92274 1.13687 0.15869 0.08269 0.40634 1.15911 0.83117 0.82016 0.72578 0.95584 0.97491 1.18836 0.09543 0.15264 0.47353 1.16007 0.83001 0.91188 0.81877 1.02607 0.89177 0.90065 0.07984 0.09055 0.29833 1.15972 0.83030 0.88236 0.75355 1.06535 0.97547 0.90219 0.16858 0.03190 0.31307 1.15967 0.83039 0.87749 0.74654 1.09510 0.95119 0.90797 0.21405 -0.01828 0.32205 1.17417 0.81396 0.74248 0.45150 0.90726 0.90025 0.86558 -0.04485 -0.06317 0.26277 1.17428 0.81400 0.76571 0.27958 0.86248 0.89507 0.83235 0.06189 -0.02237 0.19821 1.17439 0.81399 0.77558 0.24548 0.89185 0.88840 0.77549 0.02608 0.02209 0.18061 1.17437 0.81407 0.76628 0.30924 0.79724 0.95739 0.82412 -0.08570 -0.16682 0.20938 1.17432 0.81410 0.75821 0.55002 0.85846 0.94783 0.81032 0.11620 0.15940 0.24007 1.17451 0.81411 0.78354 0.33878 0.84668 0.92784 0.73967 0.20506 -0.06656 0.21180 1.17431 0.81433 0.73556 0.60470 0.76448 0.89975 0.96821 0.03366 0.09060 0.21868 1.17435 0.81406 0.75219 0.55672 0.94701 0.92178 0.75943 0.05727 0.13663 0.23691 1.17435 0.81407 0.75108 0.55301 0.91371 0.94560 0.76554 0.04792 0.20203 0.23653 1.17419 0.81429 0.72786 0.70343 0.94852 0.86170 0.92796 0.22513 0.15563 0.21374 1.17422 0.81436 0.72217 0.70153 0.89886 0.89233 0.92432 0.18966 0.18983 0.21360 1.17441 0.81412 0.75459 0.53628 0.91466 0.93775 0.75194 -0.02018 0.11569 0.24912 1.17442 0.81414 0.75503 0.52775 0.92346 0.92769 0.75303 0.04533 0.03434 0.24964 1.17441 0.81417 0.75497 0.53119 0.93657 0.90964 0.75899 0.14030 -0.02100 0.24911 0.51360 0.22821 0.49665 0.18720 0.51220 0.25193 0.51163 0.24799 0.50597 0.17682 0.51070 0.20378 0.50863 0.24926 0.50574 0.25762 0.50580 0.25741 0.50932 0.26751 0.50953 0.27159 0.50867 0.25628 0.51592 0.25937 0.51600 0.25769 0.51592 0.25704 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 N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.282096 -0.376927 -0.007943 -0.082484 -0.086173 -0.009964 0.138799 0.206044 0.400420 -0.428921 0.024578 -0.304276 -0.356365 -0.403837 -0.752459 -0.720884 -0.228386 -0.204809 -0.248350 0.258186 0.316152 0.235875 0.240381 0.317211 0.285524 0.242105 0.236646 0.236791 0.223171 0.218883 0.235052 0.224708 0.226307 0.227041 0.00000 1.46334312e+00 4.99470058e-01 -7.25663228e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7194 1.2695 -0.0184 3.9302 -86.2859 -104.0000 -116.1844 9.4502 -0.1403 -0.1794 15.8709 -1.8432 -14.0277 9.4502 -0.1403 -0.1794 13.5134 -0.1541 3.8308 -0.7860 33.6371 -0.1132 6.7111 -0.6830 1.1856 0.5004 -6194.9393 -1548.3352 -143.0810 111.0312 -6.1907 43.7769 20.1865 -10.2092 22.4806 -1367.1562 -1310.8175 -305.7020 4.2345 -3.0178 -2.3891 0 -815.1750243 6.305E-9 2.765E-5 11.7996215,-1.3704033,-10.4292182,7.0260174,-0.1042791,-0.1333884 C01 [X(C14H15N5)] 1.4633431 0.4994701 -0.0072566 @ 0.000044620 -0.000140416 -0.000043325 0.000016351 0.000052264 -0.000009408 0.000014662 0.000106607 0.000003850 -0.000006200 -0.000019716 0.000008650 -0.000015641 0.000045590 0.000002070 0.000027108 0.000025986 -0.000022569 -0.000103741 0.000032421 0.000071402 -0.000008606 -0.000079295 0.000002897 0.000004653 0.000016325 -0.000002754 0.000010522 -0.000027706 0.000008418 0.000024319 -0.000014742 -0.000023934 -0.000017221 0.000023324 0.000015584 0.000028162 0.000033506 -0.000012177 0.000001643 -0.000008256 0.000011818 0.000002025 0.000053776 -0.000007863 -0.000007535 0.000003929 0.000006801 -0.000001836 -0.000024519 0.000002859 -0.000001291 0.000002724 0.000000308 -0.000005778 -0.000005944 -0.000000474 -0.000006236 0.000000638 -0.000002455 -0.000002374 -0.000011112 -0.000000439 -0.000007097 -0.000003369 -0.000001301 0.000012684 -0.000008611 -0.000013805 0.000002004 -0.000013096 0.000001192 -0.000008964 -0.000004791 -0.000001360 0.000008933 -0.000011173 0.000002838 -0.000000856 -0.000003278 0.000004914 -0.000009139 -0.000012934 0.000006587 0.000005072 0.000002851 0.000005507 0.000004074 -0.000001667 -0.000008663 -0.000005238 0.000004352 -0.000006002 -0.000002090 0.000003388 0.000000186 -0.000000804 -0.000011365 0.000000491 0.000003814 -0.000005691 0.000000157 238.18329999999986 AuxInfo=1/0/N:16,15,12,19,17,18,13,14,10,11,9,6,8,7,2,3,5,4,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2/rA:34NNN2N2N2C3C3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s1;s3s6;s4s5;s2;s9;s9;s11;s12;s13;s14;s17s18;s10;s2;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000219841 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H15N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 238.18329999999986 0 1 AuxInfo=1/0/N:16,15,12,19,17,18,13,14,10,11,9,6,8,7,2,3,5,4,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2/rA:34NNN2N2N2C3C3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s1;s3s6;s4s5;s2;s9;s9;s11;s12;s13;s14;s17s18;s10;s2;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23955.inp" -scrdir="/scratch/" chk=000219841-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219841 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000140 0.000031 0.041761 0.009583 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.848991e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1321.6677924187 220 516 220 67 67 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 34 34 34 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 0 238.18329999999986 AuxInfo=1/0/N:16,15,12,19,17,18,13,14,10,11,9,6,8,7,2,3,5,4,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2/rA:34NNN2N2N2C3C3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s1;s3s6;s4s5;s2;s9;s9;s11;s12;s13;s14;s17s18;s10;s2;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.724920 0.000000 1.410473 4.526771 0.000000 2.488907 4.225246 3.642180 0.000000 4.118582 2.349843 4.647206 2.450287 0.000000 2.264787 2.460150 2.302866 2.486657 2.425216 0.000000 1.397040 3.713648 2.310286 1.369509 2.740023 1.429860 0.000000 3.598098 1.371390 3.729893 2.855080 1.369763 1.436035 2.429798 0.000000 1.435049 6.135082 2.450056 3.174252 5.272980 3.679447 2.570846 4.950406 0.000000 2.207685 3.251770 1.354854 3.607487 3.837699 1.432143 2.277231 2.683095 3.560495 0.000000 3.640758 3.608447 4.554315 1.365759 1.377418 2.745368 2.289635 2.365987 4.510551 4.130609 0.000000 6.075467 1.475995 5.986461 5.146256 2.821904 3.831835 4.931454 2.504507 7.449862 4.726403 4.199031 0.000000 2.476250 6.775551 3.751454 3.029368 5.434549 4.427810 3.062872 5.467039 1.417868 4.680160 4.374354 7.944803 0.000000 2.457190 7.101436 2.801899 4.571201 6.543737 4.664139 3.803898 6.043609 1.417541 4.133898 5.886023 8.495884 2.463038 0.000000 4.937249 4.795601 5.985726 2.458028 2.448085 4.253366 3.679956 3.717685 5.558281 5.636344 1.508620 5.026247 5.073683 6.973614 0.000000 7.178719 2.472363 6.836875 6.569168 4.330297 4.918876 6.180003 3.782939 8.597946 5.496876 5.705772 1.537108 9.238002 9.513158 6.559875 0.000000 3.757609 8.184987 4.888825 4.372105 6.807280 5.819647 4.471449 6.878277 2.438994 5.956286 5.681538 9.353474 1.411304 2.826120 6.198695 10.648684 0.000000 3.745984 8.453857 4.211641 5.543683 7.713765 5.999745 5.003963 7.340544 2.440904 5.541299 6.902966 9.821133 2.831249 1.409760 7.817137 10.885415 2.440833 0.000000 4.262074 8.940669 5.085145 5.473892 7.837791 6.495465 5.283792 7.709784 2.827121 6.326369 6.827615 10.213847 2.457419 2.454377 7.493935 11.409337 1.413414 1.414778 0.000000 3.235001 3.339304 2.103983 4.650585 4.519326 2.291435 3.348829 3.214406 4.509305 1.089321 5.034874 4.775468 5.709106 4.868706 6.541333 5.244836 6.938577 6.271548 7.189056 0.000000 4.814346 1.020055 4.313328 4.824400 3.270178 2.647244 4.052107 2.063704 6.249393 2.962521 4.424385 2.155489 7.074789 7.044970 5.711739 2.551827 8.463187 8.438003 9.076306 2.726567 0.000000 6.334548 2.117981 6.373689 5.174333 2.825742 4.177780 5.126887 2.824271 7.656251 5.180997 4.126650 1.106666 8.042867 8.762165 4.775224 2.190624 9.434068 10.048330 10.358585 5.326189 2.860406 0.000000 6.292696 2.111880 6.356219 5.092856 2.729951 4.143438 5.070530 2.774699 7.607625 5.173240 4.028558 1.105479 7.976291 8.726383 4.660719 2.191803 9.366317 10.006637 10.302381 5.341221 2.896607 1.770186 0.000000 2.697289 6.332664 4.099471 2.252943 4.702421 4.172310 2.742458 4.973735 2.174159 4.755574 3.510740 7.368437 1.092546 3.446736 4.040339 8.747956 2.189651 3.923674 3.453984 5.836306 6.776758 7.398453 7.320275 0.000000 2.661242 6.927819 2.412212 5.066551 6.741259 4.598181 4.054895 6.030197 2.170314 3.754377 6.291539 8.376361 3.444299 1.092062 7.521453 9.247633 3.918013 2.187939 3.451576 4.285273 6.716661 8.714167 8.692616 4.335488 0.000000 4.950782 5.706414 6.165968 2.525577 3.371364 4.768643 3.886663 4.514477 5.286611 6.053651 2.152697 6.068460 4.545890 6.694043 1.099987 7.603562 5.507667 7.366555 6.867676 7.043147 6.564451 5.827940 5.722208 3.459515 7.378109 0.000000 5.588872 4.965786 6.569565 3.187004 2.745931 4.738779 4.313402 4.041829 6.252062 6.131651 2.156352 5.003029 5.788264 7.653683 1.104870 6.488332 6.893918 8.507347 8.186305 6.977006 5.917574 4.867912 4.409290 4.767246 8.174199 1.800943 0.000000 5.601138 4.951970 6.577810 3.199035 2.731875 4.739077 4.322112 4.032863 6.270063 6.133973 2.156318 4.980455 5.811668 7.671134 1.104614 6.489924 6.920058 8.528266 8.210951 6.976641 5.902526 4.495453 4.714627 4.792054 8.188294 1.801934 1.774689 0.000000 7.238490 2.756509 6.787193 6.839609 4.744072 5.036375 6.340453 4.054982 8.657676 5.453348 6.080846 2.196358 9.375039 9.494947 7.017136 1.105770 10.773618 10.876493 11.466768 5.097092 2.610247 3.115443 2.553538 8.951192 9.166017 8.028970 6.863352 7.102145 0.000000 7.266495 2.754851 6.792892 6.896734 4.798725 5.056731 6.379126 4.083938 8.692310 5.449746 6.144902 2.197907 9.425425 9.518258 7.095049 1.106311 10.826163 10.905629 11.509481 5.068427 2.558579 2.558506 3.117287 9.010386 9.175627 8.105291 7.172314 6.958095 1.795615 0.000000 8.150039 3.427401 7.887515 7.319684 4.955828 5.885758 7.074287 4.646366 9.552651 6.558537 6.322610 2.177192 10.107945 10.523318 6.977540 1.103356 11.518213 11.880399 12.343542 6.343072 3.636127 2.520481 2.528362 9.544376 10.299622 8.059355 6.807755 6.803079 1.784288 1.783060 0.000000 4.639128 8.810853 5.864516 4.761515 7.205792 6.542780 5.136954 7.464471 3.429151 6.845474 5.966038 9.880290 2.166742 3.921907 6.220115 11.245440 1.095799 3.436447 2.179189 7.865808 9.185437 9.896274 9.818926 2.513733 5.013757 5.380982 6.888889 6.917663 11.415390 11.476689 12.056011 0.000000 4.622208 9.251711 4.839160 6.584544 8.680993 6.826140 5.947377 8.210950 3.431439 6.193743 7.934847 10.657579 3.926954 2.167429 8.892659 11.641883 3.436422 1.095716 2.180778 6.795480 9.143922 10.919804 10.885617 5.019347 2.515309 8.459727 9.576087 9.596355 11.587640 11.609714 12.666237 4.346221 0.000000 5.357493 10.030990 6.152197 6.478084 8.874481 7.588802 6.361740 8.790521 3.922549 7.410520 7.816115 11.293193 3.449113 3.446260 8.381164 12.500565 2.182517 2.183075 1.095428 8.253885 10.171685 11.421888 11.363786 4.360874 4.359113 7.675048 9.062665 9.088759 12.557373 12.602252 13.428988 2.515722 2.516671 0.000000 C14H15N5 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 0 238.18329999999986 AuxInfo=1/0/N:16,15,12,19,17,18,13,14,10,11,9,6,8,7,2,3,5,4,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2/rA:34NNN2N2N2C3C3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s1;s3s6;s4s5;s2;s9;s9;s11;s12;s13;s14;s17s18;s10;s2;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8991331 0.1919893 0.1586927 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= 10440 NPrTT= 53745 LenC2= 9064 LenP2D= 29242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.19D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 209 209 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -814.871999912893 -814.914443320322 -0.042443407429 -815.105595721532 -0.191152401209 -815.097776328161 0.007819393371 -815.165698358602 -0.067922030441 -815.174052717885 -0.008354359283 -815.174893875076 -0.000841157192 -815.174983795731 -0.000089920654 -815.174995529912 -0.000011734181 -815.175021902481 -0.000026372568 -815.175021434626 0.000000467855 -815.175022203636 -0.000000769010 -815.175022231717 -0.000000028082 -815.175022249581 -0.000000017863 -815.175022251840 -0.000000002259 -815.175022251983 -0.000000000144 -815.175022252005 -0.000000000022 -815.175022252009 -0.000000000004 -815.175022252 18 8.112618106789e+02 -4.539259989131e+03 1.591155363782e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907193. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 7.26D+02 1.89D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 2.40D+02 2.81D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.01D+00 1.21D-01. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 4.78D-04 2.08D-03. 73 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.35D-07 3.05D-05. 16 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.03D-11 2.68D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.63D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 499 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.682 0.153 201.880 -0.579 0.368 85.725 547.653 4.387 426.160 -1.533 1.250 135.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2346.300S 2017-11-27T17:28:36.000+01:00 -14.08393 -14.03739 -14.03444 -13.99778 -13.99187 -9.99658 -9.97806 -9.97348 -9.95053 -9.94242 -9.94046 -9.92410 -9.90696 -9.90308 -9.90216 -9.90041 -9.89987 -9.89678 -9.88569 -0.97369 -0.91179 -0.87202 -0.80820 -0.79503 -0.75250 -0.73844 -0.69713 -0.67203 -0.66790 -0.66121 -0.60930 -0.58063 -0.57477 -0.57315 -0.53613 -0.52573 -0.50403 -0.47995 -0.46246 -0.45064 -0.43274 -0.43094 -0.41937 -0.41548 -0.40428 -0.38592 -0.38391 -0.38088 -0.36772 -0.36329 -0.35662 -0.35151 -0.34291 -0.34005 -0.32968 -0.31604 -0.31539 -0.29983 -0.29977 -0.26218 -0.25578 -0.24331 -0.23772 -0.22160 -0.20552 -0.20251 -0.19230 -0.07323 -0.04812 -0.03377 -0.01975 0.00816 0.04038 0.07782 0.08947 0.09476 0.09686 0.10574 0.11339 0.11394 0.11666 0.12277 0.13555 0.14270 0.14448 0.14817 0.15592 0.15872 0.16444 0.17188 0.17889 0.18149 0.18796 0.19009 0.19067 0.20381 0.21661 0.22398 0.23222 0.23792 0.24396 0.24717 0.25473 0.25943 0.26363 0.27195 0.27345 0.27594 0.27918 0.28219 0.29029 0.29114 0.29864 0.30837 0.30950 0.32856 0.33288 0.33370 0.33892 0.35213 0.35752 0.36480 0.37225 0.38000 0.38870 0.39264 0.39398 0.39549 0.40555 0.41523 0.41757 0.41895 0.42645 0.43665 0.44028 0.44506 0.46496 0.47194 0.47826 0.48445 0.52005 0.52319 0.52895 0.54486 0.57125 0.57296 0.58088 0.59626 0.60055 0.61526 0.62375 0.62901 0.64053 0.64908 0.67184 0.69916 0.70497 0.72391 0.72799 0.74742 0.75753 0.76737 0.80842 0.84614 0.86391 0.87660 0.89419 0.90477 0.92100 0.92610 0.94604 0.96298 0.96571 0.97631 0.99768 1.01290 1.03158 1.03982 1.05247 1.06835 1.07088 1.07739 1.08836 1.11176 1.13929 1.15310 1.15913 1.16334 1.17799 1.19800 1.24248 1.25337 1.29995 1.33032 1.38598 1.41216 1.43205 1.48010 1.50107 1.51991 1.56273 22.29905 22.36448 22.46881 22.51987 22.56151 22.56555 22.58281 22.60563 22.61614 22.63685 22.64481 22.68914 22.73323 22.77958 31.47047 31.49397 31.50941 31.54813 31.57582 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 N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.282093 -0.376918 -0.007941 -0.082505 -0.086191 -0.009961 0.138807 0.206045 0.400412 -0.428919 0.024604 -0.304294 -0.356361 -0.403836 -0.752465 -0.720866 -0.228389 -0.204808 -0.248348 0.258184 0.316155 0.235874 0.240385 0.317211 0.285525 0.242104 0.236645 0.236791 0.223168 0.218879 0.235050 0.224710 0.226307 0.227040 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 N N N N N C C C C C C C C C C C C C C -0.282093 -0.060763 -0.007941 -0.082505 -0.086191 -0.009961 0.138807 0.206045 0.400412 -0.170735 0.024604 0.171964 -0.039150 -0.118311 -0.036925 -0.043769 -0.003679 0.021499 -0.021308 0.00000 1.46304749e+00 -5.00287306e-01 -3.90597055e-03 3.13682099e+02 1.52790720e-01 2.01879693e+02 -5.78731333e-01 3.67703676e-01 8.57246637e+01 -6.3168 0.0006 0.0007 0.0008 2.1859 7.3006 23.0082 43.5913 45.1763 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2640 43.5193 45.0383 60.6875 84.1220 108.1457 128.5375 133.3231 192.3625 210.6031 249.0685 254.9272 270.1344 290.8405 316.7517 361.4426 364.3430 412.0531 413.4978 446.3999 488.5773 514.8199 581.0475 610.0340 617.3601 627.2049 644.9524 675.2635 680.8267 703.2173 726.7123 772.6129 784.9104 793.4754 803.0364 828.8388 861.2607 896.1648 931.7369 941.1212 987.1711 992.0078 992.5699 996.3698 1006.5183 1024.6450 1045.5560 1049.0384 1060.7821 1096.9918 1104.2928 1143.6716 1150.5269 1171.1254 1184.3665 1192.8988 1240.2216 1257.3996 1284.4224 1323.2037 1328.8111 1335.2678 1374.5418 1384.0015 1389.6586 1394.0500 1398.1484 1405.2882 1419.1542 1450.9674 1456.8593 1467.3946 1478.9209 1479.1820 1485.9034 1494.3249 1498.5491 1533.9659 1596.3438 1597.5865 1614.3826 2982.4186 2995.6558 2996.7429 3039.0246 3077.9779 3078.1863 3094.3198 3128.0588 3128.6003 3139.9754 3158.9990 3170.9237 3187.5168 3206.4129 3571.8564 2.6871 3.7839 3.3262 1.0385 4.0587 3.0049 3.9206 4.1413 2.8344 5.9112 3.8382 1.3957 4.7953 4.9407 3.0856 5.1025 4.2840 2.9832 5.1721 1.1959 5.3379 3.2565 7.5010 5.6147 6.3980 6.4452 4.0545 10.4443 6.2578 2.0767 6.1699 1.6649 3.0949 1.1256 7.3260 1.7348 1.2468 2.3279 4.9102 1.4076 6.1327 5.6829 1.3420 1.9292 1.2995 2.6350 2.7954 1.5967 2.9338 1.7430 2.6276 1.5288 3.4719 1.0586 1.5560 1.3821 2.5918 1.1051 5.9654 1.7676 2.8162 1.4791 3.0764 2.4916 3.1610 5.5003 1.2573 3.2778 2.0199 2.2835 1.0470 1.2243 1.0995 1.0938 2.3221 1.9693 1.4087 7.2728 6.7230 6.7196 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