Gaussian 09 GINC-KIMIK2024 CBGUSER 000278303 EM64L-G09RevD.01 25-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 210.1665999999999 0 1 AuxInfo=1/0/N:17,16,6,15,14,10,4,7,8,12,13,5,11,9,3,2,1/E:(8,9)(10,11)/CRV:1.3,2.3,4.3,5.3,13.3,14.3/rA:38ONCCCCCCC3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s2;s2;s5;s6;s9s10;s1s7;s1s8;s9;s11;s14;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2258.inp" -scrdir="/scratch/" chk=000278303.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 000278303 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 16 14 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 1 15.9949146 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 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 2 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 12 13 3 7 8 4 5 18 6 19 20 9 21 22 10 23 24 12 25 26 13 27 28 11 14 11 29 30 15 31 32 33 34 16 35 17 36 17 37 38 1.4429 1.442 1.5085 1.502 1.5037 1.5472 1.5506 1.1274 1.5314 1.1089 1.1077 1.5049 1.1123 1.1094 1.5355 1.1119 1.1063 1.5372 1.1107 1.1107 1.5369 1.1111 1.1114 1.4105 1.404 1.5043 1.1089 1.1093 1.4027 1.1031 1.1049 1.1046 1.1033 1.3971 1.0883 1.3971 1.0885 1.3964 1.0875 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 3 7 2 2 2 4 4 5 3 3 3 6 6 19 3 3 3 9 9 21 4 4 4 10 10 23 2 2 2 12 12 25 2 2 2 13 13 27 5 5 11 6 6 6 11 11 29 9 9 10 1 1 1 7 7 31 1 1 1 8 8 33 9 9 16 11 11 17 14 14 17 15 15 16 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 13 7 8 8 4 5 18 5 18 18 6 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 11 14 14 11 29 30 29 30 30 10 15 15 7 31 32 31 32 32 8 33 34 33 34 34 16 35 35 17 36 36 17 37 37 16 38 38 111.8501 111.7065 111.301 108.257 110.9521 111.9145 110.1857 110.5692 106.7358 106.2498 114.3572 109.4654 108.5203 108.9383 109.8984 105.2687 116.1207 108.1027 108.675 108.4548 110.0726 104.8009 112.8961 109.4358 109.3051 109.2718 109.3964 106.3225 108.664 108.9685 112.8792 108.8233 109.8858 107.543 108.6511 112.8498 108.9195 109.7239 109.2767 107.3647 121.8588 118.9385 119.1629 111.6667 109.1647 110.5514 110.5178 109.607 105.1355 121.4005 119.5069 119.092 110.6788 102.4729 108.9188 112.2946 111.542 110.5388 110.5267 108.9238 102.5233 111.6566 112.279 110.5273 120.8858 119.9321 119.182 120.8154 119.7705 119.4139 119.869 119.9585 120.1725 119.7533 120.0137 120.2331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 13 13 13 12 12 12 7 7 7 8 8 8 3 3 3 8 8 8 3 3 3 7 7 7 2 2 2 5 5 5 18 18 18 2 2 2 4 4 4 18 18 18 3 3 3 19 19 19 20 20 20 3 3 21 21 22 22 4 4 4 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 5 5 14 14 5 5 11 11 6 6 29 29 30 30 9 9 10 10 9 9 35 35 11 11 36 36 14 14 37 37 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 13 13 13 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 31 32 8 33 34 4 5 18 4 5 18 12 25 26 12 25 26 13 27 28 13 27 28 6 19 20 6 19 20 6 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 14 11 14 11 14 11 29 30 11 29 30 11 29 30 1 31 32 1 31 32 1 31 32 1 33 34 1 33 34 1 33 34 10 15 10 15 16 35 16 35 9 15 9 15 9 15 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 38 -58.1289 -178.0486 64.8443 58.2434 -64.7774 178.1014 178.5873 -57.3876 60.5986 57.4477 -178.5273 -60.5411 176.8078 58.3693 -61.0363 -60.3015 -178.74 61.8544 -176.369 61.7095 -57.4208 60.4943 -61.4271 179.4425 59.1666 -63.3719 -177.7631 -65.622 171.8395 57.4483 179.2312 56.6927 -57.6985 -46.3453 -168.4331 78.3512 77.8939 -44.1939 -157.4096 -166.6549 71.2573 -41.9584 72.0694 -49.8654 -165.9301 -165.106 72.9593 -43.1055 -50.2529 -172.1877 71.7475 -64.8431 117.4712 57.0585 -120.6271 171.1799 -6.5058 -84.3697 153.1272 37.9444 37.6572 -84.8459 159.9713 153.6811 31.178 -84.0048 58.9223 172.7672 -62.5159 177.4524 -68.7027 56.0142 -65.0347 48.8102 173.5271 -59.2141 62.2033 -173.0184 64.5929 -173.9898 -49.2115 -177.9376 -56.5203 68.258 1.0511 -178.6745 178.7318 -0.9938 178.5349 -1.5221 0.7859 -179.2711 62.8271 -117.4462 -175.4478 4.2789 -60.0272 119.6995 0.5908 -179.2724 -179.1412 0.9957 -0.1562 179.7997 179.9004 -0.1437 0.0428 -179.9437 179.9064 -0.0801 -0.263 179.7235 179.7812 -0.2323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52423 LenC2= 9835 LenP2D= 32686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.57D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00474 0.00532 0.00553 0.00617 0.00700 0.00837 0.01159 0.01182 0.01360 0.01621 0.01989 0.02074 0.02088 0.02095 0.02125 0.02131 0.02133 0.02698 0.03025 0.03078 0.04102 0.04311 0.04349 0.04515 0.04743 0.04819 0.04988 0.05006 0.05320 0.05433 0.05580 0.05720 0.05888 0.06192 0.06283 0.06645 0.07481 0.08461 0.08496 0.08788 0.08928 0.08957 0.09033 0.09220 0.09821 0.10085 0.10483 0.10861 0.11639 0.11880 0.12609 0.13247 0.14013 0.15051 0.15929 0.15993 0.15994 0.16000 0.16014 0.16342 0.17809 0.21469 0.21998 0.22306 0.22961 0.23354 0.24550 0.25505 0.26606 0.27523 0.27671 0.28233 0.28763 0.29078 0.29867 0.30846 0.31061 0.31425 0.31863 0.32243 0.32372 0.32391 0.32501 0.32532 0.32641 0.32668 0.32679 0.32722 0.32867 0.32938 0.33070 0.33141 0.33184 0.33331 0.33388 0.34070 0.34966 0.35011 0.35106 0.35161 0.38173 0.38572 0.40079 0.41434 0.44184 0.45648 0.46134 0.47309 RFO step: Lambda=-1.14787211D-06. 1 2 3 0.00274445 0.00000372 0.00000000 0.00000376 0.00000282 0.00000282 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.78058 2.77775 2.82608 2.81356 2.81374 2.93086 2.95445 2.12780 2.91933 2.09093 2.09627 2.88139 2.09741 2.08927 2.93706 2.08989 2.09432 2.90321 2.08316 2.11857 2.90486 2.11813 2.08582 2.69880 2.67837 2.87927 2.09089 2.10101 2.67792 2.08396 2.10053 2.10177 2.08417 2.66943 2.07517 2.67037 2.07362 2.66651 2.07070 2.07074 1.89540 1.96040 1.97156 1.90371 1.95817 1.96087 1.90730 1.93905 1.84925 1.84175 2.01656 1.91576 1.86884 1.91235 1.90210 1.83948 2.04519 1.84638 1.90603 1.91569 1.89658 1.84342 1.98831 1.91700 1.88753 1.90668 1.88596 1.87475 1.93563 1.91067 1.93873 1.88278 1.90612 1.88846 1.93211 1.94303 1.91598 1.90549 1.88188 1.88369 2.13359 2.07616 2.07292 2.01914 1.89628 1.88281 1.89046 1.91476 1.85342 2.13067 2.07453 2.07766 1.94807 1.84384 1.91417 1.93550 1.90777 1.91360 1.95037 1.91317 1.84440 1.90765 1.93426 1.91307 2.12749 2.07611 2.07950 2.12644 2.07284 2.08388 2.08230 2.09738 2.10351 2.08246 2.09776 2.10293 -1.00948 -3.11473 1.10743 1.01212 -1.10547 3.11751 3.10669 -0.97698 1.06103 0.94435 -3.13932 -1.10131 3.10123 1.02572 -1.05874 -0.98232 -3.05783 1.14090 -3.10854 1.05169 -1.03297 0.98145 -1.14150 3.05703 1.03759 -1.13505 -3.12335 -1.17373 2.93681 0.94851 3.11765 0.94501 -1.04329 -0.84742 -2.98888 1.31763 1.36242 -0.77904 -2.75572 -2.92427 1.21746 -0.75922 1.19748 -0.94772 -2.98872 -2.91129 1.22670 -0.81430 -0.90680 -3.05200 1.19019 -1.06079 2.11615 1.04463 -2.06162 3.05257 -0.05368 -1.35652 2.79683 0.79466 0.79430 -1.33554 2.94549 2.82879 0.69895 -1.30321 1.01945 3.07023 -1.10116 3.11169 -1.12072 0.99107 -1.12277 0.92801 3.03980 -1.02192 1.09887 -3.07406 1.12297 -3.03943 -0.92917 -3.11800 -0.99722 1.11304 -0.01355 -3.12770 3.09277 -0.02138 3.12523 -0.00257 0.01774 -3.11007 1.04378 -2.12530 -3.10647 0.00763 -1.09051 2.02359 0.00877 -3.13920 -3.10623 0.02898 -0.00069 -3.14001 3.12709 -0.01223 0.00834 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0.00073 0.00108 0.00138 0.00043 0.00078 -0.00006 0.00001 0.00025 0.00024 0.00032 0.00056 0.00031 0.00048 0.00123 -0.00013 0.00004 0.00079 -0.00300 -0.00286 -0.00295 -0.00252 -0.00239 -0.00247 -0.00220 -0.00206 -0.00215 0.00112 0.00140 0.00176 0.00059 0.00087 0.00123 0.00042 0.00070 0.00107 0.00155 0.00117 0.00187 0.00184 0.00147 0.00216 0.00169 0.00131 0.00201 0.00157 0.00211 0.00160 0.00213 0.00092 0.00145 0.00154 0.00073 0.00139 0.00163 0.00082 0.00149 0.00128 0.00047 0.00113 0.00009 -0.00123 -0.00070 -0.00050 -0.00182 -0.00129 -0.00015 -0.00147 -0.00093 0.00012 0.00066 0.00136 -0.00017 0.00038 0.00108 -0.00019 0.00035 0.00106 -0.00044 0.00079 -0.00099 0.00025 -0.00104 -0.00071 -0.00053 -0.00020 -0.00209 -0.00332 -0.00146 -0.00269 -0.00257 -0.00380 0.00021 0.00010 0.00139 0.00128 0.00034 0.00066 0.00001 0.00033 -0.00040 -0.00040 -0.00029 -0.00029 0.00013 0.00012 -0.00019 -0.00020 -0.00030 -0.00028 0.00093 -0.00018 0.00021 0.00022 -0.00023 -0.00015 -0.00054 0.00003 -0.00006 0.00027 0.00015 0.00014 -0.00044 0.00024 0.00010 0.00021 -0.00006 -0.00030 0.00015 -0.00024 -0.00006 -0.00019 0.00050 0.00010 0.00003 0.00024 0.00047 0.00004 -0.00016 -0.00020 0.00004 -0.00002 -0.00004 0.00006 -0.00005 0.00031 0.00004 0.00005 0.00089 0.00003 0.00021 -0.00012 0.00025 0.00001 0.00037 -0.00092 0.00020 0.00013 -0.00078 0.00073 0.00020 -0.00007 0.00037 -0.00040 0.00071 0.00008 0.00010 -0.00075 0.00038 -0.00068 0.00025 -0.00045 0.00023 0.00016 0.00049 -0.00073 -0.00017 -0.00079 0.00035 0.00043 0.00022 -0.00003 0.00017 -0.00011 -0.00035 -0.00016 0.00085 -0.00039 0.00013 -0.00019 0.00003 0.00058 0.00010 0.00049 0.00052 -0.00090 -0.00092 0.00019 0.00001 -0.00023 -0.00024 -0.00099 0.00054 -0.00003 0.00057 0.00011 -0.00059 0.00049 -0.00092 0.00060 0.00029 0.00010 -0.00002 0.00005 -0.00004 -0.00005 0.00012 -0.00007 -0.00001 -0.00004 0.00005 0.00003 -0.00003 0.00000 0.00011 0.00089 0.00103 -0.00037 -0.00107 -0.00092 0.00299 0.00196 0.00236 0.00296 0.00193 0.00233 -0.00064 -0.00057 -0.00024 -0.00043 -0.00036 -0.00003 0.00070 0.00085 0.00163 0.00059 0.00075 0.00153 -0.00246 -0.00236 -0.00236 -0.00194 -0.00184 -0.00183 -0.00175 -0.00166 -0.00165 0.00074 0.00118 0.00188 0.00035 0.00079 0.00149 0.00021 0.00065 0.00135 0.00197 0.00192 0.00291 0.00229 0.00225 0.00323 0.00197 0.00192 0.00291 0.00100 0.00187 0.00102 0.00188 0.00001 0.00087 0.00054 -0.00063 0.00015 0.00025 -0.00091 -0.00013 -0.00025 -0.00142 -0.00064 -0.00012 -0.00152 -0.00103 -0.00092 -0.00232 -0.00183 -0.00059 -0.00200 -0.00151 0.00029 0.00093 0.00162 0.00016 0.00080 0.00150 0.00009 0.00073 0.00142 -0.00009 0.00090 -0.00096 0.00003 -0.00119 -0.00097 -0.00035 -0.00013 -0.00184 -0.00283 -0.00091 -0.00190 -0.00220 -0.00319 0.00034 0.00028 0.00129 0.00123 0.00030 0.00061 0.00009 0.00039 -0.00039 -0.00045 -0.00033 -0.00039 0.00007 0.00013 -0.00024 -0.00017 2.78028 2.77747 2.82701 2.81338 2.81395 2.93108 2.95422 2.12765 2.91878 2.09096 2.09621 2.88166 2.09756 2.08941 2.93662 2.09013 2.09442 2.90342 2.08310 2.11827 2.90501 2.11789 2.08576 2.69861 2.67886 2.87937 2.09092 2.10125 2.67840 2.08400 2.10037 2.10158 2.08421 2.66941 2.07512 2.67043 2.07357 2.66681 2.07074 2.07079 1.89629 1.96043 1.97177 1.90360 1.95842 1.96087 1.90766 1.93813 1.84944 1.84188 2.01578 1.91649 1.86903 1.91227 1.90247 1.83908 2.04590 1.84647 1.90613 1.91494 1.89696 1.84274 1.98856 1.91655 1.88776 1.90683 1.88645 1.87402 1.93545 1.90987 1.93908 1.88321 1.90634 1.88843 1.93229 1.94292 1.91563 1.90534 1.88273 1.88330 2.13372 2.07597 2.07295 2.01972 1.89638 1.88330 1.89098 1.91387 1.85249 2.13086 2.07454 2.07744 1.94783 1.84285 1.91471 1.93547 1.90834 1.91371 1.94978 1.91365 1.84348 1.90825 1.93455 1.91317 2.12748 2.07617 2.07946 2.12640 2.07296 2.08381 2.08229 2.09734 2.10355 2.08249 2.09773 2.10293 -1.00937 -3.11384 1.10846 1.01175 -1.10654 3.11659 3.10968 -0.97502 1.06339 0.94731 -3.13739 -1.09898 3.10059 1.02516 -1.05898 -0.98276 -3.05819 1.14086 -3.10785 1.05254 -1.03134 0.98204 -1.14075 3.05855 1.03513 -1.13741 -3.12570 -1.17567 2.93497 0.94668 3.11590 0.94335 -1.04494 -0.84669 -2.98770 1.31951 1.36276 -0.77825 -2.75423 -2.92406 1.21811 -0.75787 1.19945 -0.94580 -2.98581 -2.90900 1.22894 -0.81107 -0.90483 -3.05007 1.19310 -1.05978 2.11801 1.04565 -2.05974 3.05258 -0.05280 -1.35598 2.79620 0.79482 0.79456 -1.33645 2.94535 2.82854 0.69753 -1.30385 1.01933 3.06871 -1.10219 3.11077 -1.12304 0.98924 -1.12337 0.92601 3.03829 -1.02163 1.09979 -3.07243 1.12313 -3.03863 -0.92767 -3.11792 -0.99650 1.11446 -0.01364 -3.12680 3.09181 -0.02135 3.12405 -0.00354 0.01739 -3.11020 1.04193 -2.12814 -3.10738 0.00574 -1.09271 2.02040 0.00910 -3.13893 -3.10494 0.03022 -0.00038 -3.13940 3.12718 -0.01184 0.00795 3.14065 -3.12716 0.00553 -0.01229 3.13823 3.12672 -0.00595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000284 0.000045 0.009876 0.002744 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.086521e-06 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 12 13 3 7 8 4 5 18 6 19 20 9 21 22 10 23 24 12 25 26 13 27 28 11 14 11 29 30 15 31 32 33 34 16 35 17 36 17 37 38 1.4714 1.4699 1.4955 1.4889 1.489 1.5509 1.5634 1.126 1.5448 1.1065 1.1093 1.5248 1.1099 1.1056 1.5542 1.1059 1.1083 1.5363 1.1024 1.1211 1.5372 1.1209 1.1038 1.4281 1.4173 1.5236 1.1064 1.1118 1.4171 1.1028 1.1116 1.1122 1.1029 1.4126 1.0981 1.4131 1.0973 1.4111 1.0958 1.0958 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0 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 12 3 3 7 2 2 2 4 4 5 3 3 3 6 6 19 3 3 3 9 9 21 4 4 4 10 10 23 2 2 2 12 12 25 2 2 2 13 13 27 5 5 11 6 6 6 11 11 29 9 9 10 1 1 1 7 7 31 1 1 1 8 8 33 9 9 16 11 11 17 14 14 17 15 15 16 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 13 7 8 8 4 5 18 5 18 18 6 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 11 14 14 11 29 30 29 30 30 10 15 15 7 31 32 31 32 32 8 33 34 33 34 34 16 35 35 17 36 36 17 37 37 16 38 38 108.5987 112.3228 112.962 109.0747 112.1949 112.3494 109.28 111.0992 105.954 105.5244 115.5404 109.7651 107.0764 109.5693 108.9824 105.3947 117.181 105.79 109.2075 109.7611 108.6662 105.6201 113.9217 109.8359 108.1475 109.2445 108.0574 107.4154 110.9032 109.4731 111.0812 107.8753 109.2125 108.201 110.702 111.3273 109.7773 109.1768 107.8238 107.9274 122.2455 118.9549 118.7693 115.6884 108.6489 107.8771 108.3155 109.7079 106.1929 122.0782 118.862 119.0414 111.6161 105.6442 109.6737 110.8959 109.3073 109.6413 111.7479 109.6165 105.6762 109.3005 110.8248 109.611 121.8964 118.9525 119.1464 121.8361 118.7651 119.3978 119.307 120.1708 120.5221 119.3161 120.1927 120.4892 -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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 13 13 13 12 12 12 7 7 7 8 8 8 3 3 3 8 8 8 3 3 3 7 7 7 2 2 2 5 5 5 18 18 18 2 2 2 4 4 4 18 18 18 3 3 3 19 19 19 20 20 20 3 3 21 21 22 22 4 4 4 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 5 5 14 14 5 5 11 11 6 6 29 29 30 30 9 9 10 10 9 9 35 35 11 11 36 36 14 14 37 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 12 12 12 13 13 13 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 31 32 8 33 34 4 5 18 4 5 18 12 25 26 12 25 26 13 27 28 13 27 28 6 19 20 6 19 20 6 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 14 11 14 11 14 11 29 30 11 29 30 11 29 30 1 31 32 1 31 32 1 31 32 1 33 34 1 33 34 1 33 34 10 15 10 15 16 35 16 35 9 15 9 15 9 15 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 -57.8388 -178.4611 63.4511 57.9903 -63.3388 178.6204 178.0001 -55.9769 60.7924 54.1072 -179.8698 -63.1005 177.6872 58.7696 -60.6612 -56.283 -175.2006 65.3685 -178.1065 60.2575 -59.1846 56.2329 -65.4031 175.1548 59.4498 -65.0335 -178.9547 -67.2498 168.2669 54.3457 178.6281 54.1448 -59.7764 -48.5539 -171.2503 75.4945 78.0607 -44.6357 -157.8909 -167.5485 69.7551 -43.5002 68.6105 -54.3003 -171.2409 -166.8045 70.2847 -46.6559 -51.9558 -174.8666 68.1929 -60.7785 121.2462 59.853 -118.1222 174.8997 -3.0756 -77.7229 160.2464 45.5308 45.5102 -76.5205 168.7639 162.0779 40.0471 -74.6685 58.4103 175.9113 -63.092 178.2865 -64.2125 56.7841 -64.3301 53.1708 174.1675 -58.5515 62.9604 -176.1305 64.3414 -174.1467 -53.2375 -178.6484 -57.1365 63.7726 -0.7761 -179.2039 177.2027 -1.2251 179.0627 -0.1474 1.0163 -178.1938 59.804 -121.771 -177.9877 0.4373 -62.4819 115.9432 0.5023 -179.8631 -177.974 1.6606 -0.0394 -179.9094 179.1692 -0.7007 0.478 179.9719 -179.1544 0.3395 -0.708 179.7997 179.1615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 210.1665999999999 AuxInfo=1/0/N:17,16,6,15,14,10,4,7,8,12,13,5,11,9,3,2,1/E:(8,9)(10,11)/CRV:1.3,2.3,4.3,5.3,13.3,14.3/rA:38ONCCCCCCC3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s2;s2;s5;s6;s9s10;s1s7;s1s8;s9;s11;s14;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.872618 0.000000 4.292952 1.508513 0.000000 5.192231 2.517676 1.547213 0.000000 5.218762 2.534942 1.550588 2.546365 0.000000 5.571247 3.050429 2.587200 1.531436 3.130485 0.000000 2.451816 1.502033 2.491539 3.862273 2.972735 4.453562 0.000000 2.448621 1.503742 2.486951 2.945164 3.872598 3.565407 2.435679 0.000000 5.437405 2.980011 2.592977 3.271471 1.504852 3.129019 3.384531 4.420807 0.000000 6.531235 3.882789 3.227389 2.555962 2.988623 1.535528 5.027442 4.791317 2.542280 0.000000 6.080057 3.610316 3.248397 3.282722 2.548464 2.515221 4.391149 4.837689 1.410465 1.504279 0.000000 1.442867 2.469205 3.830614 4.985151 4.359582 5.299218 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0.28529 0.51651 0.27453 0.51436 0.28278 0.51503 0.28987 0.51637 0.27362 0.52260 0.24660 0.52123 0.23847 0.52070 0.25038 0.52050 0.25093 0.8195 -1.6201 0.8077 1.9871 -112.6007 -96.6977 -99.2065 5.5436 -4.5496 2.7225 -9.7657 6.1372 3.6285 5.5436 -4.5496 2.7225 51.3038 23.7026 -2.0759 17.7199 -25.1747 -12.8181 5.3630 1.9066 4.5931 -11.6813 -3444.5432 -1521.6226 -685.2204 134.1293 -97.0452 14.5947 19.9014 -20.3367 5.8574 -788.0518 -614.2638 -371.3086 20.7832 -23.5831 -1.1013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:17,16,6,15,14,10,4,7,8,12,13,5,11,9,3,2,1/E:(8,9)(10,11)/CRV:1.3,2.3,4.3,5.3,13.3,14.3/rA:38ONCCCCCCC3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s2;s2;s5;s6;s9s10;s1s7;s1s8;s9;s11;s14;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.936385 0.000000 4.340138 1.495495 0.000000 5.264244 2.528697 1.550945 0.000000 5.277354 2.541446 1.563427 2.568172 0.000000 5.692877 3.104404 2.618777 1.544841 3.197704 0.000000 2.488140 1.488869 2.478844 3.862429 2.968309 4.500433 0.000000 2.489584 1.488965 2.488156 2.953119 3.881863 3.569164 2.425428 0.000000 5.565162 3.044720 2.635740 3.326265 1.524766 3.233885 3.432892 4.464530 0.000000 6.609509 3.900204 3.257829 2.597947 3.050904 1.554225 5.037957 4.771495 2.583083 0.000000 6.189088 3.651380 3.280030 3.335670 2.586156 2.605788 4.416224 4.845901 1.428144 1.523645 0.000000 1.471419 2.491827 3.837654 5.019710 4.375003 5.393208 1.536312 2.857702 4.494025 5.996058 5.291978 0.000000 1.469920 2.489615 3.842402 4.368526 5.029246 4.655171 2.853672 1.537185 5.310790 5.775906 5.648507 2.388593 0.000000 5.765653 3.790811 3.717237 4.662215 2.534996 4.570455 3.647377 5.256849 1.417331 3.864909 2.448838 4.460034 5.829981 0.000000 6.878848 4.710014 4.605430 4.669014 3.868307 3.694430 5.316341 5.863823 2.449807 2.534943 1.417096 5.912635 6.400309 2.794444 0.000000 6.516719 4.835034 4.939327 5.700825 3.852156 5.275807 4.717555 6.219570 2.473875 4.373928 2.851639 5.202492 6.574411 1.412602 2.437320 0.000000 7.035319 5.223489 5.302061 5.702330 4.376117 4.915427 5.456002 6.483498 2.852324 3.851544 2.473381 5.883173 6.831442 2.436777 1.413100 1.411056 0.000000 4.537610 2.148566 1.125982 2.152506 2.157423 3.537700 2.741600 2.772036 3.528593 4.234690 4.319277 4.169768 4.188909 4.475506 5.666461 5.797289 6.300109 0.000000 5.136688 2.825741 2.188685 1.106471 3.517923 2.180798 4.186707 2.661230 4.350751 3.531282 4.353452 5.202660 4.095284 5.631513 5.626727 6.671064 6.667088 2.434992 0.000000 6.244886 3.455351 2.155548 1.109299 2.720294 2.175300 4.630208 3.957963 3.635927 2.777172 3.657018 5.926062 5.424410 5.001323 5.030592 6.084208 6.096431 2.433130 1.762525 0.000000 6.271321 3.449461 2.149546 2.628618 1.109901 3.327189 4.005475 4.630621 2.168213 3.003532 2.892929 5.450580 5.917491 3.246321 4.214592 4.477219 4.869074 2.492159 3.613209 2.311580 0.000000 5.256163 2.917000 2.191796 3.487201 1.105594 4.264588 2.786451 4.264654 2.150889 4.130834 3.471198 4.228627 5.304490 2.572733 4.598725 3.984487 4.818093 2.364345 4.304611 3.601679 1.764945 0.000000 4.964668 2.743492 2.836085 2.183819 3.545675 1.105923 4.122572 3.080588 3.361235 2.184433 2.760148 4.736370 3.876138 4.513617 3.613940 5.091329 4.711452 3.836339 2.585499 3.091769 3.976018 4.518598 0.000000 6.456105 4.043135 3.539426 2.163633 4.207831 1.108268 5.493798 4.212831 4.288098 2.170650 3.506156 6.327095 5.269872 5.634308 4.444500 6.266242 5.761394 4.307294 2.408169 2.540678 4.167823 5.278395 1.784656 0.000000 3.417832 2.127489 2.716744 4.169669 2.570754 4.684318 1.102360 3.385940 2.800490 4.873417 3.980061 2.148282 3.833743 2.706965 4.783263 3.816482 4.731704 3.093463 4.734714 4.799321 3.646621 2.195811 4.400111 5.758226 0.000000 2.779667 2.162027 2.764468 4.192608 3.345734 5.133788 1.121098 2.739659 4.169988 5.755239 5.255207 2.179604 3.301249 4.407801 6.269113 5.595069 6.426448 2.548437 4.376019 4.821547 4.235350 2.934820 4.899292 6.065893 1.801139 0.000000 2.781300 2.165022 2.776754 3.317357 4.227797 4.287102 2.743475 1.120866 5.106588 5.510352 5.645491 3.306465 2.179729 5.890219 6.769966 6.985675 7.373470 2.587159 2.837982 4.138848 4.869171 4.441257 4.003991 4.856538 3.763228 2.580822 0.000000 3.419285 2.132488 2.737125 2.571864 4.190606 2.979591 3.389575 1.103767 4.700359 4.386618 4.777970 3.840069 2.149402 5.688631 5.796974 6.577071 6.620568 3.144807 2.056802 3.606711 4.770664 4.799383 2.511133 3.393635 4.230249 3.762117 1.798966 0.000000 7.338900 4.802776 4.308947 3.507597 4.133615 2.177072 5.966915 5.549209 3.467582 1.106450 2.145989 6.777194 6.416576 4.593240 2.566212 4.811983 3.978537 5.298655 4.298188 3.678955 4.065875 5.196341 2.615990 2.363811 5.808750 6.752503 6.363980 5.040601 0.000000 7.299744 4.436617 3.444715 2.716700 3.048445 2.170860 5.517345 5.336322 2.906764 1.111805 2.167976 6.659754 6.511704 4.211931 3.233422 4.854672 4.461489 4.225202 3.685854 2.432109 2.597451 4.088084 3.079749 2.579466 5.298300 6.077992 5.905785 4.970115 1.773824 0.000000 2.063090 3.451143 4.657167 5.963477 5.013425 6.415977 2.187450 3.842561 5.148662 6.921466 6.091348 1.102782 3.321637 4.864612 6.646629 5.566291 6.424681 4.844737 6.167863 6.797810 6.085499 4.643170 5.802410 7.379265 2.523001 2.481530 4.096309 4.875580 7.728600 7.531646 0.000000 2.121764 2.764744 4.137670 5.168611 4.514812 5.219449 2.173716 3.268944 4.260950 5.680467 4.863810 1.111551 2.662626 4.130205 5.254632 4.608135 5.147868 4.719874 5.459090 6.121009 5.610696 4.523631 4.436723 6.156202 2.454143 3.097785 3.992713 4.053016 6.333080 6.471143 1.809899 0.000000 2.120235 2.760986 4.140705 4.520329 5.164830 4.429896 3.262812 2.174884 5.133019 5.439764 5.256981 2.660713 1.112210 5.611822 5.809094 6.146466 6.232135 4.736082 4.385739 5.622601 6.074843 5.564459 3.474938 5.031216 4.043373 3.986515 3.098400 2.457322 5.933689 6.313096 3.651876 2.448390 0.000000 2.062310 3.449316 4.665095 5.005078 5.977729 5.329303 3.840106 2.187407 6.347604 6.591154 6.619094 3.322408 1.102894 6.922725 7.382320 7.666863 7.874723 4.874921 4.509283 6.035213 6.795674 6.262907 4.573100 5.775119 4.870815 4.093085 2.481017 2.519775 7.178716 7.305568 4.111032 3.653374 1.810191 0.000000 5.674958 3.961084 3.905707 5.103952 2.712896 5.298349 3.437827 5.424327 2.172922 4.750574 3.441647 4.291222 5.978111 1.098130 3.892442 2.170797 3.428350 4.430177 6.008979 5.403692 3.457597 2.279000 5.255395 6.387543 2.361018 4.001931 5.896139 6.025960 5.575214 4.985422 4.477873 4.165499 5.924055 7.061768 0.000000 7.562658 5.436532 5.328456 5.108761 4.751780 3.883905 6.200501 6.430731 3.440417 2.710383 2.169987 6.723697 6.931535 3.891734 1.097312 3.429781 2.173302 6.413116 5.993603 5.447880 4.984587 5.578179 3.805957 4.395689 5.769214 7.170134 7.383981 6.197604 2.269247 3.440907 7.521239 6.007458 6.243087 7.838076 4.989687 0.000000 6.957777 5.616503 5.823344 6.708274 4.714794 6.344381 5.254100 6.989040 3.461408 5.469495 3.947318 5.570815 7.206268 2.179912 3.436230 1.095766 2.182271 6.602872 7.655996 7.096797 5.363731 4.645732 6.108376 7.346497 4.284800 6.081515 7.720076 7.446106 5.885107 5.925524 5.740090 4.966023 6.787061 8.300653 2.498204 4.342168 0.000000 7.805453 6.205459 6.367485 6.709986 5.471898 5.802882 6.404169 7.403086 3.948058 4.715252 3.461246 6.669775 7.618436 3.435521 2.180612 2.181938 1.095787 7.380218 7.648818 7.115779 5.944067 5.891397 5.534644 6.565249 5.686072 7.404874 8.337961 7.512353 4.640570 5.345501 7.163189 5.833935 6.921545 8.638136 4.339798 2.502842 2.523544 0.000000 0.6893667 0.3569990 0.2889631 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= 208 208 208 209 209 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52423 LenC2= 9804 LenP2D= 32484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.90D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 208 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -712.884335223238 -712.972884541869 -0.088549318630 -713.158911568025 -0.186027026157 -713.161356985028 -0.002445417003 -713.169461221727 -0.008104236699 -713.169776003304 -0.000314781577 -713.169825961266 -0.000049957962 -713.169828105534 -0.000002144268 -713.169690971277 0.000137134257 -713.169691653104 -0.000000681827 -713.169691540154 0.000000112950 -713.169691737135 -0.000000196981 -713.169691743335 -0.000000006200 -713.169691743514 -0.000000000179 -713.169691743579 -0.000000000065 -713.169691743611 -0.000000000032 -713.169691744 16 7.099339290618e+02 -4.202769844012e+03 1.507701253536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.22411999e-01 -6.37403397e-01 3.17764787e-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 8 7 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 1 -0.018223371 0.007847172 0.000482544 -0.007270337 -0.005189552 0.012548814 -0.002302426 -0.003137742 -0.000521987 -0.009499658 -0.004452004 -0.000160188 -0.001988193 -0.001054028 0.011357106 -0.004618744 -0.004376641 -0.007128918 0.013178435 0.004445213 -0.007129295 0.009864594 -0.001580985 -0.011783307 -0.002502929 0.002669158 0.005372722 0.006550424 -0.004695759 -0.003277296 0.006576550 -0.005314881 -0.003002340 -0.001777560 0.005330167 0.007279710 -0.007277525 -0.006172316 0.000502684 -0.000769812 0.001432972 0.000874245 0.001849352 -0.001138126 -0.002854442 0.001394156 0.010802669 0.001549056 0.005855948 0.005703734 -0.006898021 0.000240328 0.000952827 -0.002561484 0.001392857 -0.000371114 0.002279224 0.000713009 0.000918277 0.000858724 -0.003944482 -0.001500726 -0.000595167 0.001701207 0.000366558 -0.002350342 0.001577672 -0.002381575 0.002256257 0.000056755 -0.002134982 0.001079883 -0.004950945 -0.001928596 -0.002847361 -0.003846131 -0.003055896 0.001963871 -0.001664112 0.000986281 0.004353099 -0.002291062 0.005495813 0.000514988 -0.000270351 0.003595698 0.000465828 -0.002554750 -0.002397161 0.000973988 0.006523752 0.002355769 0.002528597 0.006342401 0.000948309 0.000701263 0.004263425 -0.004110294 -0.003098529 0.002786082 -0.006198134 -0.002957671 -0.002243735 0.002066362 0.005323900 0.002472888 -0.003685847 -0.003326930 0.001026156 0.005755590 0.000701868 0.003630129 0.003203788 -0.003475094 0.018223371 0.004809621 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -713.175102155965 -713.177562736493 -0.002460580528 -713.177534883662 0.000027852831 -713.177579783744 -0.000044900082 -713.177580720586 -0.000000936842 -713.177516337128 0.000064383458 -713.177517002167 -0.000000665039 -713.177516898768 0.000000103399 -713.177517078479 -0.000000179710 -713.177517083602 -0.000000005123 -713.177517083896 -0.000000000294 -713.177517083905 -0.000000000008 -713.177517083876 0.000000000028 -713.177517084 13 7.094481536741e+02 -4.175113026421e+03 1.494131966420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.09247 0.00770 0.18637 0.46721 -0.11628 -0.49109 -0.44813 -0.75991 -0.22560 0.11361 0.24997 -0.56813 -0.08225 -0.17647 0.12603 -1.07662 0.85132 -0.38420 -0.27653 -0.62815 0.08582 0.56794 -0.58714 -0.08577 2.03245 -1.20486 -0.80863 -0.21470 -2.06680 0.00803 -0.25124 1.08517 -1.30702 1.28805 -0.63034 0.24732 0.75916 -2.19280 0.03482 -0.36344 0.02006 -0.07435 0.03099 -0.05645 0.07028 0.05074 -0.05057 -0.05372 -0.00432 0.00028 -0.02047 -0.01107 -0.04855 -0.01129 0.09316 0.03118 -0.00678 0.00200 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13242 0.85935 0.94994 0.90130 1.09306 1.06318 1.24582 0.33441 0.26252 0.40086 1.15943 0.83082 0.82918 0.79732 1.01048 0.91042 1.07686 0.19305 0.06945 0.24233 1.17442 0.81406 0.72860 0.58975 0.86153 0.84540 0.85893 0.07090 -0.02522 0.04441 1.17430 0.81415 0.72315 0.65502 0.90526 0.87176 0.88048 0.17962 0.15702 0.12219 1.17426 0.81408 0.71817 0.71669 0.86694 0.91946 0.89114 0.13777 0.23833 0.19724 1.17429 0.81424 0.72327 0.63114 0.85269 0.92074 0.88174 0.06136 0.15817 0.15944 1.17430 0.81414 0.73137 0.62035 0.93359 0.82741 0.88227 0.14942 0.05950 0.14311 1.17431 0.81417 0.73226 0.61451 0.83887 0.89865 0.90366 0.10084 0.13121 0.13715 1.17440 0.81386 0.75479 0.40515 0.81983 0.90850 0.85029 0.07609 -0.15335 -0.07434 1.17426 0.81414 0.72065 0.69144 0.88108 0.87189 0.92045 0.13603 0.14568 0.22785 1.17440 0.81384 0.75513 0.42774 0.82802 0.89388 0.85614 0.04162 -0.09704 -0.05215 1.17440 0.81412 0.74289 0.62437 0.79427 0.89048 0.90341 0.11245 0.14092 0.14231 1.17440 0.81413 0.74255 0.62363 0.94507 0.76429 0.87856 0.18811 0.07111 0.13454 1.17439 0.81402 0.75216 0.54922 0.83356 0.91058 0.87131 0.20591 0.09922 0.23172 1.17439 0.81401 0.75225 0.55611 0.83022 0.91467 0.86800 0.20834 0.11409 0.21606 1.17440 0.81414 0.75317 0.53241 0.82352 0.92658 0.85806 0.14026 0.16220 0.07769 1.17441 0.81415 0.75411 0.53006 0.83080 0.91105 0.86471 0.20131 0.03380 0.12984 0.51371 0.29914 0.51739 0.26337 0.51392 0.29073 0.51061 0.27754 0.51707 0.25820 0.51154 0.25575 0.51520 0.29161 0.51717 0.25446 0.50931 0.30190 0.50926 0.29978 0.51663 0.26797 0.51594 0.27457 0.51093 0.28934 0.51614 0.27319 0.51140 0.29006 0.51169 0.29745 0.51608 0.27227 0.51793 0.25801 0.51742 0.25223 0.51659 0.25808 0.51641 0.25863 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 O N 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 H -0.242852 -0.119346 0.037233 -0.482951 -0.674078 -0.377080 -0.335470 -0.345626 0.424775 -0.583479 0.358423 -0.339617 -0.336407 -0.442090 -0.448155 -0.262436 -0.244250 0.187145 0.219247 0.195354 0.211851 0.224737 0.232715 0.193189 0.228375 0.188785 0.190958 0.215402 0.209488 0.199731 0.210673 0.198541 0.190860 0.211657 0.224060 0.230349 0.225334 0.224954 0.00000 4.10671857e-01 -6.63725459e-01 2.84101019e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0438 -1.6870 0.7221 2.1112 -114.0509 -96.1592 -99.2711 6.2798 -4.3251 3.1671 -10.8905 7.0012 3.8893 6.2798 -4.3251 3.1671 61.0037 21.2486 -2.6688 18.9279 -26.3006 -14.6249 5.4503 1.0755 5.5513 -12.0996 -3625.3017 -1541.7284 -693.7469 140.3693 -102.8968 0.3079 14.3323 -21.2434 -1.6001 -809.5801 -636.2699 -377.5163 21.4504 -23.1311 -5.1785 0 -713.1775171 5.578E-9 8.371E-5 -8.0968223,5.2052178,2.8916046,4.6688934,-3.2156001,2.3546267 C01 [X(C15H21N1O1)] 0.4106719 -0.6637255 0.284101 @ 0.000107931 -0.000074252 0.000064917 -0.000044092 0.000192301 -0.000089668 0.000056945 -0.000014900 0.000194383 0.000126685 -0.000065487 -0.000038581 -0.000146346 -0.000034402 -0.000140026 0.000156102 0.000028076 0.000260110 -0.000108672 -0.000056167 0.000096858 -0.000106967 0.000049854 -0.000025460 0.000072824 -0.000199399 -0.000143272 -0.000272446 0.000036533 -0.000150942 -0.000155541 -0.000026255 0.000229027 0.000038095 -0.000010465 -0.000172539 0.000042727 0.000031406 -0.000094163 0.000034741 0.000190109 0.000051992 0.000143331 0.000021279 -0.000118534 -0.000072941 0.000059062 0.000074659 0.000052719 -0.000051472 -0.000088268 0.000037836 0.000017416 -0.000031270 0.000058891 -0.000082486 0.000024065 -0.000027287 0.000000598 0.000011038 0.000066451 0.000022859 0.000042602 0.000003262 0.000001385 0.000066797 -0.000058459 0.000008702 -0.000043014 -0.000045057 -0.000003945 -0.000054639 0.000023079 -0.000072473 -0.000019235 0.000056340 0.000030475 -0.000047301 0.000033670 -0.000001510 -0.000038795 0.000010682 0.000001970 0.000086394 0.000022314 -0.000070027 0.000041306 0.000124074 0.000005270 0.000055197 -0.000079725 -0.000016752 -0.000014006 -0.000034107 0.000016630 0.000026786 -0.000060247 -0.000029449 0.000019332 -0.000053040 0.000048291 0.000024150 -0.000009621 0.000014970 -0.000023089 -0.000017043 0.000011357 -0.000012848 0.000005906 0.000018793 -0.000001680 0.000016988 0.000002103 -0.000022283 210.1665999999999 AuxInfo=1/0/N:17,16,6,15,14,10,4,7,8,12,13,5,11,9,3,2,1/E:(8,9)(10,11)/CRV:1.3,2.3,4.3,5.3,13.3,14.3/rA:38ONCCCCCCC3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s2;s2;s5;s6;s9s10;s1s7;s1s8;s9;s11;s14;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000278303 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:17,16,6,15,14,10,4,7,8,12,13,5,11,9,3,2,1/E:(8,9)(10,11)/CRV:1.3,2.3,4.3,5.3,13.3,14.3/rA:38ONCCCCCCC3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s2;s2;s5;s6;s9s10;s1s7;s1s8;s9;s11;s14;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2809.inp" -scrdir="/scratch/" chk=000278303-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 000278303 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 16 14 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 1 15.9949146 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 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 2 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 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 (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| 0.000311 0.000089 0.017186 0.004515 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.414716e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1258.3554359341 212 492 212 63 63 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 38 38 38 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 0 210.1665999999999 AuxInfo=1/0/N:17,16,6,15,14,10,4,7,8,12,13,5,11,9,3,2,1/E:(8,9)(10,11)/CRV:1.3,2.3,4.3,5.3,13.3,14.3/rA:38ONCCCCCCC3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s2;s2;s5;s6;s9s10;s1s7;s1s8;s9;s11;s14;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.936384 0.000000 4.340137 1.495495 0.000000 5.264244 2.528697 1.550945 0.000000 5.277354 2.541446 1.563426 2.568172 0.000000 5.692877 3.104403 2.618776 1.544841 3.197704 0.000000 2.488140 1.488869 2.478844 3.862429 2.968309 4.500433 0.000000 2.489583 1.488964 2.488156 2.953119 3.881863 3.569164 2.425427 0.000000 5.565162 3.044720 2.635740 3.326265 1.524767 3.233885 3.432893 4.464531 0.000000 6.609509 3.900204 3.257829 2.597947 3.050904 1.554226 5.037957 4.771495 2.583083 0.000000 6.189088 3.651380 3.280029 3.335669 2.586156 2.605787 4.416224 4.845901 1.428143 1.523644 0.000000 1.471419 2.491827 3.837654 5.019710 4.375003 5.393207 1.536312 2.857702 4.494025 5.996058 5.291978 0.000000 1.469920 2.489615 3.842402 4.368526 5.029246 4.655171 2.853672 1.537185 5.310790 5.775906 5.648507 2.388593 0.000000 5.765654 3.790811 3.717236 4.662215 2.534996 4.570454 3.647377 5.256849 1.417330 3.864909 2.448838 4.460034 5.829981 0.000000 6.878847 4.710014 4.605429 4.669013 3.868307 3.694430 5.316341 5.863822 2.449806 2.534943 1.417096 5.912635 6.400308 2.794444 0.000000 6.516719 4.835035 4.939326 5.700825 3.852157 5.275806 4.717556 6.219569 2.473874 4.373927 2.851639 5.202492 6.574411 1.412603 2.437320 0.000000 7.035319 5.223490 5.302060 5.702330 4.376118 4.915426 5.456002 6.483497 2.852324 3.851544 2.473381 5.883173 6.831442 2.436777 1.413100 1.411055 0.000000 4.537610 2.148567 1.125983 2.152506 2.157423 3.537700 2.741601 2.772037 3.528594 4.234691 4.319277 4.169768 4.188910 4.475506 5.666461 5.797290 6.300109 0.000000 5.136687 2.825740 2.188685 1.106471 3.517923 2.180797 4.186707 2.661230 4.350752 3.531282 4.353451 5.202660 4.095283 5.631513 5.626726 6.671063 6.667088 2.434993 0.000000 6.244886 3.455350 2.155548 1.109299 2.720294 2.175300 4.630208 3.957963 3.635928 2.777172 3.657017 5.926062 5.424410 5.001323 5.030592 6.084208 6.096431 2.433131 1.762525 0.000000 6.271321 3.449461 2.149546 2.628618 1.109901 3.327189 4.005475 4.630621 2.168214 3.003532 2.892928 5.450579 5.917491 3.246320 4.214592 4.477219 4.869074 2.492159 3.613209 2.311580 0.000000 5.256163 2.917001 2.191796 3.487200 1.105594 4.264587 2.786451 4.264654 2.150889 4.130834 3.471197 4.228628 5.304490 2.572733 4.598725 3.984487 4.818093 2.364345 4.304611 3.601678 1.764944 0.000000 4.964668 2.743492 2.836084 2.183819 3.545674 1.105922 4.122572 3.080587 3.361235 2.184433 2.760148 4.736370 3.876138 4.513617 3.613940 5.091329 4.711452 3.836339 2.585499 3.091768 3.976018 4.518597 0.000000 6.456105 4.043135 3.539425 2.163633 4.207831 1.108268 5.493798 4.212831 4.288098 2.170650 3.506156 6.327095 5.269871 5.634308 4.444500 6.266242 5.761394 4.307294 2.408169 2.540678 4.167823 5.278395 1.784655 0.000000 3.417832 2.127489 2.716744 4.169669 2.570753 4.684318 1.102360 3.385940 2.800491 4.873417 3.980061 2.148283 3.833743 2.706965 4.783262 3.816482 4.731704 3.093463 4.734714 4.799321 3.646620 2.195811 4.400111 5.758226 0.000000 2.779668 2.162027 2.764468 4.192608 3.345734 5.133788 1.121098 2.739660 4.169989 5.755239 5.255206 2.179605 3.301250 4.407801 6.269112 5.595070 6.426448 2.548437 4.376018 4.821547 4.235349 2.934820 4.899292 6.065892 1.801139 0.000000 2.781300 2.165021 2.776755 3.317357 4.227796 4.287102 2.743475 1.120867 5.106589 5.510352 5.645490 3.306465 2.179730 5.890219 6.769965 6.985675 7.373470 2.587158 2.837982 4.138847 4.869171 4.441257 4.003991 4.856538 3.763228 2.580822 0.000000 3.419284 2.132487 2.737125 2.571864 4.190606 2.979591 3.389576 1.103767 4.700359 4.386619 4.777970 3.840069 2.149401 5.688631 5.796974 6.577071 6.620569 3.144807 2.056801 3.606711 4.770664 4.799383 2.511134 3.393636 4.230249 3.762117 1.798965 0.000000 7.338900 4.802777 4.308947 3.507597 4.133616 2.177072 5.966916 5.549209 3.467583 1.106450 2.145989 6.777195 6.416576 4.593240 2.566212 4.811984 3.978538 5.298656 4.298188 3.678954 4.065876 5.196341 2.615990 2.363810 5.808751 6.752503 6.363981 5.040601 0.000000 7.299744 4.436617 3.444714 2.716699 3.048444 2.170860 5.517344 5.336321 2.906764 1.111805 2.167975 6.659754 6.511704 4.211930 3.233421 4.854672 4.461489 4.225202 3.685854 2.432109 2.597451 4.088083 3.079749 2.579467 5.298300 6.077991 5.905784 4.970115 1.773825 0.000000 2.063091 3.451144 4.657168 5.963477 5.013426 6.415977 2.187450 3.842561 5.148662 6.921467 6.091348 1.102783 3.321637 4.864613 6.646629 5.566292 6.424681 4.844738 6.167864 6.797810 6.085500 4.643171 5.802411 7.379266 2.523002 2.481531 4.096310 4.875580 7.728601 7.531647 0.000000 2.121765 2.764744 4.137670 5.168611 4.514812 5.219449 2.173716 3.268944 4.260949 5.680467 4.863809 1.111551 2.662625 4.130205 5.254631 4.608135 5.147868 4.719875 5.459090 6.121009 5.610696 4.523632 4.436723 6.156201 2.454143 3.097786 3.992713 4.053016 6.333080 6.471142 1.809899 0.000000 2.120235 2.760986 4.140705 4.520329 5.164830 4.429896 3.262812 2.174884 5.133020 5.439765 5.256982 2.660713 1.112210 5.611823 5.809094 6.146467 6.232136 4.736083 4.385739 5.622601 6.074843 5.564459 3.474939 5.031216 4.043374 3.986516 3.098401 2.457322 5.933689 6.313096 3.651876 2.448389 0.000000 2.062309 3.449316 4.665095 5.005078 5.977728 5.329303 3.840106 2.187407 6.347604 6.591155 6.619094 3.322407 1.102894 6.922725 7.382320 7.666863 7.874723 4.874922 4.509283 6.035213 6.795674 6.262908 4.573101 5.775120 4.870815 4.093086 2.481017 2.519775 7.178717 7.305568 4.111032 3.653374 1.810191 0.000000 5.674959 3.961084 3.905706 5.103951 2.712896 5.298348 3.437826 5.424327 2.172921 4.750573 3.441646 4.291222 5.978111 1.098130 3.892441 2.170797 3.428349 4.430178 6.008979 5.403691 3.457597 2.279000 5.255395 6.387542 2.361018 4.001931 5.896138 6.025959 5.575214 4.985421 4.477874 4.165498 5.924055 7.061768 0.000000 7.562658 5.436532 5.328455 5.108761 4.751780 3.883905 6.200501 6.430730 3.440416 2.710382 2.169987 6.723698 6.931534 3.891734 1.097312 3.429781 2.173302 6.413116 5.993603 5.447879 4.984587 5.578179 3.805956 4.395689 5.769214 7.170134 7.383981 6.197605 2.269247 3.440907 7.521239 6.007458 6.243087 7.838076 4.989686 0.000000 6.957777 5.616503 5.823343 6.708273 4.714794 6.344380 5.254100 6.989040 3.461407 5.469495 3.947318 5.570815 7.206268 2.179912 3.436230 1.095766 2.182271 6.602872 7.655996 7.096797 5.363730 4.645731 6.108376 7.346496 4.284800 6.081514 7.720076 7.446106 5.885107 5.925523 5.740090 4.966023 6.787061 8.300653 2.498203 4.342168 0.000000 7.805453 6.205459 6.367485 6.709986 5.471898 5.802882 6.404169 7.403085 3.948058 4.715252 3.461247 6.669775 7.618435 3.435522 2.180612 2.181937 1.095787 7.380219 7.648817 7.115778 5.944067 5.891397 5.534644 6.565249 5.686072 7.404874 8.337960 7.512353 4.640570 5.345501 7.163189 5.833934 6.921545 8.638136 4.339797 2.502842 2.523544 0.000000 C15H21NO 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 0 210.1665999999999 AuxInfo=1/0/N:17,16,6,15,14,10,4,7,8,12,13,5,11,9,3,2,1/E:(8,9)(10,11)/CRV:1.3,2.3,4.3,5.3,13.3,14.3/rA:38ONCCCCCCC3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s2;s2;s5;s6;s9s10;s1s7;s1s8;s9;s11;s14;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6893667 0.3569991 0.2889631 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52423 LenC2= 9804 LenP2D= 32484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.90D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -712.906495565730 -712.991987799661 -0.085492233930 -713.167726423362 -0.175738623702 -713.169431175195 -0.001704751832 -713.177184023843 -0.007752848649 -713.177489000253 -0.000304976410 -713.177542407739 -0.000053407486 -713.177544862341 -0.000002454602 -713.177534862754 0.000009999587 -713.177535371611 -0.000000508857 -713.177535341883 0.000000029728 -713.177535482675 -0.000000140792 -713.177535488270 -0.000000005594 -713.177535488529 -0.000000000260 -713.177535488597 -0.000000000068 -713.177535488566 0.000000000031 -713.177535489 16 7.094480857077e+02 -4.175113094623e+03 1.494132037493e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 939524096 MDV= 684473408 LenX= 684473408 LenY= 684428023 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= 22578 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737080. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.39D-15 1.00D-09 XBig12= 2.49D+02 7.62D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 5.24D+01 1.73D+00. 114 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 1.61D-01 4.31D-02. 114 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 2.77D-05 5.83D-04. 57 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 4.14D-09 4.74D-06. 4 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 6.51D-13 5.75D-08. 1 vectors produced by pass 6 Test12= 9.39D-15 1.00D-09 XBig12= 4.99D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 518 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.342 13.068 177.806 16.786 -4.798 141.374 253.400 25.012 320.035 48.492 -14.173 266.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3171.400S 2018-03-25T15:08:49.000+02:00 -18.75232 -13.98936 -9.93424 -9.93249 -9.93026 -9.91676 -9.91428 -9.90691 -9.90490 -9.89917 -9.89822 -9.89785 -9.89686 -9.89552 -9.89498 -9.89352 -9.89041 -0.92687 -0.83666 -0.77550 -0.72791 -0.70121 -0.69227 -0.67888 -0.65634 -0.61490 -0.60255 -0.57578 -0.56403 -0.53570 -0.51264 -0.49931 -0.48862 -0.45635 -0.43460 -0.42395 -0.41532 -0.41403 -0.41014 -0.39844 -0.39513 -0.37841 -0.37235 -0.36788 -0.35769 -0.35643 -0.34841 -0.33774 -0.33384 -0.32545 -0.31359 -0.30772 -0.30662 -0.29186 -0.28815 -0.28304 -0.27599 -0.27043 -0.25139 -0.21516 -0.20577 -0.19655 -0.16533 -0.03048 -0.02871 0.05740 0.07462 0.08281 0.09265 0.09773 0.10386 0.10594 0.11058 0.11260 0.12261 0.12358 0.12724 0.13630 0.13764 0.14345 0.14740 0.15288 0.15929 0.16159 0.16623 0.16850 0.17626 0.17711 0.18657 0.19031 0.19367 0.20367 0.20620 0.20791 0.21815 0.22258 0.22813 0.23028 0.24660 0.25036 0.26046 0.26687 0.27751 0.28963 0.29191 0.30002 0.30283 0.30509 0.32745 0.33205 0.33680 0.34113 0.35061 0.35348 0.35854 0.36184 0.37383 0.37555 0.37975 0.38172 0.39105 0.39208 0.40019 0.40536 0.41326 0.41616 0.42452 0.43452 0.43781 0.45862 0.46846 0.48013 0.48689 0.49032 0.51072 0.52589 0.53157 0.54759 0.55368 0.56451 0.57174 0.59833 0.62419 0.62915 0.64358 0.66698 0.68345 0.69428 0.71479 0.72745 0.75030 0.76825 0.81096 0.83562 0.85981 0.87433 0.88376 0.90319 0.91219 0.93143 0.94217 0.95749 0.98060 0.98345 0.99440 1.01540 1.02319 1.02583 1.05137 1.05818 1.08425 1.09745 1.10512 1.11371 1.13395 1.13911 1.14773 1.15900 1.17269 1.17579 1.18825 1.21374 1.22296 1.24152 1.27215 1.29156 1.31563 1.34143 1.36041 1.43026 1.46587 1.49573 1.52149 1.60384 1.72187 22.33478 22.47351 22.53660 22.56275 22.57743 22.58714 22.60780 22.62879 22.66227 22.66760 22.67870 22.70172 22.71333 22.71914 22.80635 31.56120 41.53146 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 O N 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 H -0.242850 -0.119297 0.037135 -0.483049 -0.673988 -0.376921 -0.335460 -0.345664 0.424692 -0.583576 0.358491 -0.339613 -0.336406 -0.442080 -0.448152 -0.262442 -0.244260 0.187152 0.219259 0.195387 0.211854 0.224729 0.232690 0.193172 0.228369 0.188780 0.190975 0.215409 0.209489 0.199750 0.210676 0.198540 0.190863 0.211654 0.224052 0.230349 0.225336 0.224956 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 O N C C C C C C C C C C C C C C C -0.242850 -0.119297 0.224287 -0.068403 -0.237406 0.048941 0.081689 0.060719 0.424692 -0.174336 0.358491 0.069603 0.066111 -0.218027 -0.217803 -0.037105 -0.019304 0.00000 -4.13036185e-01 6.63105710e-01 2.81995893e-01 1.65342027e+02 1.30678686e+01 1.77806126e+02 1.67864856e+01 -4.79755023e+00 1.41374303e+02 -13.8793 -6.1524 -0.0006 -0.0005 0.0005 3.0317 37.5915 52.5794 82.5074 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.5238 52.2880 82.4707 106.9073 170.9317 175.3438 223.9165 237.0582 273.5489 287.9729 301.3513 337.1147 373.2830 395.6177 419.8475 441.9072 456.7246 464.3189 489.2009 496.5120 564.8767 568.8229 587.2349 665.5148 696.6700 744.4557 754.0907 761.8472 804.9469 814.4522 842.6922 845.5298 848.3381 870.9698 899.8169 914.2086 931.3237 947.0589 962.1762 983.1568 997.2862 1017.5858 1027.7382 1054.0456 1055.8267 1067.4965 1080.9505 1088.1925 1104.7016 1108.9184 1120.5708 1149.3825 1173.0522 1173.6937 1185.9476 1198.2248 1212.5449 1223.9938 1230.8979 1248.6034 1257.8563 1266.6872 1281.2234 1294.5787 1300.9523 1324.9972 1337.3992 1340.0711 1346.5133 1354.0786 1361.5103 1367.8144 1372.9692 1382.9703 1385.8935 1436.7476 1444.0509 1448.8459 1453.1288 1456.8833 1464.0076 1466.8406 1471.5642 1485.8737 1493.3229 1589.1153 1611.1660 2790.7987 2847.1976 2858.0587 2947.3125 2949.3038 2956.5201 2970.4690 2977.2870 2984.7994 3025.8937 3029.2469 3034.9927 3050.1009 3052.1016 3065.4661 3076.3649 3079.8972 3103.2038 3113.9305 3134.1162 3157.4119 4.6189 3.2662 3.7493 3.8044 3.9556 3.2358 2.4607 2.0897 2.8587 3.0158 2.9129 2.8489 3.8460 1.9403 2.3630 3.3982 2.4194 2.7320 3.2733 2.9883 2.3172 3.2076 2.7158 2.8048 4.2589 3.2742 1.6996 1.9658 3.1488 3.9397 1.6560 2.1492 1.7552 1.5327 2.3798 2.5055 2.5188 1.4385 2.3675 1.3355 2.1827 2.4445 2.2088 1.9867 2.0527 2.2509 2.1917 2.9412 2.1554 2.0800 2.0379 2.8112 1.0879 1.3423 1.5066 1.1375 1.4974 1.3628 1.6724 1.2561 1.2960 1.2580 1.4148 1.2095 1.5692 1.4173 1.2771 1.3749 1.3013 1.3828 1.5795 1.4929 1.2863 2.5330 1.7420 2.1508 1.0800 1.0894 1.0956 1.0937 1.1090 1.1410 1.1578 1.8350 1.2052 6.5914 6.4155 1.0802 1.0712 1.0699 1.0657 1.0667 1.0664 1.0647 1.0627 1.0648 1.0955 1.0946 1.0957 1.0971 1.0903 1.0872 1.0956 1.0973 1.0876 1.0879 1.0920 1.1005 0.0038 0.0053 0.0150 0.0256 0.0681 0.0586 0.0727 0.0692 0.1260 0.1474 0.1559 0.1908 0.3157 0.1789 0.2454 0.3910 0.2974 0.3470 0.4615 0.4340 0.4356 0.6115 0.5518 0.7319 1.2179 1.0691 0.5694 0.6722 1.2021 1.5397 0.6929 0.9053 0.7442 0.6851 1.1353 1.2338 1.2872 0.7602 1.2914 0.7606 1.2790 1.4913 1.3746 1.3004 1.3482 1.5112 1.5089 2.0521 1.5498 1.5070 1.5077 2.1881 0.8820 1.0894 1.2484 0.9622 1.2971 1.2030 1.4929 1.1538 1.2081 1.1892 1.3683 1.1943 1.5648 1.4660 1.3459 1.4547 1.3901 1.4938 1.7251 1.6456 1.4286 2.8543 1.9713 2.6159 1.3269 1.3474 1.3630 1.3677 1.4004 1.4464 1.4772 2.3870 1.5835 9.8070 9.8120 4.9570 5.1165 5.1493 5.4541 5.4670 5.4920 5.5351 5.5503 5.5893 5.9096 5.9181 5.9462 6.0134 5.9839 6.0194 6.1090 6.1324 6.1706 6.2154 6.3199 6.4641 0.2020 0.1134 0.2994 1.6176 0.5351 2.4197 1.0184 1.5780 1.9174 0.8669 9.6384 2.6910 0.4795 0.7037 1.3090 0.9183 1.3584 0.9705 1.8689 5.5890 1.1076 1.3015 5.4423 6.5468 1.6374 8.3150 53.3703 28.6081 1.2281 17.9946 0.9750 8.1149 5.8851 1.1219 2.5655 11.5086 21.8294 0.3970 5.3021 0.6304 18.8155 6.4224 12.1267 6.3353 19.7846 5.0090 4.6102 38.1292 2.2357 16.9802 20.1037 7.5361 0.4209 0.5614 7.0818 0.2274 0.0302 4.0587 1.2676 4.7025 19.2052 7.5917 9.7954 3.7472 7.9959 12.0045 1.1548 3.5731 5.9119 2.6415 0.7682 1.0789 3.6857 2.0601 7.1659 2.4852 1.6640 3.2989 12.9383 15.0908 8.1310 11.3818 9.7385 31.2052 13.9471 0.5618 0.9296 90.0814 46.2718 164.3333 34.5254 48.7909 67.7091 11.6148 50.5383 57.0320 40.6280 52.8176 18.1142 55.1878 34.6153 20.7226 47.4153 34.6860 20.5790 5.9134 29.7298 32.7672 8 7 6 6 6 6 6 6 6 6 6 6 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