Gaussian 09 GINC-KIMIK2079 CBGUSER 000267447 EM64L-G09RevD.01 2-Mar-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 280.1488999999998 0 1 AuxInfo=1/0/N:19,17,14,15,16,21,12,11,9,13,18,20,10,8,7,2,4,5,6,3,1/E:(3,4,5)/CRV:10.3,11.3,12.3,17.1,18.1,19.1/rA:45OOOO1O1O1NNCCCCC3CCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1;s2s9;s8;s4s7s12;s10;s10;s10;s11;s3s5s9;s12;s1s6s8;s3;s9;s11;s12;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s8;s17;s17;s17;s19;s19;s19;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4008.inp" -scrdir="/scratch/" chk=000267447.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267447 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 10 20 11 42 18 21 13 18 20 9 13 25 12 20 35 11 18 22 14 15 16 17 23 13 19 24 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 43 44 45 1.5092 1.3603 1.422 0.9989 1.3795 1.453 1.2171 1.2032 1.2264 1.4695 1.3911 1.0322 1.4847 1.3897 1.0182 1.5667 1.528 1.1328 1.5177 1.5241 1.5195 1.522 1.1194 1.5577 1.521 1.1264 1.0956 1.0966 1.1037 1.0981 1.0979 1.0957 1.1065 1.0963 1.0967 1.0967 1.0977 1.0977 1.1022 1.1002 1.0967 1.0945 1.095 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 18 9 9 13 12 12 20 7 7 7 11 11 18 1 1 1 14 14 15 2 2 2 9 9 17 8 8 8 13 13 19 4 4 7 10 10 10 26 26 27 10 10 10 29 29 30 10 10 10 32 32 33 11 11 11 36 36 37 3 3 5 12 12 12 39 39 40 1 1 6 3 3 3 43 43 44 1 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 20 42 21 13 25 25 20 35 35 11 18 22 18 22 22 14 15 16 15 16 16 9 17 23 17 23 23 13 19 24 19 24 24 7 12 12 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 5 9 9 39 40 41 40 41 41 6 8 8 43 44 45 44 45 45 119.8063 112.2422 116.7257 121.2487 115.7425 121.8371 120.413 118.5734 120.5294 111.8801 108.2726 109.4785 110.1442 108.4668 108.543 108.2494 99.2237 107.8065 113.408 113.6285 113.2508 111.0734 111.163 102.2468 111.0854 109.0553 111.8959 107.6191 110.4082 108.7174 109.8355 110.0622 110.155 122.5355 123.9793 113.4821 111.6191 111.9193 111.4629 107.6867 107.1243 106.7522 111.4821 111.558 111.1405 106.6253 107.901 107.9209 112.0351 112.0341 111.4694 107.0375 106.4581 107.4874 112.5817 110.4677 111.868 107.4875 106.6814 107.4909 122.5437 107.2356 130.2135 111.9274 110.7029 112.1998 105.9033 108.4067 107.3994 125.4712 109.4798 125.0461 108.8724 110.0692 102.6315 110.8192 112.0656 112.0475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 10 10 42 42 42 21 21 18 18 18 13 13 13 25 25 25 9 9 25 25 20 20 20 35 35 35 12 12 35 35 7 7 7 18 18 18 22 22 22 7 7 11 11 22 22 1 1 1 15 15 15 16 16 16 1 1 1 14 14 14 16 16 16 1 1 1 14 14 14 15 15 15 2 2 2 9 9 9 23 23 23 8 8 19 19 24 24 8 8 8 13 13 13 24 24 24 1 1 1 1 1 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 10 10 10 20 20 11 11 11 18 18 21 21 21 9 9 9 9 9 9 13 13 13 13 12 12 12 12 12 12 20 20 20 20 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 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 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 14 15 16 6 8 9 17 23 5 9 43 44 45 11 18 22 11 18 22 4 12 4 12 13 19 24 13 19 24 1 6 1 6 2 17 23 2 17 23 2 17 23 3 5 3 5 3 5 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 4 7 4 7 4 7 39 40 41 39 40 41 39 40 41 -60.927 -179.439 62.3834 1.0494 -178.3652 -68.3674 55.8686 175.4221 -2.6323 178.2541 -70.4455 51.208 170.6425 102.2697 -136.168 -18.0024 -65.5761 55.9861 174.1517 9.2314 -170.1484 176.3325 -3.0473 -71.1646 168.966 48.0201 100.8944 -18.975 -139.9208 176.4082 -3.0094 4.5055 -174.9122 53.199 -71.081 165.1371 -67.2788 168.4412 44.6592 174.0601 49.7801 -74.0018 168.667 -10.3545 -68.7075 112.271 49.9068 -129.1146 -173.1141 -52.3344 67.1409 -64.0479 56.7318 176.2071 67.1688 -172.0515 -52.5762 60.6341 -58.4493 -178.946 -53.9486 -173.032 66.4713 174.6483 55.565 -64.9318 -65.7497 54.5681 175.0667 54.2187 174.5365 -64.9649 -174.4873 -54.1694 66.3292 -67.6438 52.5287 172.2301 56.5854 176.7579 -63.5407 178.7315 -61.096 58.6055 -94.0359 85.3336 26.1963 -154.4343 147.642 -32.9885 68.1037 -173.9977 -54.0311 -50.421 67.4776 -172.5558 -171.8112 -53.9126 66.054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 270 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13420 LenP2D= 41727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.47D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00224 0.00290 0.00418 0.00455 0.00467 0.00488 0.00520 0.00524 0.00753 0.01036 0.01160 0.01421 0.01487 0.01965 0.02065 0.02519 0.02978 0.03847 0.04011 0.04103 0.04213 0.04533 0.04861 0.04966 0.05445 0.05506 0.05550 0.05578 0.05627 0.05633 0.05651 0.05743 0.05761 0.05826 0.05847 0.05878 0.06251 0.06447 0.06646 0.07179 0.07579 0.08156 0.09100 0.10193 0.10569 0.15244 0.15640 0.15773 0.15978 0.15982 0.15988 0.15996 0.16000 0.16000 0.16001 0.16001 0.16001 0.16004 0.16016 0.16023 0.16027 0.16053 0.16083 0.16142 0.16496 0.16796 0.16945 0.17473 0.18074 0.18569 0.19878 0.20174 0.20768 0.21987 0.23200 0.24537 0.24826 0.25020 0.25189 0.25355 0.25720 0.26268 0.26970 0.29823 0.29910 0.30169 0.30385 0.30435 0.30546 0.30745 0.31092 0.31211 0.31751 0.31987 0.33061 0.33467 0.33557 0.33678 0.33908 0.33924 0.33947 0.33962 0.34057 0.34073 0.34095 0.34117 0.34200 0.34211 0.34252 0.34268 0.34296 0.34594 0.35445 0.37954 0.38717 0.42445 0.43448 0.44639 0.45069 0.46734 0.48477 0.49226 0.49990 0.55444 0.81626 0.89146 0.97409 1.04013 RFO step: Lambda=-3.22475538D-08. 1 2 3 0.00141790 0.00000113 0.00000000 0.00000097 0.00000004 0.00000004 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 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 2.89286 2.62595 2.76280 1.89568 2.62825 2.80485 2.39772 2.36342 2.40168 2.76144 2.59755 1.93481 2.79811 2.60031 1.93018 2.99050 2.88676 2.08686 2.91248 2.90700 2.91235 2.90694 2.08524 2.94547 2.90158 2.09149 2.08866 2.08712 2.08056 2.08535 2.08542 2.08706 2.08105 2.08743 2.08867 2.08651 2.08667 2.08774 2.08659 2.08386 2.08688 2.08358 2.08398 2.07614 2.11195 1.92471 2.01869 2.17063 2.02260 2.07808 2.14576 2.07694 2.05708 1.93153 1.89464 1.90516 1.91844 1.89675 1.91733 1.90881 1.77214 1.90778 1.94798 1.96975 1.94667 1.91827 1.96294 1.82744 1.95539 1.87484 1.91867 1.90556 1.91324 1.87941 1.93027 1.90740 1.92713 2.17083 2.13301 1.97857 1.90597 1.92873 1.94041 1.88699 1.89678 1.90392 1.93105 1.93278 1.91491 1.89369 1.89511 1.89547 1.95107 1.92796 1.90549 1.90252 1.88964 1.88563 1.95083 1.90258 1.94012 1.89406 1.87653 1.89850 2.16164 1.92313 2.19812 1.92022 1.92104 1.93544 1.87492 1.91936 1.89169 2.20149 1.91444 2.16725 1.92033 1.92154 1.82830 1.90832 1.94273 1.94154 -1.07391 -3.13422 1.09059 0.03633 -3.11034 -1.19687 0.99461 3.07741 -0.03044 3.08624 -1.03651 1.06793 -3.12628 1.64103 -2.53535 -0.44571 -1.33341 0.77340 2.86304 0.15601 -2.94422 3.12550 0.02528 -1.22945 2.93677 0.83965 1.82157 -0.29540 -2.39252 -3.13819 -0.00155 0.09301 -3.05354 0.91099 -1.28479 2.88958 -1.18161 2.90580 0.79698 3.00278 0.80700 -1.30181 2.97946 -0.18769 -1.18884 1.92719 0.89744 -2.26971 -3.02426 -0.95071 1.16614 -1.07740 0.99614 3.11299 1.13128 -3.07837 -0.96151 1.03826 -1.06216 3.12887 -0.99360 -3.09402 1.09702 3.06837 0.96795 -1.12420 -1.20612 0.91566 2.98679 0.92212 3.04390 -1.16816 3.13149 -1.02991 1.04121 -1.14328 0.95045 3.04300 1.02787 3.12159 -1.06904 3.11112 -1.07834 1.01421 -1.39916 1.70209 0.70744 -2.47450 2.83249 -0.34945 1.17050 -3.04985 -0.95676 -0.93152 1.13132 -3.05877 -3.04491 -0.98208 1.11102 -0.00001 -0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00003 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 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 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 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-0.00048 0.00002 -0.00007 -0.00005 -0.00016 -0.00026 -0.00023 0.00009 0.00001 0.00027 0.00020 -0.00041 -0.00036 -0.00041 -0.00041 -0.00035 -0.00040 -0.00047 -0.00042 -0.00047 0.00015 0.00023 0.00012 0.00020 0.00023 0.00031 0.00027 0.00026 0.00023 0.00025 0.00024 0.00020 0.00021 0.00020 0.00016 0.00023 0.00022 0.00024 0.00022 0.00021 0.00023 0.00024 0.00024 0.00025 0.00014 0.00016 0.00015 0.00020 0.00021 0.00021 0.00016 0.00018 0.00018 -0.00014 -0.00009 -0.00014 -0.00025 -0.00020 -0.00025 -0.00017 -0.00012 -0.00017 -0.00014 0.00017 -0.00007 0.00023 -0.00009 0.00021 0.00001 0.00000 0.00001 -0.00004 -0.00006 -0.00005 -0.00001 -0.00002 -0.00001 -0.00010 -0.00014 0.00006 -0.00002 0.00009 -0.00003 -0.00003 -0.00005 0.00005 0.00007 -0.00001 -0.00001 0.00007 -0.00001 0.00001 -0.00010 -0.00004 0.00005 0.00000 0.00001 -0.00001 -0.00004 0.00000 -0.00005 -0.00006 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00004 -0.00008 -0.00002 -0.00016 0.00015 -0.00003 -0.00004 -0.00006 0.00007 0.00001 0.00002 -0.00011 0.00007 0.00014 -0.00014 -0.00003 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00012 0.00002 -0.00005 0.00007 0.00007 0.00000 -0.00004 0.00003 -0.00010 0.00004 0.00000 0.00006 0.00004 -0.00001 -0.00001 0.00005 -0.00003 0.00000 -0.00002 0.00005 -0.00005 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00001 0.00007 0.00002 -0.00007 0.00002 0.00001 -0.00005 -0.00004 -0.00010 0.00014 0.00006 0.00002 0.00003 -0.00005 -0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00006 -0.00005 -0.00002 0.00001 0.00005 -0.00005 -0.00015 -0.00018 -0.00017 -0.00022 -0.00033 -0.00088 -0.00087 -0.00089 0.00002 0.00001 0.00212 0.00213 0.00204 0.00093 0.00104 0.00082 0.00117 0.00128 0.00106 0.00015 -0.00014 -0.00009 -0.00038 -0.00004 -0.00007 -0.00011 -0.00046 -0.00050 -0.00053 0.00004 -0.00007 0.00046 0.00035 -0.00063 -0.00061 -0.00070 -0.00070 -0.00069 -0.00078 -0.00066 -0.00065 -0.00074 0.00047 0.00046 0.00054 0.00053 0.00067 0.00066 0.00044 0.00043 0.00035 0.00044 0.00043 0.00035 0.00046 0.00045 0.00037 0.00035 0.00037 0.00039 0.00038 0.00039 0.00041 0.00035 0.00037 0.00038 0.00020 0.00018 0.00021 0.00016 0.00014 0.00017 0.00020 0.00019 0.00021 -0.00042 -0.00033 -0.00042 -0.00051 -0.00042 -0.00051 -0.00037 -0.00029 -0.00037 0.00002 0.00030 0.00005 0.00033 0.00015 0.00043 -0.00011 -0.00012 -0.00011 -0.00010 -0.00011 -0.00011 -0.00017 -0.00018 -0.00018 2.89276 2.62581 2.76287 1.89566 2.62835 2.80482 2.39769 2.36338 2.40173 2.76151 2.59754 1.93480 2.79819 2.60030 1.93018 2.99040 2.88672 2.08691 2.91249 2.90702 2.91234 2.90691 2.08525 2.94542 2.90152 2.09149 2.08865 2.08712 2.08056 2.08534 2.08541 2.08705 2.08105 2.08742 2.08865 2.08648 2.08666 2.08773 2.08659 2.08386 2.08687 2.08357 2.08398 2.07614 2.11199 1.92463 2.01867 2.17047 2.02275 2.07805 2.14572 2.07688 2.05715 1.93154 1.89466 1.90505 1.91851 1.89688 1.91719 1.90878 1.77214 1.90778 1.94802 1.96975 1.94666 1.91816 1.96296 1.82739 1.95546 1.87491 1.91867 1.90552 1.91327 1.87932 1.93030 1.90740 1.92719 2.17087 2.13300 1.97856 1.90601 1.92870 1.94041 1.88697 1.89683 1.90387 1.93107 1.93276 1.91493 1.89367 1.89512 1.89546 1.95103 1.92798 1.90549 1.90252 1.88965 1.88564 1.95090 1.90260 1.94005 1.89408 1.87653 1.89845 2.16160 1.92303 2.19826 1.92028 1.92105 1.93547 1.87487 1.91932 1.89167 2.20147 1.91447 2.16723 1.92039 1.92148 1.82828 1.90833 1.94278 1.94149 -1.07407 -3.13440 1.09042 0.03611 -3.11067 -1.19775 0.99374 3.07652 -0.03042 3.08625 -1.03439 1.07006 -3.12424 1.64195 -2.53431 -0.44490 -1.33224 0.77468 2.86410 0.15616 -2.94436 3.12541 0.02490 -1.22948 2.93669 0.83954 1.82111 -0.29590 -2.39305 -3.13816 -0.00163 0.09347 -3.05319 0.91036 -1.28540 2.88888 -1.18231 2.90511 0.79620 3.00212 0.80635 -1.30255 2.97994 -0.18722 -1.18829 1.92773 0.89812 -2.26904 -3.02381 -0.95028 1.16649 -1.07696 0.99658 3.11334 1.13174 -3.07791 -0.96115 1.03862 -1.06179 3.12926 -0.99322 -3.09363 1.09743 3.06872 0.96831 -1.12382 -1.20592 0.91584 2.98700 0.92227 3.04404 -1.16800 3.13170 -1.02973 1.04143 -1.14369 0.95011 3.04258 1.02736 3.12117 -1.06955 3.11075 -1.07863 1.01384 -1.39914 1.70239 0.70749 -2.47417 2.83264 -0.34901 1.17039 -3.04997 -0.95687 -0.93162 1.13121 -3.05888 -3.04508 -0.98226 1.11084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.007967 0.001418 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.357116e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 10 20 11 42 18 21 13 18 20 9 13 25 12 20 35 11 18 22 14 15 16 17 23 13 19 24 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 43 44 45 1.5308 1.3896 1.462 1.0032 1.3908 1.4843 1.2688 1.2507 1.2709 1.4613 1.3746 1.0239 1.4807 1.376 1.0214 1.5825 1.5276 1.1043 1.5412 1.5383 1.5411 1.5383 1.1035 1.5587 1.5354 1.1068 1.1053 1.1045 1.101 1.1035 1.1036 1.1044 1.1012 1.1046 1.1053 1.1041 1.1042 1.1048 1.1042 1.1027 1.1043 1.1026 1.1028 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 18 9 9 13 12 12 20 7 7 7 11 11 18 1 1 1 14 14 15 2 2 2 9 9 17 8 8 8 13 13 19 4 4 7 10 10 10 26 26 27 10 10 10 29 29 30 10 10 10 32 32 33 11 11 11 36 36 37 3 3 5 12 12 12 39 39 40 1 1 6 3 3 3 43 43 44 1 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 20 42 21 13 25 25 20 35 35 11 18 22 18 22 22 14 15 16 15 16 16 9 17 23 17 23 23 13 19 24 19 24 24 7 12 12 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 5 9 9 39 40 41 40 41 41 6 8 8 43 44 45 44 45 45 121.0058 110.2779 115.6625 124.3678 115.8865 119.0649 122.9429 119.0 117.862 110.6686 108.555 109.1574 109.9186 108.6757 109.8546 109.3668 101.5361 109.3076 111.6112 112.8584 111.5359 109.909 112.4682 104.7044 112.0357 107.4203 109.9314 109.1806 109.6208 107.6825 110.5961 109.2859 110.4162 124.3795 122.2126 113.364 109.2038 110.5082 111.1775 108.1163 108.6772 109.0864 110.641 110.7401 109.7165 108.5003 108.5818 108.6024 111.7882 110.464 109.1767 109.0066 108.2682 108.0385 111.7744 109.0098 111.1607 108.5217 107.5171 108.7758 123.8529 110.187 125.943 110.0206 110.0672 110.8925 107.425 109.9712 108.3858 126.136 109.6892 124.1741 110.027 110.0959 104.7538 109.3387 111.3102 111.2421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 10 10 42 42 42 21 21 18 18 18 13 13 13 25 25 25 9 9 25 25 20 20 20 35 35 35 12 12 35 35 7 7 7 18 18 18 22 22 22 7 7 11 11 22 22 1 1 1 15 15 15 16 16 16 1 1 1 14 14 14 16 16 16 1 1 1 14 14 14 15 15 15 2 2 2 9 9 9 23 23 23 8 8 19 19 24 24 8 8 8 13 13 13 24 24 1 1 1 1 1 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 10 10 10 20 20 11 11 11 18 18 21 21 21 9 9 9 9 9 9 13 13 13 13 12 12 12 12 12 12 20 20 20 20 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 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 13 13 13 13 13 13 19 19 19 19 19 19 19 19 14 15 16 6 8 9 17 23 5 9 43 44 45 11 18 22 11 18 22 4 12 4 12 13 19 24 13 19 24 1 6 1 6 2 17 23 2 17 23 2 17 23 3 5 3 5 3 5 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 4 7 4 7 4 7 39 40 41 39 40 41 39 40 -61.5307 -179.5774 62.4864 2.0814 -178.2092 -68.5754 56.9872 176.3224 -1.7439 176.8284 -59.3878 61.1877 -179.1226 94.0239 -145.2648 -25.5376 -76.3986 44.3127 164.0399 8.9388 -168.6911 179.0781 1.4482 -70.4422 168.2643 48.1083 104.3681 -16.9254 -137.0814 -179.8052 -0.0889 5.3288 -174.9549 52.196 -73.613 165.5607 -67.7011 166.4899 45.6636 172.0468 46.2378 -74.5884 170.7107 -10.7538 -68.1155 110.4201 51.4198 -130.0447 -173.2771 -54.4718 66.8149 -61.7305 57.0748 178.3615 64.8173 -176.3773 -55.0907 59.488 -60.8574 179.2713 -56.9289 -177.2744 62.8544 175.8047 55.4592 -64.412 -69.1054 52.4636 171.1302 52.8334 174.4024 -66.9309 179.4213 -59.0096 59.657 -65.505 54.4566 174.3511 58.8924 178.8541 -61.2515 178.2539 -61.7844 58.11 -80.1657 97.5224 40.5334 -141.7785 162.2899 -20.022 67.0647 -174.7437 -54.8182 -53.372 64.8197 -175.2549 -174.4605 -56.2689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1488999999998 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2.857375 6.042701 2.194048 5.056534 3.747628 7.036473 7.011351 5.085169 1.104783 4.165553 6.056028 4.926823 5.752460 2.541613 2.521817 5.654783 4.404824 7.671069 7.782125 6.672908 7.761088 6.621319 7.639828 4.585019 4.493845 5.841576 5.466098 1.781562 1.795867 0.000000 4.862362 6.453138 7.362895 2.620029 6.487283 4.878121 4.053794 2.775823 5.195288 6.369525 6.019984 2.176618 2.731170 7.075303 6.999734 6.833684 5.674807 6.286511 1.104174 4.127680 8.591386 5.065403 7.014029 3.095518 4.489665 8.152428 6.986080 6.914498 6.912776 6.762275 8.085091 6.706146 6.536688 7.931651 2.581535 4.769908 6.559953 5.781128 0.000000 5.672204 6.472097 6.907080 3.190671 5.634125 5.029481 3.774448 3.421736 5.025556 7.110879 6.162209 2.176134 2.824493 7.492847 7.973046 7.596116 6.258926 5.731935 1.102731 4.634875 7.923710 5.039211 7.100920 2.499018 3.980469 8.590305 7.356398 7.113008 7.850018 7.937566 9.022622 7.259462 7.502393 8.689457 3.657413 5.507251 7.228474 6.444766 1.778892 0.000000 4.684831 6.802550 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11.001463 11.281783 7.506093 8.785361 9.130759 9.108654 6.580052 6.372095 6.159979 8.980931 8.273889 9.370476 5.289743 0.000000 9.539089 5.462788 2.131664 6.551514 2.734558 7.376094 5.032465 8.282386 4.149562 10.082172 5.012316 7.270583 6.158600 10.162395 11.532105 9.463653 6.358869 2.733381 8.125353 8.261695 1.102792 4.341306 4.629132 6.969205 5.111936 10.823160 10.728312 9.212532 12.040003 11.641471 12.143201 8.446879 9.551070 10.161202 9.158741 6.922777 7.051434 6.386771 8.520754 7.667835 9.026804 6.075035 1.799209 0.000000 9.870612 5.402740 2.059277 7.051987 3.810393 7.820799 5.684084 8.902951 4.450968 10.236402 4.820343 8.100387 6.820557 10.438563 11.647400 9.367492 6.059716 3.311113 9.085360 8.723523 1.098648 4.541325 4.077151 7.941196 5.894010 10.983704 11.153840 9.537864 12.297915 11.684213 12.158634 8.357352 9.374375 9.943628 9.745070 6.861697 6.553019 5.985213 9.344009 8.782792 10.039873 6.225469 1.817463 1.816896 0.000000 0.4556740 0.1740564 0.1463617 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= 250 250 250 250 250 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13262 LenP2D= 40977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.52D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 248 248 248 248 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1068.76399323333 -1068.67424526809 0.089747965247 -1069.14864277237 -0.474397504287 -1069.12574378647 0.022898985901 -1069.29123697649 -0.165493190019 -1069.33660960080 -0.045372624307 -1069.33785717760 -0.001247576805 -1069.33825862624 -0.000401448639 -1069.33828061091 -0.000021984667 -1069.33840351349 -0.000122902578 -1069.33840317466 0.000000338828 -1069.33840399843 -0.000000823772 -1069.33840502575 -0.000001027323 -1069.33840513223 -0.000000106477 -1069.33840513470 -0.000000002469 -1069.33840513483 -0.000000000128 -1069.33840513482 0.000000000008 -1069.33840513487 -0.000000000047 -1069.33840513 18 1.065354766573e+03 -6.336060044453e+03 2.284553967408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13030937e+00 -5.05015165e-02 -2.84021587e-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 44 45 8 8 8 8 8 8 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 0.012045088 0.005778916 -0.009132557 0.013795115 -0.013926678 0.025591861 0.001117752 -0.001913321 -0.018258352 -0.020585293 0.029879985 -0.062305585 0.005161541 0.011046817 0.069582670 -0.038152681 -0.028922308 0.038348917 -0.001460203 -0.005059201 -0.005148264 -0.008001582 -0.004183812 0.009435216 -0.006636287 0.012524003 -0.001557206 0.003087490 0.006861413 -0.005459137 -0.013702373 -0.000110852 -0.013179422 -0.000377954 -0.003856664 0.007703732 0.014212222 -0.031551905 0.064578477 -0.003780986 -0.002925813 0.015312303 0.008142616 -0.004901547 -0.003066842 -0.010677222 -0.008796100 0.000753818 0.000152308 0.000174908 -0.011494065 0.002113036 -0.004565560 -0.062730816 -0.000712094 0.009113964 -0.002101722 0.023502267 0.045074329 -0.032157431 -0.004869840 -0.001941224 -0.003848550 0.007891420 -0.007204571 0.013700647 0.004299525 0.011161419 -0.002437226 0.001739040 -0.000531945 -0.012370331 0.000778284 0.007409546 -0.004747318 0.003558562 -0.005776902 -0.001693321 0.005063370 0.003846858 -0.000968992 0.000432665 -0.001115687 -0.002222129 0.001154033 0.002378431 0.003966219 -0.003528637 -0.000128552 -0.003372834 0.002021002 -0.005990935 0.000794868 0.009464452 -0.002778686 -0.001724304 0.001522692 0.002262245 -0.005242173 0.003966394 -0.004561719 0.000783131 0.003209062 -0.001869224 -0.001047056 0.002962877 0.004238301 0.003716894 0.001000628 -0.004812826 -0.000063832 -0.003576056 0.002219739 -0.002997128 -0.000200122 -0.002718347 -0.002082898 -0.002169204 -0.000487802 0.001508275 0.004798694 0.000074513 0.003507797 -0.006455998 0.002593417 0.000481693 -0.002590588 -0.004612684 0.004911352 -0.003654976 0.001517953 0.004472506 -0.006060040 -0.002911892 0.002259118 0.069582670 0.015320813 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1069.36353622264 -1069.36354267294 -0.000006450299 -1069.36354264520 0.000000027738 -1069.36354268639 -0.000000041189 -1069.36354268805 -0.000000001665 -1069.36354268912 -0.000000001069 -1069.36354268916 -0.000000000035 -1069.36354268916 -0.000000000003 -1069.36354269 8 1.064382773603e+03 -6.263059750296e+03 2.248769330988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.812489 -18.802609 -18.765579 -18.758314 -18.738206 -18.736059 -14.042817 -14.030140 -10.058516 -10.031854 -10.002684 -9.981620 -9.965741 -9.955337 -9.952925 -9.952671 -9.902270 -9.894534 -9.889845 -9.889407 -9.881353 -1.013897 -1.012037 -0.950571 -0.936253 -0.932765 -0.911885 -0.865530 -0.850762 -0.747142 -0.721365 -0.701474 -0.668282 -0.641346 -0.631827 -0.630176 -0.601142 -0.576913 -0.546951 -0.536052 -0.528116 -0.520605 -0.481165 -0.462373 -0.458590 -0.455648 -0.438846 -0.431804 -0.418239 -0.415734 -0.410296 -0.406544 -0.400269 -0.393428 -0.387762 -0.382205 -0.371392 -0.367365 -0.362732 -0.360268 -0.351462 -0.347124 -0.345414 -0.341795 -0.335322 -0.328496 -0.326329 -0.324272 -0.315879 -0.313827 -0.310774 -0.306893 -0.298982 -0.266440 -0.261462 -0.252210 -0.246238 -0.241149 -0.234268 -0.222878 -0.206404 -0.200758 -0.049373 -0.034763 -0.023665 0.037411 0.039253 0.051858 0.065833 0.077231 0.082088 0.090266 0.094876 0.101844 0.108701 0.111380 0.117952 0.121031 0.128816 0.131301 0.135369 0.136375 0.146666 0.151564 0.156949 0.157860 0.161354 0.164088 0.168728 0.169865 0.171550 0.175019 0.184223 0.185120 0.188327 0.194165 0.198047 0.199427 0.204270 0.208198 0.213292 0.227367 0.230038 0.237716 0.240271 0.245392 0.246129 0.260681 0.264370 0.270122 0.271960 0.280987 0.281851 0.288970 0.292166 0.297150 0.314179 0.320039 0.323803 0.331971 0.335154 0.345989 0.350224 0.362355 0.366043 0.369398 0.375676 0.379100 0.381735 0.388120 0.399010 0.407871 0.424112 0.433623 0.438857 0.452451 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13237 0.85932 0.94513 0.90643 1.07286 1.09776 1.25116 0.26651 0.33109 0.45845 1.13231 0.85951 0.94031 0.91252 1.11955 1.19310 1.13506 0.33222 0.45081 0.38534 1.13240 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32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O 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 -0.321087 -0.460723 -0.265928 -0.267401 -0.233618 -0.353482 -0.359447 -0.379046 -0.179923 0.331085 -0.083008 -0.208397 0.233259 -0.706716 -0.700221 -0.697676 -0.706374 0.230529 -0.740323 0.352522 -0.498492 0.276031 0.241302 0.256980 0.343905 0.213339 0.220370 0.269166 0.228603 0.228934 0.207069 0.258711 0.220065 0.214169 0.337176 0.235459 0.228860 0.220127 0.251775 0.239646 0.225158 0.372007 0.248183 0.242902 0.234532 0.00000 8.92921073e-01 4.86117512e-02 -2.73078056e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2696 0.1236 -0.0694 2.2740 -99.7477 -123.1161 -133.8786 4.0588 0.4687 8.1290 19.1665 -4.2020 -14.9645 4.0588 0.4687 8.1290 -94.2210 32.6634 -31.2761 20.8424 -58.4664 0.1204 11.7353 -9.0144 7.8813 -2.4001 -5757.1871 -2274.5432 -902.9698 220.6250 -38.8557 94.6270 31.4819 74.4536 5.6455 -1372.6568 -1320.8173 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AuxInfo=1/0/N:19,17,14,15,16,21,12,11,9,13,18,20,10,8,7,2,4,5,6,3,1/E:(3,4,5)/CRV:10.3,11.3,12.3,17.1,18.1,19.1/rA:45OOOO1O1O1NNCCCCC3CCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1;s2s9;s8;s4s7s12;s10;s10;s10;s11;s3s5s9;s12;s1s6s8;s3;s9;s11;s12;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s8;s17;s17;s17;s19;s19;s19;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000267447 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C13H24N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1488999999998 0 1 AuxInfo=1/0/N:19,17,14,15,16,21,12,11,9,13,18,20,10,8,7,2,4,5,6,3,1/E:(3,4,5)/CRV:10.3,11.3,12.3,17.1,18.1,19.1/rA:45OOOO1O1O1NNCCCCC3CCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1;s2s9;s8;s4s7s12;s10;s10;s10;s11;s3s5s9;s12;s1s6s8;s3;s9;s11;s12;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s8;s17;s17;s17;s19;s19;s19;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6728.inp" -scrdir="/scratch/" chk=000267447-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000267447 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000132 0.000030 0.034105 0.009055 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.004888e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1880.5441213596 258 600 258 82 82 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1488999999998 AuxInfo=1/0/N:19,17,14,15,16,21,12,11,9,13,18,20,10,8,7,2,4,5,6,3,1/E:(3,4,5)/CRV:10.3,11.3,12.3,17.1,18.1,19.1/rA:45OOOO1O1O1NNCCCCC3CCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1;s2s9;s8;s4s7s12;s10;s10;s10;s11;s3s5s9;s12;s1s6s8;s3;s9;s11;s12;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s8;s17;s17;s17;s19;s19;s19;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.764093 0.000000 7.902848 3.719334 0.000000 4.915975 4.584671 5.072028 0.000000 7.038598 3.526992 2.331629 4.830598 0.000000 2.372568 2.865601 5.911289 4.216176 4.797996 0.000000 4.751071 2.862660 3.647745 2.338587 2.761032 2.981276 0.000000 2.261163 4.631122 6.855932 3.162600 5.800036 2.339510 3.274081 0.000000 5.665933 2.493493 2.394637 2.925516 2.478032 3.885729 1.461292 4.511286 0.000000 1.530834 4.870895 8.391650 6.131354 7.638728 2.941834 5.665513 3.711772 6.359693 0.000000 5.249634 1.462012 2.992564 3.744439 3.483524 3.630712 2.504422 4.745566 1.582502 5.608748 0.000000 3.677879 4.641284 6.078890 2.479481 4.860693 2.901420 2.453202 1.480698 3.850445 5.035375 4.567435 0.000000 4.337352 3.883806 4.781441 1.268820 4.033234 3.215081 1.374564 2.477590 2.508499 5.526680 3.395869 1.558674 0.000000 2.506711 5.117480 8.680692 6.957466 7.620084 3.074560 6.050287 4.319034 6.822447 1.541221 6.153622 5.462085 6.121950 0.000000 2.377348 6.313739 9.783762 7.066982 9.107738 4.383873 6.971759 4.597182 7.682864 1.538320 6.922067 6.045201 6.630832 2.547197 0.000000 2.505736 4.049284 7.628953 5.988892 7.260133 3.120733 5.440808 4.298136 5.785542 1.541149 4.725072 5.446403 5.503411 2.568240 2.546002 0.000000 4.716192 2.494556 4.277414 3.430109 4.878073 3.804115 3.156016 4.446673 2.587915 5.107970 1.538289 4.591276 3.458934 6.009077 6.194681 4.133552 0.000000 6.829437 3.036154 1.390812 4.226122 1.250669 4.750295 2.426860 5.660321 1.527607 7.421889 2.546580 4.826250 3.674490 7.634301 8.841110 6.857402 3.906574 0.000000 4.684362 6.124157 7.111990 2.928219 5.917901 4.376111 3.673990 2.465145 4.990375 6.164390 5.888041 1.535448 2.543789 6.642822 6.939121 6.722304 5.790503 5.913641 0.000000 1.389592 3.863856 6.732723 3.946461 5.715756 1.270913 3.446754 1.376024 4.489749 2.542834 4.321164 2.510354 3.142622 3.080065 3.715514 3.087108 4.084383 5.577022 3.772061 0.000000 9.128872 4.766903 1.484262 6.437537 2.746883 6.992560 4.857966 8.089580 3.772729 9.545558 4.322435 7.238819 6.057378 9.666399 10.991252 8.796762 5.688995 2.434212 8.241906 7.924432 0.000000 6.191757 3.428828 2.601668 2.564983 3.226461 4.699723 2.100960 4.895422 1.104319 6.990577 2.200687 4.172090 2.645324 7.620839 8.201306 6.388235 2.716724 2.167719 5.064041 5.087229 4.038633 0.000000 6.269459 2.043065 2.553895 4.613344 3.688319 4.638552 3.415286 5.848788 2.183464 6.493059 1.103463 5.623270 4.378536 6.999316 7.793076 5.459008 2.177445 2.641697 6.905190 5.392947 3.774511 2.598929 0.000000 3.996903 4.549664 5.991684 3.338172 4.403991 2.744443 2.510800 2.100698 3.968407 5.200154 4.735181 1.106766 2.189505 5.311605 6.341963 5.675573 5.068864 4.641958 2.183609 2.720163 6.991941 4.505946 5.750557 0.000000 4.639797 2.753957 3.953036 3.235962 2.508284 2.556671 1.023860 3.307965 2.118981 5.454550 2.912857 2.547264 2.074876 5.581576 6.847706 5.356248 3.764666 2.601908 3.884152 3.274493 4.962335 2.990054 3.792862 2.170085 0.000000 3.462528 5.666365 9.325833 7.926610 8.364467 4.019019 6.961605 5.394312 7.606277 2.172010 6.778968 6.540531 7.118297 1.105272 2.797932 2.848157 6.628576 8.363362 7.742250 4.125734 10.257578 8.426395 7.521642 6.377486 6.483999 0.000000 2.711583 5.932762 9.348901 7.267755 8.092482 3.533356 6.463861 4.341881 7.409922 2.188127 6.926157 5.489615 6.400489 1.104458 2.780450 3.521922 6.791048 8.210071 6.495128 3.324112 10.322886 8.189719 7.836028 5.287897 5.950330 1.789026 0.000000 2.821015 4.334016 7.829902 6.592102 6.668922 2.439493 5.363044 4.162030 6.104437 2.193977 5.494593 5.070790 5.637803 1.100984 3.508906 2.800279 5.604558 6.767069 6.376269 2.872248 8.733370 6.992469 6.311736 4.762580 4.782965 1.792533 1.796450 0.000000 2.594551 6.995500 10.386437 7.375958 9.513065 4.722508 7.338857 4.622746 8.213763 2.186549 7.620937 6.075151 6.893335 2.780202 1.103517 3.505669 6.957983 9.348494 6.802356 3.924652 11.578638 8.736575 8.556219 6.328356 7.157613 3.133887 2.556311 3.790564 0.000000 2.608368 6.490602 9.798801 6.773531 9.320898 4.750513 7.008851 4.626619 7.646842 2.187834 6.877765 6.081750 6.534154 3.508035 1.103555 2.768895 5.934720 8.925095 6.876070 3.940951 11.088444 8.027770 7.737391 6.558908 7.045587 3.815028 3.786189 4.355568 1.791206 0.000000 3.371143 6.786261 10.378476 8.021476 9.766904 5.114575 7.791563 5.625923 8.399840 2.175437 7.493824 7.046548 7.568320 2.813881 1.104425 2.825310 6.794416 9.498716 8.004798 4.632162 11.537901 8.961611 8.275809 7.279275 7.624625 2.611719 3.153750 3.824178 1.792829 1.793091 0.000000 2.848045 3.002834 6.655858 5.594617 6.270382 2.524273 4.692752 4.177385 4.939255 2.201771 3.839259 5.090640 4.993589 2.793429 3.513223 1.101246 3.534709 5.892382 6.497476 2.913438 7.767465 5.646659 4.548554 5.199054 4.543740 3.164268 3.802678 2.574060 4.361037 3.794726 3.826205 0.000000 2.694124 4.282839 7.604523 5.583892 7.477165 3.572714 5.433207 4.278472 5.687211 2.187623 4.617942 5.431361 5.329216 3.520561 2.793538 1.104619 3.692415 6.917323 6.602515 3.308168 8.876113 6.113111 5.343836 5.863014 5.554066 3.865184 4.352984 3.794255 3.787472 2.560106 3.194672 1.795905 0.000000 3.459384 4.699135 8.327624 7.052434 8.045601 4.073224 6.427656 5.378967 6.661487 2.171601 5.464958 6.533209 6.575670 2.865208 2.779138 1.105278 4.908651 7.646768 7.815954 4.137951 9.425936 7.286338 6.058237 6.709184 6.300158 2.702087 3.870319 3.210120 3.805754 3.088529 2.605920 1.788148 1.788281 0.000000 2.358836 5.491932 7.687370 3.492761 6.748103 3.225430 4.134067 1.021406 5.307236 3.887616 5.501814 2.168451 3.131778 4.680817 4.440198 4.597445 4.968811 6.542766 2.573936 2.061648 8.970647 5.547569 6.594960 2.938586 4.282279 5.726444 4.596690 4.745759 4.353976 4.312802 5.528243 4.700657 4.427773 5.651121 0.000000 3.775325 2.830371 4.944408 2.829161 5.116514 3.159866 2.876541 3.431549 2.847580 4.384521 2.201260 3.742015 2.818573 5.381705 5.417108 3.662004 1.104132 4.304203 4.911427 3.169002 6.371570 3.007148 3.107245 4.338996 3.474541 6.111360 6.056766 5.076674 6.090277 5.132469 6.137546 3.221354 3.177629 4.593504 3.885080 0.000000 4.820593 2.703837 4.947791 4.462443 5.636519 4.136295 4.111335 5.047075 3.537306 4.890426 2.166149 5.425566 4.450812 5.828174 5.901597 3.664178 1.104216 4.698459 6.677264 4.443516 6.266130 3.753841 2.512699 5.861810 4.571896 6.285091 6.721821 5.505555 6.786875 5.636039 6.347138 3.129374 3.192573 4.249191 5.517878 1.792482 0.000000 5.541519 3.447663 4.304982 3.354608 5.273883 4.774936 3.612385 5.055499 2.857375 6.042701 2.194049 5.056534 3.747627 7.036474 7.011351 5.085169 1.104783 4.165554 6.056027 4.926824 5.752460 2.541612 2.521817 5.654782 4.404824 7.671069 7.782126 6.672909 7.761088 6.621319 7.639828 4.585019 4.493845 5.841577 5.466097 1.781562 1.795868 0.000000 4.862363 6.453138 7.362895 2.620029 6.487283 4.878121 4.053794 2.775823 5.195289 6.369525 6.019984 2.176619 2.731171 7.075304 6.999735 6.833684 5.674808 6.286511 1.104174 4.127680 8.591386 5.065404 7.014029 3.095518 4.489665 8.152428 6.986081 6.914498 6.912776 6.762275 8.085091 6.706146 6.536688 7.931651 2.581535 4.769908 6.559953 5.781127 0.000000 5.672205 6.472097 6.907080 3.190671 5.634125 5.029481 3.774449 3.421736 5.025556 7.110880 6.162209 2.176134 2.824494 7.492848 7.973047 7.596116 6.258927 5.731935 1.102732 4.634875 7.923710 5.039211 7.100920 2.499018 3.980470 8.590305 7.356399 7.113009 7.850018 7.937567 9.022622 7.259462 7.502393 8.689457 3.657413 5.507251 7.228474 6.444766 1.778892 0.000000 4.684831 6.802549 8.068014 3.974231 6.702960 4.678989 4.550465 2.690596 5.935280 6.165538 6.738065 2.187813 3.511694 6.526107 6.808395 6.957488 6.622242 6.813995 1.104328 3.955354 9.155022 6.101212 7.788569 2.559572 4.584587 7.627391 6.198101 6.355915 6.499195 6.824116 7.878645 6.836190 6.921553 8.017824 2.612910 5.677866 7.427820 6.975105 1.808780 1.789906 0.000000 3.840743 1.003152 4.421770 4.260575 3.811604 1.863454 2.592622 3.746634 2.755406 4.048730 2.039701 3.902498 3.420650 4.277720 5.522906 3.460844 2.682713 3.496277 5.424138 2.895740 5.502073 3.695012 2.897636 3.795219 2.347105 4.942253 5.024121 3.509478 6.124137 5.755973 6.073495 2.460992 3.780222 4.242852 4.626293 2.606464 2.958453 3.716077 5.805957 5.873444 6.006525 0.000000 9.034889 4.541977 2.130639 6.924351 2.730365 6.804738 5.069688 8.173514 4.106160 9.317817 4.438202 7.414675 6.375542 9.286418 10.805094 8.577992 5.911116 2.719235 8.534470 7.854233 1.102584 4.618422 3.903334 7.043636 4.968986 9.804991 9.957929 8.303283 11.393524 11.001463 11.281783 7.506093 8.785361 9.130759 9.108654 6.580052 6.372095 6.159979 8.980932 8.273889 9.370476 5.289744 0.000000 9.539089 5.462788 2.131663 6.551513 2.734557 7.376093 5.032464 8.282386 4.149562 10.082172 5.012316 7.270582 6.158599 10.162395 11.532105 9.463652 6.358869 2.733380 8.125352 8.261694 1.102793 4.341306 4.629132 6.969204 5.111935 10.823159 10.728312 9.212532 12.040002 11.641471 12.143200 8.446879 9.551070 10.161202 9.158741 6.922777 7.051434 6.386771 8.520754 7.667834 9.026803 6.075035 1.799209 0.000000 9.870612 5.402740 2.059277 7.051987 3.810394 7.820799 5.684084 8.902951 4.450969 10.236403 4.820343 8.100387 6.820557 10.438563 11.647400 9.367491 6.059716 3.311113 9.085361 8.723523 1.098648 4.541325 4.077152 7.941196 5.894011 10.983704 11.153841 9.537864 12.297915 11.684213 12.158634 8.357352 9.374376 9.943629 9.745071 6.861698 6.553020 5.985213 9.344009 8.782793 10.039873 6.225469 1.817463 1.816897 0.000000 C13H24N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1488999999998 AuxInfo=1/0/N:19,17,14,15,16,21,12,11,9,13,18,20,10,8,7,2,4,5,6,3,1/E:(3,4,5)/CRV:10.3,11.3,12.3,17.1,18.1,19.1/rA:45OOOO1O1O1NNCCCCC3CCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1;s2s9;s8;s4s7s12;s10;s10;s10;s11;s3s5s9;s12;s1s6s8;s3;s9;s11;s12;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s8;s17;s17;s17;s19;s19;s19;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4556741 0.1740564 0.1463617 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= 15225 NPrTT= 76758 LenC2= 13262 LenP2D= 40977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.52D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 250 250 250 250 250 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1068.78073217755 -1068.56680358291 0.213928594646 -1069.13362040005 -0.566816817143 -1069.15349408243 -0.019873682381 -1069.34493169021 -0.191437607777 -1069.36046649295 -0.015534802742 -1069.36301811701 -0.002551624062 -1069.36337191603 -0.000353799016 -1069.36340461372 -0.000032697689 -1069.36351872583 -0.000114112111 -1069.36351960328 -0.000000877449 -1069.36351970677 -0.000000103491 -1069.36352041530 -0.000000708533 -1069.36352053886 -0.000000123565 -1069.36352054391 -0.000000005043 -1069.36352054414 -0.000000000227 -1069.36352054419 -0.000000000055 -1069.36352054423 -0.000000000041 -1069.36352054 18 1.064382860230e+03 -6.263059875906e+03 2.248769373772e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221860 IEndB= 221860 NGot= 402653184 MDV= 402514787 LenX= 402514787 LenY= 402447782 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652472 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 1.93D+02 4.43D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.47D+02 4.28D+00. 135 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.42D-01 3.93D-02. 135 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.30D-04 8.46D-04. 75 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.19D-08 8.45D-06. 5 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 8.76D-13 1.15D-07. 1 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 5.10D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 621 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.904 -3.939 177.390 -2.888 0.729 149.165 284.439 -18.113 288.208 -7.206 21.620 290.735 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6188.100S Fri Mar 2 15:19:36 2018 -18.81249 -18.80261 -18.76557 -18.75831 -18.73820 -18.73606 -14.04282 -14.03014 -10.05852 -10.03185 -10.00268 -9.98162 -9.96574 -9.95534 -9.95292 -9.95267 -9.90227 -9.89453 -9.88985 -9.88941 -9.88135 -1.01390 -1.01204 -0.95057 -0.93625 -0.93277 -0.91189 -0.86553 -0.85076 -0.74714 -0.72137 -0.70147 -0.66828 -0.64135 -0.63183 -0.63018 -0.60114 -0.57691 -0.54695 -0.53605 -0.52812 -0.52061 -0.48117 -0.46237 -0.45859 -0.45565 -0.43885 -0.43180 -0.41824 -0.41573 -0.41030 -0.40654 -0.40027 -0.39343 -0.38776 -0.38220 -0.37139 -0.36736 -0.36273 -0.36027 -0.35146 -0.34712 -0.34541 -0.34179 -0.33532 -0.32850 -0.32633 -0.32427 -0.31588 -0.31383 -0.31077 -0.30689 -0.29898 -0.26644 -0.26146 -0.25221 -0.24624 -0.24115 -0.23427 -0.22288 -0.20640 -0.20076 -0.04937 -0.03476 -0.02367 0.03741 0.03925 0.05186 0.06583 0.07723 0.08209 0.09027 0.09488 0.10184 0.10870 0.11138 0.11795 0.12103 0.12882 0.13130 0.13536 0.13637 0.14667 0.15156 0.15695 0.15786 0.16135 0.16409 0.16873 0.16987 0.17155 0.17502 0.18423 0.18512 0.18833 0.19417 0.19805 0.19943 0.20427 0.20820 0.21329 0.22737 0.23004 0.23771 0.24027 0.24540 0.24613 0.26068 0.26437 0.27012 0.27196 0.28099 0.28186 0.28897 0.29216 0.29715 0.31418 0.32004 0.32381 0.33198 0.33517 0.34600 0.35023 0.36235 0.36604 0.36940 0.37568 0.37910 0.38174 0.38813 0.39901 0.40787 0.42412 0.43362 0.43886 0.45245 0.46449 0.47599 0.48078 0.48755 0.49268 0.49975 0.50698 0.51554 0.52898 0.53190 0.54687 0.57823 0.60118 0.60547 0.62079 0.65502 0.66846 0.68878 0.69550 0.71080 0.71386 0.73392 0.75209 0.77498 0.78781 0.80201 0.82173 0.82771 0.83483 0.84092 0.84532 0.85082 0.85843 0.87860 0.89246 0.89742 0.90969 0.92301 0.94173 0.95400 0.96593 0.97570 0.98320 0.99335 1.01123 1.03033 1.03821 1.05073 1.05726 1.06795 1.07831 1.08026 1.08404 1.10076 1.11193 1.11526 1.12204 1.13118 1.14300 1.14532 1.15066 1.17676 1.20202 1.21507 1.24332 1.24681 1.24846 1.26082 1.27272 1.30015 1.36062 1.37766 1.42920 1.47701 1.54939 1.65979 1.68651 1.71918 1.73874 1.75746 1.78681 22.34700 22.39225 22.45379 22.48785 22.50316 22.55595 22.57476 22.62278 22.62451 22.62746 22.63553 22.63906 22.64803 31.48097 31.51756 41.50338 41.53033 41.53910 41.54732 41.56026 41.58196 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O 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 -0.321084 -0.460745 -0.265942 -0.267399 -0.233638 -0.353489 -0.359473 -0.379050 -0.179924 0.330991 -0.082905 -0.208387 0.233268 -0.706717 -0.700210 -0.697595 -0.706416 0.230572 -0.740334 0.352546 -0.498486 0.276024 0.241284 0.256983 0.343911 0.213348 0.220375 0.269176 0.228606 0.228931 0.207064 0.258691 0.220052 0.214165 0.337179 0.235452 0.228853 0.220130 0.251775 0.239645 0.225158 0.372004 0.248184 0.242901 0.234527 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 O O O O O O N N C C C C C C C C C C C C C -0.321084 -0.088741 -0.265942 -0.267399 -0.233638 -0.353489 -0.015563 -0.041871 0.096101 0.330991 0.158379 0.048595 0.233268 -0.003818 -0.035610 -0.004687 -0.021981 0.230572 -0.023757 0.352546 0.227127 0.00000 -8.92009443e-01 6.79278338e-02 1.19554996e-02 2.05903699e+02 -3.93937205e+00 1.77390096e+02 -2.88774699e+00 7.29491517e-01 1.49165138e+02 -9.4219 -2.3318 -0.0003 0.0002 0.0009 10.1871 19.4562 30.2953 41.0263 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0017 30.2815 41.0016 53.8500 62.7562 74.1201 87.8228 89.9902 99.8200 109.5816 119.0127 127.5266 142.3744 175.3477 182.2764 197.7583 212.3225 221.0042 229.8667 240.2638 244.1985 245.6124 248.7756 282.6232 293.6306 298.4063 310.4786 325.6455 334.6422 355.3075 388.3814 417.7202 431.9415 436.1742 464.4669 506.2757 547.0228 574.9741 590.0029 641.4115 674.0734 696.8165 707.5323 708.2406 721.7006 734.1099 757.5275 808.1303 817.7052 839.9373 899.4684 900.3219 914.0069 917.9273 928.1924 955.0334 968.9323 1002.5135 1013.9351 1028.6994 1032.5190 1049.8288 1073.4044 1083.9338 1101.4393 1114.2721 1130.7698 1150.8298 1154.0423 1158.2367 1172.4880 1228.6328 1232.9126 1242.4522 1257.4980 1269.2202 1278.9890 1311.3328 1315.8505 1327.5917 1348.0239 1377.5678 1378.1487 1381.1114 1386.3186 1392.0804 1402.4470 1423.1933 1446.3348 1453.2157 1460.1309 1461.7041 1464.2383 1464.7434 1467.1873 1469.8479 1471.1970 1473.9190 1480.2380 1482.6683 1502.1562 1511.9577 1606.4543 1631.8025 1647.6287 2988.6796 2991.5008 2991.8375 2995.8733 2997.3546 3007.1246 3007.6824 3051.3500 3055.0308 3081.8251 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1.0995 1.0990 1.1051 1.0690 1.0770 1.0777 0.0010 0.0019 0.0039 0.0089 0.0118 0.0154 0.0177 0.0187 0.0071 0.0222 0.0281 0.0395 0.0462 0.0221 0.0835 0.0888 0.0653 0.0495 0.0414 0.0736 0.0465 0.0523 0.0504 0.1679 0.1982 0.1892 0.2186 0.2320 0.1721 0.3489 0.3159 0.2987 0.3114 0.3926 0.3398 0.3902 0.2064 0.2736 1.2664 0.8858 0.8430 1.9735 1.4807 2.4231 1.4728 0.3890 1.9493 1.5442 1.3744 1.7724 1.2998 1.2480 0.7976 0.8635 1.4395 0.6463 2.3891 1.6579 1.2481 0.8893 0.8975 1.1830 1.6018 1.5629 1.8727 0.9257 2.3847 1.1254 2.0071 2.0586 2.0038 1.3457 1.9033 1.4530 2.8237 2.8063 1.6707 1.4374 1.4743 1.4320 1.6848 1.3686 1.3547 1.3741 1.3382 1.3954 1.4060 1.4184 1.2901 1.3063 1.4357 1.4548 1.3271 1.3389 1.3345 1.3927 1.4738 1.5482 1.3578 1.4206 1.4150 2.4598 11.4307 11.7122 13.7592 5.4484 5.4653 5.4624 5.4771 5.4879 5.4842 5.7856 5.9497 5.9762 6.1514 6.1630 6.1793 6.1984 6.2244 6.2171 6.2306 6.2406 6.3000 6.2886 6.3069 6.4699 6.9988 7.8869 8.0500 0.2431 1.5453 0.6345 2.7662 11.0063 0.9166 2.2395 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