Gaussian 09 GINC-KIMIK2020 CBGUSER 000259171 EM64L-G09RevD.01 21-Feb-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 290.2081999999998 0 1 AuxInfo=1/0/N:19,18,15,14,20,21,13,16,17,12,5,9,10,22,11,7,6,8,23,4,2,3,1/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:38OOO1NCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s6;s1s4;s7;s4;s8;s10s12;s7;s10;s11;s11;s14;s15s18;s16;s17;s20s21;s2s3s22;s5;s5;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5109.inp" -scrdir="/scratch/" chk=000259171.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 000259171 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 8 9 23 38 23 5 9 11 6 24 25 7 8 10 14 12 26 27 13 15 16 17 13 28 29 18 30 19 31 20 32 21 33 19 34 35 22 36 22 37 23 1.3789 1.4626 1.3845 0.9938 1.2121 1.4978 1.4704 1.4243 1.5056 1.1172 1.1168 1.4333 1.384 1.4224 1.4313 1.4287 1.1115 1.1102 1.4346 1.4291 1.4158 1.4162 1.3678 1.0886 1.0912 1.3736 1.088 1.3732 1.0899 1.3881 1.0912 1.3889 1.0898 1.4233 1.0899 1.0883 1.4075 1.0952 1.4061 1.0951 1.4664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 23 5 5 9 4 4 4 6 6 24 5 5 7 6 6 10 1 1 6 1 1 1 4 4 26 7 7 13 4 4 16 8 8 13 10 10 12 7 7 18 10 10 19 11 11 20 11 11 21 14 14 19 15 15 18 16 16 22 17 17 22 20 20 21 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 38 9 11 11 6 24 25 24 25 25 7 8 8 10 14 14 6 12 12 4 26 27 26 27 27 13 15 15 16 17 17 13 28 28 12 29 29 18 30 30 19 31 31 20 32 32 21 33 33 19 34 34 18 35 35 22 36 36 22 37 37 21 23 23 3 22 22 115.8491 111.887 110.4714 119.1798 119.2278 111.8572 109.9056 107.3662 110.7675 110.2507 106.498 121.7235 119.7579 118.518 119.0339 122.4037 118.5623 123.3827 113.4922 123.112 112.0992 101.7604 107.0296 113.7137 109.9829 111.8411 119.9803 119.445 120.5746 120.4441 120.1809 119.0881 118.3611 118.6512 122.9876 120.9653 118.5078 120.5267 120.7081 119.1767 120.1151 120.6731 118.6314 120.6955 120.2724 120.1627 119.5647 120.2261 120.4543 119.3192 120.6204 120.6807 118.6989 119.9907 121.0345 118.9748 120.404 120.337 119.2588 120.4383 120.3125 119.249 119.5661 118.6538 121.7797 118.4852 111.812 129.7028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 38 38 9 9 9 11 11 11 5 5 5 11 11 11 5 5 9 9 4 4 24 24 25 25 5 5 8 8 5 5 7 7 6 6 14 14 6 6 10 10 1 1 6 6 7 7 15 15 7 7 13 13 4 4 17 17 4 4 16 16 8 8 28 28 7 7 30 30 10 10 31 31 11 11 32 32 11 11 33 33 14 14 34 34 16 16 36 36 17 17 37 37 20 20 21 21 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 8 8 9 9 9 23 23 5 5 5 5 5 5 9 9 9 9 9 9 11 11 11 11 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 6 12 4 26 27 3 22 6 24 25 6 24 25 1 26 27 1 26 27 16 17 16 17 7 8 7 8 7 8 10 14 10 14 1 12 1 12 13 15 13 15 18 30 18 30 13 28 13 28 12 29 12 29 19 31 19 31 20 32 20 32 21 33 21 33 10 29 10 29 19 34 19 34 18 35 18 35 22 36 22 36 22 37 22 37 15 35 15 35 21 23 21 23 20 23 20 23 2 3 2 3 11.5761 -169.7016 -42.3045 -164.1678 78.3673 -0.143 179.9333 -46.2401 -169.7146 74.8373 97.411 -26.0635 -141.5116 59.9753 174.723 -58.9707 -83.656 31.0917 157.398 22.2762 -163.9306 162.7614 -23.4454 -162.7628 16.9408 -39.7759 139.9277 77.8458 -102.4507 178.2774 -1.8307 -1.4297 178.4621 0.9608 -177.6402 -179.3261 2.0729 0.0416 -179.8895 -179.8544 0.2144 179.9446 -0.1787 -0.1631 179.7136 -179.9616 -0.0832 -1.2354 178.6431 0.8136 -179.3456 -179.256 0.5848 -0.1359 179.8676 179.9333 -0.0632 173.098 -7.0628 -0.7624 179.0768 -173.1376 7.1081 0.7393 -179.015 -0.2517 179.9108 179.8755 0.0379 0.0283 -179.9818 -179.8473 0.1426 -0.0008 179.9809 179.9957 -0.0226 0.2553 -179.8848 -179.5849 0.275 -0.2093 179.9135 179.5477 -0.3295 0.0556 -179.9265 -179.9345 0.0834 0.2831 -179.9194 -179.5782 0.2192 -0.3061 179.903 179.5724 -0.2185 -179.8769 0.2104 -0.0841 -179.9969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 228 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= 14196 NPrTT= 73681 LenC2= 12014 LenP2D= 38494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.16D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00657 0.01158 0.01214 0.01433 0.01684 0.01702 0.01713 0.01744 0.01760 0.01847 0.01885 0.01897 0.01909 0.01945 0.01969 0.01987 0.02015 0.02035 0.02065 0.02077 0.02088 0.02103 0.02107 0.02142 0.02146 0.02165 0.02206 0.02215 0.02266 0.04425 0.05752 0.06192 0.06611 0.06878 0.09566 0.10261 0.10569 0.11686 0.15107 0.15941 0.15960 0.15997 0.15999 0.16000 0.16000 0.16007 0.16018 0.16088 0.16156 0.18206 0.19220 0.21709 0.22000 0.22095 0.22341 0.22701 0.23220 0.23426 0.24214 0.24427 0.24683 0.24879 0.24939 0.25116 0.25392 0.26024 0.30366 0.31400 0.31848 0.31904 0.32516 0.32587 0.34167 0.34224 0.34240 0.34616 0.34681 0.34824 0.34830 0.34957 0.34984 0.35023 0.35131 0.35384 0.36778 0.38329 0.38934 0.39286 0.39753 0.40458 0.40851 0.41128 0.42083 0.43197 0.44192 0.44567 0.45384 0.45859 0.46874 0.48288 0.48380 0.48825 0.48880 0.49812 0.50314 0.52292 0.91989 RFO step: Lambda=-2.34611156D-08. 1 2 0.00033810 0.00000006 0.00000370 0.00000370 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.67093 2.81860 2.66573 1.87898 2.37783 2.79611 2.72254 2.66127 2.89362 2.08737 2.10163 2.72586 2.65698 2.74014 2.71424 2.70189 2.07066 2.09533 2.71381 2.70571 2.70239 2.70158 2.62573 2.06721 2.07100 2.64231 2.07002 2.64039 2.07237 2.64905 2.06790 2.65076 2.06723 2.70009 2.07051 2.06951 2.68338 2.06947 2.68414 2.06676 2.78927 1.92787 1.88720 1.97075 2.13782 2.15911 1.93241 1.89078 1.94064 1.89038 1.93722 1.87002 2.09361 2.11653 2.07099 2.08757 2.13375 2.06184 2.13813 2.01587 2.12908 1.95446 1.84969 1.85648 1.96440 1.90877 1.92657 2.08037 2.08562 2.11715 2.09755 2.12270 2.06278 2.08919 2.06194 2.13199 2.10851 2.07750 2.09714 2.11323 2.09325 2.07669 2.11204 2.07069 2.10045 2.10678 2.09788 2.07787 2.10660 2.10174 2.07380 2.10431 2.09224 2.08663 2.08931 2.10216 2.09172 2.10934 2.10504 2.06868 2.10879 2.09667 2.07751 2.07204 2.07169 2.13946 2.11093 1.96788 2.20438 0.30790 -2.81859 -0.92679 -3.07492 1.15752 -0.00381 3.13872 -0.64293 -2.71347 1.51920 2.31671 0.24617 -1.80434 1.13230 -3.06906 -0.92101 -1.82477 0.25706 2.40511 0.47872 -2.68212 -2.86459 0.25775 -3.03455 0.03722 -0.96377 2.10800 1.08454 -2.12687 3.05238 -0.08149 -0.02120 3.12811 0.12376 -3.03391 -3.08677 0.03874 -0.00815 -3.14000 3.12604 -0.00581 3.14059 -0.00535 0.00661 -3.13933 3.10056 -0.02960 -0.02601 3.12702 0.02148 -3.12901 -3.13005 0.00266 0.00136 3.14096 -3.13028 0.00932 3.12286 0.02051 -0.00014 -3.10249 -3.11434 0.07706 0.00837 -3.08341 -0.00502 -3.13762 3.12466 -0.00794 -0.00289 3.13857 -3.14017 0.00129 0.00250 3.14157 -3.13707 0.00200 -0.00774 -3.13178 3.09506 -0.02898 -0.00883 -3.12796 3.08373 -0.03540 -0.00177 -3.14086 3.13995 0.00086 0.00736 -3.13618 3.13175 -0.01178 0.00092 -3.13865 3.12030 -0.01927 3.13490 -0.00570 -0.00872 3.13387 -0.00004 0.00006 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00002 0.00000 -0.00004 0.00003 -0.00047 -0.00051 -0.00044 0.00010 0.00003 0.00033 0.00057 0.00050 0.00080 0.00041 0.00002 -0.00011 -0.00050 -0.00012 -0.00017 -0.00008 -0.00013 -0.00007 -0.00012 -0.00006 -0.00004 -0.00002 0.00001 0.00012 0.00011 0.00007 0.00006 -0.00002 -0.00001 -0.00005 -0.00003 0.00002 0.00002 0.00005 0.00005 -0.00007 -0.00004 -0.00007 -0.00004 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00035 -0.00037 0.00003 0.00001 0.00036 0.00037 -0.00002 -0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00002 -0.00001 0.00004 0.00003 -0.00001 0.00001 -0.00004 0.00004 0.00001 0.00008 0.00006 2.67079 2.81902 2.66571 1.87898 2.37781 2.79618 2.72238 2.66134 2.89359 2.08738 2.10161 2.72585 2.65706 2.74015 2.71424 2.70191 2.07066 2.09529 2.71380 2.70571 2.70232 2.70155 2.62572 2.06722 2.07100 2.64232 2.07002 2.64039 2.07236 2.64909 2.06790 2.65080 2.06722 2.70008 2.07052 2.06951 2.68337 2.06947 2.68411 2.06675 2.78931 1.92778 1.88723 1.97075 2.13782 2.15903 1.93241 1.89080 1.94057 1.89041 1.93728 1.86999 2.09357 2.11651 2.07104 2.08758 2.13377 2.06181 2.13819 2.01591 2.12898 1.95439 1.84959 1.85627 1.96454 1.90889 1.92666 2.08035 2.08565 2.11715 2.09760 2.12263 2.06279 2.08926 2.06189 2.13198 2.10852 2.07749 2.09714 2.11324 2.09327 2.07666 2.11204 2.07068 2.10046 2.10676 2.09800 2.07778 2.10661 2.10180 2.07373 2.10432 2.09223 2.08663 2.08929 2.10218 2.09171 2.10935 2.10501 2.06869 2.10877 2.09664 2.07757 2.07204 2.07167 2.13948 2.11096 1.96785 2.20437 0.30789 -2.81858 -0.92691 -3.07512 1.15737 -0.00380 3.13870 -0.64293 -2.71350 1.51924 2.31624 0.24566 -1.80478 1.13239 -3.06903 -0.92068 -1.82420 0.25756 2.40591 0.47913 -2.68210 -2.86470 0.25725 -3.03467 0.03705 -0.96385 2.10787 1.08447 -2.12699 3.05232 -0.08153 -0.02121 3.12813 0.12388 -3.03380 -3.08670 0.03880 -0.00817 -3.14001 3.12599 -0.00584 3.14061 -0.00533 0.00666 -3.13928 3.10048 -0.02964 -0.02608 3.12698 0.02149 -3.12898 -3.13004 0.00267 0.00136 3.14096 -3.13026 0.00934 3.12251 0.02014 -0.00011 -3.10248 -3.11398 0.07743 0.00835 -3.08342 -0.00499 -3.13760 3.12466 -0.00795 -0.00291 3.13857 -3.14020 0.00128 0.00252 3.14158 -3.13705 0.00201 -0.00774 -3.13180 3.09508 -0.02898 -0.00884 -3.12795 3.08372 -0.03538 -0.00178 -3.14086 3.13992 0.00084 0.00733 -3.13616 3.13175 -0.01175 0.00096 -3.13866 3.12030 -0.01931 3.13493 -0.00569 -0.00863 3.13393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000007 0.001175 0.000338 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.446757e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 8 9 23 38 23 5 9 11 6 24 25 7 8 10 14 12 26 27 13 15 16 17 13 28 29 18 30 19 31 20 32 21 33 19 34 35 22 36 22 37 23 1.4134 1.4915 1.4106 0.9943 1.2583 1.4796 1.4407 1.4083 1.5312 1.1046 1.1121 1.4425 1.406 1.45 1.4363 1.4298 1.0957 1.1088 1.4361 1.4318 1.43 1.4296 1.3895 1.0939 1.0959 1.3983 1.0954 1.3972 1.0966 1.4018 1.0943 1.4027 1.0939 1.4288 1.0957 1.0951 1.42 1.0951 1.4204 1.0937 1.476 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 23 5 5 9 4 4 4 6 6 24 5 5 7 6 6 10 1 1 6 1 1 1 4 4 26 7 7 13 4 4 16 8 8 13 10 10 12 7 7 18 10 10 19 11 11 20 11 11 21 14 14 19 15 15 18 16 16 22 17 17 22 20 20 21 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 38 9 11 11 6 24 25 24 25 25 7 8 8 10 14 14 6 12 12 4 26 27 26 27 27 13 15 15 16 17 17 13 28 28 12 29 29 18 30 30 19 31 31 20 32 32 21 33 33 19 34 34 18 35 35 22 36 36 22 37 37 21 23 23 3 22 22 110.4591 108.1283 112.9159 122.4881 123.7081 110.7191 108.3335 111.1906 108.3109 110.9943 107.1444 119.955 121.2682 118.6589 119.6091 122.2548 118.1347 122.5061 115.5006 121.9874 111.9821 105.9794 106.3686 112.5516 109.3644 110.3843 119.1963 119.4973 121.3039 120.1809 121.6219 118.1884 119.7019 118.1404 122.1543 120.8089 119.0318 120.1573 121.0793 119.9343 118.9859 121.0111 118.6416 120.3472 120.7095 120.1996 119.0534 120.6992 120.4207 118.8199 120.5679 119.8767 119.5553 119.7085 120.4448 119.8466 120.8561 120.6099 118.5265 120.8245 120.1305 119.0327 118.7191 118.699 122.5818 120.9472 112.7513 126.3014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 8 38 38 9 9 9 11 11 11 5 5 5 11 11 11 5 5 9 9 4 4 24 24 25 25 5 5 8 8 5 5 7 7 6 6 14 14 6 6 10 10 1 1 6 6 7 7 15 15 7 7 13 13 4 4 17 17 4 4 16 16 8 8 28 28 7 7 30 30 10 10 31 31 11 11 32 32 11 11 33 33 14 14 34 34 16 16 36 36 17 17 37 37 20 20 21 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 8 8 9 9 9 23 23 5 5 5 5 5 5 9 9 9 9 9 9 11 11 11 11 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 6 12 4 26 27 3 22 6 24 25 6 24 25 1 26 27 1 26 27 16 17 16 17 7 8 7 8 7 8 10 14 10 14 1 12 1 12 13 15 13 15 18 30 18 30 13 28 13 28 12 29 12 29 19 31 19 31 20 32 20 32 21 33 21 33 10 29 10 29 19 34 19 34 18 35 18 35 22 36 22 36 22 37 22 37 15 35 15 35 21 23 21 23 20 23 20 23 2 3 2 17.6413 -161.4931 -53.1011 -176.1802 66.321 -0.2185 179.8353 -36.8372 -155.4702 87.0438 132.7377 14.1046 -103.3813 64.8757 -175.8439 -52.7701 -104.5517 14.7286 137.8025 27.4286 -153.6742 -164.1291 14.7681 -173.8668 2.1326 -55.2201 120.7793 62.1396 -121.8609 174.8887 -4.669 -1.2146 179.2277 7.0911 -173.8301 -176.8589 2.2199 -0.4671 -179.9087 179.1087 -0.3329 179.9428 -0.3065 0.3789 -179.8705 177.6488 -1.6957 -1.4904 179.165 1.2305 -179.279 -179.3384 0.1522 0.0778 179.9637 -179.3517 0.5342 178.9265 1.1749 -0.0082 -177.7598 -178.4387 4.4154 0.4798 -176.6661 -0.2874 -179.7723 179.0299 -0.455 -0.1655 179.8269 -179.9185 0.0739 0.1432 179.9988 -179.7408 0.1148 -0.4434 -179.4376 177.3337 -1.6605 -0.506 -179.2191 176.685 -2.0282 -0.1017 -179.9581 179.9059 0.0495 0.4214 -179.6899 179.4362 -0.6751 0.0528 -179.8313 178.7798 -1.1042 179.6164 -0.3264 -0.4995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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2.461506 7.115118 8.156848 7.707732 9.499556 2.821802 1.402720 9.031480 9.859622 2.443805 0.000000 6.024674 2.403956 2.441529 4.268466 5.212888 6.383139 7.495084 6.648234 5.212460 8.642758 2.860441 7.896631 8.787476 7.749059 9.805366 2.454240 2.454992 9.012116 9.975492 1.419983 1.420388 0.000000 7.449103 1.410643 1.258294 5.743653 6.645868 7.819326 8.881901 8.085716 6.666114 10.020520 4.335897 9.297858 10.174686 9.065678 11.142175 3.788156 3.821323 10.278139 11.264815 2.491575 2.540492 1.476019 0.000000 3.751418 7.212460 6.708793 2.106568 1.104589 2.151184 2.814030 3.261252 3.330886 4.163272 2.601734 4.466120 4.812534 2.888468 5.171574 2.593660 3.922811 4.204955 5.197384 3.878426 4.867942 4.869798 6.219258 0.000000 3.713586 8.107546 7.677089 2.148446 1.112136 2.191299 2.906783 3.303412 2.942899 4.290733 3.164782 4.564496 4.944790 2.956372 5.308742 3.388369 4.501210 4.293697 5.318694 4.773446 5.615329 5.747582 7.150068 1.783596 0.000000 2.079711 6.647880 7.379089 2.118293 3.401747 3.795973 5.227872 3.298247 1.095747 6.038349 2.661972 4.462849 5.693755 6.146747 7.446488 4.033556 2.608666 7.506098 8.083123 4.985594 3.926664 4.962520 6.345178 4.189734 3.877528 0.000000 2.094344 8.046769 8.377073 2.089121 2.629144 2.835218 4.106518 2.652335 1.108800 4.964305 3.315128 3.847963 4.837631 4.949721 6.290450 4.416968 3.939922 6.253531 6.839292 5.662883 5.299570 6.050511 7.503109 3.690239 2.739855 1.810105 0.000000 2.573290 9.969075 10.588260 4.781213 4.729849 3.448465 3.949078 2.171694 4.008274 3.462982 5.803947 1.093919 2.178341 5.384897 4.674089 6.947789 6.063238 6.199682 5.907730 8.075651 7.335934 8.267668 9.637198 5.348630 5.439845 4.573821 4.238203 0.000000 4.562484 11.676611 11.914035 6.155859 5.486586 3.959164 3.478952 3.436337 5.775459 2.188824 7.259388 2.159095 1.095925 4.661606 2.724797 8.090120 7.859019 4.910862 4.117123 9.293849 9.099249 9.771532 11.137055 5.879844 6.026547 6.609015 5.801719 2.522330 0.000000 5.160951 9.491431 8.715686 4.076466 2.611238 2.766024 2.198438 4.159921 4.932395 3.474912 4.883944 4.954252 4.681164 1.095406 3.927561 4.729607 6.243257 2.153945 3.441245 5.961058 7.218841 7.117921 8.399713 2.374136 2.373048 5.963619 4.817945 6.025850 5.629861 0.000000 6.265676 12.792257 12.593146 7.145993 6.032567 4.678151 3.476351 4.892965 7.152838 2.181275 8.232534 4.100764 2.716547 3.929008 1.096649 8.705600 9.138123 3.443423 2.168692 9.928548 10.313442 10.692142 12.024248 6.175572 6.323747 8.154928 7.046099 4.827860 2.480298 5.024205 0.000000 5.046851 5.824799 4.961328 2.702249 2.681289 4.131535 4.916459 5.039872 4.116470 6.297312 2.194722 6.377950 6.898071 4.752903 7.269155 1.094286 3.452118 5.976302 7.143420 2.156951 3.915434 3.437195 4.647794 2.141918 2.839579 4.576373 4.531981 7.130745 7.973572 3.914193 8.295333 0.000000 3.189154 4.811166 5.840255 2.735127 4.134056 4.719618 6.112466 4.304621 2.679073 6.948645 2.196413 5.408139 6.616740 6.945584 8.331462 3.452976 1.093930 8.301331 8.926612 3.914553 2.154930 3.435823 4.692825 4.452928 4.877268 2.064669 3.696292 5.470095 7.506803 6.685630 9.044382 4.371239 0.000000 7.145387 11.719138 10.784570 6.479897 5.002686 4.681959 3.459066 5.896299 7.198087 3.938693 7.295112 6.196350 5.374684 2.163772 3.432098 7.072722 8.615441 1.095669 2.187798 8.196640 9.557912 9.390287 10.588603 4.711013 4.777813 8.271154 7.005156 7.277567 5.988661 2.474884 4.344246 6.213530 9.015695 0.000000 7.592248 13.210839 12.567277 7.710417 6.323346 5.403739 3.961429 6.188525 8.093331 3.456820 8.685893 5.893856 4.665742 3.442068 2.168472 8.772766 9.839670 2.190516 1.095137 9.947957 10.901285 10.969334 12.226152 6.212637 6.336489 9.176149 7.908160 6.834490 4.820343 4.335602 2.506218 8.095276 10.009644 2.514307 0.000000 6.829728 4.059079 2.581565 4.631812 5.029261 6.382836 7.203588 7.076944 5.924013 8.500850 3.457208 8.372610 8.992908 7.046825 9.458060 2.174337 3.916740 8.171300 9.322470 1.095116 3.430391 2.168157 2.672571 4.399046 5.312192 6.016670 6.549341 8.986224 10.026172 6.223710 10.445088 2.491044 5.009423 8.312116 10.222629 0.000000 5.614388 2.423832 4.018639 4.642800 5.923820 6.782400 8.072070 6.588356 5.027300 9.007415 3.452831 7.683130 8.800779 8.674532 10.309689 3.915353 2.168856 9.996430 10.755916 3.432427 1.093681 2.172889 2.761088 5.878036 6.606637 4.412896 5.984458 7.764713 9.685473 8.241580 11.066904 5.009021 2.479315 10.565120 11.802713 4.328142 0.000000 8.823135 0.994314 2.370901 7.408281 8.437707 9.516330 10.633313 9.605816 8.135999 11.687222 6.017519 10.735505 11.699335 10.919053 12.847191 5.684016 5.180020 12.136006 13.057728 4.442080 3.777603 3.250569 1.962502 8.067015 8.993789 7.635896 9.022172 10.931015 12.604796 10.304459 13.672876 6.592469 5.802371 12.485492 14.024814 4.592703 3.390245 0.000000 0.6150775 0.1090264 0.0979138 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= 249 249 250 250 250 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 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 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 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= 14196 NPrTT= 73681 LenC2= 11752 LenP2D= 37509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.21D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1011.80476425393 -1011.83529040060 -0.030526146677 -1012.03404598275 -0.198755582146 -1011.33118641783 0.702859564921 -1012.07739283905 -0.746206421224 -1012.14199575390 -0.064602914846 -1012.14495347477 -0.002957720876 -1012.14519650288 -0.000243028102 -1012.14524115597 -0.000044653095 -1012.14524655449 -0.000005398524 -1012.14524706276 -0.000000508261 -1012.14524718817 -0.000000125411 -1012.14524739748 -0.000000209318 -1012.14524759854 -0.000000201054 -1012.14524761200 -0.000000013461 -1012.14524761280 -0.000000000803 -1012.14524761286 -0.000000000060 -1012.14524761288 -0.000000000019 -1012.14524761 18 1.008098718595e+03 -5.881832891350e+03 2.100302963992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10699275e+00 4.64945322e-01 8.06120957e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006576967 0.018003374 -0.003815666 -0.012333288 0.029487282 0.001856283 -0.008040923 -0.068732852 -0.023007498 0.006140620 0.006960447 -0.007819491 -0.007689897 -0.007442088 0.015155441 0.003183408 -0.007395041 -0.000971696 -0.007835023 -0.003203307 0.007471323 0.007243139 0.008551278 -0.009271397 -0.008689782 -0.003203429 0.005527686 0.012168649 0.005462509 -0.010359604 0.008999321 0.002142650 0.013196479 -0.008414232 0.002722952 0.004925233 0.012536925 -0.008292554 -0.006939624 -0.012494737 0.009426878 0.005633541 -0.001338378 0.015359508 -0.003980601 0.005883280 -0.003156017 0.001044342 0.001849622 0.004128856 0.001220390 0.010915404 -0.012383747 -0.004233596 0.003727959 -0.016206926 0.002453314 -0.002666670 -0.008558795 -0.004577467 -0.006956236 0.009138432 -0.001836600 -0.004047594 -0.005737043 -0.003558426 0.006106611 0.044116449 0.015359042 0.004324334 0.011926628 0.005693024 -0.001807283 -0.001632435 -0.003676505 0.006430480 -0.010013383 0.008546476 -0.003921077 -0.002354539 -0.000300396 -0.000658766 0.002986608 -0.000267695 0.002430162 0.001148451 -0.001976539 -0.002233008 -0.003227161 0.003361264 0.002958979 0.001869078 -0.002811988 -0.003319443 -0.001991390 -0.001349370 -0.002753302 0.001083384 -0.000473540 -0.000498173 -0.003743375 0.001580697 0.003779490 -0.002132539 -0.002087456 -0.000904043 0.000357005 -0.000413595 0.000836810 -0.001503835 -0.000072835 0.003663631 -0.003961313 0.000777049 0.068732852 0.010663790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1012.16179452842 -1012.16192889468 -0.000134366266 -1012.16192652871 0.000002365975 -1012.16192978298 -0.000003254275 -1012.16192110279 0.000008680194 -1012.16192136870 -0.000000265910 -1012.16192134567 0.000000023032 -1012.16192155583 -0.000000210158 -1012.16192157608 -0.000000020254 -1012.16192157669 -0.000000000606 -1012.16192157671 -0.000000000025 -1012.16192157673 -0.000000000022 -1012.16192158 12 1.007221550053e+03 -5.803386547678e+03 2.061553720302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800735 -18.800017 -18.753321 -14.045761 -10.026885 -9.999344 -9.974152 -9.970255 -9.960776 -9.929635 -9.928988 -9.923795 -9.920554 -9.918483 -9.918429 -9.917612 -9.915890 -9.915728 -9.915706 -9.915358 -9.914414 -9.914149 -9.912496 -1.003289 -0.985713 -0.922151 -0.888608 -0.806060 -0.787179 -0.757199 -0.730293 -0.708465 -0.692965 -0.683817 -0.674598 -0.644216 -0.635599 -0.590891 -0.572522 -0.564749 -0.557279 -0.536930 -0.523131 -0.507071 -0.487363 -0.475207 -0.469994 -0.455792 -0.449309 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13240 0.85925 0.95068 0.91488 1.07820 1.16212 1.17029 0.25730 0.36041 0.34843 1.13236 0.85939 0.95194 0.89396 1.04333 1.15978 1.24132 0.27359 0.40262 0.49009 1.13253 0.85917 0.97433 0.85760 1.23192 1.08361 1.05955 0.40731 0.26612 0.39215 1.15907 0.83118 0.80700 0.70842 0.95470 0.96840 1.18257 0.12948 0.07547 0.38055 1.17426 0.81412 0.72539 0.69898 0.82419 0.87364 0.95612 0.08439 0.12431 0.20202 1.17426 0.81389 0.74177 0.39687 0.88319 0.89798 0.83611 -0.06436 -0.04530 0.20809 1.17434 0.81375 0.74860 0.51047 0.89138 0.91495 0.80084 -0.11833 -0.08518 0.13988 1.17442 0.81383 0.76688 0.37393 0.81552 0.88704 0.83649 0.00296 0.05064 0.13742 1.17441 0.81413 0.74912 0.66152 0.90395 0.83257 0.83941 0.17009 0.11647 0.12226 1.17434 0.81383 0.75396 0.44319 0.89534 0.91530 0.80159 -0.21280 -0.12045 0.10609 1.17444 0.81408 0.77048 0.30955 0.82424 0.94984 0.78197 -0.05141 -0.18948 0.14449 1.17434 0.81405 0.74937 0.55644 0.88483 0.94349 0.80023 0.07852 0.16835 0.21056 1.17438 0.81400 0.75266 0.55990 0.91453 0.91065 0.78831 0.21159 0.08319 0.23665 1.17435 0.81400 0.74900 0.56088 0.91571 0.90798 0.79879 0.14171 0.06480 0.25185 1.17439 0.81399 0.75319 0.55651 0.90134 0.92502 0.78453 0.14868 0.13834 0.23983 1.17431 0.81409 0.74636 0.53956 0.91137 0.90526 0.82097 0.11412 0.09233 0.24231 1.17431 0.81409 0.74547 0.54541 0.90627 0.92288 0.80833 0.04947 0.14488 0.24575 1.17441 0.81410 0.75382 0.53965 0.89095 0.93601 0.77624 0.01201 0.16078 0.20209 1.17440 0.81416 0.75320 0.53269 0.90384 0.92002 0.78554 0.12613 0.02697 0.20919 1.17441 0.81397 0.75415 0.57728 0.90042 0.95212 0.74876 0.09045 0.15800 0.19656 1.17441 0.81397 0.75391 0.57976 0.91171 0.93553 0.75466 0.09066 0.11492 0.21004 1.17429 0.81403 0.75103 0.43345 0.87514 0.92226 0.83470 -0.03332 -0.23989 0.20690 1.17464 0.81386 0.80542 0.23768 0.88485 0.80863 0.74706 0.14561 0.10305 0.17808 0.51034 0.24232 0.51158 0.24960 0.51668 0.24337 0.51292 0.24107 0.51111 0.23426 0.51515 0.24162 0.51978 0.24297 0.51596 0.24187 0.51672 0.24690 0.51610 0.24606 0.51607 0.25575 0.51578 0.25348 0.51062 0.22106 0.51174 0.21633 0.47349 0.14576 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 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.233968 -0.448385 -0.264281 -0.196832 -0.477427 0.157498 0.209302 0.140878 -0.383921 0.429619 0.471812 -0.380194 -0.445858 -0.379077 -0.435824 -0.360677 -0.356853 -0.260055 -0.246129 -0.366106 -0.339586 0.261403 0.101102 0.247344 0.238825 0.239954 0.246010 0.254631 0.243233 0.237255 0.242166 0.236379 0.237838 0.228176 0.230744 0.268324 0.271932 0.380748 0.00000 1.33881795e+00 2.99013047e-01 6.19192610e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4029 0.7600 1.5738 3.8255 -134.3505 -127.8461 -133.3267 -14.2568 -3.9983 -2.6086 -2.5094 3.9950 -1.4856 -14.2568 -3.9983 -2.6086 90.4967 -12.0409 8.5284 51.2738 79.8514 -61.3511 -6.5093 10.4519 11.2983 5.6162 -10418.9058 -1782.8167 -553.8915 -481.0474 -110.0368 10.5597 -107.9960 -67.4987 -62.1356 -2294.9727 -1994.6626 -415.2034 -139.2634 -103.7716 56.8484 0 -1012.1619216 7.826E-9 1.642E-5 -1.8656742,2.9701517,-1.1044775,-10.5995901,-2.9726091,-1.9393993 C01[X(C19H15N1O3)] 1.338818 0.299013 0.6191926 @ 0.000066441 -0.000000257 -0.000048147 0.000006510 -0.000002740 0.000001049 0.000008470 0.000015576 -0.000001231 0.000003331 0.000028514 0.000012488 0.000018522 -0.000000061 0.000001567 0.000006979 -0.000022951 0.000002366 -0.000012614 0.000002105 0.000006127 -0.000047618 0.000062425 0.000013888 -0.000056764 -0.000052938 0.000049305 0.000005884 -0.000001608 -0.000000074 -0.000005198 -0.000030782 -0.000030153 0.000007768 -0.000017575 0.000000615 -0.000001444 0.000002742 0.000002511 -0.000000931 0.000001858 -0.000001125 0.000000253 0.000001910 0.000000603 0.000027085 0.000026816 0.000015205 0.000016739 0.000001048 0.000016348 0.000003309 0.000002063 -0.000002443 0.000000606 -0.000001533 -0.000001678 -0.000018650 0.000002861 -0.000005492 -0.000016773 -0.000006912 -0.000000537 0.000010810 0.000008224 -0.000001245 -0.000019096 -0.000016397 -0.000003642 0.000001570 -0.000003255 -0.000002550 -0.000004383 -0.000004066 -0.000003335 0.000001433 0.000002472 -0.000000342 0.000006869 0.000002208 -0.000008247 -0.000000068 0.000002080 0.000003273 -0.000000019 0.000000788 0.000002588 0.000001112 -0.000003003 -0.000003154 -0.000000705 0.000001204 0.000000890 -0.000011699 -0.000007618 -0.000007891 -0.000003208 0.000000597 -0.000001876 -0.000000606 -0.000000624 -0.000002735 -0.000000913 -0.000000295 -0.000000294 0.000002747 0.000000278 -0.000002532 0.000004268 0.000003851 0.000001421 -0.000000014 0.000002994 -0.000001524 290.2081999999998 AuxInfo=1/0/N:19,18,15,14,20,21,13,16,17,12,5,9,10,22,11,7,6,8,23,4,2,3,1/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:38OOO1NCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s6;s1s4;s7;s4;s8;s10s12;s7;s10;s11;s11;s14;s15s18;s16;s17;s20s21;s2s3s22;s5;s5;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000259171 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2081999999998 0 1 AuxInfo=1/0/N:19,18,15,14,20,21,13,16,17,12,5,9,10,22,11,7,6,8,23,4,2,3,1/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:38OOO1NCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s6;s1s4;s7;s4;s8;s10s12;s7;s10;s11;s11;s14;s15s18;s16;s17;s20s21;s2s3s22;s5;s5;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6082.inp" -scrdir="/scratch/" chk=000259171-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 000259171 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000192 0.000046 0.008826 0.003479 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.601889e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1722.4493659023 260 612 260 80 80 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 0 290.2081999999998 AuxInfo=1/0/N:19,18,15,14,20,21,13,16,17,12,5,9,10,22,11,7,6,8,23,4,2,3,1/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:38OOO1NCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s6;s1s4;s7;s4;s8;s10s12;s7;s10;s11;s11;s14;s15s18;s16;s17;s20s21;s2s3s22;s5;s5;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.835556 0.000000 8.424028 2.323532 0.000000 2.430852 6.454998 6.541914 0.000000 2.966669 7.528240 7.263165 1.479637 0.000000 2.471926 8.583933 8.508877 2.477329 1.531241 0.000000 3.768330 9.736284 9.453076 3.823235 2.575104 1.442465 0.000000 1.413397 8.640112 8.933485 2.790864 2.560570 1.406013 2.450089 0.000000 1.491539 7.149854 7.601195 1.440707 2.434144 2.727364 4.150146 2.386657 0.000000 4.243411 10.781240 10.645631 4.967589 3.902288 2.500023 1.450022 2.833461 5.012888 0.000000 3.439645 5.076646 5.161849 1.408282 2.532004 3.672546 4.925011 3.961592 2.512139 6.087717 0.000000 2.404576 9.777835 10.162746 4.211924 3.884655 2.480114 2.856109 1.429778 3.680019 2.457029 5.320367 0.000000 3.687270 10.765524 10.936304 5.095406 4.391216 2.863263 2.489271 2.437954 4.798697 1.436087 6.222053 1.389476 0.000000 4.989519 10.077927 9.460363 4.435599 2.977488 2.520935 1.436313 3.782601 5.068537 2.475827 5.381569 4.291490 3.787859 0.000000 5.674882 11.971420 11.673801 6.264751 5.063068 3.804645 2.489405 4.265170 6.403450 1.431802 7.341273 3.768595 2.499820 2.832387 0.000000 4.723672 4.858047 4.313062 2.460324 2.980749 4.347357 5.346337 4.980672 3.792173 6.639789 1.430045 6.330341 7.031635 5.439112 7.735327 0.000000 3.713595 4.191105 4.894232 2.477549 3.805393 4.684546 6.015374 4.592344 2.973695 7.015440 1.429615 5.821172 6.900076 6.645928 8.336527 2.453625 0.000000 6.221308 11.324254 10.594965 5.830884 4.374967 3.796936 2.468116 4.917751 6.420081 2.843046 6.748202 5.124858 4.279029 1.398251 2.443886 6.721807 8.004670 0.000000 6.516648 12.223016 11.659026 6.628585 5.258451 4.308617 2.866356 5.119188 7.001113 2.462460 7.628044 4.919434 3.778307 2.455342 1.397233 7.778572 8.771409 1.428825 0.000000 5.854897 3.713873 2.912080 3.743449 4.366916 5.679205 6.650218 6.225485 4.959564 7.906741 2.461224 7.531719 8.263369 6.695765 8.973790 1.401817 2.821775 7.917409 8.986709 0.000000 5.080969 2.788406 3.715300 3.755359 4.965942 5.943330 7.200633 5.924061 4.368206 8.227909 2.461505 7.115117 8.156848 7.707732 9.499556 2.821801 1.402720 9.031479 9.859622 2.443805 0.000000 6.024674 2.403956 2.441528 4.268466 5.212889 6.383140 7.495084 6.648234 5.212461 8.642758 2.860441 7.896631 8.787477 7.749059 9.805367 2.454240 2.454992 9.012116 9.975493 1.419983 1.420388 0.000000 7.449103 1.410643 1.258294 5.743652 6.645868 7.819326 8.881901 8.085716 6.666114 10.020520 4.335897 9.297858 10.174687 9.065679 11.142176 3.788156 3.821323 10.278139 11.264816 2.491575 2.540492 1.476019 0.000000 3.751417 7.212460 6.708793 2.106568 1.104588 2.151184 2.814030 3.261252 3.330886 4.163271 2.601734 4.466120 4.812534 2.888468 5.171574 2.593661 3.922811 4.204955 5.197384 3.878426 4.867941 4.869799 6.219258 0.000000 3.713586 8.107546 7.677088 2.148445 1.112136 2.191300 2.906783 3.303412 2.942899 4.290733 3.164782 4.564496 4.944790 2.956372 5.308743 3.388369 4.501210 4.293697 5.318695 4.773446 5.615328 5.747582 7.150067 1.783595 0.000000 2.079711 6.647880 7.379088 2.118293 3.401747 3.795973 5.227871 3.298246 1.095747 6.038349 2.661972 4.462849 5.693754 6.146747 7.446488 4.033557 2.608666 7.506098 8.083123 4.985595 3.926664 4.962520 6.345177 4.189734 3.877528 0.000000 2.094343 8.046769 8.377072 2.089121 2.629145 2.835217 4.106518 2.652335 1.108799 4.964305 3.315128 3.847962 4.837630 4.949721 6.290450 4.416968 3.939921 6.253531 6.839292 5.662884 5.299569 6.050511 7.503109 3.690239 2.739855 1.810105 0.000000 2.573290 9.969075 10.588260 4.781213 4.729849 3.448465 3.949077 2.171694 4.008274 3.462982 5.803947 1.093919 2.178340 5.384897 4.674089 6.947789 6.063237 6.199681 5.907730 8.075652 7.335933 8.267668 9.637198 5.348629 5.439845 4.573820 4.238203 0.000000 4.562484 11.676611 11.914034 6.155859 5.486586 3.959163 3.478951 3.436337 5.775459 2.188825 7.259388 2.159096 1.095925 4.661606 2.724797 8.090121 7.859019 4.910862 4.117123 9.293850 9.099248 9.771532 11.137055 5.879843 6.026547 6.609014 5.801718 2.522330 0.000000 5.160951 9.491431 8.715686 4.076466 2.611238 2.766024 2.198439 4.159921 4.932395 3.474911 4.883945 4.954253 4.681164 1.095406 3.927562 4.729607 6.243258 2.153945 3.441245 5.961059 7.218841 7.117922 8.399713 2.374136 2.373049 5.963619 4.817945 6.025850 5.629861 0.000000 6.265676 12.792257 12.593145 7.145993 6.032567 4.678151 3.476351 4.892965 7.152838 2.181275 8.232534 4.100764 2.716548 3.929007 1.096648 8.705600 9.138123 3.443423 2.168691 9.928548 10.313442 10.692142 12.024248 6.175571 6.323747 8.154928 7.046099 4.827860 2.480298 5.024205 0.000000 5.046850 5.824799 4.961328 2.702249 2.681289 4.131535 4.916459 5.039872 4.116469 6.297312 2.194722 6.377950 6.898071 4.752903 7.269156 1.094286 3.452118 5.976302 7.143421 2.156952 3.915434 3.437196 4.647794 2.141918 2.839578 4.576372 4.531980 7.130745 7.973571 3.914193 8.295333 0.000000 3.189153 4.811167 5.840254 2.735127 4.134056 4.719618 6.112466 4.304621 2.679073 6.948645 2.196412 5.408139 6.616740 6.945584 8.331462 3.452976 1.093930 8.301330 8.926612 3.914554 2.154930 3.435823 4.692825 4.452928 4.877268 2.064669 3.696292 5.470095 7.506803 6.685630 9.044381 4.371239 0.000000 7.145387 11.719139 10.784569 6.479897 5.002686 4.681959 3.459066 5.896299 7.198086 3.938692 7.295112 6.196350 5.374684 2.163771 3.432098 7.072722 8.615441 1.095669 2.187798 8.196640 9.557912 9.390288 10.588604 4.711013 4.777813 8.271154 7.005155 7.277566 5.988661 2.474884 4.344245 6.213530 9.015694 0.000000 7.592248 13.210839 12.567276 7.710418 6.323346 5.403739 3.961429 6.188525 8.093331 3.456820 8.685893 5.893857 4.665743 3.442068 2.168473 8.772767 9.839670 2.190516 1.095137 9.947958 10.901284 10.969335 12.226152 6.212637 6.336489 9.176150 7.908160 6.834491 4.820344 4.335602 2.506218 8.095276 10.009643 2.514307 0.000000 6.829727 4.059079 2.581565 4.631812 5.029261 6.382836 7.203588 7.076944 5.924014 8.500850 3.457208 8.372610 8.992909 7.046826 9.458061 2.174337 3.916740 8.171300 9.322471 1.095116 3.430390 2.168157 2.672571 4.399047 5.312192 6.016670 6.549341 8.986224 10.026172 6.223710 10.445088 2.491044 5.009422 8.312116 10.222629 0.000000 5.614387 2.423833 4.018639 4.642799 5.923820 6.782400 8.072070 6.588355 5.027300 9.007415 3.452830 7.683129 8.800778 8.674532 10.309688 3.915353 2.168856 9.996429 10.755916 3.432428 1.093681 2.172889 2.761089 5.878036 6.606636 4.412895 5.984457 7.764712 9.685472 8.241580 11.066903 5.009021 2.479314 10.565120 11.802712 4.328142 0.000000 8.823135 0.994314 2.370901 7.408280 8.437707 9.516330 10.633313 9.605816 8.136000 11.687222 6.017519 10.735504 11.699335 10.919054 12.847192 5.684016 5.180020 12.136006 13.057729 4.442080 3.777603 3.250569 1.962502 8.067015 8.993788 7.635896 9.022171 10.931015 12.604796 10.304459 13.672875 6.592469 5.802371 12.485492 14.024814 4.592703 3.390246 0.000000 C19H15NO3 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 0 290.2081999999998 AuxInfo=1/0/N:19,18,15,14,20,21,13,16,17,12,5,9,10,22,11,7,6,8,23,4,2,3,1/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:38OOO1NCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s6;s1s4;s7;s4;s8;s10s12;s7;s10;s11;s11;s14;s15s18;s16;s17;s20s21;s2s3s22;s5;s5;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6150775 0.1090264 0.0979138 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= 14196 NPrTT= 73681 LenC2= 11752 LenP2D= 37509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.21D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1011.83433460550 -1011.82251983309 0.011814772412 -1012.02860593626 -0.206086103167 -1011.95343891686 0.075167019399 -1012.14506712162 -0.191628204763 -1012.15937738348 -0.014310261860 -1012.16141907005 -0.002041686572 -1012.16195087773 -0.000531807679 -1012.16197626154 -0.000025383802 -1012.16197889892 -0.000002637382 -1012.16186455353 0.000114345391 -1012.16186446487 0.000000088660 -1012.16186496838 -0.000000503514 -1012.16186515676 -0.000000188380 -1012.16186517458 -0.000000017819 -1012.16186517495 -0.000000000371 -1012.16186517499 -0.000000000041 -1012.16186517499 0.000000000002 -1012.16186517 18 1.007221928355e+03 -5.803387370454e+03 2.061554211021e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540508. 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= 33930 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= 1.44D-14 1.00D-09 XBig12= 8.67D+02 1.82D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 2.12D+02 1.93D+00. 114 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.38D+00 1.14D-01. 114 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 7.12D-04 3.46D-03. 95 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.61D-07 5.33D-05. 15 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.63D-11 3.15D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 3.05D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 569 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.440 -11.793 242.123 -1.531 16.592 121.512 615.863 -21.329 576.210 -7.095 56.590 220.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3685.800S 2018-02-21T09:29:15.000+01:00 -18.80073 -18.80002 -18.75332 -14.04577 -10.02688 -9.99934 -9.97413 -9.97025 -9.96078 -9.92962 -9.92897 -9.92379 -9.92055 -9.91848 -9.91842 -9.91761 -9.91589 -9.91572 -9.91570 -9.91535 -9.91441 -9.91414 -9.91249 -1.00329 -0.98571 -0.92215 -0.88861 -0.80606 -0.78717 -0.75720 -0.73029 -0.70846 -0.69296 -0.68381 -0.67460 -0.64421 -0.63560 -0.59089 -0.57252 -0.56474 -0.55728 -0.53693 -0.52313 -0.50706 -0.48736 -0.47520 -0.46999 -0.45579 -0.44931 -0.42920 -0.41950 -0.40984 -0.40710 -0.40358 -0.39986 -0.39202 -0.39138 -0.38873 -0.38405 -0.37857 -0.37097 -0.35949 -0.35605 -0.34386 -0.34021 -0.33005 -0.32815 -0.32104 -0.31087 -0.30464 -0.30058 -0.27569 -0.27133 -0.26327 -0.25316 -0.23867 -0.22457 -0.21766 -0.19607 -0.19184 -0.07917 -0.07841 -0.04822 -0.04665 -0.01629 0.00710 0.03616 0.04653 0.05003 0.06797 0.07068 0.08536 0.09531 0.09930 0.10351 0.10730 0.11575 0.12318 0.12468 0.12770 0.13572 0.14036 0.14681 0.15134 0.15781 0.16081 0.16686 0.17091 0.17429 0.18714 0.19275 0.20216 0.20704 0.20954 0.21819 0.22834 0.23441 0.24474 0.25027 0.25576 0.25755 0.26608 0.27249 0.27479 0.28105 0.28998 0.29122 0.29816 0.30075 0.31508 0.32233 0.32473 0.33031 0.33187 0.33926 0.34356 0.34518 0.34994 0.35368 0.35659 0.36034 0.36147 0.36925 0.37374 0.37868 0.38220 0.38924 0.39465 0.39873 0.40348 0.40623 0.41175 0.41809 0.42110 0.42176 0.42828 0.43151 0.43639 0.43917 0.44726 0.45108 0.45987 0.47518 0.48151 0.49044 0.50076 0.50599 0.52740 0.54426 0.55620 0.56560 0.57108 0.57668 0.59566 0.60179 0.61701 0.62153 0.62813 0.63250 0.64534 0.65558 0.66287 0.66975 0.68964 0.69377 0.70605 0.71165 0.74009 0.75912 0.77193 0.79769 0.80476 0.80846 0.83191 0.83969 0.84567 0.86321 0.87579 0.89251 0.91310 0.92217 0.93098 0.93697 0.95196 0.95544 0.97232 0.98124 0.98531 0.99717 1.00781 1.02790 1.03738 1.05754 1.06258 1.09054 1.09664 1.12541 1.13315 1.14196 1.14882 1.17366 1.19867 1.21093 1.22123 1.25147 1.27050 1.29090 1.31969 1.35583 1.39386 1.43436 1.46786 1.47554 1.53807 1.58596 1.73059 1.80396 22.25847 22.28935 22.46548 22.48099 22.50555 22.56330 22.56452 22.56977 22.57680 22.60316 22.61777 22.64655 22.66707 22.68773 22.72647 22.73978 22.75959 22.77203 22.79632 31.53546 41.46915 41.55430 41.56109 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 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.234003 -0.448405 -0.264294 -0.196978 -0.477338 0.157490 0.209535 0.140892 -0.383766 0.429600 0.471951 -0.380237 -0.445909 -0.379229 -0.435811 -0.360734 -0.356859 -0.260052 -0.246151 -0.366172 -0.339549 0.261454 0.101140 0.247340 0.238812 0.239923 0.245960 0.254631 0.243235 0.237261 0.242170 0.236354 0.237815 0.228171 0.230752 0.268332 0.271926 0.380742 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N C C C C C C C C C C C C C C C C C C C -0.234003 -0.067663 -0.264294 -0.196978 0.008815 0.157490 0.209535 0.140892 0.102117 0.429600 0.471951 -0.125606 -0.202674 -0.141968 -0.193640 -0.124379 -0.119044 -0.031881 -0.015399 -0.097840 -0.067624 0.261454 0.101140 0.00000 -1.34713881e+00 -3.99414383e-01 5.38956217e-01 3.63440036e+02 -1.17929045e+01 2.42122905e+02 -1.53117672e+00 1.65919218e+01 1.21512091e+02 -8.2809 -0.0005 0.0002 0.0003 1.0953 4.7036 8.6239 39.6633 44.8282 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 8.3756 39.6520 44.8229 73.0458 87.1200 118.8338 133.9831 163.4644 177.5031 213.4737 227.3002 245.5590 305.2059 315.5564 368.2956 378.1544 412.3456 414.5498 422.3111 428.5185 479.1288 492.4705 507.0346 518.8118 525.1656 538.9874 557.2981 575.7929 580.7976 630.3299 635.8770 661.2061 669.2333 684.5385 700.7684 745.3381 756.5890 757.1579 782.4157 797.0642 822.9589 825.9713 839.6649 849.0140 870.4540 875.4760 932.4253 952.0316 970.4761 975.7967 976.3342 982.7951 990.1746 991.3541 994.2143 1018.3432 1033.2012 1048.9458 1089.2024 1128.2687 1149.0849 1152.9552 1162.2510 1178.5333 1200.4303 1208.2434 1221.7502 1234.1639 1235.1367 1241.9544 1273.1122 1314.2311 1318.1310 1323.6825 1363.0297 1373.6372 1377.0354 1403.9954 1406.7791 1427.8197 1435.2248 1441.2888 1453.8191 1473.1326 1478.7419 1517.0316 1523.0181 1563.4677 1589.5803 1602.3665 1624.5806 1632.8525 1639.6376 2927.3583 2982.1141 3037.1798 3122.6624 3130.2739 3134.6906 3144.6552 3146.8032 3148.4322 3155.8935 3164.1573 3164.9572 3170.5669 3177.4493 3533.6392 5.6861 5.6566 6.6505 5.5062 5.3635 5.1135 5.9063 6.8442 3.3373 4.0235 4.3020 5.6089 4.9549 3.9736 3.9736 5.6055 3.3815 3.0176 5.7679 3.4624 4.6061 3.8868 4.6639 3.3953 3.3504 3.3437 4.8860 5.8795 1.2763 6.8598 5.5836 3.4757 5.6154 3.5633 5.5260 5.2540 2.4656 1.7464 3.1897 5.0398 1.2902 1.4086 2.2536 2.9020 5.9213 1.7134 4.7107 1.3443 1.6783 1.3900 1.8619 1.4563 1.3756 3.7550 2.3294 2.7997 2.2344 2.9706 2.2651 1.5157 1.3285 1.5955 1.5849 1.1426 2.4338 1.2144 1.2875 1.9116 1.7660 1.6756 1.7337 1.3668 1.6407 2.6593 2.3240 1.4190 4.2892 2.2123 3.6356 3.6020 3.7340 4.0318 1.8404 1.3123 1.1293 3.3156 3.5703 7.3146 8.0072 6.0283 6.3381 6.7103 8.2309 1.0695 1.0708 1.0907 1.0861 1.0879 1.0888 1.0874 1.0945 1.0924 1.0916 1.1005 1.0964 1.0963 1.0962 1.0641 0.0002 0.0052 0.0079 0.0173 0.0240 0.0425 0.0625 0.1078 0.0620 0.1080 0.1310 0.1993 0.2719 0.2331 0.3176 0.4723 0.3388 0.3055 0.6061 0.3746 0.6230 0.5554 0.7064 0.5385 0.5444 0.5723 0.8941 1.1485 0.2537 1.6058 1.3302 0.8953 1.4818 0.9838 1.5989 1.7197 0.8316 0.5899 1.1505 1.8865 0.5148 0.5662 0.9362 1.2325 2.6434 0.7738 2.4130 0.7179 0.9313 0.7798 1.0457 0.8288 0.7946 2.1743 1.3566 1.7106 1.4053 1.9257 1.5833 1.1368 1.0335 1.2496 1.2614 0.9351 2.0664 1.0445 1.1323 1.7155 1.5873 1.5227 1.6556 1.3909 1.6795 2.7453 2.5439 1.5775 4.7920 2.5693 4.2391 4.3265 4.5317 4.9345 2.2919 1.6779 1.4550 4.4957 4.8794 10.5347 11.9205 9.1194 9.8558 10.5412 13.0374 5.3998 5.6108 5.9280 6.2398 6.2808 6.3039 6.3356 6.3856 6.3799 6.4058 6.4914 6.4706 6.4930 6.5210 7.8285 0.0376 0.8644 0.6852 0.4286 0.5964 0.7335 2.2808 0.1669 0.8651 6.5429 1.3133 1.0909 0.3235 7.1062 14.0030 7.8008 1.9122 2.5818 26.5657 2.1481 7.0731 10.3100 16.4583 26.2340 11.6870 1.7906 33.3622 6.1228 67.2070 1.9673 14.2809 0.5483 6.7697 70.6963 3.1354 10.8858 51.9583 15.9403 7.2494 32.5615 0.1114 76.2344 30.0264 38.1810 191.9927 22.7151 260.4958 2.5160 15.5848 1.3754 18.5978 31.6651 5.1647 97.0802 10.2856 233.5043 3.7956 31.5136 9.7748 7.7299 1.5764 311.0771 47.5753 4.3113 105.6447 7.5920 30.3315 206.6691 5.8476 47.0118 8.1443 7.1808 42.3477 133.4201 46.6221 65.1051 0.9534 154.6568 3.1009 14.4255 14.7451 8.1037 22.0647 24.7849 18.1022 200.1502 55.0229 9.3796 7.8457 38.7689 547.1585 65.8586 245.2165 41.9577 64.4484 7.2403 4.4128 2.2245 9.1062 7.2949 35.6323 13.7212 7.2899 29.9175 12.6650 8.0304 4.0202 54.6671 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 -0.01 -0.06 0.13 0.00 0.19 0.07 0.02 0.09 0.01 0.00 -0.19 0.03 0.02 -0.19 -0.02 0.00 -0.07 -0.04 0.00 -0.01 -0.07 -0.02 -0.01 0.01 0.01 -0.12 -0.10 -0.02 0.10 0.03 0.00 -0.11 -0.13 -0.03 0.09 -0.14 -0.04 0.15 0.01 0.02 -0.07 -0.11 -0.02 0.15 0.01 0.01 -0.14 0.08 -0.01 -0.02 -0.01 0.02 -0.01 -0.06 0.00 0.10 0.03 0.01 -0.07 0.09 0.00 0.05 0.07 0.01 0.03 0.09 0.01 0.10 0.01 -0.04 -0.28 0.10 0.10 -0.21 0.00 0.01 -0.14 0.05 0.05 -0.09 -0.16 -0.05 0.13 -0.18 -0.05 0.23 0.05 0.03 -0.15 -0.15 -0.03 0.23 -0.02 0.02 -0.21 0.10 -0.02 0.00 0.03 0.03 -0.05 -0.07 0.00 0.14 0.01 0.02 -0.08 0.13 -0.01 0.12 0.15 0.01 0.24 0.07 0.08 -0.06 0.05 -0.13 0.18 0.01 -0.06 -0.19 0.00 0.07 0.04 -0.01 0.06 0.00 0.01 0.04 -0.02 -0.03 0.01 0.01 0.06 0.06 -0.08 -0.02 0.07 0.01 0.01 0.00 -0.04 0.00 0.05 0.02 0.10 0.06 -0.15 0.08 0.03 -0.13 -0.10 -0.03 0.11 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