Gaussian 09 GINC-KIMIK2131 CBGUSER 000033419 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 226.17259999999987 0 1 AuxInfo=1/0/N:14,15,16,17,18,8,6,7,9,10,11,12,13,1,2,4,3,5/E:(2,3,4,5)(9,10)(12,13)(14,15)(16,17)/CRV:11.3,12.3,13.3,16.2,17.2,18.2/rA:43NNN2N2N2CCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1;s2;s3s4s7;s1s4s5;s2s3s5;s8;s9;s9;s10;s10;s6;s6;s7;s7;s8;s8;s9;s10;s1;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2014.inp" -scrdir="/scratch/" chk=000033419.chk nprocshared=8 mem=31GB #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 000033419 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 12 27 10 13 28 11 13 11 12 12 13 7 8 19 20 11 21 22 14 23 24 15 16 25 17 18 26 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 1.4294 1.4119 1.0137 1.4293 1.4118 1.0137 1.3355 1.3428 1.3354 1.3428 1.3427 1.3427 1.5302 1.5285 1.0974 1.0975 1.5074 1.0969 1.097 1.5204 1.0961 1.0962 1.5229 1.5232 1.0975 1.5229 1.5232 1.0975 1.0947 1.0947 1.0944 1.0951 1.096 1.0957 1.0946 1.0953 1.0961 1.0957 1.096 1.0951 1.0962 1.0953 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 10 10 13 11 11 12 7 7 7 8 8 19 6 6 6 11 11 21 6 6 6 14 14 23 1 1 1 15 15 16 2 2 2 17 17 18 3 3 4 1 1 4 2 2 3 8 8 8 29 29 30 9 9 9 32 32 33 9 9 9 35 35 36 10 10 10 38 38 39 10 10 10 41 41 42 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 27 27 13 28 28 13 12 13 8 19 20 19 20 20 11 21 22 21 22 22 14 23 24 23 24 24 15 16 25 16 25 25 17 18 26 18 26 26 4 7 7 4 5 5 3 5 5 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 122.8381 120.5825 116.4944 122.852 120.5768 116.4913 112.7356 112.7406 113.3715 111.2474 109.8579 109.6983 109.7128 109.5412 106.6748 111.7021 110.0366 110.0792 109.1845 109.0121 106.6897 111.5158 109.8296 109.8764 109.2402 109.0401 107.2363 109.2421 109.5184 110.6958 111.3724 106.8775 109.1124 109.2505 109.509 110.695 111.3664 106.8868 109.1114 127.8924 116.0466 116.061 116.6713 116.7008 126.6278 116.6835 116.6844 126.6321 110.9884 111.0111 110.257 108.3106 108.0825 108.0853 110.8967 111.4702 110.8571 108.0037 107.9532 107.5064 111.9515 110.6552 111.2804 107.472 107.4158 107.8729 110.855 111.4669 110.894 107.5071 107.9548 108.0101 111.2812 110.6603 111.9654 107.8661 107.4031 107.4704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 27 27 27 9 9 27 27 13 13 13 28 28 28 10 10 28 28 13 13 11 11 12 12 11 11 13 13 12 12 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 21 21 22 22 6 6 6 23 23 23 24 24 24 1 1 1 16 16 16 25 25 25 1 1 1 15 15 15 25 25 25 2 2 2 18 18 18 26 26 26 2 2 2 17 17 17 26 26 26 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 13 13 13 13 11 11 13 13 11 11 12 12 12 12 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 16 25 15 16 25 4 5 4 5 17 18 26 17 18 26 3 5 3 5 4 7 2 5 3 7 1 5 1 4 2 3 11 21 22 11 21 22 11 21 22 14 23 24 14 23 24 14 23 24 3 4 3 4 3 4 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 -158.9065 78.8675 -41.4815 24.564 -97.662 141.989 179.9247 0.0147 -3.4135 176.6765 -158.901 78.881 -41.4601 24.4635 -97.7545 141.9044 179.911 -0.18 -3.3254 176.5836 -0.0083 -179.9261 179.9123 0.0136 0.0076 179.9255 -179.912 -0.0122 179.9165 0.0167 -179.9162 -0.0175 -178.5314 60.0282 -57.2803 59.7858 -61.6546 -178.9631 -57.1728 -178.6132 64.0784 178.3341 -60.4208 57.3097 -59.8986 61.3465 179.077 56.8837 178.1288 -64.1406 89.9285 -89.9993 -148.1393 31.9329 -31.9394 148.1328 60.1707 -60.3472 179.9027 -61.4168 178.0653 58.3152 -178.3184 61.1637 -58.5864 178.8872 -60.7368 58.9833 -60.0075 60.3685 -179.9113 59.0809 179.4569 -60.823 -62.0105 178.1295 58.2077 177.0458 57.1858 -62.736 59.2992 -60.5609 179.5173 58.9893 -60.728 178.892 -179.9154 60.3673 -60.0127 -60.8259 179.4568 59.0767 58.2027 178.12 -62.0093 -62.7413 57.1759 177.0466 179.5049 -60.5779 59.2928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 258 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= 12561 NPrTT= 62581 LenC2= 10950 LenP2D= 34056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.64D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00292 0.00367 0.00389 0.00459 0.00459 0.00463 0.00495 0.00674 0.01303 0.01358 0.01399 0.01536 0.01547 0.01979 0.02438 0.02450 0.02527 0.03574 0.03586 0.03657 0.04100 0.04153 0.04310 0.04575 0.04735 0.04865 0.04887 0.05400 0.05508 0.05549 0.05554 0.05561 0.05622 0.05647 0.05656 0.05662 0.05693 0.05718 0.05730 0.06138 0.06273 0.08289 0.08382 0.09166 0.12174 0.12227 0.12684 0.15416 0.15696 0.15979 0.15983 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16011 0.16037 0.16092 0.16238 0.16911 0.17095 0.17868 0.18029 0.21890 0.21935 0.22008 0.22130 0.22234 0.24978 0.24996 0.25000 0.25042 0.25544 0.26963 0.29206 0.29603 0.29967 0.30062 0.30094 0.30291 0.31138 0.32275 0.33917 0.33954 0.33965 0.33976 0.34023 0.34027 0.34060 0.34109 0.34113 0.34126 0.34128 0.34149 0.34163 0.34193 0.34207 0.34229 0.34253 0.34255 0.34275 0.34284 0.34310 0.34339 0.34767 0.37832 0.41084 0.43716 0.45130 0.45357 0.45540 0.51943 0.52746 0.56570 0.56722 0.58045 0.59479 RFO step: Lambda=-2.35384721D-08. 1 2 0.00075155 0.00000030 0.00000019 0.00000008 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 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 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 2.79250 2.58922 1.93138 2.79199 2.58929 1.93146 2.58367 2.61649 2.58364 2.61665 2.59303 2.59313 2.93735 2.91993 2.09416 2.09425 2.85306 2.08769 2.08764 2.91807 2.09591 2.09589 2.91335 2.92561 2.08989 2.91375 2.92561 2.08938 2.09076 2.09081 2.08956 2.08599 2.09311 2.08750 2.08495 2.09002 2.08982 2.08741 2.09325 2.08621 2.08992 2.09002 2.08515 2.17659 2.09413 2.01089 2.17673 2.09384 2.01103 2.00502 2.00493 1.99200 1.96285 1.90184 1.90192 1.91389 1.91338 1.86746 1.94651 1.90791 1.90791 1.89881 1.89799 1.90426 1.96576 1.90609 1.90607 1.91293 1.91296 1.85682 1.90126 1.94239 1.86099 1.95640 1.91457 1.88570 1.90290 1.94130 1.85937 1.95661 1.91490 1.88612 2.18398 2.04900 2.04972 2.02318 2.06973 2.19025 2.02322 2.06970 2.19019 1.93640 1.93642 1.94600 1.87838 1.88202 1.88193 1.92334 1.93726 1.94066 1.87648 1.89095 1.89327 1.92067 1.92856 1.93386 1.89199 1.89711 1.89068 1.94051 1.93785 1.92348 1.89278 1.89094 1.87638 1.93403 1.92943 1.92075 1.89037 1.89661 1.89165 -2.73100 1.38647 -0.66603 0.47388 -1.69184 2.53885 -3.11570 0.03224 -0.03470 3.11324 -2.69836 1.41842 -0.63303 0.50665 -1.65975 2.57199 -3.11522 0.03833 -0.03435 3.11919 0.00365 -3.10358 -3.13116 -0.00246 -0.00311 3.10411 -3.13347 0.00128 3.13432 -0.00025 3.12928 0.00089 -3.13992 1.04282 -1.04049 1.01738 -1.08306 3.11681 -1.01461 -3.11506 1.08481 -3.14122 -1.01162 1.01233 -1.02220 1.10740 3.13135 1.02319 -3.13039 -1.10644 1.55911 -1.55081 -2.61829 0.55497 -0.54613 2.62713 1.04425 -1.04287 -3.14085 -1.08149 3.11458 1.01660 -3.11321 1.08285 -1.01513 3.11650 -1.08988 1.01944 -1.00928 1.06752 -3.10634 1.08553 -3.12086 -1.01153 -0.99956 -3.08841 1.09905 -3.13371 1.06062 -1.03511 1.03792 -1.05094 3.13652 1.01990 -1.08911 3.11693 -3.10596 1.06822 -1.00892 -1.01025 -3.11926 1.08678 1.10213 -3.08504 -0.99601 -1.03351 1.06250 -3.13166 3.13728 -1.04989 1.03914 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 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-0.00002 -0.00003 -0.00002 -0.00002 -0.00004 -0.00001 -0.00002 -0.00003 -0.00002 0.00003 0.00002 -0.00006 0.00003 0.00000 -0.00007 -0.00001 -0.00001 -0.00010 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00004 -0.00006 0.00001 0.00004 0.00003 -0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00006 -0.00006 0.00006 -0.00002 0.00001 -0.00004 0.00005 -0.00005 0.00005 -0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00008 0.00006 0.00004 -0.00009 0.00006 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00006 -0.00005 0.00007 0.00000 0.00008 -0.00004 -0.00005 -0.00006 0.00009 0.00002 0.00004 -0.00005 -0.00006 -0.00004 0.00008 0.00001 0.00007 -0.00006 -0.00003 -0.00002 0.00004 0.00001 0.00007 -0.00009 -0.00007 -0.00002 0.00006 0.00008 0.00013 -0.00018 0.00031 -0.00032 0.00017 -0.00034 -0.00031 -0.00028 0.00040 0.00043 0.00046 0.00072 0.00018 0.00001 -0.00053 -0.00031 0.00020 -0.00018 0.00040 0.00015 -0.00036 0.00047 -0.00005 -0.00041 0.00012 0.00028 -0.00031 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00016 0.00020 0.00016 0.00018 0.00022 0.00018 0.00017 0.00020 0.00017 -0.00061 -0.00015 -0.00064 -0.00017 -0.00058 -0.00011 -0.00026 -0.00023 -0.00026 -0.00028 -0.00025 -0.00027 -0.00028 -0.00025 -0.00027 -0.00083 -0.00080 -0.00078 -0.00088 -0.00085 -0.00082 -0.00094 -0.00091 -0.00088 -0.00053 -0.00059 -0.00057 -0.00055 -0.00061 -0.00059 -0.00052 -0.00057 -0.00056 -0.00083 -0.00086 -0.00089 -0.00088 -0.00091 -0.00093 -0.00092 -0.00095 -0.00098 -0.00058 -0.00060 -0.00054 -0.00060 -0.00061 -0.00056 -0.00057 -0.00058 -0.00053 2.79245 2.58923 1.93138 2.79194 2.58931 1.93146 2.58365 2.61652 2.58361 2.61670 2.59307 2.59318 2.93735 2.91991 2.09415 2.09424 2.85309 2.08767 2.08762 2.91804 2.09590 2.09588 2.91333 2.92565 2.08989 2.91373 2.92565 2.08938 2.09075 2.09080 2.08954 2.08598 2.09307 2.08748 2.08493 2.08999 2.08980 2.08739 2.09321 2.08620 2.08989 2.08999 2.08513 2.17662 2.09415 2.01084 2.17676 2.09384 2.01096 2.00502 2.00491 1.99189 1.96285 1.90186 1.90192 1.91388 1.91338 1.86746 1.94653 1.90787 1.90785 1.89883 1.89803 1.90428 1.96574 1.90609 1.90606 1.91296 1.91298 1.85680 1.90132 1.94233 1.86105 1.95638 1.91457 1.88566 1.90295 1.94125 1.85941 1.95659 1.91491 1.88609 2.18399 2.04899 2.04971 2.02320 2.06965 2.19031 2.02326 2.06961 2.19025 1.93637 1.93642 1.94602 1.87837 1.88203 1.88194 1.92331 1.93721 1.94061 1.87655 1.89095 1.89334 1.92063 1.92852 1.93380 1.89209 1.89713 1.89072 1.94046 1.93780 1.92344 1.89286 1.89094 1.87645 1.93397 1.92939 1.92072 1.89041 1.89662 1.89172 -2.73109 1.38640 -0.66605 0.47393 -1.69176 2.53898 -3.11588 0.03254 -0.03502 3.11341 -2.69870 1.41811 -0.63331 0.50705 -1.65932 2.57245 -3.11450 0.03851 -0.03435 3.11866 0.00334 -3.10338 -3.13135 -0.00206 -0.00296 3.10375 -3.13300 0.00123 3.13391 -0.00013 3.12956 0.00058 -3.13991 1.04282 -1.04047 1.01739 -1.08307 3.11683 -1.01462 -3.11507 1.08483 -3.14106 -1.01142 1.01250 -1.02202 1.10762 3.13154 1.02336 -3.13019 -1.10627 1.55850 -1.55096 -2.61893 0.55480 -0.54671 2.62702 1.04398 -1.04310 -3.14111 -1.08177 3.11433 1.01632 -3.11349 1.08261 -1.01540 3.11567 -1.09068 1.01866 -1.01016 1.06668 -3.10716 1.08459 -3.12176 -1.01242 -1.00008 -3.08900 1.09848 -3.13426 1.06001 -1.03570 1.03740 -1.05151 3.13597 1.01906 -1.08998 3.11604 -3.10684 1.06731 -1.00985 -1.01118 -3.12022 1.08581 1.10155 -3.08563 -0.99655 -1.03411 1.06189 -3.13221 3.13671 -1.05047 1.03861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.003471 0.000752 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.112970e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 12 27 10 13 28 11 13 11 12 12 13 7 8 19 20 11 21 22 14 23 24 15 16 25 17 18 26 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 1.4777 1.3702 1.022 1.4775 1.3702 1.0221 1.3672 1.3846 1.3672 1.3847 1.3722 1.3722 1.5544 1.5452 1.1082 1.1082 1.5098 1.1048 1.1047 1.5442 1.1091 1.1091 1.5417 1.5482 1.1059 1.5419 1.5482 1.1057 1.1064 1.1064 1.1057 1.1039 1.1076 1.1047 1.1033 1.106 1.1059 1.1046 1.1077 1.104 1.1059 1.106 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 12 10 10 13 11 11 12 7 7 7 8 8 19 6 6 6 11 11 21 6 6 6 14 14 23 1 1 1 15 15 16 2 2 2 17 17 18 3 3 4 1 1 4 2 2 3 8 8 8 29 29 30 9 9 9 32 32 33 9 9 9 35 35 36 10 10 10 38 38 39 10 10 10 41 41 42 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 27 27 13 28 28 13 12 13 8 19 20 19 20 20 11 21 22 21 22 22 14 23 24 23 24 24 15 16 25 16 25 25 17 18 26 18 26 26 4 7 7 4 5 5 3 5 5 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 124.7093 119.9848 115.2156 124.7177 119.9683 115.2233 114.8792 114.8739 114.133 112.4632 108.9672 108.9718 109.6575 109.6287 106.9977 111.5269 109.3154 109.3153 108.7939 108.7471 109.1058 112.6297 109.211 109.2097 109.6029 109.6048 106.3879 108.934 111.2907 106.6269 112.0933 109.6966 108.0427 109.0281 111.2282 106.5338 112.1057 109.7158 108.0667 125.1327 117.3993 117.4403 115.9198 118.5869 125.4922 115.9221 118.5852 125.4887 110.9475 110.9487 111.4977 107.6234 107.832 107.8266 110.1994 110.9971 111.1915 107.5147 108.3437 108.4762 110.0463 110.4985 110.8019 108.4032 108.6964 108.3281 111.1833 111.0309 110.2073 108.4483 108.3428 107.5089 110.8119 110.5479 110.0507 108.3101 108.6678 108.3837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 27 27 27 9 9 27 27 13 13 13 28 28 28 10 10 28 28 13 13 11 11 12 12 11 11 13 13 12 12 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 21 21 22 22 6 6 6 23 23 23 24 24 24 1 1 1 16 16 16 25 25 25 1 1 1 15 15 15 25 25 25 2 2 2 18 18 18 26 26 26 2 2 2 17 17 17 26 26 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 13 13 13 13 11 11 13 13 11 11 12 12 12 12 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 15 16 25 15 16 25 4 5 4 5 17 18 26 17 18 26 3 5 3 5 4 7 2 5 3 7 1 5 1 4 2 3 11 21 22 11 21 22 11 21 22 14 23 24 14 23 24 14 23 24 3 4 3 4 3 4 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 -156.4749 79.4389 -38.1607 27.1511 -96.935 145.4653 -178.5167 1.847 -1.9881 178.3757 -154.6048 81.2697 -36.2699 29.029 -95.0965 147.3639 -178.4887 2.196 -1.9682 178.7165 0.2088 -177.822 -179.4024 -0.1409 -0.1779 177.8522 -179.5346 0.0731 179.5836 -0.0146 179.2945 0.0509 -179.904 59.7492 -59.6157 58.2919 -62.055 178.5801 -58.1331 -178.4799 62.1552 -179.9789 -57.9615 58.0023 -58.5679 63.4496 179.4133 58.6244 -179.3582 -63.3944 89.3306 -88.8549 -150.0168 31.7977 -31.291 150.5235 59.8309 -59.7523 -179.9577 -61.9648 178.452 58.2466 -178.3739 62.043 -58.1624 178.5623 -62.4457 58.4097 -57.8276 61.1645 -177.9802 62.196 -178.8119 -57.9566 -57.2703 -176.9528 62.9709 -179.5485 60.769 -59.3073 59.4683 -60.2142 179.7095 58.4357 -62.4017 178.587 -177.9582 61.2044 -57.8069 -57.8832 -178.7206 62.2681 63.1477 -176.7596 -57.0672 -59.2159 60.8768 -179.4307 179.753 -60.1543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.17259999999987 AuxInfo=1/0/N:14,15,16,17,18,8,6,7,9,10,11,12,13,1,2,4,3,5/E:(2,3,4,5)(9,10)(12,13)(14,15)(16,17)/CRV:11.3,12.3,13.3,16.2,17.2,18.2/rA:43NNN2N2N2CCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1;s2;s3s4s7;s1s4s5;s2s3s5;s8;s9;s9;s10;s10;s6;s6;s7;s7;s8;s8;s9;s10;s1;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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8.993493 1.522945 6.233423 5.896105 3.732395 5.558698 9.756788 0.000000 2.412057 5.111838 5.411230 4.345889 3.216960 7.549482 6.616323 8.931580 1.523184 4.820778 5.260991 3.181475 4.454590 9.974355 2.515988 0.000000 6.424183 2.407807 4.712165 6.352376 4.232665 7.820878 7.112723 9.124307 6.234634 1.522894 5.896442 5.559161 3.732390 9.992686 7.633059 6.014513 0.000000 5.107913 2.411895 4.345981 5.409169 3.215193 6.997490 6.614707 8.454780 4.816452 1.523188 5.260033 4.452226 3.181518 9.104920 6.007925 5.160758 2.515859 0.000000 4.996075 5.771818 3.683781 3.049046 4.891198 1.097357 2.164825 2.161528 6.296785 6.947636 2.761365 4.153653 4.609717 2.763260 7.008491 7.265339 8.164909 7.031533 0.000000 5.734498 4.972715 3.029035 3.653589 4.856926 1.097539 2.162926 2.159473 6.907376 6.270699 2.738534 4.574567 4.125885 2.736864 7.870110 7.743229 7.272342 6.427891 1.760670 0.000000 4.765452 5.564014 3.263088 2.535268 4.649753 2.166776 1.096927 2.770579 6.149410 6.805180 2.135898 3.842330 4.325521 4.189494 7.074121 6.635578 7.887786 7.395805 2.511992 3.072272 0.000000 5.562135 4.762149 2.532046 3.261512 4.646859 2.167335 1.096952 2.749459 6.803236 6.145776 2.133714 4.323340 3.839050 4.158402 7.956908 7.184257 6.990399 6.859489 3.073996 2.526260 1.760024 0.000000 6.848141 7.404578 5.091258 4.675903 6.766717 2.162102 2.769835 1.096133 8.249692 8.731256 4.174836 5.990048 6.298773 2.147431 8.984603 8.974015 9.765883 9.099849 2.502827 3.067001 2.563539 3.092841 0.000000 7.395548 6.788036 4.623945 5.078441 6.731163 2.162750 2.745803 1.096204 8.717029 8.192342 4.143849 6.278653 5.941119 2.144920 9.667657 9.351198 9.020158 8.638989 3.069008 2.519496 3.088275 2.514143 1.765011 0.000000 2.087224 4.470553 4.887028 3.985574 2.561123 6.805882 6.257310 8.294696 1.097535 4.160920 4.833435 2.703268 3.845520 9.081418 2.120023 2.149281 5.578508 3.896982 6.389067 6.796699 6.519233 6.951893 8.516787 8.822042 0.000000 4.472781 2.087181 3.985599 4.887802 2.561884 7.085667 6.257972 8.509799 4.163268 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5.179724 6.979268 6.659690 1.094704 9.988499 10.157995 9.594880 8.710800 3.131284 2.546343 4.741426 4.368469 3.066087 2.500368 9.116724 9.263730 7.980983 7.113003 1.774748 0.000000 8.722083 8.666117 6.570950 6.608831 8.402466 3.470947 4.677662 2.159050 10.049373 10.000321 5.956008 7.807139 7.777155 1.094395 10.741353 10.939287 10.936557 10.151257 3.763260 3.744155 4.858972 4.824179 2.473641 2.472358 10.126334 10.463380 8.527508 8.414251 1.771943 1.771975 0.000000 3.363796 6.891428 7.132907 5.689175 4.870520 8.618854 8.093479 10.014463 2.169886 6.479720 6.811180 4.601927 6.204109 10.758997 1.095119 2.775253 7.790309 6.160803 8.016059 8.789833 8.102542 8.898519 10.043783 10.667714 2.455249 5.768176 3.625675 7.888626 10.327679 10.939956 11.761461 0.000000 2.693066 7.092465 6.781640 4.895140 4.815325 7.856168 7.259677 9.125268 2.177713 7.007023 6.166119 4.102393 6.118149 9.950474 1.095995 2.787121 8.390075 6.935997 7.219262 8.235992 7.054791 8.117312 8.984807 9.814000 3.052136 6.295142 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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 1.15911 0.83117 0.82110 0.71374 0.98243 0.96304 1.18138 0.09089 0.15592 0.45602 1.15911 0.83117 0.82110 0.71362 0.97653 0.96165 1.18881 0.07864 0.15411 0.46988 1.15964 0.83034 0.88439 0.70783 0.97370 1.08164 0.92689 -0.00455 0.18717 0.29220 1.15964 0.83034 0.88442 0.70791 0.96929 1.08953 0.92333 -0.01453 0.20387 0.28546 1.15956 0.83044 0.87671 0.69672 1.13052 0.92275 0.95052 0.28050 -0.10109 0.32821 1.17428 0.81423 0.72935 0.59451 0.86384 0.93262 0.87463 0.05845 0.21432 0.11607 1.17422 0.81409 0.72725 0.64569 0.86160 0.94847 0.89018 0.09789 0.18167 0.14017 1.17426 0.81427 0.72713 0.58555 0.86501 0.92518 0.88532 0.06855 0.19931 0.10347 1.17428 0.81420 0.73694 0.50229 0.78081 0.93129 0.91252 0.02580 0.05046 0.09557 1.17428 0.81420 0.73694 0.50234 0.79239 0.92902 0.90328 0.05691 0.04661 0.06834 1.17441 0.81393 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0.27934 0.51288 0.23255 -2.0985 0.0505 0.5639 2.1735 -105.4036 -99.9152 -112.9286 0.0471 -1.0721 -0.3536 0.6789 6.1672 -6.8461 0.0471 -1.0721 -0.3536 -14.6514 0.4179 -13.8866 -25.5458 -0.0026 -6.6297 -0.1346 -1.8211 -1.5948 3.4590 -6042.5946 -2673.8799 -563.9680 -14.0218 -91.6777 4.4525 7.6687 -20.7779 -9.1800 -1462.8098 -1138.5672 -571.5587 -15.2951 -2.2582 1.7834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.17259999999987 AuxInfo=1/0/N:14,15,16,17,18,8,6,7,9,10,11,12,13,1,2,4,3,5/E:(2,3,4,5)(9,10)(12,13)(14,15)(16,17)/CRV:11.3,12.3,13.3,16.2,17.2,18.2/rA:43NNN2N2N2CCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1;s2;s3s4s7;s1s4s5;s2s3s5;s8;s9;s9;s10;s10;s6;s6;s7;s7;s8;s8;s9;s10;s1;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.712079 0.000000 4.109571 2.335208 0.000000 2.335215 4.109658 2.426922 0.000000 2.357836 2.357892 2.450735 2.450801 0.000000 5.464856 5.475511 3.295994 3.292111 5.024163 0.000000 4.794732 4.794437 2.459380 2.459898 4.268420 1.554377 0.000000 6.855309 6.862079 4.657157 4.655889 6.530436 1.545160 2.576623 0.000000 1.477726 5.089337 5.118746 3.739780 2.868446 6.833144 6.180454 8.268069 0.000000 5.089599 1.477456 3.739541 5.118857 2.868604 6.828445 6.179527 8.262024 5.034121 0.000000 3.558212 3.558263 1.367220 1.367201 2.759167 2.533327 1.509776 3.912250 4.840872 4.840777 0.000000 1.370155 3.568041 2.739905 1.384670 1.372172 4.468433 3.706145 5.922446 2.523251 4.238177 2.319295 0.000000 3.568047 1.370194 1.384589 2.739991 1.372223 4.470888 3.705782 5.923167 4.238070 2.523139 2.319311 2.303377 0.000000 7.776820 7.790708 5.754349 5.750678 7.502004 2.570630 3.957279 1.544177 9.135908 9.127856 5.103950 6.922075 6.924628 0.000000 2.457413 6.535685 6.430470 4.740756 4.300130 7.656408 7.177670 9.018485 1.541676 6.441244 5.975891 3.743597 5.650638 9.749736 0.000000 2.498374 5.315097 5.590355 4.459163 3.367077 7.711943 6.796899 9.114651 1.548166 5.107815 5.441810 3.272088 4.636648 10.145552 2.563005 0.000000 6.519111 2.458810 4.738903 6.420163 4.288691 7.895114 7.182261 9.230592 6.421953 1.541890 5.970547 5.637769 3.738954 10.126933 7.848401 6.264221 0.000000 5.361885 2.497220 4.466710 5.619712 3.401196 7.130165 6.786229 8.599007 5.160062 1.548165 5.458124 4.673314 3.286482 9.240007 6.348863 5.562997 2.563367 0.000000 4.972488 5.769739 3.705922 3.060923 4.924449 1.108180 2.182632 2.183487 6.334750 7.001858 2.759963 4.184379 4.652792 2.807112 6.977757 7.367174 8.217235 7.147240 0.000000 5.752993 4.987122 3.065869 3.699012 4.921991 1.108232 2.182731 2.183154 7.004592 6.326396 2.758800 4.646861 4.186313 2.807130 7.905799 7.912552 7.329770 6.518067 1.781651 0.000000 4.801803 5.611420 3.315241 2.576364 4.751473 2.184621 1.104756 2.815486 6.248542 6.935912 2.138833 3.932881 4.427134 4.250989 7.127805 6.802017 7.969919 7.594707 2.521813 3.093321 0.000000 5.614821 4.795261 2.572472 3.316787 4.750144 2.184600 1.104730 2.814410 6.934492 6.247193 2.138210 4.427582 3.929826 4.250492 8.048462 7.396077 7.042477 7.000896 3.093224 2.522564 1.799961 0.000000 6.874897 7.461125 5.163207 4.727977 6.866401 2.178405 2.798969 1.109108 8.334881 8.849618 4.199330 6.078737 6.405845 2.182612 8.997343 9.131304 9.860628 9.261520 2.533877 3.095511 2.583103 3.140093 0.000000 7.456923 6.875534 4.726197 5.162607 6.864386 2.178380 2.799268 1.109097 8.852813 8.326838 4.198520 6.404668 6.076338 2.182628 9.732159 9.575177 9.136377 8.786193 3.095708 2.533076 3.142265 2.582241 1.776046 0.000000 2.083743 4.526650 4.931941 4.002666 2.553468 6.862964 6.324939 8.364378 1.105924 4.289752 4.902981 2.672439 3.875806 9.147879 2.179248 2.163442 5.712790 4.195592 6.402276 6.858482 6.578233 7.028709 8.573828 8.918221 0.000000 4.500831 2.082091 3.995752 4.914696 2.531296 7.115574 6.325569 8.582386 4.261402 1.105654 4.891933 3.854155 2.661697 9.533001 5.695436 4.125175 2.179482 2.163559 7.199517 6.767293 6.937593 6.484417 9.051407 8.712372 3.599768 0.000000 1.022040 5.568511 4.620517 2.432353 3.255182 5.401989 4.782108 6.667434 2.176658 6.062290 3.789604 2.028562 4.331587 7.574545 2.608972 3.111057 7.482007 6.335381 4.804014 5.864191 4.580180 5.693353 6.539225 7.350736 2.960571 5.496638 0.000000 5.568747 1.022083 2.432532 4.620805 3.255392 5.400892 4.781259 6.663511 6.062234 2.176274 3.789824 4.331774 2.028714 7.571281 7.499397 6.288575 2.618271 3.096582 5.865924 4.801945 5.693074 4.577536 7.347595 6.532209 5.521906 2.964850 6.359441 0.000000 7.484747 8.044461 6.041808 5.666416 7.482761 2.836015 4.281155 2.197761 8.815613 9.303559 5.263776 6.788797 7.088991 1.106383 9.270175 9.932911 10.423802 9.297513 2.620133 3.170092 4.468091 4.814388 2.547352 3.108402 8.854309 9.642611 7.203810 7.951292 0.000000 8.024765 7.500603 5.670091 6.035155 7.480063 2.835429 4.281001 2.197796 9.308644 8.804047 5.262523 7.082951 6.790224 1.106410 9.987904 10.343915 9.736778 8.820394 3.168742 2.619465 4.814699 4.468413 3.108442 2.547918 9.189080 9.322444 7.950993 7.199436 1.785903 0.000000 8.767347 8.778179 6.706550 6.704452 8.535755 3.535351 4.775044 2.204225 10.153897 10.145041 6.044015 7.927918 7.929292 1.105747 10.745699 11.130627 11.091188 10.300395 3.823589 3.823097 4.942192 4.941050 2.531419 2.530912 10.207908 10.557220 8.510652 8.505461 1.787743 1.787703 0.000000 3.419549 7.043331 7.239308 5.735305 4.955983 8.669148 8.181920 10.062219 2.184147 6.723554 6.915902 4.627924 6.319671 10.774186 1.103861 2.797144 8.054168 6.539010 8.006530 8.853139 8.174740 9.014845 10.075260 10.757874 2.533911 5.918580 3.683840 8.042108 10.292729 10.964520 11.786365 0.000000 2.744595 7.207468 6.853693 4.908910 4.892574 7.860446 7.305714 9.125505 2.197120 7.230585 6.228673 4.113840 6.215751 9.914421 1.107626 2.837414 8.610651 7.287754 7.165952 8.253017 7.087128 8.196138 8.969157 9.856440 3.106204 6.442040 2.528502 8.144909 9.415678 10.268195 10.853878 1.783611 0.000000 2.713859 6.706731 6.469454 4.745280 4.511043 7.332818 7.077506 8.670348 2.197332 6.694524 5.959141 3.885795 5.783571 9.246571 1.104656 3.526842 8.173312 6.405579 6.548830 7.551332 7.072210 8.019643 8.686400 9.462404 2.521973 6.095689 2.753524 7.626706 8.680154 9.459895 10.247957 1.790613 1.795162 0.000000 2.737304 4.491740 4.927048 4.207350 2.825084 7.388309 6.358490 8.795397 2.187489 4.308629 4.967250 3.032607 3.929283 9.903861 3.515239 1.103307 5.361578 5.012751 7.197081 7.524651 6.452818 6.820934 8.874224 9.140912 2.494093 3.300951 3.491097 5.432725 9.809431 10.051941 10.882594 3.809227 3.839078 4.361945 0.000000 3.453789 5.880778 6.474929 5.497632 4.140364 8.709206 7.837474 10.142009 2.195277 5.404021 6.442839 4.242752 5.395270 11.129488 2.827588 1.105992 6.459186 5.729848 8.345667 8.844245 7.886649 8.418830 10.193812 10.604357 2.507177 4.369329 4.072768 6.879478 10.894620 11.280988 12.135260 2.610109 3.211052 3.830364 1.791919 0.000000 2.794397 6.096519 6.064973 4.649160 4.081270 7.938995 6.942934 9.247414 2.199057 6.038541 5.722543 3.691966 5.294449 10.339284 2.820624 1.105883 7.151604 6.595964 7.579188 8.281399 6.772436 7.558539 9.131980 9.720760 3.092361 5.061639 3.072486 7.021667 10.111256 10.648248 11.270859 3.144755 2.644894 3.843864 1.795132 1.793160 0.000000 6.663308 2.715749 4.738062 6.440572 4.481332 7.978981 7.088835 9.250000 6.646447 2.197385 5.942755 5.749321 3.872300 10.273966 8.136408 6.291042 1.104612 3.527017 8.386215 7.506813 7.805130 6.842060 9.811961 9.074110 6.090906 2.521725 7.581154 2.773987 10.636956 9.955820 11.192491 8.385453 8.790245 8.561501 5.285066 6.548092 7.062497 0.000000 7.208254 2.746557 4.911731 6.855677 4.893682 7.877392 7.308256 9.138124 7.229861 2.197792 6.231268 6.216972 4.115916 9.937996 8.636196 7.216930 1.107700 2.838701 8.276960 7.189151 8.194039 7.082422 9.864571 8.974052 6.476280 3.106653 8.145379 2.532210 10.299015 9.443784 10.873389 8.888644 9.425793 8.857271 6.334294 7.458467 8.108108 1.794873 0.000000 7.026501 3.420679 5.733537 7.229229 4.945079 8.884280 8.185682 10.256033 6.703357 2.184522 6.910745 6.307029 4.623746 11.122764 8.053394 6.452918 1.103977 2.797579 9.137346 8.320251 8.943191 8.098691 10.876353 10.201451 5.934214 2.534906 8.024420 3.691069 11.370415 10.722110 12.107807 8.109284 8.862388 8.421755 5.613582 6.458954 7.389332 1.790662 1.783698 0.000000 6.158418 2.794660 4.662822 6.107511 4.124682 7.109849 6.931341 8.504474 6.104644 2.199223 5.748431 5.343967 3.713234 9.027478 7.258917 6.601708 2.820453 1.105936 7.203482 6.356026 7.842110 7.064582 9.272077 8.631817 5.144286 3.092490 7.085300 3.053041 9.143177 8.488405 10.064373 7.497347 8.201402 7.207414 6.037147 6.815597 7.612985 3.843852 2.645721 3.144055 0.000000 5.919838 3.453205 5.503101 6.498168 4.165937 8.197320 7.827159 9.680227 5.449646 2.195908 6.455300 5.424233 4.252890 10.309644 6.538123 5.725199 2.829572 1.105993 8.165437 7.605269 8.592738 8.058069 10.321155 9.884876 4.431921 2.507766 6.919035 4.062794 10.328991 9.889538 11.377577 6.541741 7.523643 6.655779 5.240985 5.677442 6.805691 3.831942 3.214186 2.612380 1.792999 0.000000 4.563542 2.734519 4.215364 4.968728 2.877257 6.588704 6.341714 8.096220 4.390585 2.187623 4.988264 3.984696 3.051093 8.683273 5.476019 5.050960 3.515690 1.103412 6.457490 6.046002 7.095081 6.720203 8.712359 8.412389 3.393455 2.494912 5.503044 3.472159 8.628902 8.323134 9.769781 5.728415 6.439387 5.422703 4.667909 5.282932 6.074998 4.362187 3.839900 3.810294 1.794938 1.791785 0.000000 0.4171631 0.2191948 0.1577807 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= 220 220 220 220 220 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 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= 12561 NPrTT= 62581 LenC2= 10882 LenP2D= 33662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.79D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 217 217 218 218 218 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -782.618899000107 -782.804794276791 -0.185895276684 -783.093512085524 -0.288717808734 -783.098229925650 -0.004717840126 -783.107366233037 -0.009136307387 -783.108951738751 -0.001585505714 -783.109013626785 -0.000061888034 -783.109016267758 -0.000002640973 -783.109012434523 0.000003833235 -783.109013136528 -0.000000702004 -783.109013026044 0.000000110484 -783.109013193439 -0.000000167395 -783.109013201623 -0.000000008185 -783.109013201988 -0.000000000364 -783.109013202005 -0.000000000018 -783.109013202074 -0.000000000068 -783.109013202 16 7.803447931686e+02 -4.534605344136e+03 1.614670744529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206531. IVT= 180556 IEndB= 180556 NGot= 4160749568 MDV= 3807706118 LenX= 3807706118 LenY= 3807652777 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.25595025e-01 1.98656256e-02 2.21858064e-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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.039136757 0.033688008 -0.002006565 0.034720190 -0.035359598 -0.014436204 0.008711480 0.017865514 -0.002102788 0.007971202 -0.018322234 -0.000974859 -0.017294444 0.000358849 0.002904057 0.002075661 0.000397491 -0.002431865 -0.004893827 -0.000339446 -0.005640928 -0.001415397 0.000198707 0.003566763 -0.019054154 -0.005206906 0.001601699 -0.017689823 0.005989610 0.006389584 0.053568987 -0.001709986 -0.016531190 -0.041574166 -0.056926731 0.010836326 -0.039038943 0.058905775 0.009703076 0.005846036 -0.000327625 0.001037121 -0.000255670 -0.005852206 0.004470669 -0.011798835 0.003073643 -0.006559247 -0.001891885 0.005911017 -0.003904472 -0.007971013 -0.002658951 0.010964190 -0.001795125 -0.005795619 0.003428463 -0.001764170 0.006040011 0.003103171 0.000377124 -0.006303513 -0.000409386 0.000765796 0.006297228 -0.000628706 0.000867186 -0.005942210 -0.005490058 0.000432817 0.005367792 -0.006055259 0.002774476 0.007673401 0.000875684 0.001767046 -0.007747156 -0.001905017 0.005088261 -0.003956156 -0.000339732 0.004957963 0.003815568 -0.001937621 -0.000866695 -0.005081882 0.005213315 -0.001011859 0.005620949 0.004585316 0.008178266 0.000117653 0.000838901 -0.005319203 -0.000391038 0.000556494 0.000335933 -0.005808408 -0.005357656 0.003084758 -0.000551291 0.005889408 0.002790477 0.005617965 -0.000102026 -0.007878960 -0.000411872 0.000748974 0.001890890 -0.005925441 -0.002988487 0.000358420 0.000496497 -0.006678886 0.002789977 0.005723288 0.004670547 -0.005034099 0.000660630 0.001680613 0.003199273 0.005770161 0.001846753 -0.007476332 0.000756993 0.002632632 0.002335626 -0.005728480 -0.001062804 0.058905775 0.013185369 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -783.128827124948 -783.128835494286 -0.000008369337 -783.128835476262 0.000000018024 -783.128835524801 -0.000000048539 -783.128835529294 -0.000000004494 -783.128835530426 -0.000000001132 -783.128835530466 -0.000000000040 -783.128835530448 0.000000000017 -783.128835530 8 7.791964323882e+02 -4.487102987540e+03 1.591737121750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206531. IVT= 180556 IEndB= 180556 NGot= 4160749568 MDV= 3807706118 LenX= 3807706118 LenY= 3807652777 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.014211 -14.014204 -13.982847 -13.976885 -13.976874 -9.993165 -9.993116 -9.959909 -9.939789 -9.939623 -9.892691 -9.892485 -9.881809 -9.881710 -9.881384 -9.880839 -9.880800 -9.873525 -0.931643 -0.874480 -0.844540 -0.797426 -0.780423 -0.711686 -0.702903 -0.699399 -0.657743 -0.622107 -0.620939 -0.593298 -0.589309 -0.555518 -0.550527 -0.516375 -0.507972 -0.491853 -0.480323 -0.440218 -0.424842 -0.409879 -0.405421 -0.400571 -0.400033 -0.390133 -0.373221 -0.369273 -0.365683 -0.356265 -0.349817 -0.344625 -0.342259 -0.335231 -0.332456 -0.322162 -0.320798 -0.307616 -0.301269 -0.300129 -0.297806 -0.294323 -0.291695 -0.284597 -0.275140 -0.268009 -0.254771 -0.199265 -0.196002 -0.195196 -0.186725 -0.040647 -0.024197 0.071873 0.081047 0.086053 0.088453 0.095857 0.097529 0.107016 0.108421 0.111984 0.123186 0.124866 0.131030 0.136160 0.136658 0.144634 0.147236 0.153677 0.153844 0.166019 0.169419 0.169933 0.174675 0.176685 0.178283 0.181581 0.185207 0.186255 0.193414 0.193504 0.202950 0.203924 0.207035 0.207951 0.213867 0.214931 0.221087 0.233604 0.243890 0.249797 0.253225 0.257499 0.267125 0.272413 0.279827 0.280175 0.284756 0.285407 0.291566 0.308871 0.309997 0.314536 0.317471 0.322840 0.330197 0.331831 0.339772 0.342623 0.345566 0.353825 0.362569 0.367094 0.376564 0.382743 0.390848 0.396331 0.398700 0.407918 0.424521 0.434720 0.439964 0.446028 0.451124 0.460601 0.474986 0.488153 0.496105 0.499405 0.529862 0.543252 0.545751 0.558128 0.564682 0.569714 0.607200 0.620591 0.650813 0.661406 0.670242 0.702640 0.708301 0.737708 0.755347 0.758905 0.789546 0.801217 0.822814 0.836335 0.849963 0.871867 0.880132 0.893841 0.901424 0.938510 0.954364 0.957303 0.968749 0.986808 1.002345 1.019555 1.027767 1.032702 1.034056 1.045922 1.058399 1.066561 1.076335 1.077925 1.095943 1.111353 1.114209 1.115265 1.128531 1.130656 1.133771 1.150513 1.157352 1.166178 1.198200 1.212415 1.231491 1.257126 1.281761 1.287010 1.336177 1.336569 1.387265 1.436034 1.460594 1.501666 1.542213 1.588053 22.441857 22.473436 22.475872 22.509736 22.523054 22.570806 22.630588 22.631247 22.635342 22.638501 22.641547 22.677105 22.691604 31.492903 31.508525 31.545099 31.571578 31.602003 22.044959 22.044959 22.045278 22.045020 22.045654 15.956748 15.956780 15.955733 15.960751 15.960720 15.956537 15.956567 15.958995 15.955789 15.956654 15.958331 15.956642 15.957726 1.798632 1.894029 1.879589 2.041214 2.014548 1.414935 1.462300 1.600074 1.453357 1.353034 1.351186 1.576433 1.781737 1.488173 1.403524 1.488287 1.304574 1.511087 1.559961 1.441038 1.243571 1.416549 1.038646 1.064909 1.063360 1.100411 1.174840 1.094894 1.228797 1.131192 1.035629 1.023738 1.038665 1.277078 1.265709 1.194928 1.190921 1.223067 1.289296 1.251258 1.470744 1.140530 1.295923 1.529880 1.328420 1.043873 1.509100 1.782862 1.919346 1.899899 1.838626 1.877637 1.966442 1.268677 1.256266 1.979616 1.155787 0.974564 1.169238 1.059537 1.171556 1.146929 1.353532 1.092961 1.133532 1.431751 1.617684 1.073374 0.809007 0.896526 1.317365 1.249243 1.223435 1.169879 1.092738 1.126028 1.229026 1.082432 1.054678 1.004522 1.154737 1.335676 1.112161 1.385039 1.226494 1.179388 1.230959 1.324179 1.646214 1.862874 1.787034 1.428168 1.507767 1.469263 1.609451 1.325933 1.721036 1.459317 1.330330 1.592038 1.530116 1.815812 1.497742 1.553636 1.480270 1.183416 1.270853 1.559680 1.725860 2.119169 1.910828 1.553001 1.851083 1.689133 1.834994 1.804277 1.975944 2.290351 1.866915 1.860649 2.294392 2.535491 2.218632 2.713197 2.105865 2.179784 2.100910 2.447776 2.973946 2.199947 2.920202 2.090592 1.853664 2.043132 2.221061 3.774124 2.094096 2.036315 2.078406 2.296557 2.226998 2.066110 2.018766 2.185311 2.252745 2.314603 2.698404 2.489075 2.503940 2.767748 2.872637 2.861906 3.007015 2.732027 2.725632 3.123040 3.055549 3.061602 2.757228 3.048549 3.031537 3.031688 2.657639 2.600570 2.619666 2.504448 2.576745 2.717208 2.648624 2.602456 2.597838 2.639753 2.625902 2.584497 2.599589 2.655015 2.637768 2.622910 2.571783 2.758061 2.737427 2.595825 2.800661 2.667951 2.904876 2.724769 2.772247 3.169585 3.496318 3.658303 3.531502 3.518552 3.849604 4.108446 57.398344 57.399283 57.408918 57.414945 57.414212 57.411515 57.389925 57.395473 57.397957 57.374157 57.385957 57.379508 57.381191 80.072679 80.072826 80.075309 80.070023 80.070262 7.791964323882D+02 PT2648.500S Tue May 2 17:38:57 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 N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.354785 -0.354629 -0.039256 -0.039260 -0.074859 -0.372314 -0.481220 -0.348042 -0.024144 -0.024300 -0.009249 0.010137 0.009972 -0.703389 -0.734648 -0.696476 -0.734546 -0.696634 0.213922 0.211586 0.216320 0.215152 0.201816 0.201260 0.237855 0.238148 0.315423 0.315431 0.212835 0.212839 0.216870 0.224681 0.206257 0.233930 0.254632 0.205092 0.204505 0.234135 0.206102 0.224644 0.204348 0.205292 0.254567 0.00000 -9.99316 -9.99312 -9.95991 -9.93979 -9.93962 -9.89269 -9.89248 -9.88181 -9.88171 -9.88138 -9.88084 -9.88080 -9.87353 -0.93164 -0.87448 -0.84454 -0.79743 -0.78042 -0.71169 -0.70290 -0.69940 -0.65774 -0.62211 -0.62094 -0.59330 -0.58931 -0.55552 -0.55053 -0.51637 -0.50797 -0.49185 -0.48032 -0.44022 -0.42484 -0.40988 -0.40542 -0.40057 -0.40003 -0.39013 -0.37322 -0.36927 -0.36568 -0.35627 -0.34982 -0.34463 -0.34226 -0.33523 -0.33246 -0.32216 -0.32080 -0.30762 -0.30127 -0.30013 -0.29781 -0.29432 -0.29170 -0.28460 -0.27514 -0.26801 -0.25477 -0.19927 -0.19600 -0.19520 -0.18673 -0.04065 -0.02420 0.07187 0.08105 0.08605 0.08845 0.09586 0.09753 0.10702 0.10842 0.11198 0.12319 0.12487 0.13103 0.13616 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.15912 0.83115 0.82243 0.71896 0.97696 0.96946 1.17412 0.11045 0.13832 0.44871 1.15912 0.83115 0.82242 0.71878 0.97823 0.96852 1.17394 0.10637 0.13604 0.45458 1.15972 0.83034 0.88190 0.73832 0.94638 1.07290 0.92406 0.02503 0.21990 0.30890 1.15972 0.83034 0.88187 0.73843 0.94335 1.07845 0.92153 0.01808 0.23125 0.30445 1.15963 0.83044 0.87453 0.72590 1.11163 0.90166 0.95514 0.30267 -0.07802 0.34129 1.17433 0.81425 0.72792 0.61055 0.85481 0.92766 0.86362 0.06002 0.21414 0.11726 1.17425 0.81412 0.72578 0.66278 0.85321 0.94609 0.88451 0.09267 0.17768 0.13794 1.17431 0.81429 0.72545 0.60393 0.85597 0.91785 0.87575 0.07162 0.19257 0.10657 1.17438 0.81421 0.73563 0.53173 0.75414 0.92569 0.90083 0.03218 0.06078 0.09132 1.17437 0.81421 0.73544 0.53263 0.76651 0.92663 0.88808 0.06528 0.06451 0.05583 1.17452 0.81397 0.78439 0.34432 0.92841 0.85222 0.73163 -0.06434 0.18121 0.20967 1.17441 0.81425 0.78365 0.22964 0.88257 0.87584 0.78220 0.15448 0.07311 0.19001 1.17441 0.81425 0.78361 0.22940 0.88194 0.87554 0.78310 0.16130 0.06579 0.18986 1.17426 0.81436 0.72487 0.68517 0.90230 0.91662 0.87975 0.20208 0.23514 0.16254 1.17424 0.81431 0.72389 0.70353 0.92592 0.87192 0.91219 0.24298 0.14299 0.20474 1.17426 0.81432 0.72704 0.68147 0.89664 0.93078 0.87706 0.18151 0.24052 0.15315 1.17425 0.81431 0.72399 0.70265 0.91856 0.87276 0.91836 0.22757 0.14360 0.21820 1.17427 0.81431 0.72716 0.68085 0.91759 0.92998 0.85644 0.21058 0.23991 0.12438 0.51277 0.27820 0.51280 0.27854 0.51057 0.27721 0.51054 0.27715 0.51421 0.29013 0.51421 0.29011 0.51358 0.25098 0.51342 0.24985 0.49083 0.19144 0.49083 0.19212 0.51089 0.27800 0.51089 0.27809 0.51140 0.27430 0.50971 0.26847 0.50954 0.28517 0.50971 0.25741 0.50902 0.24140 0.51023 0.28443 0.50964 0.28734 0.50966 0.25687 0.50957 0.28583 0.50969 0.26901 0.50967 0.28772 0.51020 0.28391 0.50919 0.24301 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 N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.349689 -0.349148 -0.107445 -0.107471 -0.124870 -0.364556 -0.469024 -0.338323 -0.020892 -0.023503 0.043994 0.039849 0.040809 -0.697088 -0.716726 -0.676734 -0.714243 -0.675478 0.209039 0.208664 0.212225 0.212308 0.195663 0.195673 0.235439 0.236733 0.317731 0.317045 0.211110 0.211019 0.214294 0.221814 0.205289 0.232886 0.249575 0.205336 0.203013 0.233471 0.204604 0.221307 0.202610 0.205890 0.247802 0.00000 -1.00035619e+00 1.71054009e-02 3.00614658e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5427 0.0435 0.7641 2.6553 -103.6929 -97.9903 -113.3309 0.0551 -1.1304 -0.2171 1.3118 7.0144 -8.3262 0.0551 -1.1304 -0.2171 -16.5104 -0.6491 -10.0427 -31.7407 -0.4682 -3.4484 0.0716 -1.8456 0.1253 2.2794 -6105.9559 -2834.6790 -607.8538 3.4448 -90.1645 15.2244 -6.8399 -26.8754 -27.3802 -1492.6120 -1158.0317 -609.2301 -15.4571 -7.1222 4.8885 0 -783.1288355 6.487E-9 1.084E-5 0.9752995,5.2150085,-6.190308,0.0409557,-0.8404451,-0.1613904 C01 [X(C13H25N5)] -1.0003562 0.0171054 0.3006147 @ -0.000006781 -0.000000674 0.000009633 -0.000012004 0.000003211 -0.000006397 0.000032962 -0.000015304 0.000016011 0.000041645 0.000013422 0.000003890 -0.000029908 -0.000001802 0.000024602 0.000010872 -0.000002471 0.000011712 0.000004171 -0.000001636 -0.000012970 0.000001016 -0.000007558 0.000010067 0.000003454 -0.000015777 0.000026216 -0.000005053 0.000015125 -0.000016649 -0.000039320 -0.000003910 -0.000015984 -0.000007197 0.000015613 -0.000039366 0.000016482 -0.000009293 -0.000015084 -0.000000782 -0.000002189 -0.000003158 -0.000000843 -0.000001152 -0.000010558 -0.000009308 0.000007551 -0.000026998 0.000010139 0.000004659 0.000005775 0.000003954 -0.000002332 0.000021825 0.000001122 0.000002703 -0.000000892 0.000000841 -0.000005507 -0.000003441 0.000001928 0.000003597 0.000009669 0.000004213 -0.000005799 0.000007459 -0.000001692 0.000003973 0.000001624 -0.000001464 -0.000004862 0.000005054 -0.000008452 -0.000001320 -0.000006218 -0.000003649 0.000006137 0.000004969 -0.000004342 0.000005409 -0.000000093 0.000000340 -0.000003721 0.000006050 -0.000002082 0.000001255 -0.000000304 0.000000756 -0.000007284 -0.000000222 -0.000005865 -0.000005426 0.000004954 0.000000508 0.000004313 0.000003160 -0.000008218 0.000014075 -0.000000794 -0.000004996 0.000004347 -0.000006829 0.000001917 -0.000002436 0.000005791 0.000007914 -0.000001246 0.000000016 0.000001604 0.000007050 0.000005476 0.000003165 -0.000001725 0.000005563 -0.000003485 -0.000010790 0.000003140 0.000001838 -0.000001793 -0.000006370 -0.000000046 -0.000004530 -0.000008086 0.000007040 0.000003513 -0.000005886 -0.000002394 0.000004580 -0.000006358 226.17259999999987 AuxInfo=1/0/N:14,15,16,17,18,8,6,7,9,10,11,12,13,1,2,4,3,5/E:(2,3,4,5)(9,10)(12,13)(14,15)(16,17)/CRV:11.3,12.3,13.3,16.2,17.2,18.2/rA:43NNN2N2N2CCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1;s2;s3s4s7;s1s4s5;s2s3s5;s8;s9;s9;s10;s10;s6;s6;s7;s7;s8;s8;s9;s10;s1;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000033419 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C13H25N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 226.17259999999987 0 1 AuxInfo=1/0/N:14,15,16,17,18,8,6,7,9,10,11,12,13,1,2,4,3,5/E:(2,3,4,5)(9,10)(12,13)(14,15)(16,17)/CRV:11.3,12.3,13.3,16.2,17.2,18.2/rA:43NNN2N2N2CCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1;s2;s3s4s7;s1s4s5;s2s3s5;s8;s9;s9;s10;s10;s6;s6;s7;s7;s8;s8;s9;s10;s1;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3214.inp" -scrdir="/scratch/" chk=000033419-Freq.chk nprocshared=8 mem=31GB #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 000033419 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000042 0.000015 0.073800 0.021596 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.809292e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1333.0405978245 230 532 230 69 69 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 0 226.17259999999987 AuxInfo=1/0/N:14,15,16,17,18,8,6,7,9,10,11,12,13,1,2,4,3,5/E:(2,3,4,5)(9,10)(12,13)(14,15)(16,17)/CRV:11.3,12.3,13.3,16.2,17.2,18.2/rA:43NNN2N2N2CCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1;s2;s3s4s7;s1s4s5;s2s3s5;s8;s9;s9;s10;s10;s6;s6;s7;s7;s8;s8;s9;s10;s1;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.712080 0.000000 4.109571 2.335207 0.000000 2.335215 4.109659 2.426922 0.000000 2.357836 2.357893 2.450735 2.450800 0.000000 5.464856 5.475511 3.295994 3.292111 5.024162 0.000000 4.794732 4.794437 2.459381 2.459898 4.268419 1.554377 0.000000 6.855309 6.862079 4.657158 4.655888 6.530435 1.545160 2.576623 0.000000 1.477726 5.089337 5.118746 3.739780 2.868445 6.833143 6.180454 8.268069 0.000000 5.089599 1.477456 3.739541 5.118858 2.868604 6.828445 6.179527 8.262024 5.034121 0.000000 3.558213 3.558263 1.367220 1.367202 2.759168 2.533326 1.509775 3.912250 4.840873 4.840778 0.000000 1.370155 3.568041 2.739905 1.384670 1.372172 4.468432 3.706145 5.922445 2.523251 4.238177 2.319295 0.000000 3.568047 1.370194 1.384588 2.739991 1.372223 4.470887 3.705783 5.923167 4.238070 2.523139 2.319311 2.303377 0.000000 7.776820 7.790709 5.754349 5.750678 7.502003 2.570631 3.957279 1.544177 9.135907 9.127856 5.103949 6.922074 6.924628 0.000000 2.457414 6.535685 6.430470 4.740756 4.300129 7.656407 7.177670 9.018485 1.541676 6.441243 5.975891 3.743598 5.650637 9.749736 0.000000 2.498373 5.315097 5.590354 4.459163 3.367077 7.711942 6.796899 9.114650 1.548166 5.107815 5.441810 3.272088 4.636648 10.145552 2.563004 0.000000 6.519111 2.458810 4.738903 6.420163 4.288691 7.895113 7.182261 9.230592 6.421953 1.541890 5.970547 5.637769 3.738954 10.126933 7.848401 6.264220 0.000000 5.361885 2.497220 4.466710 5.619712 3.401197 7.130165 6.786229 8.599007 5.160062 1.548165 5.458124 4.673314 3.286482 9.240007 6.348862 5.562996 2.563367 0.000000 4.972488 5.769739 3.705922 3.060922 4.924449 1.108180 2.182633 2.183487 6.334749 7.001858 2.759963 4.184379 4.652792 2.807112 6.977757 7.367174 8.217234 7.147240 0.000000 5.752993 4.987122 3.065869 3.699012 4.921991 1.108231 2.182731 2.183154 7.004592 6.326396 2.758800 4.646861 4.186314 2.807130 7.905799 7.912552 7.329770 6.518067 1.781651 0.000000 4.801803 5.611421 3.315242 2.576364 4.751473 2.184621 1.104756 2.815485 6.248543 6.935912 2.138833 3.932881 4.427134 4.250988 7.127806 6.802017 7.969920 7.594708 2.521813 3.093321 0.000000 5.614821 4.795261 2.572472 3.316787 4.750144 2.184600 1.104729 2.814410 6.934491 6.247193 2.138209 4.427581 3.929826 4.250493 8.048462 7.396076 7.042477 7.000896 3.093224 2.522564 1.799960 0.000000 6.874897 7.461124 5.163207 4.727976 6.866400 2.178405 2.798968 1.109107 8.334880 8.849618 4.199329 6.078736 6.405844 2.182612 8.997343 9.131303 9.860627 9.261520 2.533877 3.095511 2.583103 3.140092 0.000000 7.456923 6.875534 4.726197 5.162607 6.864386 2.178380 2.799268 1.109097 8.852812 8.326838 4.198520 6.404668 6.076338 2.182628 9.732159 9.575177 9.136377 8.786193 3.095708 2.533076 3.142264 2.582241 1.776045 0.000000 2.083744 4.526649 4.931941 4.002666 2.553467 6.862963 6.324939 8.364378 1.105925 4.289752 4.902981 2.672440 3.875806 9.147879 2.179248 2.163442 5.712789 4.195592 6.402276 6.858482 6.578233 7.028708 8.573827 8.918221 0.000000 4.500831 2.082092 3.995752 4.914697 2.531297 7.115574 6.325570 8.582387 4.261403 1.105654 4.891934 3.854156 2.661698 9.533002 5.695436 4.125176 2.179481 2.163559 7.199517 6.767293 6.937594 6.484417 9.051408 8.712373 3.599768 0.000000 1.022041 5.568512 4.620518 2.432354 3.255182 5.401989 4.782108 6.667434 2.176659 6.062291 3.789605 2.028562 4.331587 7.574545 2.608973 3.111057 7.482008 6.335382 4.804013 5.864191 4.580180 5.693353 6.539224 7.350735 2.960572 5.496639 0.000000 5.568747 1.022084 2.432531 4.620805 3.255392 5.400892 4.781259 6.663511 6.062234 2.176274 3.789824 4.331774 2.028715 7.571281 7.499397 6.288575 2.618272 3.096582 5.865924 4.801945 5.693074 4.577535 7.347595 6.532209 5.521906 2.964850 6.359442 0.000000 7.484747 8.044461 6.041808 5.666416 7.482761 2.836015 4.281155 2.197761 8.815613 9.303559 5.263776 6.788797 7.088991 1.106382 9.270175 9.932911 10.423801 9.297513 2.620133 3.170092 4.468091 4.814388 2.547353 3.108402 8.854308 9.642612 7.203810 7.951292 0.000000 8.024765 7.500603 5.670091 6.035155 7.480063 2.835429 4.281000 2.197796 9.308643 8.804047 5.262523 7.082951 6.790224 1.106410 9.987903 10.343914 9.736778 8.820394 3.168741 2.619465 4.814698 4.468414 3.108442 2.547917 9.189080 9.322445 7.950993 7.199436 1.785903 0.000000 8.767347 8.778180 6.706551 6.704452 8.535755 3.535352 4.775044 2.204226 10.153897 10.145041 6.044016 7.927918 7.929292 1.105747 10.745699 11.130627 11.091189 10.300396 3.823590 3.823098 4.942192 4.941051 2.531420 2.530913 10.207908 10.557221 8.510652 8.505462 1.787743 1.787704 0.000000 3.419549 7.043331 7.239308 5.735304 4.955982 8.669147 8.181920 10.062219 2.184147 6.723554 6.915903 4.627924 6.319671 10.774186 1.103861 2.797144 8.054167 6.539009 8.006529 8.853139 8.174740 9.014844 10.075259 10.757874 2.533911 5.918580 3.683840 8.042108 10.292729 10.964519 11.786365 0.000000 2.744595 7.207468 6.853693 4.908910 4.892574 7.860447 7.305715 9.125505 2.197120 7.230585 6.228673 4.113840 6.215751 9.914421 1.107627 2.837413 8.610651 7.287754 7.165952 8.253017 7.087128 8.196138 8.969157 9.856440 3.106204 6.442040 2.528502 8.144909 9.415678 10.268194 10.853879 1.783610 0.000000 2.713859 6.706730 6.469454 4.745280 4.511042 7.332818 7.077506 8.670348 2.197331 6.694524 5.959141 3.885795 5.783570 9.246571 1.104655 3.526841 8.173312 6.405578 6.548830 7.551332 7.072210 8.019642 8.686400 9.462404 2.521973 6.095689 2.753524 7.626706 8.680154 9.459895 10.247957 1.790612 1.795162 0.000000 2.737304 4.491740 4.927048 4.207350 2.825084 7.388309 6.358491 8.795397 2.187489 4.308629 4.967251 3.032607 3.929283 9.903861 3.515239 1.103307 5.361578 5.012752 7.197081 7.524652 6.452818 6.820934 8.874223 9.140912 2.494093 3.300951 3.491097 5.432726 9.809431 10.051941 10.882594 3.809227 3.839078 4.361945 0.000000 3.453789 5.880778 6.474929 5.497632 4.140364 8.709205 7.837474 10.142009 2.195278 5.404021 6.442839 4.242752 5.395269 11.129487 2.827589 1.105992 6.459186 5.729847 8.345666 8.844245 7.886649 8.418829 10.193811 10.604357 2.507177 4.369330 4.072768 6.879478 10.894620 11.280988 12.135260 2.610109 3.211052 3.830364 1.791918 0.000000 2.794397 6.096520 6.064974 4.649160 4.081270 7.938995 6.942934 9.247414 2.199057 6.038541 5.722544 3.691966 5.294449 10.339284 2.820624 1.105883 7.151605 6.595963 7.579189 8.281399 6.772437 7.558539 9.131980 9.720760 3.092361 5.061639 3.072486 7.021667 10.111256 10.648248 11.270860 3.144754 2.644894 3.843864 1.795131 1.793159 0.000000 6.663308 2.715749 4.738062 6.440572 4.481333 7.978981 7.088835 9.250000 6.646447 2.197385 5.942755 5.749321 3.872300 10.273966 8.136407 6.291041 1.104613 3.527017 8.386215 7.506813 7.805130 6.842060 9.811960 9.074110 6.090906 2.521725 7.581154 2.773988 10.636956 9.955820 11.192492 8.385453 8.790245 8.561501 5.285066 6.548092 7.062497 0.000000 7.208255 2.746557 4.911731 6.855677 4.893683 7.877392 7.308257 9.138124 7.229861 2.197793 6.231269 6.216973 4.115916 9.937996 8.636196 7.216930 1.107700 2.838701 8.276961 7.189151 8.194039 7.082423 9.864571 8.974052 6.476280 3.106653 8.145380 2.532211 10.299016 9.443785 10.873391 8.888644 9.425793 8.857271 6.334295 7.458468 8.108109 1.794873 0.000000 7.026501 3.420679 5.733537 7.229230 4.945080 8.884280 8.185682 10.256033 6.703357 2.184522 6.910745 6.307030 4.623746 11.122764 8.053394 6.452918 1.103978 2.797579 9.137346 8.320251 8.943191 8.098691 10.876353 10.201451 5.934213 2.534906 8.024420 3.691069 11.370415 10.722110 12.107808 8.109284 8.862388 8.421755 5.613582 6.458954 7.389332 1.790662 1.783698 0.000000 6.158417 2.794660 4.662822 6.107511 4.124682 7.109848 6.931341 8.504473 6.104643 2.199222 5.748431 5.343967 3.713234 9.027478 7.258916 6.601707 2.820452 1.105936 7.203482 6.356026 7.842110 7.064581 9.272077 8.631817 5.144285 3.092489 7.085300 3.053041 9.143177 8.488405 10.064373 7.497347 8.201401 7.207413 6.037147 6.815596 7.612985 3.843851 2.645722 3.144055 0.000000 5.919838 3.453205 5.503101 6.498168 4.165938 8.197319 7.827160 9.680227 5.449646 2.195908 6.455300 5.424233 4.252890 10.309644 6.538122 5.725198 2.829572 1.105993 8.165437 7.605269 8.592738 8.058070 10.321155 9.884876 4.431920 2.507765 6.919035 4.062795 10.328991 9.889538 11.377578 6.541741 7.523643 6.655779 5.240985 5.677442 6.805691 3.831943 3.214187 2.612380 1.792999 0.000000 4.563542 2.734518 4.215364 4.968728 2.877258 6.588703 6.341713 8.096220 4.390585 2.187622 4.988265 3.984696 3.051093 8.683273 5.476019 5.050960 3.515689 1.103411 6.457489 6.046002 7.095081 6.720202 8.712358 8.412389 3.393455 2.494912 5.503045 3.472159 8.628901 8.323133 9.769781 5.728415 6.439388 5.422703 4.667910 5.282932 6.074998 4.362187 3.839900 3.810294 1.794937 1.791785 0.000000 C13H25N5 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 0 226.17259999999987 AuxInfo=1/0/N:14,15,16,17,18,8,6,7,9,10,11,12,13,1,2,4,3,5/E:(2,3,4,5)(9,10)(12,13)(14,15)(16,17)/CRV:11.3,12.3,13.3,16.2,17.2,18.2/rA:43NNN2N2N2CCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1;s2;s3s4s7;s1s4s5;s2s3s5;s8;s9;s9;s10;s10;s6;s6;s7;s7;s8;s8;s9;s10;s1;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4171631 0.2191948 0.1577807 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= 12561 NPrTT= 62581 LenC2= 10882 LenP2D= 33662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.79D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 218 218 218 218 219 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -782.675468574671 -782.796712266080 -0.121243691409 -783.115719549151 -0.319007283071 -783.121942900511 -0.006223351360 -783.127677246222 -0.005734345711 -783.128717395582 -0.001040149360 -783.128781438656 -0.000064043074 -783.128783771980 -0.000002333324 -783.128820290427 -0.000036518447 -783.128820983006 -0.000000692579 -783.128820811823 0.000000171183 -783.128821038242 -0.000000226420 -783.128821046047 -0.000000007804 -783.128821046421 -0.000000000375 -783.128821046551 -0.000000000129 -783.128821046560 -0.000000000009 -783.128821047 16 7.791965168983e+02 -4.487103132152e+03 1.591737196382e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206919. IVT= 180944 IEndB= 180944 NGot= 4160749568 MDV= 3807705730 LenX= 3807705730 LenY= 3807652389 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= 26565 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= 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= 4160748904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359038488. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 3.41D+02 1.05D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.36D+02 2.52D+00. 129 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 2.33D-01 4.95D-02. 129 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 5.97D-05 6.66D-04. 61 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 5.34D-09 6.47D-06. 4 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 8.26D-13 8.65D-08. 1 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 4.10D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 582 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.268 -0.454 206.469 -8.382 -2.113 132.478 327.381 -0.444 374.323 -26.029 -3.818 208.655 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2207.900S Tue May 2 17:43:57 2017 -14.01421 -14.01421 -13.98285 -13.97688 -13.97687 -9.99316 -9.99311 -9.95991 -9.93979 -9.93962 -9.89269 -9.89248 -9.88181 -9.88171 -9.88138 -9.88084 -9.88080 -9.87352 -0.93164 -0.87448 -0.84454 -0.79743 -0.78042 -0.71168 -0.70290 -0.69940 -0.65774 -0.62211 -0.62094 -0.59330 -0.58931 -0.55552 -0.55053 -0.51637 -0.50797 -0.49185 -0.48032 -0.44022 -0.42484 -0.40988 -0.40542 -0.40057 -0.40003 -0.39013 -0.37322 -0.36927 -0.36568 -0.35626 -0.34982 -0.34463 -0.34226 -0.33523 -0.33246 -0.32216 -0.32080 -0.30762 -0.30127 -0.30013 -0.29781 -0.29432 -0.29169 -0.28460 -0.27514 -0.26801 -0.25477 -0.19927 -0.19600 -0.19519 -0.18673 -0.04065 -0.02420 0.07187 0.08105 0.08605 0.08845 0.09586 0.09753 0.10702 0.10842 0.11198 0.12319 0.12487 0.13103 0.13616 0.13666 0.14463 0.14724 0.15368 0.15384 0.16602 0.16942 0.16993 0.17468 0.17669 0.17828 0.18158 0.18521 0.18626 0.19342 0.19351 0.20295 0.20393 0.20704 0.20795 0.21387 0.21493 0.22109 0.23361 0.24389 0.24980 0.25322 0.25752 0.26713 0.27242 0.27983 0.28018 0.28476 0.28541 0.29157 0.30887 0.30999 0.31454 0.31747 0.32284 0.33020 0.33183 0.33977 0.34262 0.34557 0.35383 0.36257 0.36710 0.37657 0.38275 0.39085 0.39634 0.39870 0.40792 0.42452 0.43472 0.43997 0.44603 0.45113 0.46060 0.47499 0.48815 0.49611 0.49941 0.52987 0.54325 0.54576 0.55813 0.56469 0.56972 0.60720 0.62059 0.65081 0.66141 0.67025 0.70265 0.70831 0.73771 0.75535 0.75891 0.78955 0.80122 0.82281 0.83634 0.84997 0.87186 0.88014 0.89384 0.90142 0.93851 0.95437 0.95730 0.96875 0.98681 1.00235 1.01956 1.02776 1.03270 1.03406 1.04592 1.05840 1.06656 1.07634 1.07793 1.09594 1.11135 1.11421 1.11526 1.12853 1.13066 1.13377 1.15051 1.15735 1.16618 1.19820 1.21242 1.23149 1.25713 1.28176 1.28701 1.33618 1.33656 1.38727 1.43604 1.46059 1.50167 1.54222 1.58805 22.44186 22.47344 22.47587 22.50974 22.52306 22.57081 22.63059 22.63125 22.63534 22.63850 22.64155 22.67711 22.69161 31.49290 31.50852 31.54510 31.57158 31.60200 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 N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.349708 -0.349134 -0.107461 -0.107512 -0.124861 -0.364556 -0.469004 -0.338324 -0.020883 -0.023502 0.044000 0.039894 0.040803 -0.697073 -0.716737 -0.676689 -0.714257 -0.675459 0.209035 0.208663 0.212222 0.212302 0.195662 0.195671 0.235448 0.236734 0.317730 0.317048 0.211104 0.211015 0.214291 0.221808 0.205281 0.232889 0.249566 0.205321 0.202995 0.233471 0.204608 0.221311 0.202603 0.205885 0.247797 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 N N N N N C C C C C C C C C C C C C -0.031978 -0.032086 -0.107461 -0.107512 -0.124861 0.053142 -0.044480 0.053009 0.214565 0.213232 0.044000 0.039894 0.040803 -0.060662 -0.056760 -0.018806 -0.054867 -0.019173 0.00000 -9.98113329e-01 1.50299108e-02 3.08171860e-01 2.24267728e+02 -4.53716096e-01 2.06469404e+02 -8.38191623e+00 -2.11320058e+00 1.32478076e+02 -8.9766 -4.5709 -0.0001 0.0005 0.0009 6.9192 27.1561 30.6199 38.9608 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 25.5371 30.2845 38.9490 40.9038 56.8270 68.7295 73.4968 92.8742 113.0119 146.6431 180.6325 182.6516 204.6992 209.7775 212.8608 230.2780 241.0133 241.6085 250.8110 255.9988 309.3331 339.1286 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