Gaussian 09 GINC-KIMIK2023 CBGUSER 000298981 EM64L-G09RevD.01 20-Apr-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 270.22009999999983 0 1 AuxInfo=1/0/N:22,15,14,11,10,9,8,7,16,17,19,20,12,21,13,5,6,18,3,4,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:37ON1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s3;s5;s5;s7s9;s6;s12;s8;s10s14;s13;s13;s1;s16s18;s17s18;s2s6;s1;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7980.inp" -scrdir="/scratch/" chk=000298981.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 000298981 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 16 14 12 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 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 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 2 0 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 (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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 22 22 22 18 22 21 4 5 8 6 7 9 10 12 21 11 23 14 24 11 25 15 26 27 13 28 16 17 15 29 30 19 31 20 32 19 20 33 34 35 36 37 1.3741 1.4486 1.1567 1.4375 1.4199 1.4316 1.4867 1.3772 1.4313 1.4319 1.347 1.4336 1.4235 1.0897 1.3721 1.0905 1.3718 1.0893 1.3719 1.089 1.0894 1.4655 1.0991 1.4113 1.4046 1.4256 1.0892 1.089 1.3875 1.0919 1.3963 1.091 1.412 1.4014 1.0886 1.0846 1.0984 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 4 4 5 3 3 6 3 3 9 4 4 12 4 4 11 3 3 14 5 5 11 5 5 15 7 7 9 6 6 13 12 12 16 8 8 15 10 10 14 13 13 19 13 13 20 1 1 19 16 16 18 17 17 18 1 1 1 35 35 36 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 22 22 22 22 22 22 22 5 8 8 6 7 7 9 10 10 12 21 21 11 23 23 14 24 24 11 25 25 15 26 26 9 27 27 13 28 28 16 17 17 15 29 29 14 30 30 19 31 31 20 32 32 19 20 20 18 33 33 18 34 34 35 36 37 36 37 37 118.0263 118.5928 122.4815 118.9256 119.9892 120.5504 119.4603 119.5948 119.2761 121.1291 121.5306 114.5652 123.904 120.405 120.804 118.7903 120.5886 118.8137 120.597 120.4526 118.6501 120.8971 120.4878 118.6017 120.9103 120.4041 118.61 120.9858 126.4256 118.9646 114.6045 121.6616 118.9567 119.3712 120.4385 120.8237 118.7376 120.2834 120.9637 118.7528 120.675 119.833 119.4902 121.0065 119.8522 119.139 112.6689 125.6656 121.6648 118.8092 121.706 119.4836 118.4679 119.956 121.5761 101.6771 110.3477 110.3454 110.9874 110.9421 112.0799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 2 2 21 21 6 6 1 1 -1 -2 180.8958 estimate D2E/DX2|estimate D2E/DX2 179.8922 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 22 22 18 18 18 5 5 8 8 4 4 8 8 4 4 5 5 3 3 7 7 3 3 6 6 3 3 10 10 3 3 9 9 4 4 21 21 4 4 23 23 3 3 24 24 5 5 25 25 5 5 26 26 6 6 28 28 12 12 17 17 12 12 16 16 8 8 29 29 13 13 31 31 13 13 32 32 1 1 20 20 1 1 19 19 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 22 22 22 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 19 20 35 36 37 6 7 6 7 9 10 9 10 14 24 14 24 12 21 12 21 11 23 11 23 11 25 11 25 15 26 15 26 13 28 13 28 9 27 9 27 15 29 15 29 7 27 7 27 14 30 14 30 16 17 16 17 19 31 19 31 20 32 20 32 10 30 10 30 18 33 18 33 18 34 18 34 16 33 16 33 17 34 17 34 179.294 -1.016 -179.57 62.6085 -61.8015 -179.7013 0.1621 0.2322 -179.9044 -0.1612 179.8939 179.9028 -0.042 -179.9431 0.3562 -0.0097 -179.7105 100.1421 -79.6722 -79.7228 100.4629 -0.0489 179.6508 179.8152 -0.4851 0.0494 -179.8184 179.9933 0.1254 0.0453 179.9213 -179.8987 -0.0227 179.3095 -1.5804 -0.894 178.2161 -0.0675 179.8086 -179.7732 0.1028 0.059 -179.7481 179.7544 -0.0528 0.0668 -179.8063 179.9316 0.0585 0.0033 179.8728 -179.8698 -0.0003 -43.624 137.5623 137.2323 -41.5813 -179.1062 0.4096 -0.2973 179.2184 179.6352 -0.9272 0.794 -179.7685 -0.0562 -179.9286 179.7549 -0.1175 -0.321 -179.9337 -179.8384 0.5488 -0.6453 179.3507 179.9132 -0.0908 -179.8236 -0.2021 0.4723 -179.9062 -179.6565 0.3476 0.0074 -179.9885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 222 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 11036 LenP2D= 35379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.24D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00514 0.01028 0.01046 0.01637 0.01687 0.01699 0.01716 0.01743 0.01893 0.01936 0.01942 0.01969 0.01984 0.01988 0.02006 0.02036 0.02054 0.02066 0.02070 0.02080 0.02090 0.02097 0.02099 0.02106 0.02125 0.02146 0.02171 0.02239 0.02277 0.02465 0.02855 0.08118 0.09062 0.09946 0.10619 0.14252 0.15694 0.15979 0.15980 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16003 0.16014 0.16045 0.16051 0.16542 0.19814 0.21959 0.22023 0.22087 0.22539 0.22858 0.23435 0.23788 0.24211 0.24469 0.24874 0.24912 0.25237 0.25636 0.29157 0.31860 0.33746 0.33861 0.33992 0.34135 0.34397 0.34679 0.34763 0.34824 0.34861 0.34887 0.34899 0.34914 0.34924 0.34964 0.35164 0.35506 0.36925 0.38394 0.38767 0.39078 0.39715 0.39850 0.40274 0.40657 0.41157 0.41297 0.42358 0.44082 0.44585 0.45209 0.47125 0.47677 0.48270 0.48622 0.49673 0.49928 0.52151 0.60070 1.15008 RFO step: Lambda=-1.48434857D-07. 1 2 0.00097429 0.00000076 0.00000024 0.00000010 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 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 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 2.63914 2.77287 2.26613 2.73827 2.74398 2.71233 2.83860 2.65591 2.70930 2.71068 2.61864 2.71652 2.69640 2.07025 2.63997 2.06689 2.63589 2.07209 2.63716 2.07240 2.06964 2.76490 2.07863 2.70709 2.69568 2.70189 2.06994 2.07008 2.64602 2.06395 2.65907 2.07332 2.68513 2.68112 2.06739 2.06697 2.07753 2.09171 2.09177 2.05778 2.07315 2.14728 2.06241 2.13720 2.08278 2.06320 2.09012 2.08373 2.10923 2.09722 2.04081 2.14357 2.12152 2.07776 2.08315 2.11379 2.08762 2.08175 2.10276 2.07563 2.10480 2.11086 2.07029 2.10202 2.09575 2.08432 2.10288 2.30531 1.98899 1.98879 2.19263 2.04253 2.04802 2.10403 2.09104 2.08811 2.09114 2.10125 2.09076 2.11198 2.10111 2.07009 2.13427 2.07527 2.07364 2.01309 2.17772 2.09238 2.10204 2.11391 2.06723 2.07768 2.08866 2.11684 1.83312 1.94041 1.94039 1.91604 1.91610 1.91621 3.16908 3.16027 3.13950 -0.00325 -3.13847 1.07347 -1.06716 3.11932 -0.02185 -0.05132 3.09070 0.01787 -3.13960 -3.09610 0.02961 -3.13909 -0.00556 -0.02637 3.10716 2.25834 -0.94196 -0.88367 2.19921 0.00636 3.10608 -3.13482 -0.03511 0.00198 -3.13919 -3.12349 0.01852 -0.01221 3.13552 3.11333 -0.02213 3.07065 -0.08659 -0.00866 3.11729 0.01387 3.13246 -3.08573 0.03287 0.00522 -3.13849 -3.12834 0.01113 -0.01791 -3.13625 3.12326 0.00492 -0.00939 3.14088 3.12595 -0.00697 -0.04252 3.09945 3.11471 -0.02651 3.13863 -0.00475 -0.00334 3.13646 -3.13847 0.00076 0.00347 -3.14049 0.01315 -3.13707 -3.12632 0.00664 0.00058 3.14125 -3.13925 0.00142 -0.00080 3.14073 -3.14003 0.00150 -3.14048 0.00201 0.00221 -3.13848 3.14071 -0.00082 -0.00210 3.13956 -0.00006 -0.00001 0.00005 0.00005 -0.00002 0.00003 -0.00006 0.00001 0.00000 0.00003 0.00008 0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00010 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00005 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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0.00008 -0.00005 -0.00030 -0.00030 0.00004 0.00010 -0.00013 -0.00018 -0.00008 0.00013 0.00016 0.00000 0.00003 -0.00006 -0.00010 0.00006 0.00003 0.00011 -0.00002 -0.00002 -0.00015 0.00010 0.00115 0.00007 0.00112 -0.00010 -0.00035 -0.00007 -0.00032 -0.00010 0.00006 -0.00007 0.00009 0.00001 0.00000 -0.00002 -0.00003 0.00120 -0.00010 0.00005 -0.00125 -0.00006 -0.00018 0.00018 0.00007 -0.00002 0.00000 0.00010 0.00012 0.00016 0.00028 0.00000 0.00012 -0.00006 -0.00002 -0.00005 0.00000 -0.00094 -0.00077 0.00035 0.00052 0.00008 0.00007 -0.00009 -0.00010 -0.00008 -0.00009 0.00008 0.00006 0.00006 0.00002 0.00004 0.00000 0.00004 0.00002 0.00005 0.00004 -0.00002 -0.00021 0.00000 -0.00019 0.00008 0.00009 0.00002 0.00004 -0.00009 0.00010 -0.00004 0.00016 2.63903 2.77290 2.26619 2.73839 2.74392 2.71240 2.83832 2.65592 2.70931 2.71076 2.61876 2.71660 2.69639 2.07026 2.63993 2.06686 2.63587 2.07207 2.63709 2.07239 2.06963 2.76490 2.07865 2.70703 2.69576 2.70193 2.06994 2.07007 2.64606 2.06393 2.65909 2.07327 2.68512 2.68107 2.06739 2.06701 2.07750 2.09170 2.09176 2.05748 2.07319 2.14728 2.06236 2.13730 2.08265 2.06324 2.09016 2.08378 2.10914 2.09732 2.04116 2.14318 2.12162 2.07770 2.08310 2.11380 2.08764 2.08173 2.10271 2.07563 2.10485 2.11085 2.07021 2.10210 2.09575 2.08426 2.10294 2.30569 1.98888 1.98851 2.19285 2.04234 2.04800 2.10406 2.09107 2.08806 2.09112 2.10134 2.09069 2.11192 2.10115 2.07011 2.13432 2.07534 2.07352 2.01324 2.17759 2.09236 2.10212 2.11383 2.06724 2.07765 2.08872 2.11681 1.83309 1.94042 1.94033 1.91610 1.91618 1.91616 3.16878 3.15997 3.13954 -0.00315 -3.13860 1.07329 -1.06724 3.11945 -0.02168 -0.05132 3.09073 0.01781 -3.13970 -3.09604 0.02964 -3.13898 -0.00558 -0.02639 3.10701 2.25844 -0.94080 -0.88361 2.20033 0.00626 3.10573 -3.13490 -0.03542 0.00189 -3.13913 -3.12356 0.01861 -0.01219 3.13553 3.11331 -0.02216 3.07184 -0.08668 -0.00861 3.11605 0.01380 3.13228 -3.08554 0.03294 0.00520 -3.13850 -3.12824 0.01126 -0.01774 -3.13597 3.12327 0.00504 -0.00945 3.14086 3.12590 -0.00697 -0.04346 3.09868 3.11506 -0.02598 3.13872 -0.00468 -0.00343 3.13636 -3.13854 0.00066 0.00355 -3.14043 0.01321 -3.13704 -3.12628 0.00665 0.00062 3.14127 -3.13920 0.00145 -0.00082 3.14052 -3.14003 0.00131 -3.14040 0.00211 0.00224 -3.13844 3.14061 -0.00072 -0.00213 3.13972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000020 0.003281 0.000974 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.033708e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 22 22 22 18 22 21 4 5 8 6 7 9 10 12 21 11 23 14 24 11 25 15 26 27 13 28 16 17 15 29 30 19 31 20 32 19 20 33 34 35 36 37 1.3966 1.4673 1.1992 1.449 1.4521 1.4353 1.5021 1.4054 1.4337 1.4344 1.3857 1.4375 1.4269 1.0955 1.397 1.0938 1.3949 1.0965 1.3955 1.0967 1.0952 1.4631 1.1 1.4325 1.4265 1.4298 1.0954 1.0954 1.4002 1.0922 1.4071 1.0972 1.4209 1.4188 1.094 1.0938 1.0994 1.1069 1.1069 -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|-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 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 18 4 4 5 3 3 6 3 3 9 4 4 12 4 4 11 3 3 14 5 5 11 5 5 15 7 7 9 6 6 13 12 12 16 8 8 15 10 10 14 13 13 19 13 13 20 1 1 19 16 16 18 17 17 18 1 1 1 35 35 36 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 22 22 22 22 22 22 22 5 8 8 6 7 7 9 10 10 12 21 21 11 23 23 14 24 24 11 25 25 15 26 26 9 27 27 13 28 28 16 17 17 15 29 29 14 30 30 19 31 31 20 32 32 19 20 20 18 33 33 18 34 34 35 36 37 36 37 37 117.9023 118.7827 123.0299 118.1672 122.4526 119.3348 118.2126 119.7548 119.389 120.8498 120.1621 116.9297 122.8175 121.5544 119.047 119.3557 121.1112 119.612 119.2753 120.479 118.925 120.596 120.9435 118.6188 120.4368 120.0775 119.4229 120.4864 132.0848 113.9609 113.9491 125.6287 117.0285 117.3428 120.5519 119.8078 119.6402 119.8137 120.3927 119.7918 121.0074 120.3849 118.6077 122.2848 118.9042 118.8109 115.3414 124.7743 119.8843 120.4378 121.1183 118.4438 119.0425 119.6716 121.2859 105.0301 111.1772 111.1764 109.7811 109.7845 109.7909 -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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 2 21 6 1 -1 181.575 -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 22 22 18 18 18 5 5 8 8 4 4 8 8 4 4 5 5 3 3 7 7 3 3 6 6 3 3 10 10 3 3 9 9 4 4 21 21 4 4 23 23 3 3 24 24 5 5 25 25 5 5 26 26 6 6 28 28 12 12 17 17 12 12 16 16 8 8 29 29 13 13 31 31 13 13 32 32 1 1 20 20 1 1 19 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 19 20 35 36 37 6 7 6 7 9 10 9 10 14 24 14 24 12 21 12 21 11 23 11 23 11 25 11 25 15 26 15 26 13 28 13 28 9 27 9 27 15 29 15 29 7 27 7 27 14 30 14 30 16 17 16 17 19 31 19 31 20 32 20 32 10 30 10 30 18 33 18 33 18 34 18 34 16 33 16 33 17 34 17 179.8802 -0.1862 -179.8208 61.5055 -61.1436 178.7238 -1.2517 -2.9404 177.0841 1.024 -179.886 -177.3934 1.6966 -179.8566 -0.3184 -1.5111 178.0271 129.3935 -53.9703 -50.6308 126.0055 0.3644 177.9652 -179.6121 -2.0114 0.1137 -179.8626 -178.9628 1.0609 -0.6993 179.6523 178.3805 -1.2679 175.9351 -4.961 -0.4961 178.6078 0.7945 179.4767 -176.799 1.8832 0.2991 -179.8224 -179.2407 0.6378 -1.026 -179.6941 178.9498 0.2818 -0.5382 179.9589 179.1038 -0.3991 -2.4364 177.5853 178.4595 -1.5187 179.8305 -0.2721 -0.1913 179.7061 -179.8209 0.0433 0.199 -179.9367 0.7535 -179.7406 -179.1252 0.3807 0.0334 179.9804 -179.8657 0.0812 -0.0459 179.9505 -179.9103 0.0861 -179.9363 0.1154 0.1267 -179.8217 179.9492 -0.0472 -0.12 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.22009999999983 AuxInfo=1/0/N:22,15,14,11,10,9,8,7,16,17,19,20,12,21,13,5,6,18,3,4,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:37ON1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s3;s5;s5;s7s9;s6;s12;s8;s10s14;s13;s13;s1;s16s18;s17s18;s2s6;s1;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.587487 0.000000 8.810230 4.091147 0.000000 7.958977 3.474483 1.437497 0.000000 10.181345 5.291302 1.419906 2.456870 0.000000 6.510766 2.590181 2.532376 1.486660 3.821423 0.000000 8.649398 4.295818 2.444489 1.377172 2.817706 2.473994 0.000000 8.521577 4.064717 1.431592 2.515187 2.456001 2.950479 3.765122 0.000000 10.726170 5.866712 2.464177 2.814795 1.431311 4.301290 2.425894 3.766404 0.000000 11.144118 6.231845 2.460714 3.767186 1.431932 4.993060 4.249594 2.812574 2.493627 0.000000 10.048352 5.454715 2.828314 2.430504 2.433298 3.789901 1.423509 4.259476 1.371841 3.744189 0.000000 5.621321 3.529310 3.440572 2.473673 4.690311 1.347007 3.239219 3.704338 5.131589 5.817909 4.552131 0.000000 4.155935 3.800417 4.781106 3.866856 6.096029 2.511286 4.606184 4.785806 6.586293 7.157645 5.966576 1.465534 0.000000 9.626936 5.201126 2.435450 3.761763 2.817278 4.322598 4.879889 1.372139 4.248539 2.426302 5.076610 5.019037 6.047521 0.000000 10.900810 6.194612 2.822878 4.259891 2.434289 5.188266 5.078621 2.428418 3.744382 1.371867 4.867486 5.949802 7.137177 1.425629 0.000000 3.602983 3.528141 5.619715 4.561306 6.937580 3.125665 5.149064 5.683433 7.328252 8.066895 6.569553 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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 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 1.13229 0.85937 0.94474 0.89069 1.02336 1.17063 1.25564 0.20429 0.33948 0.43238 1.16034 0.82967 0.94576 0.74149 0.83489 0.83108 1.08129 0.20274 0.21389 0.15109 1.17431 0.81370 0.75281 0.46346 0.91390 0.90401 0.80590 -0.16719 0.00402 0.15722 1.17430 0.81373 0.75195 0.43163 0.88932 0.91808 0.81325 -0.14869 -0.04847 0.18435 1.17432 0.81376 0.75549 0.43623 0.91679 0.90814 0.79759 -0.27532 -0.04208 0.14348 1.17424 0.81390 0.74650 0.40453 0.93297 0.84651 0.86855 -0.10841 0.22193 -0.07078 1.17436 0.81396 0.75245 0.55046 0.92272 0.91692 0.78928 0.13944 0.14097 0.21054 1.17434 0.81393 0.75373 0.54355 0.94812 0.89774 0.78704 0.18357 0.06082 0.20768 1.17435 0.81396 0.75351 0.55422 0.94115 0.90086 0.78694 0.19185 0.11051 0.22298 1.17435 0.81396 0.75331 0.54128 0.92982 0.90702 0.79238 0.17181 0.11641 0.22988 1.17437 0.81411 0.75396 0.51552 0.91229 0.92463 0.79009 -0.01779 0.14419 0.22913 1.17441 0.81383 0.75628 0.56663 0.92112 0.74538 0.94011 0.04919 0.22243 0.19446 1.17428 0.81395 0.75251 0.40225 0.90256 0.87969 0.85365 -0.10950 -0.11408 0.03200 1.17438 0.81408 0.75456 0.52431 0.91151 0.92445 0.78715 -0.01705 0.15645 0.22992 1.17438 0.81411 0.75436 0.52662 0.91753 0.92021 0.78539 0.05795 0.09632 0.19606 1.17437 0.81396 0.75490 0.54505 0.92580 0.88301 0.81356 0.06525 0.19777 0.17573 1.17437 0.81398 0.75123 0.56131 0.91807 0.87565 0.82953 0.09807 0.15395 0.22003 1.17444 0.81398 0.77998 0.30080 0.77255 0.91247 0.86117 -0.02987 -0.01037 0.09343 1.17432 0.81405 0.75038 0.54141 0.92970 0.87135 0.84012 0.08963 0.15272 0.21369 1.17427 0.81409 0.74470 0.52145 0.92083 0.89080 0.84991 0.06609 0.18863 0.20877 1.17454 0.81343 0.78082 0.31969 0.80021 0.80857 0.95737 0.23592 0.21026 0.16430 1.17432 0.81428 0.75174 0.68189 0.88805 0.82667 0.93832 0.17900 0.11558 0.17037 0.51770 0.22771 0.51746 0.22724 0.51880 0.23795 0.51914 0.23916 0.51870 0.24818 0.51236 0.23526 0.51873 0.24770 0.51909 0.24789 0.51624 0.22484 0.51845 0.23842 0.51285 0.22451 0.51897 0.23244 0.51359 0.23873 0.51694 0.25895 0.51661 0.25742 1.1926 -2.2704 -4.5561 5.2283 -95.7911 -114.7960 -139.2727 -10.0808 -2.9345 -3.8274 20.8288 1.8240 -22.6528 -10.0808 -2.9345 -3.8274 60.8918 8.4090 -44.9953 -2.3871 -77.4230 -46.5407 7.3157 -7.5859 -4.1459 32.8432 -8578.4878 -1335.5055 -928.6731 -335.4567 -83.3544 119.5956 -15.7821 -28.9486 11.9970 -1727.3332 -1901.1820 -367.9522 19.9475 -7.4027 18.6389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:22,15,14,11,10,9,8,7,16,17,19,20,12,21,13,5,6,18,3,4,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:37ON1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s3;s5;s5;s7s9;s6;s12;s8;s10s14;s13;s13;s1;s16s18;s17s18;s2s6;s1;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.086038 0.000000 9.231976 3.947488 0.000000 8.159223 3.563909 1.449029 0.000000 10.560654 5.252300 1.452052 2.496860 0.000000 6.752881 2.636346 2.586892 1.502122 3.896051 0.000000 8.615842 4.650088 2.463821 1.405448 2.837250 2.495542 0.000000 9.218427 3.659228 1.435302 2.535167 2.477127 3.038760 3.797378 0.000000 10.884703 6.035263 2.496060 2.861476 1.433702 4.362035 2.444690 3.790616 0.000000 11.677015 6.057921 2.492051 3.806967 1.434430 5.078239 4.271633 2.833794 2.494442 0.000000 10.005791 5.792102 2.862439 2.471867 2.455565 3.826471 1.426872 4.295852 1.394852 3.767971 0.000000 5.712674 3.592622 3.694077 2.503664 4.905333 1.385727 3.046714 4.151029 5.180705 6.131449 4.423680 0.000000 4.250958 3.981128 5.063363 3.926895 6.337093 2.603602 4.439520 5.306516 6.640108 7.518980 5.833395 1.463125 0.000000 10.465137 4.742928 2.466546 3.807515 2.844003 4.435517 4.929308 1.397014 4.277319 2.444549 5.126121 5.524630 6.654740 0.000000 11.641565 5.852910 2.865427 4.313879 2.462456 5.298020 5.126563 2.454909 3.772094 1.395526 4.917596 6.392144 7.659706 1.429781 0.000000 3.679686 3.530723 5.732972 4.714717 7.104732 3.229568 5.398254 5.740091 7.550056 8.203698 6.820730 2.575810 1.432528 7.042020 8.183730 0.000000 3.748672 5.406687 6.089421 4.929251 7.252899 3.811295 5.203862 6.413516 7.411855 8.457185 6.508016 2.464252 1.426492 7.727883 8.668709 2.442175 0.000000 1.396571 5.961724 7.866092 6.775540 9.178562 5.389124 7.233396 7.916415 9.490165 10.313943 8.622459 4.318069 2.858019 9.193584 10.327478 2.448560 2.435424 0.000000 2.380775 4.706216 7.116725 6.098495 8.491329 4.622266 6.718922 7.062905 8.919122 9.578422 8.142435 3.840061 2.465636 8.326567 9.513712 1.400215 2.809856 1.420911 0.000000 2.494710 6.256693 7.419706 6.278828 8.627016 5.061402 6.574562 7.634159 8.812280 9.807736 7.891632 3.781142 2.481757 8.927421 9.946187 2.837269 1.407120 1.418789 2.457817 0.000000 6.793356 1.199185 3.143766 2.505742 4.509775 1.437519 3.602978 3.132384 5.190207 5.490689 4.833076 2.479093 3.147832 4.420563 5.460942 3.115658 4.549015 5.537998 4.462037 5.576114 0.000000 1.467340 8.396807 10.187424 9.080567 11.454751 7.760296 9.414548 10.249186 11.686687 12.596975 10.751563 6.580847 5.167480 11.495611 12.622338 4.900491 4.301121 2.453864 3.728925 2.895418 7.989155 0.000000 8.030160 4.854479 3.455299 2.161161 3.932066 2.672940 1.095531 4.689748 3.429534 5.366485 2.183756 2.834975 4.039783 5.910159 6.198657 5.036298 4.672067 6.678614 6.264668 5.986017 3.800781 8.771819 0.000000 8.342641 2.971162 2.192670 2.778156 3.472432 2.693732 4.170811 1.093753 4.680941 3.927280 4.954465 3.712460 4.650621 2.154608 3.441502 4.912026 5.815275 7.087935 6.178523 6.933285 2.527088 9.422555 4.884896 0.000000 11.948687 7.056606 3.483871 3.957927 2.185983 5.458375 3.444472 4.660644 1.096504 2.713322 2.169070 6.252402 7.710709 4.903683 4.104229 8.641882 8.431383 10.553737 10.007290 9.835119 6.258019 12.718428 4.341013 5.626710 0.000000 12.666015 7.073867 3.479144 4.677582 2.183396 6.038135 4.896051 3.930408 2.708315 1.096664 4.098001 7.050474 8.470029 3.444501 2.168122 9.210979 9.352862 11.291341 10.591630 10.725790 6.504802 13.549933 5.971586 5.023871 2.463899 0.000000 10.476518 6.678160 3.957465 3.452718 3.452491 4.679680 2.184219 5.391018 2.166828 4.658246 1.095205 5.100724 6.431195 6.196351 5.894114 7.471726 6.962307 9.117156 8.735551 8.311848 5.719074 11.137337 2.502152 6.032713 2.508591 4.803711 0.000000 6.205558 4.590581 3.792883 2.605656 4.784707 2.090022 2.778555 4.465348 4.856835 6.051611 4.013629 1.099963 2.158062 5.776149 6.469968 3.498093 2.571782 4.821762 4.622523 3.978812 3.423137 6.870973 2.523626 4.230882 5.866740 6.876832 4.579840 0.000000 10.638563 4.995274 3.456666 4.693741 3.939316 5.077134 5.908112 2.161668 5.372515 3.432439 6.197263 6.113720 7.089491 1.095363 2.189328 7.325459 8.175249 9.436356 8.526047 9.280014 4.861265 11.701792 6.840504 2.476388 5.980493 4.345200 7.274730 6.460982 0.000000 12.607405 6.754092 3.960774 5.409308 3.457316 6.367225 6.195715 3.441415 4.658627 2.166636 5.891729 7.454506 8.693426 2.191036 1.095441 9.178338 9.694985 11.313642 10.485867 10.952968 6.457685 13.592859 7.275101 4.336447 4.805196 2.505301 6.817722 7.530272 2.515772 0.000000 4.529539 2.560789 5.375058 4.486956 6.774587 3.005263 5.317383 5.266377 7.329344 7.801079 6.714428 2.848022 2.197226 6.525228 7.702120 1.092197 3.442598 3.428567 2.148952 3.929237 2.423934 5.846989 5.085063 4.403997 8.421154 8.828853 7.441170 3.914317 6.762065 8.670105 0.000000 4.647058 6.026590 6.009476 4.856510 7.023446 4.021245 4.934585 6.484292 7.047119 8.244556 6.110247 2.644012 2.179811 7.765583 8.572743 3.438482 1.097154 3.425824 3.907005 2.161420 5.031698 4.955075 4.398301 6.036600 8.005349 9.065286 6.475744 2.270860 8.299634 9.597435 4.356433 0.000000 2.557420 4.891518 7.780516 6.837644 9.184467 5.339672 7.530486 7.609957 9.684111 10.214918 8.955772 4.746643 3.463233 8.817985 10.061274 2.177343 3.903608 2.167178 1.094015 3.438299 4.910833 4.022278 7.107086 6.667031 10.777194 11.250213 9.577152 5.613161 8.925599 10.997899 2.488665 5.000714 0.000000 2.791427 7.326916 8.229344 7.084638 9.366128 5.972003 7.263977 8.496433 9.468760 10.553383 8.509568 4.632229 3.463616 9.768661 10.738516 3.930957 2.167987 2.195710 3.457815 1.093795 6.600205 2.598016 6.632954 7.841039 10.451314 11.432025 8.845270 4.625310 10.137654 11.738551 5.022990 2.477344 4.350694 0.000000 2.048998 9.133574 11.157687 10.067992 12.453444 8.708348 10.435528 11.160855 12.717533 13.578366 11.788942 7.579966 6.141750 12.389095 13.556401 5.714609 5.364336 3.325702 4.429253 3.965813 8.828039 1.099380 9.789546 10.292317 13.758975 14.549088 12.181951 7.926176 12.542423 14.512764 6.578192 6.050239 4.480436 3.692189 0.000000 2.133487 8.645717 10.252712 9.051970 11.451807 7.807445 9.221035 10.466825 11.547756 12.665818 10.518117 6.572607 5.224642 11.762604 12.811833 5.136104 4.231882 2.779806 4.100410 2.884490 8.154588 1.106885 8.481912 9.716242 12.550025 13.573918 10.800922 6.756930 12.064871 13.818316 6.124128 4.753475 4.520873 2.394191 1.804851 0.000000 2.133502 8.607911 10.086887 9.056136 11.333192 7.789924 9.430469 10.101646 11.602841 12.423359 10.729941 6.565815 5.219273 11.296357 12.414377 5.131974 4.227875 2.777269 4.097591 2.881916 8.122481 1.106919 8.860907 9.286660 12.619136 13.368985 11.144958 6.757156 11.475298 13.355122 6.120800 4.749281 4.519602 2.393952 1.804916 1.811123 0.000000 0.7520511 0.1125503 0.1049964 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= 239 239 239 239 239 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 10871 LenP2D= 34761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.26D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 237 237 237 237 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -899.576986599317 -899.656279487172 -0.079292887855 -899.731104887308 -0.074825400136 -899.430641959183 0.300462928125 -899.825440790010 -0.394798830827 -899.847462303783 -0.022021513773 -899.848853806571 -0.001391502788 -899.849013250675 -0.000159444105 -899.849020577012 -0.000007326336 -899.849138926133 -0.000118349122 -899.849135533103 0.000003393031 -899.849139688466 -0.000004155363 -899.849139648525 0.000000039940 -899.849139733400 -0.000000084875 -899.849139745771 -0.000000012371 -899.849139746164 -0.000000000392 -899.849139746235 -0.000000000071 -899.849139746211 0.000000000025 -899.849139746 18 8.962630305753e+02 -5.158447705406e+03 1.829329503155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.69189864e-01 -8.93251992e-01 -1.79250282e+00 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 8 7 6 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 0.009246559 0.002858673 0.004329485 0.013998632 0.011604350 0.090055346 0.011558987 -0.000780802 0.004276140 0.002429863 -0.010190201 0.003118653 -0.016368593 0.002071022 -0.004188104 -0.015429430 0.007227563 0.012877111 -0.005248685 0.012264937 -0.006847831 0.013611006 0.011587264 -0.001599488 -0.010861116 -0.011645744 0.002330731 -0.003811139 0.014381697 -0.006678492 0.007662197 0.014337173 -0.004288262 0.018371884 -0.005991137 -0.015960197 -0.008816457 0.001794869 -0.002735541 -0.009299932 -0.013333101 0.003163473 0.001418028 -0.015710209 0.006558934 -0.003803707 0.007058682 0.006913007 -0.002017886 -0.002443919 -0.006829903 0.001597632 0.009931603 0.008000389 -0.001774685 0.000230025 0.000183038 0.002483364 -0.004682374 -0.002040738 -0.009136789 -0.012811406 -0.083497471 0.008493691 0.007629339 0.007886177 0.003826410 0.001526181 0.000347828 0.002703164 -0.001043407 0.000799283 -0.004594681 0.000801013 -0.001289077 -0.004840214 0.000662098 -0.001426246 -0.002105773 0.003289409 -0.001761007 -0.005158242 -0.002168224 0.001825081 0.002042879 -0.003372184 0.001848067 -0.003692039 -0.002744758 0.000265288 -0.000797275 0.001398699 0.000291762 -0.002507959 -0.001702518 -0.002200867 0.002814625 0.001132842 0.001092268 0.003141908 -0.004709630 -0.002573491 0.003913499 -0.006311279 -0.003586406 0.001649753 -0.003165098 -0.008462525 -0.000699477 -0.008981448 -0.000196417 0.090055346 0.013575799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -899.867443238122 -899.867466132065 -0.000022893943 -899.867464802254 0.000001329810 -899.867466390610 -0.000001588355 -899.867466432118 -0.000000041509 -899.867466455324 -0.000000023206 -899.867466456758 -0.000000001434 -899.867466456846 -0.000000000088 -899.867466456820 0.000000000026 -899.867466457 9 8.951870571212e+02 -5.103891584529e+03 1.802631486486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808746 -14.011038 -9.981091 -9.962938 -9.948357 -9.946568 -9.933443 -9.929854 -9.928520 -9.924474 -9.923321 -9.921331 -9.921080 -9.916649 -9.914572 -9.913105 -9.912204 -9.911575 -9.909366 -9.908867 -9.908276 -9.906071 -0.984583 -0.834906 -0.802448 -0.793475 -0.761292 -0.741690 -0.712969 -0.695187 -0.684798 -0.675696 -0.658466 -0.643189 -0.595113 -0.570119 -0.564724 -0.558947 -0.537550 -0.536670 -0.495966 -0.477558 -0.463082 -0.458764 -0.446777 -0.441956 -0.425954 -0.415728 -0.409708 -0.400235 -0.391202 -0.389631 -0.381188 -0.375546 -0.373865 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57.397038 57.400214 57.405069 57.399791 57.399313 57.398760 57.389211 57.380628 57.378439 80.059233 105.841672 8.951870571212D+02 PT4166.300S 2018-04-20T15:20:09.000+02:00 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 O N C 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 -0.252862 0.007758 0.177853 0.220541 0.371604 0.170069 -0.411108 -0.370509 -0.450330 -0.430227 -0.240498 -0.383838 0.412690 -0.259772 -0.242927 -0.349406 -0.396204 0.331415 -0.377367 -0.379522 -0.265103 -0.540220 0.254588 0.255305 0.243250 0.241700 0.233119 0.252378 0.233565 0.233016 0.258921 0.243124 0.262642 0.248591 0.247680 0.224109 0.225973 0.00000 -9.94657 -9.93344 -9.92985 -9.92852 -9.92447 -9.92332 -9.92133 -9.92108 -9.91665 -9.91457 -9.91311 -9.91220 -9.91157 -9.90937 -9.90887 -9.90828 -9.90607 -0.98458 -0.83491 -0.80245 -0.79347 -0.76129 -0.74169 -0.71297 -0.69519 -0.68480 -0.67570 -0.65847 -0.64319 -0.59511 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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 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0.00050 -0.00981 0.00437 0.00384 0.01784 -0.00474 0.01113 0.00506 0.00840 0.00191 0.00044 0.04764 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 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 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 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 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 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 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 1.13234 0.85935 0.94677 0.90001 0.98975 1.28930 1.14885 0.18615 0.46364 0.33857 1.16042 0.82962 0.95014 0.77125 0.82012 0.83089 1.05695 0.21926 0.23373 0.15859 1.17435 0.81374 0.74970 0.50196 0.90174 0.85077 0.85045 -0.15438 0.07130 0.06406 1.17435 0.81378 0.75047 0.46131 0.88365 0.85616 0.85483 -0.18102 0.03960 0.08576 1.17436 0.81380 0.75489 0.45059 0.90976 0.84702 0.84831 -0.26225 0.05830 0.01847 1.17426 0.81394 0.74190 0.43194 0.92380 0.84770 0.85744 -0.10739 0.22850 -0.11303 1.17439 0.81398 0.75236 0.56258 0.92598 0.84474 0.84022 0.17470 0.16578 0.16175 1.17437 0.81395 0.75301 0.56097 0.94452 0.83742 0.83446 0.16411 0.12909 0.16080 1.17438 0.81399 0.75305 0.57026 0.93663 0.83402 0.84057 0.19281 0.16278 0.17249 1.17438 0.81399 0.75224 0.55972 0.92052 0.84387 0.84806 0.14603 0.17481 0.19743 1.17439 0.81413 0.75295 0.52819 0.90814 0.84878 0.85435 -0.02318 0.19160 0.19880 1.17443 0.81380 0.75458 0.61165 0.91527 0.73725 0.93707 0.00830 0.23234 0.21583 1.17433 0.81394 0.75230 0.42149 0.89981 0.80158 0.91279 -0.11121 0.19565 -0.34154 1.17441 0.81411 0.75478 0.53443 0.90762 0.85283 0.84440 -0.02313 0.19442 0.20368 1.17441 0.81414 0.75426 0.53780 0.92211 0.84566 0.83776 0.09153 0.14502 0.12123 1.17439 0.81394 0.75376 0.57547 0.92790 0.74639 0.93521 0.05238 0.22821 0.10747 1.17441 0.81395 0.75239 0.57730 0.92033 0.75161 0.92914 0.10695 0.24071 0.15238 1.17449 0.81398 0.77830 0.33071 0.76628 0.79840 0.95617 -0.04064 0.18624 -0.08601 1.17434 0.81406 0.74936 0.55705 0.92153 0.78162 0.92503 0.07451 0.23698 0.14457 1.17430 0.81408 0.74304 0.55181 0.92376 0.80788 0.91022 0.07884 0.27797 0.09655 1.17460 0.81344 0.78370 0.38103 0.77857 0.79250 0.95188 0.25827 0.21966 0.14311 1.17435 0.81431 0.74895 0.68932 0.85920 0.95594 0.82013 0.16613 0.18035 0.12736 0.51593 0.23145 0.51567 0.23229 0.51555 0.24406 0.51585 0.24681 0.51583 0.25467 0.51454 0.24570 0.51574 0.25327 0.51594 0.25431 0.51279 0.22705 0.51602 0.25532 0.51061 0.23194 0.51516 0.24045 0.51249 0.23694 0.51142 0.26374 0.51137 0.26347 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 O N C 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 -0.254731 -0.030982 0.176310 0.261111 0.386743 0.200950 -0.416483 -0.372705 -0.450973 -0.431041 -0.248160 -0.400522 0.480860 -0.257556 -0.243923 -0.315118 -0.419170 0.322078 -0.379056 -0.378437 -0.296747 -0.536047 0.252615 0.252038 0.240390 0.237337 0.229500 0.239761 0.230995 0.229749 0.260154 0.228659 0.257444 0.244392 0.250570 0.224834 0.225164 0.00000 9.06994896e-01 -4.58930820e-01 -2.10981250e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3054 -1.1665 -5.3626 5.9526 -88.4753 -127.4266 -130.5008 -2.4536 -9.0779 -7.3467 26.9923 -11.9590 -15.0333 -2.4536 -9.0779 -7.3467 122.5129 39.8452 -70.3670 -11.1807 -36.9996 -96.3933 20.6210 5.3907 -7.1499 39.3171 -8974.9374 -794.0548 -1454.2522 -103.0939 -346.3973 69.8682 132.1913 134.8409 120.4787 -2007.8320 -2003.7551 -318.4858 9.5894 6.6212 10.1088 0 -899.8674665 9.772E-9 3.035E-5 20.0681127,-8.8912513,-11.1768614,-1.8242175,-6.7491907,-5.4620673 C01 [X(C20H15N1O1)] 0.9069949 -0.4589308 -2.1098125 @ -0.000030957 -0.000002754 0.000015154 0.000006942 -0.000010233 0.000046977 -0.000058786 0.000023266 -0.000015310 0.000128242 -0.000022498 0.000013693 0.000046820 0.000006284 0.000016854 -0.000190827 0.000049451 -0.000056521 -0.000022860 -0.000011774 -0.000011787 -0.000008846 -0.000025621 0.000029542 -0.000006714 0.000006791 -0.000013214 -0.000026399 -0.000037546 0.000025327 -0.000009908 -0.000006847 -0.000002701 0.000085649 0.000058992 0.000024065 -0.000019537 -0.000039271 0.000037834 0.000034305 0.000001281 -0.000005023 -0.000023345 0.000023069 -0.000028222 -0.000013452 0.000010018 -0.000007464 -0.000013975 -0.000000244 -0.000021303 0.000041184 -0.000000884 -0.000003325 0.000018908 -0.000008953 -0.000023578 0.000030021 0.000009091 0.000004905 0.000024273 -0.000015395 -0.000014370 -0.000010161 0.000001297 -0.000031074 -0.000004928 0.000007852 0.000012440 -0.000010134 -0.000003882 -0.000007195 0.000003951 0.000000231 0.000005727 0.000005035 0.000005062 -0.000003131 0.000002728 0.000008824 0.000011456 0.000006087 -0.000022216 -0.000000767 -0.000004800 -0.000002075 -0.000002291 0.000008274 -0.000004267 0.000003297 0.000013173 -0.000002306 -0.000005775 0.000014582 0.000003593 0.000007694 -0.000003865 -0.000001324 0.000002075 0.000013697 -0.000007028 -0.000005457 -0.000012504 0.000005527 0.000005067 -0.000004420 -0.000003986 -0.000001283 -0.000007450 0.000008472 -0.000002317 270.22009999999983 AuxInfo=1/0/N:22,15,14,11,10,9,8,7,16,17,19,20,12,21,13,5,6,18,3,4,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:37ON1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s3;s5;s5;s7s9;s6;s12;s8;s10s14;s13;s13;s1;s16s18;s17s18;s2s6;s1;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000298981 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:22,15,14,11,10,9,8,7,16,17,19,20,12,21,13,5,6,18,3,4,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:37ON1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s3;s5;s5;s7s9;s6;s12;s8;s10s14;s13;s13;s1;s16s18;s17s18;s2s6;s1;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8690.inp" -scrdir="/scratch/" chk=000298981-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 000298981 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 16 14 12 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 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 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 2 0 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 (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| 0.000177 0.000042 0.042051 0.011828 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.876315e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1506.2055859915 250 588 250 75 75 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 37 37 37 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 0 270.22009999999983 AuxInfo=1/0/N:22,15,14,11,10,9,8,7,16,17,19,20,12,21,13,5,6,18,3,4,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:37ON1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s3;s5;s5;s7s9;s6;s12;s8;s10s14;s13;s13;s1;s16s18;s17s18;s2s6;s1;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.086038 0.000000 9.231976 3.947488 0.000000 8.159223 3.563909 1.449029 0.000000 10.560653 5.252299 1.452051 2.496860 0.000000 6.752881 2.636346 2.586892 1.502122 3.896050 0.000000 8.615842 4.650088 2.463821 1.405448 2.837250 2.495542 0.000000 9.218427 3.659227 1.435302 2.535167 2.477127 3.038760 3.797378 0.000000 10.884703 6.035263 2.496060 2.861475 1.433702 4.362035 2.444690 3.790617 0.000000 11.677015 6.057920 2.492051 3.806967 1.434430 5.078239 4.271633 2.833794 2.494442 0.000000 10.005791 5.792102 2.862439 2.471867 2.455566 3.826471 1.426873 4.295853 1.394852 3.767971 0.000000 5.712673 3.592622 3.694077 2.503664 4.905332 1.385727 3.046713 4.151029 5.180705 6.131449 4.423680 0.000000 4.250958 3.981128 5.063363 3.926895 6.337093 2.603602 4.439519 5.306516 6.640108 7.518980 5.833395 1.463125 0.000000 10.465137 4.742928 2.466546 3.807516 2.844003 4.435517 4.929308 1.397015 4.277319 2.444548 5.126121 5.524631 6.654740 0.000000 11.641566 5.852910 2.865427 4.313880 2.462456 5.298021 5.126564 2.454909 3.772095 1.395526 4.917597 6.392145 7.659707 1.429781 0.000000 3.679686 3.530723 5.732971 4.714717 7.104732 3.229568 5.398253 5.740091 7.550055 8.203697 6.820730 2.575809 1.432527 7.042020 8.183730 0.000000 3.748672 5.406687 6.089421 4.929251 7.252898 3.811294 5.203861 6.413515 7.411854 8.457184 6.508015 2.464252 1.426492 7.727883 8.668709 2.442175 0.000000 1.396571 5.961724 7.866091 6.775539 9.178561 5.389124 7.233395 7.916415 9.490164 10.313942 8.622459 4.318068 2.858018 9.193584 10.327478 2.448559 2.435425 0.000000 2.380776 4.706216 7.116724 6.098495 8.491328 4.622265 6.718921 7.062904 8.919121 9.578421 8.142435 3.840060 2.465635 8.326567 9.513712 1.400215 2.809856 1.420910 0.000000 2.494710 6.256693 7.419706 6.278828 8.627016 5.061402 6.574562 7.634159 8.812280 9.807736 7.891632 3.781142 2.481757 8.927422 9.946188 2.837268 1.407121 1.418789 2.457816 0.000000 6.793357 1.199185 3.143766 2.505742 4.509775 1.437520 3.602978 3.132383 5.190207 5.490689 4.833076 2.479094 3.147833 4.420563 5.460943 3.115659 4.549015 5.537998 4.462037 5.576115 0.000000 1.467340 8.396807 10.187424 9.080567 11.454751 7.760295 9.414547 10.249186 11.686686 12.596974 10.751563 6.580847 5.167479 11.495611 12.622338 4.900490 4.301121 2.453864 3.728925 2.895417 7.989155 0.000000 8.030159 4.854479 3.455299 2.161161 3.932066 2.672941 1.095531 4.689748 3.429533 5.366485 2.183756 2.834975 4.039783 5.910159 6.198657 5.036297 4.672066 6.678613 6.264667 5.986017 3.800780 8.771818 0.000000 8.342641 2.971161 2.192670 2.778156 3.472432 2.693732 4.170811 1.093753 4.680941 3.927280 4.954465 3.712460 4.650621 2.154608 3.441502 4.912025 5.815275 7.087935 6.178522 6.933285 2.527087 9.422554 4.884896 0.000000 11.948687 7.056606 3.483871 3.957928 2.185983 5.458375 3.444473 4.660645 1.096505 2.713322 2.169071 6.252402 7.710710 4.903683 4.104229 8.641883 8.431383 10.553737 10.007290 9.835120 6.258019 12.718428 4.341014 5.626710 0.000000 12.666014 7.073866 3.479144 4.677582 2.183396 6.038135 4.896051 3.930408 2.708315 1.096664 4.098001 7.050474 8.470029 3.444500 2.168122 9.210978 9.352862 11.291340 10.591630 10.725790 6.504801 13.549933 5.971586 5.023871 2.463898 0.000000 10.476518 6.678160 3.957465 3.452718 3.452491 4.679681 2.184220 5.391019 2.166827 4.658246 1.095205 5.100724 6.431195 6.196351 5.894114 7.471726 6.962307 9.117156 8.735551 8.311849 5.719074 11.137337 2.502153 6.032713 2.508591 4.803711 0.000000 6.205559 4.590581 3.792882 2.605656 4.784706 2.090022 2.778554 4.465348 4.856835 6.051610 4.013628 1.099963 2.158062 5.776149 6.469968 3.498092 2.571782 4.821763 4.622522 3.978812 3.423138 6.870973 2.523626 4.230882 5.866740 6.876831 4.579840 0.000000 10.638564 4.995274 3.456666 4.693742 3.939316 5.077134 5.908112 2.161668 5.372516 3.432439 6.197264 6.113721 7.089491 1.095364 2.189329 7.325459 8.175249 9.436356 8.526047 9.280014 4.861265 11.701792 6.840504 2.476389 5.980493 4.345200 7.274730 6.460981 0.000000 12.607405 6.754092 3.960774 5.409308 3.457316 6.367224 6.195715 3.441415 4.658627 2.166636 5.891729 7.454506 8.693426 2.191035 1.095441 9.178337 9.694984 11.313641 10.485866 10.952967 6.457685 13.592859 7.275101 4.336447 4.805195 2.505300 6.817722 7.530272 2.515772 0.000000 4.529539 2.560789 5.375059 4.486956 6.774587 3.005263 5.317383 5.266376 7.329345 7.801079 6.714429 2.848022 2.197226 6.525229 7.702120 1.092197 3.442598 3.428567 2.148951 3.929237 2.423935 5.846989 5.085063 4.403997 8.421155 8.828853 7.441171 3.914317 6.762065 8.670105 0.000000 4.647058 6.026590 6.009476 4.856510 7.023446 4.021245 4.934585 6.484292 7.047119 8.244556 6.110247 2.644012 2.179811 7.765584 8.572743 3.438481 1.097153 3.425824 3.907005 2.161420 5.031699 4.955075 4.398301 6.036600 8.005349 9.065286 6.475745 2.270861 8.299634 9.597435 4.356434 0.000000 2.557421 4.891518 7.780516 6.837644 9.184466 5.339672 7.530485 7.609956 9.684110 10.214917 8.955772 4.746642 3.463232 8.817986 10.061273 2.177343 3.903608 2.167177 1.094015 3.438298 4.910833 4.022278 7.107086 6.667030 10.777194 11.250213 9.577152 5.613161 8.925598 10.997898 2.488664 5.000713 0.000000 2.791427 7.326916 8.229344 7.084638 9.366127 5.972003 7.263976 8.496433 9.468760 10.553383 8.509568 4.632229 3.463616 9.768662 10.738517 3.930957 2.167988 2.195711 3.457815 1.093795 6.600206 2.598015 6.632954 7.841039 10.451314 11.432025 8.845271 4.625310 10.137654 11.738550 5.022990 2.477344 4.350694 0.000000 2.048998 9.133574 11.157687 10.067992 12.453443 8.708347 10.435528 11.160854 12.717532 13.578365 11.788942 7.579966 6.141749 12.389095 13.556401 5.714609 5.364336 3.325702 4.429253 3.965812 8.828039 1.099380 9.789546 10.292316 13.758976 14.549088 12.181951 7.926176 12.542423 14.512763 6.578192 6.050239 4.480436 3.692189 0.000000 2.133486 8.645717 10.252711 9.051970 11.451807 7.807444 9.221034 10.466824 11.547755 12.665817 10.518116 6.572606 5.224641 11.762604 12.811833 5.136103 4.231882 2.779806 4.100410 2.884490 8.154588 1.106885 8.481911 9.716241 12.550025 13.573917 10.800922 6.756930 12.064871 13.818315 6.124128 4.753474 4.520873 2.394191 1.804852 0.000000 2.133502 8.607911 10.086887 9.056136 11.333192 7.789924 9.430468 10.101646 11.602840 12.423359 10.729941 6.565815 5.219273 11.296357 12.414377 5.131974 4.227875 2.777269 4.097591 2.881916 8.122482 1.106919 8.860907 9.286660 12.619137 13.368985 11.144958 6.757156 11.475298 13.355121 6.120800 4.749281 4.519602 2.393952 1.804916 1.811123 0.000000 C20H15NO 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 0 270.22009999999983 AuxInfo=1/0/N:22,15,14,11,10,9,8,7,16,17,19,20,12,21,13,5,6,18,3,4,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:37ON1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s3;s5;s5;s7s9;s6;s12;s8;s10s14;s13;s13;s1;s16s18;s17s18;s2s6;s1;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7520511 0.1125503 0.1049964 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= 13203 NPrTT= 68403 LenC2= 10871 LenP2D= 34761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.26D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 237 237 237 237 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -899.618893023624 -899.681668483475 -0.062775459851 -899.726009461617 -0.044340978142 -899.528202342149 0.197807119468 -899.853050598731 -0.324848256582 -899.865678510048 -0.012627911316 -899.867195208123 -0.001516698076 -899.867454308402 -0.000259100279 -899.867466662601 -0.000012354198 -899.867462011412 0.000004651189 -899.867456450886 0.000005560526 -899.867462700302 -0.000006249415 -899.867462703531 -0.000000003229 -899.867462834937 -0.000000131406 -899.867462845506 -0.000000010569 -899.867462846041 -0.000000000534 -899.867462846085 -0.000000000045 -899.867462846101 -0.000000000015 -899.867462846 18 8.951869667204e+02 -5.103891474542e+03 1.802631458984e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 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= 31375 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128650. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 1.48D+03 3.16D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 3.28D+02 4.55D+00. 111 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 1.82D+00 1.11D-01. 111 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.84D-03 5.08D-03. 87 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 3.12D-07 4.60D-05. 18 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 2.36D-11 6.90D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 3.58D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 552 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 439.782 10.370 226.382 -3.589 -0.697 132.667 803.435 30.668 525.304 -19.164 -17.617 252.898 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3201S 2018-04-20T15:33:39.000+02:00 -18.80874 -14.01104 -9.98109 -9.96294 -9.94836 -9.94657 -9.93344 -9.92985 -9.92853 -9.92448 -9.92332 -9.92134 -9.92108 -9.91666 -9.91458 -9.91310 -9.91221 -9.91158 -9.90936 -9.90886 -9.90828 -9.90607 -0.98458 -0.83490 -0.80245 -0.79348 -0.76129 -0.74169 -0.71297 -0.69519 -0.68480 -0.67570 -0.65847 -0.64319 -0.59511 -0.57012 -0.56473 -0.55895 -0.53755 -0.53667 -0.49597 -0.47756 -0.46308 -0.45876 -0.44677 -0.44196 -0.42596 -0.41573 -0.40971 -0.40023 -0.39120 -0.38963 -0.38119 -0.37555 -0.37387 -0.35988 -0.35573 -0.35303 -0.34286 -0.33470 -0.33137 -0.32683 -0.30540 -0.30204 -0.30113 -0.29680 -0.29390 -0.29158 -0.27993 -0.26333 -0.24663 -0.24074 -0.22633 -0.20625 -0.18963 -0.09912 -0.07182 -0.05055 -0.04598 -0.02079 -0.01381 -0.00267 0.03154 0.04212 0.06662 0.07931 0.08316 0.09340 0.10019 0.10563 0.11131 0.11680 0.12264 0.12964 0.13305 0.13452 0.14069 0.14694 0.15057 0.15754 0.15858 0.16420 0.17622 0.18584 0.19288 0.19901 0.20935 0.21503 0.21822 0.22008 0.22728 0.22820 0.23093 0.24177 0.24909 0.25144 0.25768 0.26882 0.27709 0.28150 0.28225 0.28656 0.29822 0.30488 0.31076 0.31417 0.31999 0.32667 0.32949 0.33402 0.33889 0.34955 0.35276 0.35536 0.36080 0.36382 0.36747 0.36945 0.37652 0.37820 0.38436 0.38620 0.39536 0.39750 0.40125 0.40190 0.40693 0.41119 0.41543 0.41708 0.42264 0.42748 0.42982 0.44405 0.44863 0.45130 0.46887 0.47245 0.48808 0.49187 0.50572 0.50928 0.52413 0.53896 0.55012 0.55922 0.56761 0.57307 0.58253 0.59627 0.60429 0.60668 0.61494 0.62357 0.62997 0.64636 0.64988 0.65988 0.67570 0.69423 0.71067 0.72741 0.73087 0.74782 0.76133 0.77017 0.77931 0.79166 0.82725 0.84983 0.86025 0.87799 0.89305 0.91261 0.92659 0.94356 0.95808 0.97316 0.97691 0.98974 0.99246 1.00484 1.01917 1.03392 1.03496 1.05983 1.06793 1.07742 1.08984 1.09654 1.12171 1.14528 1.16306 1.16952 1.19760 1.21508 1.22339 1.23472 1.26207 1.29348 1.32420 1.33594 1.38018 1.40562 1.45665 1.47514 1.48509 1.77089 22.25004 22.38497 22.47271 22.49845 22.50079 22.55095 22.56229 22.57027 22.58970 22.60966 22.62704 22.65998 22.67300 22.69642 22.71809 22.72938 22.75303 22.76653 22.77343 22.79200 31.50547 41.54197 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 O N C 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 -0.254764 -0.030944 0.176386 0.261086 0.386758 0.201245 -0.416408 -0.372772 -0.450971 -0.431022 -0.248273 -0.400556 0.480552 -0.257620 -0.243935 -0.314941 -0.419245 0.322320 -0.379090 -0.378484 -0.296874 -0.536076 0.252583 0.252054 0.240368 0.237314 0.229545 0.239736 0.231022 0.229748 0.260133 0.228699 0.257448 0.244392 0.250567 0.224845 0.225174 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 O N C C C C C C C C C C C C C C C C C C C C -0.254764 -0.030944 0.176386 0.261086 0.386758 0.201245 -0.163825 -0.120718 -0.210603 -0.193708 -0.018728 -0.160820 0.480552 -0.026599 -0.014187 -0.054808 -0.190547 0.322320 -0.121642 -0.134091 -0.296874 0.164510 0.00000 9.61709882e-01 1.67898546e+00 -1.31954486e+00 4.39782263e+02 1.03701100e+01 2.26382422e+02 -3.58918067e+00 -6.96863485e-01 1.32666997e+02 -5.2185 -2.1798 0.0005 0.0006 0.0006 5.5595 22.2012 37.8646 47.7085 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0673 37.8465 47.6914 51.3031 95.0583 114.2818 131.1357 144.8506 164.0940 177.8917 194.0879 216.9556 250.0826 263.5027 314.4639 342.3035 380.2493 414.9182 416.7053 423.7817 433.9143 455.9920 473.1231 506.1863 513.6947 533.6734 538.1915 574.3327 623.8332 636.1538 652.6975 668.6992 721.0761 737.7755 747.1689 750.6779 784.7734 791.3183 800.3161 809.2667 814.2453 844.4599 853.6784 880.5290 913.4207 922.9867 953.5411 955.7360 964.4608 980.9952 983.0805 984.0302 995.1717 999.1787 1027.2330 1060.6245 1101.1187 1110.8475 1124.6029 1152.5749 1158.6605 1176.9374 1184.1439 1188.0542 1226.8961 1235.8180 1248.0911 1260.9359 1285.3015 1314.4459 1343.3849 1366.6755 1392.8294 1403.8910 1413.7893 1434.9643 1435.6989 1439.8724 1453.0254 1468.6358 1471.2113 1499.9530 1516.3281 1561.9192 1579.5270 1591.3925 1592.9493 1619.1852 1630.2712 2142.0318 2965.8693 3056.8865 3099.1695 3121.5597 3122.5571 3124.2953 3132.0786 3136.5824 3137.3655 3154.7146 3159.2209 3162.9413 3164.2866 3170.3477 3189.5713 5.2755 4.0544 5.0602 5.4377 4.5481 5.2502 5.3061 6.4629 5.9067 4.2151 3.3251 1.9151 2.2215 2.8352 5.8637 5.5108 4.1447 5.2690 3.1749 4.1452 4.4194 5.0171 3.3436 5.4923 3.9624 5.6256 3.1676 3.8790 6.8287 4.6351 6.3917 4.4980 4.4358 3.4573 1.5186 4.8228 3.0607 2.5859 5.6939 1.3506 1.5975 1.5055 4.1110 1.7730 1.4248 1.4066 1.8582 2.7406 1.4257 1.3654 7.7327 1.3912 1.3489 2.6304 2.7110 2.4391 2.3213 1.2594 1.4311 1.3886 1.3225 1.1083 1.3024 1.2839 2.0480 1.8127 2.9982 1.9283 2.0660 1.4200 2.3915 2.7503 2.3696 2.5474 6.3844 2.5411 1.3991 2.4794 2.4429 1.0514 1.0764 2.4139 3.7416 6.9132 6.7753 6.7474 5.5053 6.1982 6.4682 12.6267 1.0327 1.1043 1.0878 1.0869 1.0892 1.0861 1.0999 1.0914 1.0895 1.0949 1.0991 1.0901 1.0934 1.0986 1.0952 0.0015 0.0034 0.0068 0.0084 0.0242 0.0404 0.0538 0.0799 0.0937 0.0786 0.0738 0.0531 0.0819 0.1160 0.3416 0.3804 0.3531 0.5344 0.3248 0.4386 0.4903 0.6146 0.4410 0.8291 0.6161 0.9440 0.5406 0.7539 1.5658 1.1052 1.6043 1.1850 1.3589 1.1087 0.4995 1.6012 1.1106 0.9540 2.1487 0.5211 0.6240 0.6325 1.7652 0.8099 0.7004 0.7060 0.9954 1.4749 0.7814 0.7742 4.4031 0.7937 0.7871 1.5473 1.6855 1.6166 1.6582 0.9156 1.0664 1.0869 1.0461 0.9045 1.0760 1.0678 1.8163 1.6311 2.7518 1.8064 2.0109 1.4456 2.5429 3.0267 2.7084 2.9581 7.5186 3.0828 1.6991 3.0286 3.0388 1.3362 1.3726 3.1998 5.0687 9.9367 9.9594 10.0679 8.2307 9.5744 10.1287 34.1345 5.3522 6.0798 6.1561 6.2402 6.2571 6.2463 6.3571 6.3261 6.3186 6.4202 6.4634 6.4256 6.4501 6.5059 6.5647 1.2640 0.0942 0.6587 0.1341 3.8941 2.1752 3.0404 3.7900 0.4954 2.7994 2.3868 1.3068 1.8738 2.1775 1.7591 0.7356 0.6190 7.1422 1.0886 5.9934 3.7173 4.3349 0.8108 5.0612 17.3731 26.1382 14.3329 9.8816 3.0719 2.6755 1.7652 5.1068 0.9948 1.2095 3.8440 0.9685 28.9184 47.9119 7.5466 11.1779 62.0082 49.7781 1.4108 5.4776 6.4619 7.9570 3.7175 5.1798 2.1437 0.8302 64.6292 4.0636 0.4530 11.5013 8.3955 3.9092 4.2980 0.1834 9.6562 0.2563 3.6528 9.9482 221.4049 1.0998 2.3825 3.9862 253.9951 47.5796 3.6225 0.8999 17.4062 5.7376 19.2949 1.2428 0.3804 47.2210 1.6151 9.1055 1.2240 16.7447 57.4406 147.3855 10.0920 44.4585 21.2201 65.0746 6.3507 205.1177 0.1124 57.7929 92.5177 43.4298 15.4274 2.1621 15.1455 0.8657 21.7740 8.3512 20.1153 39.6031 30.3542 3.3196 17.8353 15.6086 4.9881 8 7 6 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 0.04 0.06 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