Gaussian 09 GINC-KIMIK2034 CBGUSER 000242662 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.2763999999998 0 1 AuxInfo=1/0/N:13,11,10,21,23,20,22,9,18,14,8,19,15,12,16,17,6,7,3,4,5,2,1/CRV:4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,21.2/rA:43SNN2N2N2NN2CCCCC3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s8;s8;s2s4;s10;s2s3;s3s12;s1s5s15;s4s5s6;s1;s7s18;s19;s20;s7;s21s22;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;s14;s18;s18;s6;s6;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5334.inp" -scrdir="/scratch/" chk=000242662.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 000242662 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 32 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 15 18 18 18 19 20 20 21 21 22 22 23 16 18 9 12 14 14 15 12 17 16 17 17 38 39 19 22 9 10 11 24 25 26 13 27 28 29 30 31 15 32 33 34 35 16 19 36 37 20 21 40 23 41 23 42 43 1.7428 1.8129 1.4732 1.3934 1.4368 1.3359 1.4032 1.3703 1.377 1.3451 1.4067 1.3902 1.0105 1.0098 1.3644 1.3579 1.5511 1.5411 1.5315 1.1206 1.1183 1.1114 1.5265 1.1089 1.1068 1.0961 1.0951 1.0975 1.4519 1.0966 1.0963 1.096 1.0808 1.411 1.494 1.1115 1.115 1.4098 1.3952 1.0905 1.399 1.0899 1.4038 1.0961 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 9 9 12 14 12 16 17 17 38 19 9 9 9 10 10 11 2 2 2 8 8 25 8 8 8 13 13 27 8 8 8 29 29 30 2 2 4 10 10 10 32 32 33 2 2 3 3 3 12 1 1 5 4 4 5 1 1 1 19 19 36 7 7 18 19 19 21 20 20 23 7 7 23 21 21 22 1 2 2 2 3 4 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 18 12 14 14 15 17 17 38 39 39 22 10 11 24 11 24 24 8 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 4 15 15 32 33 34 33 34 34 3 35 35 12 16 16 5 15 15 5 6 6 19 36 37 36 37 37 18 20 20 21 40 40 23 41 41 23 42 42 22 43 43 105.6463 126.3987 127.3043 106.1561 105.95 113.071 118.2358 118.0998 118.2114 116.4628 118.1984 111.1062 108.5076 108.1208 111.6184 108.7855 108.6095 112.1272 108.0417 109.0716 109.4268 110.9531 107.0491 112.2928 109.6687 110.0919 108.8362 109.7604 105.9869 111.6734 112.2478 110.7582 107.9108 106.97 107.0153 129.6597 105.7369 124.6014 111.6159 111.0486 111.8345 107.2708 107.4407 107.3928 112.3787 121.4477 126.1661 109.7666 133.6448 116.5883 120.5501 118.544 120.903 126.5581 117.4647 115.9276 108.0527 112.0377 106.7043 111.689 111.8278 106.457 116.1374 122.2414 121.6203 118.6665 120.2567 121.0747 119.6092 120.1484 120.2424 122.784 115.819 121.397 118.4959 120.9167 120.5873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 18 18 16 16 16 12 12 12 14 14 14 9 9 14 14 9 9 12 12 15 15 14 14 17 17 12 12 17 17 16 16 38 38 39 39 22 22 19 19 10 10 10 11 11 11 24 24 24 9 9 9 11 11 11 24 24 24 9 9 9 10 10 10 24 24 24 8 8 8 27 27 27 28 28 28 2 2 4 4 3 3 12 12 1 1 36 36 37 37 7 7 18 18 19 19 40 40 20 20 41 41 7 7 42 42 1 1 1 1 1 2 2 2 2 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 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 16 16 18 18 18 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 15 15 12 12 17 17 16 16 17 17 17 17 17 17 19 19 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 5 15 19 36 37 8 25 26 8 25 26 4 15 4 15 3 35 3 35 2 35 12 16 2 15 5 6 1 15 4 6 4 5 4 5 18 20 23 42 2 25 26 2 25 26 2 25 26 13 27 28 13 27 28 13 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 3 16 3 16 1 5 1 5 7 20 7 20 7 20 21 40 21 40 23 41 23 41 22 43 22 43 21 43 21 43 0.9061 -179.7089 97.0716 -26.3831 -142.5231 78.053 -42.6145 -158.6464 -97.0264 142.3061 26.2742 3.5775 -176.9301 179.5042 -1.0035 176.9968 -3.9379 1.1188 -179.8159 -0.7067 -179.719 0.0403 -179.7451 178.0911 -1.3153 2.5154 -174.8062 179.9905 0.6201 -2.2687 175.0889 -15.5801 166.8119 -164.8624 17.5296 -179.5731 0.753 -0.2781 179.7453 70.7694 -169.3681 -51.4665 -166.1606 -46.2982 71.6035 -48.5392 71.3233 -170.7751 -167.9317 -46.7933 69.4497 70.8051 -168.0565 -51.8135 -49.0215 72.1169 -171.64 60.9535 -60.3866 -179.9352 -176.2861 62.3739 -57.1747 -56.3558 -177.6959 62.7555 59.0595 178.7074 -61.3429 -62.5557 57.0922 177.0419 -178.1349 -58.487 61.4627 0.6346 -179.539 -179.8401 -0.0138 0.7849 -179.8323 -178.9893 0.3935 101.6887 -78.6352 -134.6458 45.0304 -15.4543 164.2218 -0.7946 179.729 179.5492 0.0727 0.3462 -179.599 179.8182 -0.127 0.0979 -179.8284 -179.957 0.1168 -0.1413 179.7852 179.8341 -0.2394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 258 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= 16653 NPrTT= 83978 LenC2= 13534 LenP2D= 41349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.32D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00237 0.00270 0.00373 0.00636 0.00703 0.00836 0.01126 0.01275 0.01508 0.01574 0.01636 0.01668 0.01759 0.01795 0.01821 0.01886 0.02018 0.02056 0.02062 0.02096 0.02110 0.02127 0.02130 0.02175 0.02262 0.03374 0.03518 0.03756 0.04067 0.04515 0.04782 0.04868 0.04996 0.05315 0.05449 0.05471 0.05494 0.05582 0.06394 0.07112 0.08537 0.09600 0.11490 0.12339 0.12926 0.13693 0.15235 0.15840 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16039 0.16054 0.16118 0.16368 0.16846 0.19425 0.20233 0.21985 0.22023 0.22398 0.22496 0.23935 0.24468 0.24708 0.24905 0.24998 0.25001 0.25008 0.25050 0.25299 0.26254 0.27616 0.28386 0.29259 0.29514 0.29860 0.31552 0.31800 0.31937 0.32381 0.32493 0.32702 0.32860 0.32972 0.33973 0.34054 0.34099 0.34114 0.34118 0.34134 0.34217 0.34339 0.34771 0.34985 0.35315 0.35483 0.36007 0.36454 0.38974 0.41125 0.42140 0.42925 0.43673 0.43942 0.44974 0.45710 0.45915 0.45957 0.47460 0.47573 0.48421 0.50038 0.50969 0.52268 0.55257 0.55802 RFO step: Lambda=-3.52940782D-07. 1 2 3 0.00248105 0.00000247 0.00000000 0.00000308 0.00000281 0.00000281 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.43289 3.61085 2.78402 2.63472 2.66542 2.53655 2.66139 2.56773 2.59209 2.56394 2.61649 2.60489 1.91978 1.91923 2.59083 2.58043 2.93694 2.93083 2.92279 2.09597 2.08868 2.09139 2.91816 2.09388 2.09956 2.09048 2.09343 2.08551 2.70700 2.09076 2.08849 2.08786 2.05665 2.68121 2.85104 2.08253 2.07743 2.68465 2.66531 2.06884 2.67465 2.07024 2.67000 2.07184 2.06873 1.75854 2.19480 2.23639 1.85148 1.81629 1.95539 2.07934 2.07913 2.08281 2.12057 2.05709 1.94357 1.89551 1.87056 1.96320 1.89413 1.89402 1.98327 1.87984 1.87983 1.91036 1.92000 1.88784 1.98952 1.90224 1.90088 1.89440 1.91240 1.86000 1.94187 1.93716 1.94105 1.88482 1.87672 1.87950 2.22942 1.84202 2.21173 1.93423 1.93465 1.95437 1.87912 1.88266 1.87584 1.98295 2.12048 2.17974 1.93203 2.33141 2.01975 2.11204 2.08303 2.08809 2.21202 2.04736 2.02380 1.96772 1.82776 1.83006 1.95889 1.92392 1.94999 2.03047 2.13521 2.11748 2.07725 2.07919 2.12672 2.07698 2.10226 2.10394 2.15506 2.01914 2.10898 2.06478 2.11900 2.09941 -0.02205 3.11130 1.73454 -0.40006 -2.45525 1.31847 -0.80077 -2.83326 -1.78398 2.37997 0.34748 0.03420 -3.11348 -3.13944 -0.00393 3.11075 -0.03713 0.00222 3.13752 0.00057 -3.13448 -0.00315 3.14006 3.13159 -0.00269 0.00091 -3.13677 3.12104 -0.01228 0.00666 -3.13880 -0.00937 3.13571 -3.11211 0.03297 3.13758 0.00293 -0.00061 -3.14158 1.09366 -3.08741 -1.01539 -3.01843 -0.91631 1.15571 -0.97546 1.12666 -3.08450 -3.00946 -0.89035 1.13240 1.14128 -3.02280 -1.00005 -0.95452 1.16458 -3.09586 0.98622 -1.11315 3.07794 -3.13756 1.04626 -1.04583 -1.04169 -3.14105 1.05004 0.97769 3.06315 -1.12536 -1.14575 0.93971 3.03438 3.11272 -1.08501 1.00967 0.00452 -3.13837 3.14012 -0.00277 0.01684 -3.13288 -3.12307 0.01039 1.82212 -1.32634 -2.40202 0.73271 -0.21630 2.91843 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-0.00001 -0.00002 0.00001 -0.00009 -0.00008 -0.00009 0.00003 0.00000 0.00012 -0.00006 0.00007 0.00005 0.00000 0.00002 -0.00006 0.00000 -0.00004 -0.00003 -0.00008 -0.00005 -0.00003 -0.00007 -0.00005 -0.00003 -0.00001 0.00004 0.00010 0.00007 -0.00006 -0.00003 -0.00003 -0.00005 -0.00003 -0.00008 0.00000 -0.00004 -0.00053 0.00013 -0.00020 0.00005 0.00007 0.00003 -0.00015 0.00004 -0.00006 0.00004 -0.00001 0.00003 0.00001 -0.00002 -0.00003 0.00002 -0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00005 -0.00001 0.00000 0.00002 0.00010 -0.00008 -0.00008 0.00001 0.00004 0.00013 -0.00002 -0.00011 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00011 -0.00007 0.00018 0.00001 -0.00003 0.00002 -0.00026 0.00014 0.00012 0.00010 0.00004 -0.00013 0.00030 0.00011 0.00001 -0.00025 -0.00013 0.00001 -0.00002 0.00007 -0.00005 -0.00006 -0.00003 0.00008 0.00000 0.00000 0.00000 -0.00006 0.00008 -0.00002 0.00005 -0.00001 -0.00004 -0.00045 -0.00069 0.00060 0.00067 0.00061 -0.00137 -0.00137 -0.00138 -0.00094 -0.00094 -0.00095 0.00001 0.00109 -0.00034 0.00073 0.00022 -0.00077 0.00058 -0.00041 -0.00162 -0.00059 0.00207 0.00104 0.00132 0.00003 0.00007 -0.00120 0.00022 0.00046 -0.00033 0.00093 0.00078 -0.00035 0.00049 -0.00064 -0.00011 -0.00030 0.00041 -0.00006 0.00056 0.00055 0.00059 0.00054 0.00054 0.00057 0.00052 0.00051 0.00055 -0.00099 -0.00094 -0.00095 -0.00100 -0.00095 -0.00096 -0.00098 -0.00092 -0.00093 -0.00107 -0.00105 -0.00111 -0.00105 -0.00103 -0.00109 -0.00105 -0.00103 -0.00109 -0.00166 -0.00168 -0.00167 -0.00169 -0.00171 -0.00170 -0.00172 -0.00173 -0.00172 -0.00177 -0.00095 -0.00071 0.00012 0.00094 0.00070 -0.00013 -0.00036 0.00079 0.00098 0.00096 0.00114 0.00068 0.00086 0.00010 0.00024 -0.00009 0.00004 0.00000 0.00016 -0.00015 0.00002 0.00011 0.00022 -0.00006 0.00005 -0.00032 -0.00043 0.00017 0.00006 3.43260 3.61024 2.78400 2.63477 2.66556 2.53654 2.66144 2.56783 2.59205 2.56393 2.61647 2.60490 1.91970 1.91915 2.59074 2.58046 2.93694 2.93095 2.92273 2.09604 2.08874 2.09139 2.91818 2.09382 2.09956 2.09044 2.09339 2.08543 2.70695 2.09074 2.08842 2.08781 2.05662 2.68120 2.85107 2.08263 2.07749 2.68458 2.66528 2.06881 2.67460 2.07022 2.66992 2.07184 2.06868 1.75801 2.19493 2.23620 1.85154 1.81636 1.95542 2.07918 2.07917 2.08275 2.12061 2.05707 1.94360 1.89551 1.87055 1.96317 1.89415 1.89400 1.98324 1.87985 1.87981 1.91038 1.92002 1.88785 1.98951 1.90224 1.90085 1.89445 1.91239 1.86000 1.94188 1.93726 1.94097 1.88474 1.87672 1.87954 2.22956 1.84199 2.21162 1.93423 1.93463 1.95436 1.87911 1.88266 1.87586 1.98284 2.12041 2.17991 1.93205 2.33138 2.01976 2.11178 2.08317 2.08821 2.21211 2.04740 2.02367 1.96802 1.82786 1.83008 1.95864 1.92379 1.95000 2.03045 2.13528 2.11743 2.07719 2.07916 2.12681 2.07699 2.10225 2.10394 2.15500 2.01922 2.10896 2.06483 2.11898 2.09937 -0.02250 3.11061 1.73514 -0.39939 -2.45464 1.31710 -0.80214 -2.83464 -1.78492 2.37902 0.34652 0.03421 -3.11239 -3.13978 -0.00319 3.11097 -0.03790 0.00279 3.13711 -0.00105 -3.13508 -0.00108 3.14110 3.13291 -0.00267 0.00098 -3.13796 3.12127 -0.01182 0.00633 -3.13788 -0.00859 3.13536 -3.11162 0.03233 3.13747 0.00264 -0.00020 3.14155 1.09422 -3.08686 -1.01480 -3.01788 -0.91577 1.15628 -0.97494 1.12717 -3.08396 -3.01045 -0.89129 1.13145 1.14028 -3.02375 -1.00101 -0.95550 1.16366 -3.09679 0.98514 -1.11420 3.07683 -3.13861 1.04524 -1.04692 -1.04274 3.14111 1.04895 0.97603 3.06148 -1.12702 -1.14744 0.93800 3.03268 3.11100 -1.08674 1.00794 0.00275 -3.13931 3.13941 -0.00266 0.01778 -3.13218 -3.12320 0.01002 1.82291 -1.32536 -2.40106 0.73385 -0.21562 2.91929 -0.00206 -3.13579 -3.13656 0.01289 -0.00098 -3.14083 3.13253 -0.00732 0.00322 -3.13804 -3.14011 0.00182 -0.00273 3.13853 3.13869 -0.00323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000027 0.008902 0.002481 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.278080e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 15 18 18 18 19 20 20 21 21 22 22 23 16 18 9 12 14 14 15 12 17 16 17 17 38 39 19 22 9 10 11 24 25 26 13 27 28 29 30 31 15 32 33 34 35 16 19 36 37 20 21 40 23 41 23 42 43 1.8166 1.9108 1.4732 1.3942 1.4105 1.3423 1.4083 1.3588 1.3717 1.3568 1.3846 1.3784 1.0159 1.0156 1.371 1.3655 1.5542 1.5509 1.5467 1.1091 1.1053 1.1067 1.5442 1.108 1.111 1.1062 1.1078 1.1036 1.4325 1.1064 1.1052 1.1049 1.0883 1.4188 1.5087 1.102 1.0993 1.4207 1.4104 1.0948 1.4154 1.0955 1.4129 1.0964 1.0947 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 16 9 9 12 14 12 16 17 17 38 19 9 9 9 10 10 11 2 2 2 8 8 25 8 8 8 13 13 27 8 8 8 29 29 30 2 2 4 10 10 10 32 32 33 2 2 3 3 3 12 1 1 5 4 4 5 1 1 1 19 19 36 7 7 18 19 19 21 20 20 23 7 7 23 21 21 22 1 2 2 2 3 4 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 18 12 14 14 15 17 17 38 39 39 22 10 11 24 11 24 24 8 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 4 15 15 32 33 34 33 34 34 3 35 35 12 16 16 5 15 15 5 6 6 19 36 37 36 37 37 18 20 20 21 40 40 23 41 41 23 42 42 22 43 43 100.757 125.7528 128.1359 106.0821 104.0657 112.0357 119.1373 119.1256 119.336 121.4998 117.8625 111.3582 108.6046 107.1754 112.4831 108.5256 108.5192 113.6328 107.707 107.7062 109.4557 110.0082 108.165 113.9913 108.9904 108.9123 108.5409 109.5726 106.57 111.2608 110.9909 111.214 107.9924 107.5279 107.6877 127.7365 105.5398 126.7227 110.823 110.8474 111.977 107.6655 107.8683 107.4779 113.6146 121.4947 124.8897 110.6972 133.5799 115.7229 121.0109 119.3487 119.6388 126.7392 117.3052 115.9553 112.742 104.7229 104.855 112.2363 110.2327 111.7263 116.3374 122.3385 121.3228 119.0175 119.1288 121.8522 119.0024 120.4505 120.5471 123.4758 115.6884 120.8358 118.3029 121.4097 120.2874 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 18 18 16 16 16 12 12 12 14 14 14 9 9 14 14 9 9 12 12 15 15 14 14 17 17 12 12 17 17 16 16 38 38 39 39 22 22 19 19 10 10 10 11 11 11 24 24 24 9 9 9 11 11 11 24 24 24 9 9 9 10 10 10 24 24 24 8 8 8 27 27 27 28 28 28 2 2 4 4 3 3 12 12 1 1 36 36 37 37 7 7 18 18 19 19 40 40 20 20 41 41 7 7 42 1 1 1 1 1 2 2 2 2 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 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 16 16 18 18 18 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 15 15 12 12 17 17 16 16 17 17 17 17 17 17 19 19 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 5 15 19 36 37 8 25 26 8 25 26 4 15 4 15 3 35 3 35 2 35 12 16 2 15 5 6 1 15 4 6 4 5 4 5 18 20 23 42 2 25 26 2 25 26 2 25 26 13 27 28 13 27 28 13 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 3 16 3 16 1 5 1 5 7 20 7 20 7 20 21 40 21 40 23 41 23 41 22 43 22 43 21 43 21 -1.2632 178.2642 99.3818 -22.9218 -140.6755 75.5426 -45.8807 -162.3338 -102.2146 136.3621 19.909 1.9593 -178.3892 -179.8765 -0.225 178.2329 -2.1274 0.127 179.7668 0.0329 -179.5927 -0.1805 179.912 179.4268 -0.1544 0.0522 -179.7234 178.8226 -0.7035 0.3815 -179.8402 -0.537 179.663 -178.3109 1.8891 179.7702 0.1679 -0.0349 180.0009 62.6622 -176.8955 -58.1774 -172.9431 -52.5008 66.2174 -55.8895 64.5528 -176.7291 -172.4291 -51.0134 64.8815 65.3905 -173.1937 -57.2989 -54.6902 66.7255 -177.3797 56.506 -63.7787 176.353 -179.7688 59.9464 -59.9218 -59.6844 180.0309 60.1626 56.0178 175.5058 -64.4782 -65.6468 53.8412 173.8572 178.3456 -62.1664 57.8496 0.2592 -179.8152 179.9154 -0.159 0.9651 -179.5009 -178.9388 0.5952 104.3998 -75.9936 -137.6257 41.981 -12.3929 167.2138 -0.1235 -179.6812 -179.7063 0.736 -0.0558 -179.9657 179.4894 -0.4206 0.1786 -179.8087 -179.9116 0.1011 -0.1383 179.8492 179.8241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2763999999998 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10.967285 9.205777 9.931469 10.759300 7.833900 1.822061 0.000000 6.038539 4.960121 6.033391 2.524011 3.269861 1.015906 7.744177 5.375560 5.249814 6.504774 6.059157 3.860734 7.024495 6.092159 4.713342 4.423830 2.072528 5.934433 6.395177 5.742536 6.706254 8.437272 8.033654 4.474535 4.747995 6.312119 6.384796 7.415115 5.581153 7.019941 6.427366 6.359685 7.901599 7.491561 7.086071 5.020014 6.817975 0.000000 5.110228 5.667629 6.075705 3.271554 2.508166 1.015612 6.227755 6.582239 6.340211 7.486657 7.508455 4.336359 8.011094 6.509811 4.667693 3.861411 2.074454 4.542671 4.931414 4.377864 5.395778 6.933602 6.627904 5.683384 5.992141 7.374315 7.126641 8.425949 7.156919 8.439639 7.895329 7.288762 8.743426 8.644651 7.583017 3.569157 5.389124 1.772489 0.000000 3.448281 6.114692 5.455373 4.614104 2.664482 3.798751 3.419293 8.066127 7.243359 8.774020 9.227568 4.867046 9.693946 6.345049 4.348980 3.200803 3.525076 2.758033 2.175080 1.094783 2.194896 3.862770 3.442627 7.502906 7.004511 7.993463 8.125033 9.486280 8.970791 9.899845 9.902616 9.224904 10.252244 10.502644 7.352413 2.641450 3.804821 4.692034 3.445697 0.000000 5.527315 8.161292 7.491175 6.794757 5.171331 5.876170 3.934714 10.201499 9.195199 11.024283 11.232493 7.054609 12.052552 8.336470 6.574918 5.588917 5.834713 4.730231 3.439408 2.180735 1.095526 3.430093 2.186223 9.721432 8.797733 9.827301 10.420229 11.642051 10.839005 11.826791 11.992399 11.640300 12.649338 12.810900 9.244233 4.896323 5.567126 6.593644 5.447605 2.543424 0.000000 5.660603 10.228507 8.673895 9.285185 6.990607 8.554556 2.089150 12.449783 11.580901 12.800043 13.781777 9.157005 13.686894 9.906773 8.098384 6.908575 8.217793 4.536817 3.316350 3.864852 3.433132 1.096369 2.187773 11.974428 11.556187 12.148988 11.916107 13.420335 13.683556 14.355247 14.460358 13.250606 13.975301 14.649252 10.716284 5.336997 4.495942 9.510285 7.977657 4.957819 4.355136 0.000000 6.390455 10.050418 8.907725 8.913158 6.939454 8.042932 3.425334 12.252132 11.240508 12.882963 13.410233 8.976178 13.893630 9.954002 8.191701 7.100834 7.893291 5.387047 3.879758 3.439040 2.194689 2.180567 1.094724 11.794646 10.985015 11.806969 12.142277 13.476783 13.121897 13.971361 14.166489 13.483686 14.357369 14.747764 10.793672 5.916637 5.823982 8.866029 7.501434 4.370319 2.542696 2.526994 0.000000 0.6098087 0.0975546 0.0924323 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= 257 257 257 259 259 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= 16653 NPrTT= 83978 LenC2= 13426 LenP2D= 41075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.26D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 258 258 258 258 258 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1346.54648619240 -1346.61096877838 -0.064482585975 -1346.87417924943 -0.263210471051 -1346.87660981639 -0.002430566965 -1346.93535007542 -0.058740259029 -1346.93881168130 -0.003461605877 -1346.93934306150 -0.000531380198 -1346.93939818623 -0.000055124733 -1346.93940615822 -0.000007971987 -1346.93934993720 0.000056221013 -1346.93935009263 -0.000000155421 -1346.93935028612 -0.000000193492 -1346.93935059948 -0.000000313360 -1346.93935061436 -0.000000014885 -1346.93935061562 -0.000000001259 -1346.93935061580 -0.000000000178 -1346.93935061583 -0.000000000034 -1346.93935062 17 1.341731166985e+03 -7.095690885554e+03 2.435953002897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42928043e+00 1.65017117e+00 -6.75931127e-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 16 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003648042 -0.043138857 0.007270326 -0.002844007 -0.010388299 0.000348753 -0.004987010 -0.007178967 0.002718246 -0.000590227 -0.002472708 -0.001673462 0.013469023 0.024995483 -0.007645123 0.003849531 -0.008800374 0.005877119 -0.001271808 -0.004315684 0.005413550 -0.004201410 0.000604572 -0.002298222 -0.003429212 0.009000897 -0.003760325 -0.005545473 -0.002712836 0.001025884 0.003152914 0.005094305 0.004205631 -0.016366917 0.000290744 0.007313472 0.003352301 -0.002573432 0.004252957 -0.001809185 0.022997945 -0.000174716 0.023548951 0.004303927 -0.011339406 0.011262275 0.007725297 -0.003380897 -0.004915557 -0.009234314 -0.000272353 -0.012562952 0.020231630 0.022739318 -0.011873790 0.003514563 0.004560222 0.007562548 0.003078090 0.001667902 0.001800074 0.006756947 -0.008937356 -0.003702050 -0.003453864 0.001358569 -0.008239870 -0.003245834 -0.002586721 0.002066539 -0.004497324 -0.005513116 -0.000465378 -0.005887676 0.004782355 -0.001711477 0.000725274 0.003446628 -0.000210403 0.000737953 0.000481686 0.001333060 0.000304071 -0.002628836 -0.002392351 0.005131188 -0.002905816 0.002444214 -0.005427415 -0.005533241 0.003225905 0.001585075 0.002712329 -0.004407012 0.003163815 0.003013619 0.002036968 -0.004774687 0.003017353 0.005090422 0.002573575 -0.000730281 0.002352461 -0.003997788 -0.001695275 0.004164360 -0.005717857 -0.005975915 0.000889226 0.000298993 -0.010552183 0.007315474 0.001901675 -0.005559714 -0.009293236 -0.000380598 0.002553012 0.002944965 0.000624708 0.001303648 0.000478279 0.002518399 -0.002918358 -0.000344740 0.000141215 -0.000311352 -0.004823466 -0.000101824 -0.003669911 0.043138857 0.007729169 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1346.95344857639 -1346.95347830344 -0.000029727045 -1346.95347794017 0.000000363269 -1346.95347845537 -0.000000515203 -1346.95347849941 -0.000000044036 -1346.95347850390 -0.000000004494 -1346.95347850435 -0.000000000449 -1346.95347850439 -0.000000000036 -1346.95347850440 -0.000000000011 -1346.95347850 9 1.341304246265e+03 -7.063510717315e+03 2.420102306319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.093301 -14.064105 -14.020032 -14.004908 -14.003260 -13.999027 -13.995565 -10.012547 -9.980440 -9.976937 -9.965196 -9.949269 -9.946353 -9.934837 -9.934273 -9.923522 -9.922090 -9.916146 -9.912554 -9.912201 -9.897143 -9.892233 -9.885836 -7.694011 -5.717141 -5.711735 -5.703992 -0.955102 -0.917264 -0.863603 -0.841062 -0.830630 -0.813337 -0.739896 -0.735265 -0.728958 -0.704070 -0.680907 -0.670687 -0.642551 -0.622513 -0.590193 -0.589184 -0.576430 -0.569189 -0.544441 -0.535311 -0.518979 -0.500826 -0.488227 -0.465710 -0.460351 -0.441253 -0.438143 -0.433535 -0.427817 -0.417619 -0.413395 -0.399240 -0.398609 -0.392231 -0.382653 -0.380017 -0.364956 -0.359233 -0.354340 -0.350712 -0.342366 -0.339492 -0.335074 -0.322617 -0.319884 -0.314496 -0.297380 -0.293169 -0.289472 -0.283639 -0.273224 -0.269630 -0.256482 -0.236782 -0.233528 -0.229157 -0.209682 -0.204786 -0.200628 -0.184783 -0.067842 -0.060869 -0.054086 -0.031041 -0.003233 0.014249 0.033977 0.060206 0.073162 0.076326 0.086487 0.094609 0.095029 0.100128 0.102860 0.110184 0.114064 0.115418 0.122915 0.126324 0.127225 0.132128 0.137561 0.140839 0.150600 0.156817 0.159103 0.160935 0.168658 0.172186 0.176152 0.179101 0.183044 0.192231 0.197781 0.201873 0.207766 0.210628 0.221158 0.222649 0.227762 0.243590 0.245402 0.248327 0.254181 0.258109 0.260830 0.263891 0.270780 0.275011 0.284253 0.287020 0.292507 0.295569 0.299299 0.310020 0.315842 0.322011 0.325961 0.330516 0.333582 0.335463 0.340183 0.344135 0.350030 0.353432 0.357966 0.358618 0.363089 0.374412 0.382583 0.390617 0.392858 0.393262 0.402022 0.405788 0.415017 0.415672 0.429122 0.430245 0.440469 0.443578 0.446922 0.455314 0.458136 0.469061 0.475610 0.484394 0.492958 0.499295 0.502709 0.524768 0.542604 0.544025 0.556714 0.562570 0.565063 0.572177 0.587215 0.591872 0.604878 0.616217 0.629461 0.643844 0.647882 0.653771 0.664959 0.673237 0.678600 0.686557 0.714733 0.736341 0.740764 0.755054 0.764630 0.776153 0.793591 0.819387 0.829275 0.839837 0.856061 0.878881 0.882173 0.887988 0.889995 0.902389 0.926052 0.933184 0.945892 0.956363 0.962717 0.976705 0.991781 1.005578 1.011571 1.036573 1.046697 1.064253 1.075707 1.095497 1.102762 1.112799 1.120262 1.128438 1.132216 1.160983 1.166993 1.192406 1.194069 1.206950 1.227648 1.229978 1.275051 1.304059 1.314121 1.340446 1.358040 1.390665 1.408758 1.443677 1.461688 1.480477 1.495658 1.556018 5.140148 5.153482 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74110 1.22726 0.97900 1.00639 1.09083 0.86382 1.79168 1.79622 1.80608 0.21182 0.21123 0.20967 0.61429 0.67117 0.79683 0.38369 0.52776 0.78875 1.15921 0.83097 0.82924 0.71134 0.99945 0.98030 1.10459 0.14351 0.04699 0.36231 1.15985 0.83023 0.89191 0.77099 0.95710 1.05446 0.88490 0.05050 0.20845 0.23970 1.15964 0.83044 0.87597 0.72972 1.02003 0.99237 0.94661 0.16041 0.07142 0.27698 1.15960 0.83049 0.86708 0.74202 1.05963 0.95038 0.95877 0.24304 -0.04606 0.32448 1.15905 0.83137 0.82113 0.72438 1.03204 0.95285 1.17238 0.23230 0.18593 0.48126 1.15979 0.83028 0.89248 0.74469 0.92422 0.94313 1.04769 -0.07560 0.28956 0.27379 1.17435 0.81415 0.72647 0.54773 0.86133 0.88294 0.86411 0.02708 0.07099 0.04551 1.17433 0.81417 0.73421 0.66616 0.78602 0.94216 0.90555 0.07153 0.18130 0.13481 1.17430 0.81426 0.72371 0.62173 0.90631 0.87460 0.87294 0.15308 0.13952 0.08002 1.17424 0.81432 0.72294 0.70686 0.88640 0.90877 0.91154 0.17112 0.21222 0.22070 1.17428 0.81404 0.76837 0.25991 0.86181 0.89821 0.83349 0.06928 -0.01758 0.17864 1.17425 0.81437 0.72408 0.69162 0.90603 0.91605 0.88115 0.20526 0.22807 0.16481 1.17441 0.81416 0.77792 0.43714 0.88700 0.84246 0.83904 0.13763 0.12459 0.21180 1.17420 0.81396 0.75086 0.37908 0.90757 0.84952 0.88346 -0.12088 0.11541 0.16400 1.17442 0.81393 0.74772 0.69453 0.88325 0.87877 0.79096 0.10031 0.02218 0.21638 1.17442 0.81430 0.78110 0.23938 0.86171 0.85909 0.80881 0.28477 0.02501 0.20191 1.17431 0.81410 0.71610 0.87281 0.86726 0.88850 0.90156 0.13751 0.20281 0.22457 1.17446 0.81405 0.77049 0.34035 0.86279 0.80849 0.87440 -0.08133 0.14334 0.06833 1.17439 0.81405 0.75600 0.53277 0.93940 0.81489 0.86058 0.15760 0.18172 0.06307 1.17444 0.81415 0.76101 0.50221 0.90565 0.81093 0.87907 -0.03353 0.20000 0.16617 1.17444 0.81418 0.77022 0.49302 0.91058 0.81916 0.84840 0.15908 0.20098 0.16557 1.17441 0.81418 0.75689 0.50986 0.91901 0.81497 0.87614 0.06420 0.13447 0.11222 0.51380 0.24978 0.51087 0.25103 0.51267 0.28004 0.51469 0.26229 0.51296 0.30316 0.51061 0.27154 0.50984 0.28524 0.51122 0.25981 0.51007 0.27564 0.51063 0.26884 0.51247 0.27277 0.51250 0.21635 0.49953 0.20224 0.50607 0.19988 0.48923 0.18236 0.48936 0.18234 0.51081 0.21740 0.51508 0.24880 0.51649 0.24371 0.51366 0.25645 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 S N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.282401 -0.167912 -0.048089 -0.063597 -0.089441 -0.592688 -0.030045 -0.014654 -0.410242 -0.360470 -0.729112 0.159545 -0.705687 -0.246155 0.082807 -0.322451 -0.050509 -0.799520 0.224618 -0.294465 -0.180093 -0.355627 -0.176368 0.236416 0.238102 0.207284 0.223013 0.183888 0.217849 0.204924 0.228965 0.214284 0.220536 0.214763 0.271149 0.298227 0.294056 0.328407 0.328303 0.271791 0.236114 0.239799 0.229885 0.00000 1.34990369e+00 1.86627360e+00 -8.55862733e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4311 4.7436 -2.1754 6.2455 -121.3542 -141.8554 -141.7800 -12.6911 4.8416 3.4499 13.6423 -6.8589 -6.7834 -12.6911 4.8416 3.4499 5.1807 187.7674 -86.2980 23.5656 39.2613 -110.6980 1.9987 43.3989 -30.3004 12.6095 -12371.3686 -1513.2360 -982.6552 93.5909 448.9639 223.8696 161.7604 83.4211 96.3889 -2517.0236 -2383.7842 -429.9987 41.3856 15.6352 34.4645 0 -1346.9534785 5.816E-9 4.216E-5 10.1427331,-5.0994212,-5.0433119,-9.4355398,3.5995813,2.5649407 C01 [X(C16H20N6S1)] 1.3499037 1.8662736 -0.8558627 @ -0.000062525 0.000084535 0.000027930 0.000016369 0.000014655 -0.000018085 -0.000072142 -0.000039374 -0.000167023 -0.000005709 0.000050831 0.000032066 -0.000076356 -0.000085025 0.000044870 0.000006483 0.000043637 0.000009293 0.000052198 0.000002798 -0.000016373 0.000002217 -0.000000487 0.000004109 0.000029838 -0.000041048 0.000018458 0.000000028 -0.000057021 0.000012965 0.000014777 0.000008706 -0.000007533 -0.000039808 0.000027864 -0.000096658 0.000025379 0.000006545 0.000037918 0.000070877 -0.000070186 0.000054200 -0.000011433 0.000048164 0.000181228 0.000093380 0.000057369 -0.000002343 -0.000030643 0.000029674 -0.000058404 0.000073528 -0.000097641 -0.000082704 0.000004219 0.000039567 0.000000876 -0.000014231 0.000003725 -0.000020470 -0.000033914 -0.000013584 0.000025494 -0.000047936 0.000041210 -0.000035415 0.000052053 -0.000003728 0.000022621 -0.000022371 0.000024815 0.000023712 -0.000008805 0.000036880 -0.000028508 0.000001023 0.000007298 0.000002753 0.000030439 0.000008322 -0.000007131 -0.000009261 0.000011893 0.000001365 0.000022774 -0.000030525 0.000022405 -0.000009948 0.000040067 0.000016628 -0.000037617 -0.000014178 -0.000031504 0.000022344 -0.000028150 -0.000017878 -0.000012394 0.000028610 -0.000025349 -0.000031741 -0.000025623 0.000020128 -0.000008153 0.000019591 0.000007359 0.000014766 0.000050392 0.000001842 -0.000011031 -0.000036777 -0.000003398 -0.000053550 -0.000061097 0.000035772 0.000061072 -0.000044959 -0.000004586 -0.000008465 -0.000020964 0.000011306 -0.000003102 -0.000009929 0.000015627 -0.000004582 -0.000001261 -0.000023440 0.000021953 -0.000005590 0.000015879 308.2763999999998 AuxInfo=1/0/N:13,11,10,21,23,20,22,9,18,14,8,19,15,12,16,17,6,7,3,4,5,2,1/CRV:4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,21.2/rA:43SNN2N2N2NN2CCCCC3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s8;s8;s2s4;s10;s2s3;s3s12;s1s5s15;s4s5s6;s1;s7s18;s19;s20;s7;s21s22;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;s14;s18;s18;s6;s6;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000242662 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H20N6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2763999999998 0 1 AuxInfo=1/0/N:13,11,10,21,23,20,22,9,18,14,8,19,15,12,16,17,6,7,3,4,5,2,1/CRV:4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,21.2/rA:43SNN2N2N2NN2CCCCC3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s8;s8;s2s4;s10;s2s3;s3s12;s1s5s15;s4s5s6;s1;s7s18;s19;s20;s7;s21s22;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;s14;s18;s18;s6;s6;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9877.inp" -scrdir="/scratch/" chk=000242662-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 000242662 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 32 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000317 0.000076 0.083961 0.026232 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.361673e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1955.1507239683 278 644 278 87 87 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 0 308.2763999999998 AuxInfo=1/0/N:13,11,10,21,23,20,22,9,18,14,8,19,15,12,16,17,6,7,3,4,5,2,1/CRV:4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,21.2/rA:43SNN2N2N2NN2CCCCC3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s8;s8;s2s4;s10;s2s3;s3s12;s1s5s15;s4s5s6;s1;s7s18;s19;s20;s7;s21s22;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;s14;s18;s18;s6;s6;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.041909 0.000000 3.328138 2.303909 0.000000 4.683484 2.471667 3.648841 0.000000 2.771389 4.086040 3.768999 2.463876 0.000000 5.108560 4.801852 5.493440 2.348687 2.342616 0.000000 3.721116 8.393148 6.885586 7.401210 5.031404 6.751255 0.000000 7.165572 2.534080 4.602981 3.563735 5.740070 5.618678 10.519782 0.000000 6.486986 1.473240 3.724536 3.089269 5.218838 5.372486 9.758650 1.554159 0.000000 7.258978 3.075593 4.561673 4.537185 6.322718 6.599291 10.832018 1.550929 2.564471 0.000000 8.634927 3.854512 6.042142 4.663359 7.017589 6.514642 11.884537 1.546672 2.518211 2.575309 0.000000 4.104798 1.394236 2.336981 1.358786 2.713841 3.534308 7.271079 3.313068 2.552380 3.970141 4.645993 0.000000 8.129686 4.451972 5.782949 5.434428 7.107446 7.183205 11.656329 2.595686 3.958279 1.544221 3.166691 5.093789 0.000000 4.613656 1.410479 1.342286 3.570808 4.499843 5.761258 8.127503 3.568073 2.593511 3.562294 4.915494 2.241176 4.953491 0.000000 2.799950 2.250784 1.408347 2.495198 2.399571 4.110180 6.207705 4.469587 3.687318 4.755919 5.903648 1.432481 5.850982 2.168880 0.000000 1.816609 3.568952 2.598372 2.867005 1.356781 3.590655 4.944380 5.586898 4.926636 5.927666 6.995114 2.414404 6.845203 3.575867 1.418836 0.000000 4.056363 3.615413 4.115557 1.371676 1.384588 1.378446 6.322294 4.853139 4.434744 5.692985 5.970077 2.264143 6.451230 4.442802 2.732744 2.363750 0.000000 1.910778 6.438282 5.091118 5.380678 2.959937 4.920916 2.447695 8.351926 7.790559 8.597719 9.756159 5.254575 9.309496 6.289036 4.233628 2.871738 4.323076 0.000000 2.855898 7.192597 5.892798 6.057217 3.692003 5.402399 1.371007 9.256884 8.516495 9.655513 10.590245 6.008863 10.487362 7.066720 5.050735 3.735915 4.959311 1.508706 0.000000 3.529694 6.952099 5.997578 5.622016 3.509090 4.825353 2.445747 9.006136 8.159238 9.618463 10.219222 5.746748 10.538387 7.014744 5.031538 3.819054 4.532969 2.554003 1.420654 0.000000 4.774541 8.036121 7.112923 6.743112 4.821315 5.874440 2.839188 10.139848 9.188664 10.829366 11.281744 6.894472 11.813629 8.089558 6.230817 5.122962 5.709334 3.835160 2.439560 1.410419 0.000000 4.862609 9.262961 7.827936 8.235494 5.966773 7.488851 1.365505 11.456479 10.587619 11.870507 12.762231 8.158586 12.769949 9.024375 7.163078 5.954891 7.161815 3.704659 2.343958 2.769125 2.428139 0.000000 5.344066 9.152462 7.972976 8.001055 5.932030 7.163126 2.447298 11.335466 10.379498 11.919382 12.537656 8.044433 12.892788 9.052839 7.221416 6.079171 6.953299 4.293750 2.785783 2.434807 1.415363 1.412902 0.000000 6.787085 2.729938 4.679942 2.934146 5.084725 4.743129 10.004634 1.109142 2.159553 2.174555 2.170747 3.017883 2.790749 3.898438 4.236510 5.137922 4.110189 7.771075 8.712122 8.467717 9.642166 10.966580 10.855678 0.000000 6.793942 2.093468 4.333220 2.901828 5.200730 4.998465 9.796112 2.186635 1.105283 3.516332 2.685281 2.759671 4.770888 3.348861 4.047804 5.128695 4.244108 7.932033 8.512654 7.979999 8.914862 10.526427 10.177736 2.514307 0.000000 7.064456 2.094520 4.005476 4.112837 6.104412 6.417393 10.390165 2.194823 1.106714 2.796795 2.808464 3.398960 4.280056 2.707354 4.309327 5.649462 5.429373 8.517011 9.202669 8.858194 9.831095 11.186044 10.978576 3.084464 1.791414 0.000000 6.310372 2.658708 3.664582 4.237529 5.674074 6.307985 9.947236 2.179803 2.724456 1.108034 3.518300 3.450968 2.168070 2.840044 3.958690 5.122051 5.260309 7.721153 8.823537 8.897482 10.139394 11.021790 11.157871 2.541301 3.761104 3.018342 0.000000 7.883772 3.500810 4.908263 5.339586 7.147015 7.516327 11.504888 2.181008 2.836195 1.111038 2.790448 4.637557 2.183698 3.758563 5.350632 6.633209 6.555532 9.354731 10.361444 10.307988 11.470125 12.508321 12.541185 3.089068 3.814642 2.616564 1.778851 0.000000 8.800427 4.096039 6.385623 4.489447 6.938947 6.153027 11.839620 2.203815 2.743683 3.539405 1.106232 4.712278 4.162810 5.315479 6.078504 7.074717 5.770277 9.797635 10.513144 10.003976 10.986982 12.635056 12.296087 2.522855 2.441306 3.150816 4.361548 3.809523 0.000000 9.170371 4.207505 6.315763 5.445090 7.767729 7.436400 12.498706 2.201578 2.800614 2.841322 1.107794 5.230027 3.562491 5.068907 6.396695 7.604491 6.794730 10.430931 11.234937 10.863947 11.888476 13.352442 13.121631 3.101936 3.059287 2.637003 3.812661 2.601368 1.791098 0.000000 9.254627 4.705924 6.799925 5.289265 7.576966 6.937233 12.512033 2.201238 3.495040 2.842768 1.103607 5.379580 2.849808 5.736422 6.613460 7.626625 6.508505 10.294466 11.213539 10.899488 12.011550 13.443432 13.265876 2.523899 3.704339 3.831016 3.872108 3.151892 1.782432 1.785513 0.000000 7.797825 4.567054 5.845141 5.043231 6.588429 6.519482 11.189899 2.834500 4.233967 2.196221 3.522802 4.906859 1.106384 5.197702 5.674968 6.483435 5.911387 8.791337 10.006144 10.076409 11.381870 12.326825 12.465811 2.575118 4.927262 4.797755 2.553526 3.108744 4.343302 4.185936 3.121945 0.000000 8.352805 5.063240 6.035657 6.220119 7.655211 7.968119 11.945320 3.547915 4.750047 2.195626 4.178626 5.730661 1.105183 5.292630 6.273369 7.258578 7.159191 9.600427 10.848665 11.027680 12.332818 13.108799 13.336342 3.787788 5.665514 4.944140 2.476586 2.547124 5.214596 4.413574 3.871578 1.785393 0.000000 9.135214 5.148958 6.706017 6.076177 7.946322 7.780198 12.624879 2.916463 4.372826 2.209593 2.907231 5.857500 1.104851 5.766335 6.752424 7.768841 7.160579 10.284364 11.422676 11.392929 12.637926 13.708442 13.765933 3.209395 5.054916 4.604641 3.103204 2.536237 3.909276 3.205508 2.294910 1.787432 1.782019 0.000000 5.481902 2.185823 2.158103 4.564134 5.583950 6.810622 8.999651 3.826717 2.898271 3.569678 5.020720 3.276715 5.003989 1.088332 3.228763 4.614422 5.511362 7.241892 8.005052 7.980561 9.006440 9.875493 9.922090 4.407708 3.760113 2.588834 2.941845 3.441620 5.536988 4.942916 5.850149 5.462840 5.222457 5.746981 0.000000 2.436362 6.155719 5.166451 4.760546 2.326416 4.011381 3.289868 7.839631 7.408921 8.176394 9.191878 4.868876 8.792741 6.232142 4.089970 2.686559 3.582626 1.102028 2.179227 2.787698 4.148447 4.443327 4.835155 7.149461 7.493465 8.238785 7.377753 9.018595 9.189761 9.949788 9.664061 8.183337 9.156906 9.725786 7.251404 0.000000 2.436525 7.196681 5.689538 6.263947 3.888682 5.811377 2.516682 9.039007 8.571955 9.134784 10.485753 6.072918 9.745155 6.936161 4.978491 3.695612 5.235078 1.099327 2.152181 3.446990 4.584955 3.876791 4.763086 8.453875 8.804347 9.278404 8.203378 9.895793 10.604578 11.158915 10.967285 9.205777 9.931469 10.759301 7.833900 1.822062 0.000000 6.038539 4.960121 6.033390 2.524012 3.269860 1.015906 7.744176 5.375560 5.249814 6.504774 6.059157 3.860734 7.024495 6.092158 4.713342 4.423830 2.072528 5.934433 6.395177 5.742536 6.706254 8.437272 8.033654 4.474535 4.747995 6.312120 6.384796 7.415115 5.581153 7.019941 6.427366 6.359685 7.901599 7.491561 7.086071 5.020013 6.817975 0.000000 5.110228 5.667629 6.075704 3.271554 2.508166 1.015612 6.227754 6.582239 6.340212 7.486657 7.508454 4.336358 8.011095 6.509810 4.667692 3.861411 2.074453 4.542671 4.931414 4.377863 5.395777 6.933601 6.627903 5.683383 5.992141 7.374315 7.126640 8.425949 7.156920 8.439639 7.895329 7.288762 8.743426 8.644652 7.583017 3.569157 5.389124 1.772489 0.000000 3.448281 6.114691 5.455373 4.614104 2.664481 3.798750 3.419293 8.066127 7.243359 8.774020 9.227567 4.867045 9.693946 6.345049 4.348980 3.200803 3.525075 2.758033 2.175081 1.094783 2.194896 3.862770 3.442627 7.502905 7.004510 7.993463 8.125033 9.486280 8.970790 9.899844 9.902615 9.224903 10.252244 10.502643 7.352412 2.641450 3.804821 4.692033 3.445697 0.000000 5.527315 8.161292 7.491175 6.794756 5.171330 5.876170 3.934714 10.201498 9.195199 11.024284 11.232493 7.054608 12.052552 8.336470 6.574918 5.588917 5.834712 4.730232 3.439408 2.180735 1.095527 3.430094 2.186223 9.721432 8.797733 9.827301 10.420229 11.642050 10.839005 11.826791 11.992399 11.640299 12.649337 12.810900 9.244233 4.896322 5.567126 6.593644 5.447604 2.543424 0.000000 5.660603 10.228506 8.673895 9.285185 6.990607 8.554556 2.089150 12.449783 11.580901 12.800043 13.781776 9.157004 13.686894 9.906772 8.098384 6.908574 8.217792 4.536817 3.316350 3.864852 3.433132 1.096369 2.187773 11.974428 11.556187 12.148988 11.916107 13.420335 13.683556 14.355247 14.460358 13.250606 13.975300 14.649252 10.716283 5.336997 4.495942 9.510285 7.977657 4.957820 4.355137 0.000000 6.390455 10.050418 8.907725 8.913158 6.939454 8.042932 3.425334 12.252132 11.240508 12.882964 13.410232 8.976177 13.893629 9.954001 8.191701 7.100834 7.893291 5.387048 3.879757 3.439040 2.194689 2.180566 1.094724 11.794646 10.985015 11.806970 12.142276 13.476783 13.121897 13.971361 14.166488 13.483686 14.357368 14.747764 10.793672 5.916636 5.823982 8.866029 7.501434 4.370319 2.542697 2.526994 0.000000 C16H20N6S 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 0 308.2763999999998 AuxInfo=1/0/N:13,11,10,21,23,20,22,9,18,14,8,19,15,12,16,17,6,7,3,4,5,2,1/CRV:4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.2,21.2/rA:43SNN2N2N2NN2CCCCC3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s8;s8;s2s4;s10;s2s3;s3s12;s1s5s15;s4s5s6;s1;s7s18;s19;s20;s7;s21s22;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;s14;s18;s18;s6;s6;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6098087 0.0975546 0.0924323 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= 16653 NPrTT= 83978 LenC2= 13426 LenP2D= 41075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.26D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 258 258 258 258 258 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1346.57336261575 -1346.62720016274 -0.053837546994 -1346.89015353620 -0.262953373453 -1346.89732171070 -0.007168174500 -1346.94982671376 -0.052505003066 -1346.95275357984 -0.002926866081 -1346.95329897810 -0.000545398254 -1346.95334427775 -0.000045299652 -1346.95335092578 -0.000006648026 -1346.95335368685 -0.000002761076 -1346.95335379896 -0.000000112106 -1346.95335396225 -0.000000163292 -1346.95335421713 -0.000000254877 -1346.95335423508 -0.000000017956 -1346.95335423635 -0.000000001265 -1346.95335423651 -0.000000000164 -1346.95335423654 -0.000000000028 -1346.95335424 17 1.341304821623e+03 -7.063511496353e+03 2.420102596525e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115335. IVT= 254284 IEndB= 254284 NGot= 939524096 MDV= 187267442 LenX= 187267442 LenY= 187189717 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= 38781 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873891. 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= 38781 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= 1.66D-14 1.00D-09 XBig12= 6.23D+02 1.55D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.70D+02 1.77D+00. 129 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 8.61D-01 7.31D-02. 129 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 4.53D-04 1.46D-03. 89 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 7.91D-08 2.88D-05. 13 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 7.72D-12 2.06D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 1.41D-15 6.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 621 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.574 5.761 219.472 -16.860 1.235 162.426 552.703 27.815 476.775 -61.556 10.571 299.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4177.300S 2018-01-16T22:39:11.000+01:00 -88.09330 -14.06410 -14.02002 -14.00490 -14.00326 -13.99902 -13.99557 -10.01254 -9.98043 -9.97692 -9.96520 -9.94926 -9.94636 -9.93484 -9.93427 -9.92353 -9.92209 -9.91615 -9.91254 -9.91220 -9.89712 -9.89222 -9.88583 -7.69401 -5.71714 -5.71174 -5.70400 -0.95510 -0.91726 -0.86360 -0.84106 -0.83062 -0.81333 -0.73989 -0.73526 -0.72896 -0.70407 -0.68091 -0.67069 -0.64255 -0.62251 -0.59019 -0.58918 -0.57643 -0.56919 -0.54444 -0.53531 -0.51898 -0.50082 -0.48822 -0.46571 -0.46035 -0.44125 -0.43814 -0.43353 -0.42781 -0.41761 -0.41340 -0.39923 -0.39860 -0.39223 -0.38265 -0.38002 -0.36495 -0.35923 -0.35434 -0.35071 -0.34237 -0.33949 -0.33508 -0.32262 -0.31989 -0.31450 -0.29738 -0.29317 -0.28947 -0.28364 -0.27322 -0.26962 -0.25648 -0.23678 -0.23353 -0.22916 -0.20968 -0.20478 -0.20063 -0.18478 -0.06784 -0.06087 -0.05409 -0.03104 -0.00323 0.01425 0.03398 0.06022 0.07317 0.07633 0.08649 0.09461 0.09504 0.10014 0.10286 0.11019 0.11407 0.11544 0.12292 0.12633 0.12723 0.13213 0.13757 0.14084 0.15060 0.15683 0.15910 0.16093 0.16867 0.17220 0.17616 0.17910 0.18305 0.19224 0.19780 0.20188 0.20777 0.21064 0.22117 0.22269 0.22778 0.24360 0.24548 0.24835 0.25421 0.25818 0.26083 0.26391 0.27077 0.27501 0.28425 0.28703 0.29252 0.29561 0.29933 0.31005 0.31586 0.32202 0.32597 0.33052 0.33360 0.33547 0.34022 0.34415 0.35004 0.35348 0.35799 0.35863 0.36307 0.37443 0.38259 0.39062 0.39285 0.39327 0.40204 0.40581 0.41504 0.41569 0.42914 0.43023 0.44047 0.44358 0.44692 0.45531 0.45815 0.46906 0.47564 0.48440 0.49299 0.49932 0.50272 0.52479 0.54259 0.54403 0.55673 0.56258 0.56508 0.57217 0.58721 0.59187 0.60489 0.61623 0.62947 0.64384 0.64790 0.65378 0.66499 0.67325 0.67859 0.68657 0.71476 0.73637 0.74077 0.75508 0.76466 0.77614 0.79360 0.81938 0.82931 0.83986 0.85608 0.87888 0.88219 0.88800 0.89000 0.90240 0.92607 0.93320 0.94590 0.95635 0.96275 0.97672 0.99179 1.00558 1.01158 1.03658 1.04669 1.06426 1.07573 1.09551 1.10277 1.11281 1.12027 1.12844 1.13226 1.16099 1.16700 1.19242 1.19407 1.20697 1.22764 1.22999 1.27506 1.30406 1.31413 1.34047 1.35806 1.39070 1.40874 1.44369 1.46170 1.48048 1.49567 1.55607 5.14015 5.15349 5.27621 7.48877 22.32919 22.36219 22.44436 22.47183 22.48591 22.49888 22.54320 22.58365 22.60180 22.61592 22.62165 22.64648 22.66361 22.66675 22.72619 22.73883 31.45357 31.49136 31.53189 31.53422 31.54907 31.56908 191.74632 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 S N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.282390 -0.167923 -0.048070 -0.063810 -0.089590 -0.592789 -0.029913 -0.013885 -0.410371 -0.360569 -0.729232 0.159782 -0.705745 -0.246201 0.082714 -0.322423 -0.050190 -0.799428 0.224320 -0.294320 -0.180107 -0.355623 -0.176299 0.236216 0.238097 0.207303 0.222988 0.183848 0.217854 0.204906 0.228931 0.214264 0.220552 0.214745 0.271141 0.298220 0.294057 0.328397 0.328278 0.271728 0.236106 0.239796 0.229853 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S N N N N N N C C C C C C C C C C C C C C C C 0.282390 -0.167923 -0.048070 -0.063810 -0.089590 0.063887 -0.029913 0.222331 0.035028 0.046267 -0.077541 0.159782 -0.056185 0.024940 0.082714 -0.322423 -0.050190 -0.207151 0.224320 -0.022592 0.056000 -0.115827 0.053554 0.00000 1.28035023e+00 2.06939316e+00 -3.40922828e-01 3.48573513e+02 5.76059590e+00 2.19472291e+02 -1.68595129e+01 1.23540411e+00 1.62426252e+02 -14.4364 -7.7911 -0.5084 -0.0018 -0.0010 0.0008 9.7834 14.9915 27.9587 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 6.2404 14.8422 27.6648 28.6044 36.9284 53.6830 77.6828 103.8678 120.9792 126.9044 155.3509 174.7363 188.2524 194.8130 206.0783 236.9527 247.3415 262.7376 285.3571 305.3619 341.0812 346.7198 369.5798 402.9786 403.5121 410.4891 435.0712 471.1383 474.1586 507.1669 511.0360 549.2737 571.2605 589.2447 619.9681 632.7908 645.3056 646.6852 712.1427 737.1963 753.9788 759.7612 778.5489 793.2505 795.2491 800.3763 813.5413 819.9710 872.2852 878.3605 897.4678 907.8014 921.9108 961.4472 962.5505 966.5183 967.7281 991.5447 1005.4767 1038.3220 1039.0149 1050.8679 1081.1996 1082.8000 1121.4824 1141.9079 1158.4051 1161.9423 1168.1338 1192.1246 1196.7686 1240.1735 1258.6981 1267.2128 1285.2097 1289.3627 1296.8132 1306.8843 1317.3560 1324.0563 1325.7374 1341.4222 1350.4226 1360.1950 1379.0487 1381.7729 1390.0480 1413.6125 1418.5119 1431.0098 1454.9313 1457.4926 1464.9884 1473.9775 1479.3509 1484.3536 1487.6290 1498.4382 1519.0070 1562.2913 1570.2796 1581.3744 1606.1031 2956.5268 2970.2651 2977.9760 2986.4519 3000.1201 3020.0825 3040.3360 3058.4705 3066.3465 3072.5051 3075.3873 3083.1104 3126.5238 3135.2257 3136.3333 3153.4944 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