Gaussian 09 GINC-KIMIK2156 CBGUSER 000010829 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.1776999999998 0 1 AuxInfo=1/0/N:22,21,24,15,14,20,19,10,9,16,11,17,13,12,8,23,18,4,3,6,7,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:40OOOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s1;s10;s3s8;s10s11;s9;s2s15;s4s12;s1s5s8;s11s17;s13s16;s9;s10;s6s7s12;s2;s14;s15;s19;s20;s21;s21;s21;s22;s22;s22;s3;s4;s24;s24;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29042.inp" -scrdir="/scratch/" chk=000010829.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000010829 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 16 16 16 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 4 5 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 16 17 19 20 21 21 21 22 22 22 24 24 24 11 18 16 24 13 35 17 36 18 23 40 23 9 13 18 15 21 12 14 22 14 19 17 23 20 25 16 26 20 19 27 28 29 30 31 32 33 34 37 38 39 1.3612 1.397 1.361 1.4268 1.363 0.9706 1.363 0.9707 1.2219 1.3595 0.981 1.2326 1.3818 1.3821 1.4852 1.3948 1.494 1.3948 1.3947 1.494 1.3949 1.3949 1.395 1.4591 1.395 1.0873 1.3949 1.0873 1.3949 1.3949 1.0872 1.0851 1.0949 1.095 1.0955 1.0949 1.095 1.0956 1.0949 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 16 13 17 23 9 9 13 8 8 15 12 12 14 1 1 14 10 10 17 3 3 8 10 10 11 9 9 16 2 2 15 4 4 12 1 1 5 11 11 17 13 13 16 9 9 9 29 29 30 10 10 10 32 32 33 6 6 7 2 2 2 37 37 38 1 2 3 4 6 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 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 18 24 35 36 40 13 18 18 15 21 21 14 22 22 14 19 19 17 23 23 8 20 20 11 25 25 16 26 26 15 20 20 12 19 19 5 8 8 17 27 27 16 28 28 29 30 31 30 31 31 32 33 34 33 34 34 7 12 12 37 38 39 38 39 39 114.3374 117.0709 110.554 110.6389 111.8549 121.8868 119.3315 118.7816 119.0642 122.1181 118.8177 120.0018 121.1799 118.8183 120.0034 119.9907 120.0059 120.0047 120.2713 119.7239 121.9183 119.0326 119.0491 120.0002 120.6153 119.3845 119.9988 120.6492 119.3519 120.0029 119.9941 120.003 120.9707 119.0355 119.9938 125.5957 111.2089 123.1938 119.9935 119.986 120.0204 119.9979 116.5628 123.4393 110.4791 110.5555 111.8704 109.3281 107.3002 107.183 110.5295 110.5487 111.8471 109.3565 107.2669 107.166 122.4624 112.2929 125.2447 107.1505 111.5679 111.5646 106.9438 106.9506 112.3031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 11 11 24 24 16 16 16 35 35 36 36 40 40 13 13 18 18 9 9 18 18 9 9 13 13 8 8 21 21 8 8 8 15 15 15 14 14 22 22 12 12 22 22 12 12 12 14 14 14 1 1 19 19 1 1 14 14 10 10 23 23 10 10 17 17 3 3 8 8 9 9 26 26 2 2 15 15 4 4 12 12 1 1 1 1 2 2 2 2 2 3 3 4 4 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 11 11 18 18 16 16 24 24 24 13 13 17 17 23 23 9 9 9 9 13 13 13 13 18 18 18 18 15 15 15 15 21 21 21 21 21 21 12 12 12 12 14 14 14 14 22 22 22 22 22 22 14 14 14 14 19 19 19 19 17 17 17 17 23 23 23 23 20 20 20 20 16 16 16 16 20 20 20 20 19 19 19 19 14 19 5 8 15 20 37 38 39 8 20 12 19 7 12 15 21 15 21 3 20 3 20 1 5 1 5 16 26 16 26 29 30 31 29 30 31 17 23 17 23 11 25 11 25 32 33 34 32 33 34 10 25 10 25 17 27 17 27 4 19 4 19 6 7 6 7 16 28 16 28 2 20 2 20 13 28 13 28 11 27 11 27 89.9982 -89.9877 0.4565 179.9967 179.9993 0.0111 179.9876 63.2476 -63.2659 0.3613 -179.6677 0.0891 -179.9596 0.0116 -179.9375 0.0046 -179.9885 -179.9555 0.0514 179.968 -0.0029 -0.0716 179.9574 90.4515 -89.9953 -89.5098 90.0433 -0.0058 179.9925 179.9875 -0.0142 -62.0184 59.1381 178.5116 117.9885 -120.855 -1.4815 -0.014 -179.9466 -179.999 0.0685 0.0037 179.9739 179.989 -0.0408 -61.7006 59.5205 178.8528 118.3142 -120.4646 -1.1324 -179.9851 0.0444 0.0008 -179.9698 179.991 -0.0233 0.0051 179.9909 179.9707 0.0199 -0.0964 179.9528 89.9389 -90.0084 -89.9938 90.0588 -179.9693 0.016 0.0025 179.9878 -179.9827 0.0055 0.0189 -179.9928 179.9844 0.0002 -0.0038 -179.9881 -179.9672 0.0471 -0.0154 179.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 12412 LenP2D= 38931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.89D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00336 0.00840 0.00920 0.01165 0.01338 0.01651 0.01684 0.01826 0.01848 0.01952 0.02067 0.02110 0.02139 0.02155 0.02157 0.02157 0.02160 0.02162 0.02167 0.02170 0.02194 0.02195 0.02212 0.02227 0.02235 0.02288 0.04710 0.05068 0.06924 0.07182 0.07239 0.07261 0.08616 0.08939 0.09671 0.10734 0.14641 0.15271 0.15888 0.15908 0.15973 0.15987 0.15995 0.16000 0.16003 0.16017 0.16019 0.16035 0.16090 0.16101 0.16323 0.18996 0.19832 0.22901 0.23108 0.23582 0.23626 0.24020 0.24340 0.24558 0.24833 0.24919 0.24992 0.25075 0.25340 0.26253 0.27019 0.30185 0.31340 0.32626 0.33079 0.33598 0.33742 0.34061 0.34155 0.34188 0.34203 0.34224 0.34233 0.34283 0.34669 0.35113 0.35141 0.35258 0.36237 0.37173 0.39049 0.41171 0.41738 0.42656 0.43688 0.44413 0.44800 0.45639 0.46137 0.46392 0.46550 0.46573 0.47765 0.48584 0.49826 0.50603 0.51427 0.52248 0.52517 0.55224 0.56551 0.60753 0.86511 0.88445 1.04951 1.09819 1.32109 RFO step: Lambda=-1.83902090D-07. 1 2 0.00123955 0.00000079 0.00000037 0.00000005 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 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 2.69188 2.65276 2.63070 2.77716 2.60065 1.94200 2.59779 1.94055 2.41958 2.62456 1.88313 2.42677 2.73767 2.74472 2.76078 2.64794 2.87095 2.72497 2.66101 2.86926 2.67817 2.64309 2.74164 2.76640 2.66857 2.06019 2.69125 2.06630 2.65631 2.66841 2.06251 2.06294 2.08544 2.08506 2.08367 2.08527 2.08551 2.08291 2.07726 2.09042 2.09041 2.14530 2.05678 1.88520 1.88770 1.88026 2.06497 2.19947 2.01875 2.07501 2.16110 2.04706 2.08053 2.15364 2.04902 2.14991 1.99883 2.13091 2.07697 2.18560 2.02061 2.13770 2.02451 2.12097 2.09860 2.08844 2.09592 2.12371 2.10278 2.05670 2.00488 2.17080 2.10750 2.14346 2.03437 2.10535 2.10262 2.01509 2.16516 2.07397 2.12212 2.08709 2.07417 2.05304 2.15598 1.94804 1.95176 1.91897 1.85292 1.89434 1.89547 1.95037 1.94665 1.92088 1.84970 1.89885 1.89504 2.06264 2.05930 2.16125 1.83290 1.93700 1.93715 1.91930 1.91913 1.91691 0.67472 -2.55554 0.11431 -3.05300 -3.13979 0.00427 3.13839 1.06516 -1.07169 -0.00508 3.13734 -0.00204 3.13916 0.00194 -3.13964 0.00530 -3.13110 -3.13499 0.01180 3.13334 -0.00913 -0.00942 3.13130 0.05951 -3.10884 -3.08081 0.03403 0.00226 -3.13917 3.13900 -0.00243 -1.07890 0.99401 3.10108 2.06781 -2.14247 -0.03539 -0.00172 3.14064 3.13986 -0.00096 -0.00484 -3.12310 3.13676 0.01850 -1.02551 1.04147 -3.13725 2.11608 -2.10014 0.00433 3.05650 -0.10853 0.01015 3.12830 -3.06232 0.07882 -0.00832 3.13282 -3.13856 0.00345 0.00233 -3.13884 -0.00320 3.13841 3.13915 -0.00243 -3.13729 0.00270 0.00512 -3.13807 3.13748 -0.00648 -0.00427 3.13495 -3.14152 0.00177 0.00268 -3.13721 -3.13973 0.00231 0.00147 -3.13968 0.00003 0.00004 -0.00004 -0.00005 -0.00002 -0.00014 -0.00002 0.00013 -0.00014 -0.00003 0.00001 0.00008 0.00003 -0.00005 0.00007 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00012 -0.00001 0.00000 -0.00003 0.00006 -0.00003 0.00000 0.00005 -0.00004 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 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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-0.00005 0.00000 -0.00014 0.00013 -0.00003 0.00003 0.00000 -0.00003 0.00012 -0.00009 0.00003 0.00001 -0.00002 -0.00004 0.00003 0.00000 -0.00025 0.00025 0.00002 0.00001 -0.00030 0.00027 -0.00004 0.00007 -0.00003 0.00012 0.00005 0.00006 -0.00002 -0.00004 -0.00016 -0.00036 -0.00012 -0.00032 -0.00070 -0.00006 -0.00002 0.00006 -0.00001 0.00012 -0.00048 -0.00029 -0.00011 -0.00006 -0.00007 0.00009 0.00024 0.00045 0.00013 0.00034 -0.00015 -0.00035 -0.00006 -0.00025 0.00079 0.00039 0.00068 0.00028 0.00004 0.00016 -0.00016 -0.00003 -0.00077 -0.00080 -0.00082 -0.00057 -0.00060 -0.00061 -0.00001 0.00020 0.00012 0.00034 0.00007 0.00013 -0.00006 0.00000 -0.00218 -0.00216 -0.00165 -0.00204 -0.00203 -0.00152 0.00017 0.00011 -0.00008 -0.00014 -0.00020 -0.00016 0.00004 0.00007 0.00002 -0.00003 -0.00018 -0.00023 0.00018 0.00035 0.00039 0.00056 -0.00001 -0.00004 0.00017 0.00015 -0.00018 -0.00023 -0.00031 -0.00035 0.00007 0.00009 0.00012 0.00014 -0.00002 -0.00006 0.00002 -0.00001 2.69198 2.65278 2.63059 2.77700 2.60065 1.94180 2.59775 1.94078 2.41941 2.62452 1.88316 2.42684 2.73768 2.74456 2.76096 2.64792 2.87089 2.72498 2.66097 2.86920 2.67819 2.64304 2.74161 2.76642 2.66857 2.06017 2.69127 2.06630 2.65632 2.66848 2.06249 2.06291 2.08543 2.08507 2.08366 2.08541 2.08538 2.08291 2.07723 2.09045 2.09044 2.14539 2.05688 1.88471 1.88762 1.88028 2.06495 2.19952 2.01872 2.07500 2.16119 2.04698 2.08048 2.15361 2.04909 2.14994 1.99876 2.13097 2.07705 2.18555 2.02059 2.13769 2.02445 2.12104 2.09859 2.08850 2.09586 2.12374 2.10281 2.05664 2.00497 2.17076 2.10745 2.14348 2.03441 2.10530 2.10262 2.01495 2.16530 2.07394 2.12215 2.08709 2.07414 2.05316 2.15589 1.94806 1.95177 1.91895 1.85288 1.89437 1.89546 1.95012 1.94690 1.92089 1.84972 1.89856 1.89531 2.06260 2.05936 2.16122 1.83303 1.93705 1.93721 1.91928 1.91910 1.91675 0.67436 -2.55566 0.11398 -3.05370 -3.13986 0.00426 3.13845 1.06515 -1.07157 -0.00556 3.13705 -0.00214 3.13910 0.00187 -3.13955 0.00555 -3.13065 -3.13486 0.01214 3.13319 -0.00948 -0.00948 3.13105 0.06030 -3.10844 -3.08013 0.03431 0.00230 -3.13900 3.13884 -0.00246 -1.07967 0.99320 3.10026 2.06724 -2.14307 -0.03601 -0.00174 3.14084 3.13998 -0.00062 -0.00477 -3.12297 3.13670 0.01850 -1.02769 1.03930 -3.13890 2.11403 -2.10216 0.00282 3.05667 -0.10842 0.01006 3.12816 -3.06252 0.07866 -0.00828 3.13289 -3.13854 0.00342 0.00216 -3.13907 -0.00302 3.13876 3.13954 -0.00188 -3.13730 0.00267 0.00529 -3.13792 3.13730 -0.00671 -0.00458 3.13460 -3.14145 0.00186 0.00280 -3.13707 -3.13976 0.00225 0.00149 -3.13969 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000025 0.004749 0.001240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.131165e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 16 17 19 20 21 21 21 22 22 22 24 24 24 11 18 16 24 13 35 17 36 18 23 40 23 9 13 18 15 21 12 14 22 14 19 17 23 20 25 16 26 20 19 27 28 29 30 31 32 33 34 37 38 39 1.4245 1.4038 1.3921 1.4696 1.3762 1.0277 1.3747 1.0269 1.2804 1.3889 0.9965 1.2842 1.4487 1.4524 1.4609 1.4012 1.5192 1.442 1.4081 1.5183 1.4172 1.3987 1.4508 1.4639 1.4121 1.0902 1.4242 1.0934 1.4057 1.4121 1.0914 1.0917 1.1036 1.1034 1.1026 1.1035 1.1036 1.1022 1.0992 1.1062 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 11 16 13 17 23 9 9 13 8 8 15 12 12 14 1 1 14 10 10 17 3 3 8 10 10 11 9 9 16 2 2 15 4 4 12 1 1 5 11 11 17 13 13 16 9 9 9 29 29 30 10 10 10 32 32 33 6 6 7 2 2 2 37 37 38 1 2 3 4 6 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 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 18 24 35 36 40 13 18 18 15 21 21 14 22 22 14 19 19 17 23 23 8 20 20 11 25 25 16 26 26 15 20 20 12 19 19 5 8 8 17 27 27 16 28 28 29 30 31 30 31 31 32 33 34 33 34 34 7 12 12 37 38 39 38 39 39 122.9167 117.8451 108.0142 108.1573 107.7307 118.3142 126.0201 115.6656 118.8894 123.8218 117.2881 119.2054 123.3944 117.4002 123.1806 114.5247 122.0922 119.0018 125.2259 115.7723 122.4814 115.996 121.5226 120.2408 119.6585 120.0872 121.6794 120.4805 117.8401 114.871 124.3777 120.7511 122.8113 116.561 120.6276 120.4712 115.4562 124.0547 118.8298 121.5887 119.5814 118.8409 117.6304 123.5285 111.6142 111.8274 109.949 106.1645 108.5375 108.6022 111.7482 111.5349 110.0581 105.9802 108.7963 108.5778 118.1807 117.989 123.8304 105.0177 110.9818 110.9906 109.9676 109.9582 109.8309 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 11 11 24 24 16 16 16 35 35 36 36 40 40 13 13 18 18 9 9 18 18 9 9 13 13 8 8 21 21 8 8 8 15 15 15 14 14 22 22 12 12 22 22 12 12 12 14 14 14 1 1 19 19 1 1 14 14 10 10 23 23 10 10 17 17 3 3 8 8 9 9 26 26 2 2 15 15 4 4 12 1 1 1 1 2 2 2 2 2 3 3 4 4 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 11 11 18 18 16 16 24 24 24 13 13 17 17 23 23 9 9 9 9 13 13 13 13 18 18 18 18 15 15 15 15 21 21 21 21 21 21 12 12 12 12 14 14 14 14 22 22 22 22 22 22 14 14 14 14 19 19 19 19 17 17 17 17 23 23 23 23 20 20 20 20 16 16 16 16 20 20 20 20 19 19 19 14 19 5 8 15 20 37 38 39 8 20 12 19 7 12 15 21 15 21 3 20 3 20 1 5 1 5 16 26 16 26 29 30 31 29 30 31 17 23 17 23 11 25 11 25 32 33 34 32 33 34 10 25 10 25 17 27 17 27 4 19 4 19 6 7 6 7 16 28 16 28 2 20 2 20 13 28 13 28 11 27 11 38.6584 -146.4219 6.5493 -174.9241 -179.8969 0.2447 179.8162 61.029 -61.4032 -0.2911 179.7564 -0.1166 179.8604 0.1113 -179.888 0.3039 -179.3986 -179.6216 0.6759 179.5271 -0.5229 -0.5398 179.4102 3.4096 -178.1232 -176.5176 1.9496 0.1296 -179.8609 179.8515 -0.139 -61.8162 56.9523 177.6789 118.4769 -122.7546 -2.0279 -0.0988 179.9456 179.9007 -0.0549 -0.2776 -178.9405 179.723 1.0601 -58.7572 59.6717 -179.7513 121.2423 -120.3289 0.2481 175.1248 -6.2181 0.5814 179.2386 -175.4579 4.5159 -0.4765 179.4972 -179.826 0.1979 0.1337 -179.8424 -0.1833 179.8174 179.8598 -0.1394 -179.7534 0.1549 0.2936 -179.7981 179.7645 -0.3715 -0.2447 179.6193 -179.9959 0.1015 0.1535 -179.749 -179.8935 0.1323 0.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.1776999999998 AuxInfo=1/0/N:22,21,24,15,14,20,19,10,9,16,11,17,13,12,8,23,18,4,3,6,7,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:40OOOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s1;s10;s3s8;s10s11;s9;s2s15;s4s12;s1s5s8;s11s17;s13s16;s9;s10;s6s7s12;s2;s14;s15;s19;s20;s21;s21;s21;s22;s22;s22;s3;s4;s24;s24;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.251760 0.000000 3.370882 4.763446 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2.606693 7.546227 2.501225 8.995378 9.552784 3.914213 5.413066 4.386227 8.912556 7.494567 0.000000 5.702152 12.178956 9.041648 2.836913 6.524181 1.388858 1.284190 8.029465 8.577692 2.580230 4.285482 1.463914 9.100638 3.836939 9.977789 10.828552 2.468767 6.660859 3.780946 10.444330 7.943605 3.122902 0.000000 7.538696 1.469607 5.077476 12.090350 7.104629 13.888199 13.953926 5.162281 4.915282 10.949113 8.921471 11.727391 4.286660 9.541498 3.726251 2.451298 11.184676 6.566236 9.808635 2.875613 6.216357 11.717779 13.190885 0.000000 2.757021 8.250030 4.705017 5.295638 2.432014 5.031114 5.862225 4.156217 5.121285 2.165805 2.178579 3.448948 4.899246 1.090203 6.397958 6.883977 3.922695 2.840332 3.443297 6.249295 5.212635 2.676594 4.736575 9.044538 0.000000 5.010353 2.537619 5.281536 9.029006 5.868243 11.454898 11.110683 3.455510 2.171039 8.677805 6.395090 9.129407 3.907652 7.354695 1.093436 2.162930 8.328763 4.751479 6.947682 3.430927 2.683563 9.754325 10.546215 4.005257 7.225182 0.000000 2.589148 8.389268 6.584412 2.580837 4.537745 5.876196 4.864461 4.749733 4.806194 3.961128 2.178701 3.473532 6.075319 3.457588 6.108149 7.161439 2.169510 3.871538 1.091431 7.157679 3.954282 5.477499 4.638042 9.569526 4.349168 6.506089 0.000000 5.848972 2.804882 2.536020 10.480882 4.826524 11.811977 12.097528 3.468993 3.969736 8.890036 7.095856 9.791865 2.148432 7.510789 3.470422 2.205169 9.438714 4.614530 8.147562 1.091662 5.487022 9.533961 11.233642 2.611595 6.912695 4.356569 8.120491 0.000000 2.503111 5.544713 5.374009 5.627725 4.416779 8.503649 7.836061 2.966344 2.181996 5.990467 3.589826 6.083665 4.316502 4.876201 3.227565 4.485836 5.065471 3.182725 3.706736 4.932971 1.103568 7.331152 7.428622 6.865527 5.209034 3.438295 3.105995 6.004217 0.000000 2.496829 5.579252 5.339591 6.018135 4.349337 8.217771 7.888320 2.939050 2.184496 5.619657 3.519023 5.957658 4.295942 4.473432 3.254955 4.507105 5.236820 3.132247 3.997693 4.933876 1.103366 6.774850 7.313363 6.895894 4.617191 3.481859 3.791063 6.003975 1.764441 0.000000 3.828547 4.731970 5.923319 7.125237 5.504228 9.825361 9.256638 3.509331 2.160313 7.271411 4.998738 7.483099 4.648833 6.109810 2.546749 3.970758 6.561266 4.227579 5.261752 4.838832 1.102629 8.493327 8.818116 6.174085 6.261333 2.260352 4.736320 5.912524 1.790915 1.791477 0.000000 5.680682 11.589040 8.102045 5.337309 5.822441 2.500139 4.340375 7.537695 8.297967 2.182807 4.487101 2.936517 8.357563 3.251843 9.616507 10.247126 4.294943 6.213117 4.921910 9.688105 7.993596 1.103478 3.114015 12.437003 3.464278 10.307959 5.995143 10.342735 7.875936 7.171114 8.928342 0.000000 5.701378 11.642929 7.679291 5.341450 5.389449 2.509593 4.350179 7.472398 8.435087 2.180248 4.477900 2.939018 8.144410 3.244286 9.764449 10.262266 4.295944 6.048356 4.918153 9.538408 8.312956 1.103607 3.122152 12.385897 3.445382 10.562863 5.992270 10.102659 8.061229 7.670529 9.340236 1.762427 0.000000 4.918451 10.391613 6.551788 5.921779 4.440824 3.841681 5.480464 6.381080 7.355540 2.160616 3.970145 3.500114 6.981635 2.553468 8.611653 9.044080 4.651945 5.073474 4.838150 8.320893 7.365389 1.102230 4.198543 11.101808 2.255185 9.426065 5.904534 8.868670 7.334962 6.652514 8.377410 1.793422 1.791074 0.000000 3.630644 5.659286 1.027660 7.841562 1.595881 8.525687 9.047679 2.486409 3.921456 5.706808 4.390036 6.716344 1.955697 4.446631 4.644479 4.379559 6.651691 2.262172 5.601183 3.224408 5.035486 6.237754 8.083148 6.032626 3.799541 5.728559 5.939687 3.541610 5.196109 5.147335 5.985609 7.162659 6.671921 5.610908 0.000000 5.586451 11.886257 9.405329 1.026894 6.974706 3.620301 1.606919 7.980052 8.240409 3.922449 4.373657 2.492791 9.210785 4.661198 9.594275 10.609109 1.955534 6.783529 3.228459 10.447093 7.357909 5.024490 2.275865 13.024020 5.738681 10.002581 3.583794 11.338267 6.622322 6.906544 8.087787 5.148465 5.154938 5.980716 8.545518 0.000000 8.463377 2.050669 6.175748 12.947951 8.162483 14.873301 14.876738 6.133490 5.722259 11.939313 9.865190 12.682155 5.349688 10.531523 4.423555 3.322419 12.089141 7.564486 10.699528 3.945429 6.904502 12.734306 14.145657 1.099236 10.059179 4.458744 10.400777 3.705572 7.571944 7.610803 6.708373 13.426371 13.426668 12.128971 7.125746 13.899485 0.000000 7.587704 2.132522 4.838464 12.062055 6.976571 13.891326 13.933007 5.213066 5.147456 10.973011 8.942660 11.729579 4.210341 9.577489 4.093015 2.771329 11.174061 6.546574 9.805149 2.861152 6.509257 11.754446 13.184494 1.106202 9.100014 4.502378 9.554537 2.403807 7.012121 7.260195 6.571801 12.546565 12.340788 11.156143 5.813198 12.994630 1.806236 0.000000 7.617599 2.132627 4.838984 12.291335 6.978035 13.765947 14.009295 5.219966 5.152897 10.818424 8.952475 11.709104 4.213737 9.419139 4.095856 2.774085 11.294965 6.556807 9.957641 2.863234 6.513025 11.460047 13.166458 1.106197 8.813481 4.502637 9.834805 2.402018 7.245439 7.046604 6.563033 12.156866 12.139230 10.762154 5.813675 13.186018 1.806128 1.810418 0.000000 7.473057 13.899014 10.488874 4.638365 8.007429 0.996507 2.306057 9.715359 10.350801 3.930149 6.053514 3.269140 10.691000 5.328442 11.747011 12.535581 4.409009 8.311366 5.699498 12.062618 9.773497 3.710505 1.940343 14.853084 6.026893 12.348477 6.578023 12.788134 9.320383 9.077790 10.653468 3.351108 3.361205 4.776034 9.495160 3.858581 15.832799 14.849192 14.746939 0.000000 0.7172474 0.0854032 0.0786034 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= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 12211 LenP2D= 38142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.45D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 254 254 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1181.97323347242 -1181.89082182069 0.082411651734 -1182.24502619280 -0.354204372111 -1182.13849432502 0.106531867776 -1182.43584843736 -0.297354112342 -1182.48578161214 -0.049933174776 -1182.48674760524 -0.000965993101 -1182.48716025639 -0.000412651148 -1182.48723205570 -0.000071799314 -1182.48724146166 -0.000009405953 -1182.48697212386 0.000269337799 -1182.48697187140 0.000000252459 -1182.48697272042 -0.000000849020 -1182.48697296680 -0.000000246377 -1182.48697305777 -0.000000090973 -1182.48697306214 -0.000000004374 -1182.48697306238 -0.000000000241 -1182.48697306239 -0.000000000002 -1182.48697306 18 1.178978547356e+03 -6.752681152458e+03 2.398081423040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699681306. IVT= 245478 IEndB= 245478 NGot= 2818572288 MDV= 2129064055 LenX= 2129064055 LenY= 2128989630 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.96362175e-01 -4.30555471e-01 9.68515894e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 8 8 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 1 0.032524489 0.001086851 0.009039735 0.019656392 -0.025323948 0.004306393 0.005671470 0.027337710 0.000819725 0.007532661 0.026440901 0.000678984 -0.026809007 0.000529771 -0.031070072 -0.002174169 0.002224107 0.029892971 -0.018610200 0.000994147 -0.029502085 -0.029953835 -0.000264449 0.002683868 0.018639598 -0.020996381 0.003403923 0.005515859 -0.014811094 0.001179338 -0.052570730 0.003717534 0.000004957 0.008866446 -0.003962702 0.004693841 0.019048922 -0.009170486 0.003690257 0.008528806 -0.005063515 0.002094353 0.008018721 -0.013058397 0.001344905 -0.010190495 0.014667683 -0.002192391 0.009594283 -0.008992341 0.001640618 0.038534851 -0.002700208 0.010662631 0.011675478 0.011199324 0.001386113 -0.005607366 0.020924518 -0.002136430 -0.002712033 -0.006230288 -0.000976731 -0.002336373 -0.006845401 -0.000460830 0.003949839 -0.003549005 -0.003604179 0.019785399 0.006686830 0.003506910 0.001665003 -0.004523114 0.000118892 0.002417838 -0.003535273 0.000406747 0.000823387 0.005362182 0.000433334 0.002923398 0.003011026 0.000382211 -0.007643724 -0.001702038 0.003268677 -0.006199353 -0.001645446 -0.004878728 0.003438923 -0.002335679 0.000886986 -0.007379425 -0.001540068 0.003233619 -0.006340357 -0.001616701 -0.004340634 0.003254212 -0.002498101 0.000554057 -0.017514566 0.003577755 -0.004236450 -0.017614871 0.004211955 -0.003258793 0.003996237 -0.005075650 0.000854240 -0.004970004 0.007054113 0.002670799 -0.003680341 0.006829487 -0.004684323 -0.013755363 -0.000415611 -0.002497437 0.052570730 0.012274124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1182.56544102681 -1182.56552357630 -0.000082549486 -1182.56552256423 0.000001012070 -1182.56559329077 -0.000070726539 -1182.56559284059 0.000000450181 -1182.56559363703 -0.000000796443 -1182.56559369965 -0.000000062616 -1182.56559373127 -0.000000031621 -1182.56559373180 -0.000000000526 -1182.56559373181 -0.000000000017 -1182.56559373184 -0.000000000027 -1182.56559373 11 1.177166057087e+03 -6.665651028055e+03 2.355955668279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699681306. IVT= 245478 IEndB= 245478 NGot= 2818572288 MDV= 2129064055 LenX= 2129064055 LenY= 2128989630 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.832897 -18.828996 -18.811439 -18.786414 -18.784917 -18.782797 -18.779877 -10.057627 -10.052422 -9.993841 -9.993021 -9.989323 -9.985272 -9.962130 -9.946999 -9.941895 -9.941375 -9.934882 -9.917948 -9.915879 -9.912383 -9.907908 -9.896939 -9.894499 -1.038406 -1.034249 -0.987861 -0.980651 -0.978851 -0.947742 -0.944436 -0.803052 -0.792380 -0.736207 -0.717370 -0.706402 -0.701886 -0.668228 -0.645316 -0.633542 -0.630208 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5PZ 6PX 6PY 6PZ 7 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13230 0.85934 0.94260 0.90686 1.00490 1.24909 1.19287 0.20326 0.46684 0.35675 1.13234 0.85935 0.94722 0.90024 0.98016 1.27766 1.17009 0.17305 0.45741 0.35785 1.13229 0.85944 0.94708 0.89899 1.14065 1.23178 1.08765 0.29603 0.48283 0.33157 1.13229 0.85943 0.94769 0.89780 1.10195 1.23583 1.12202 0.25958 0.48308 0.36159 1.13247 0.85925 0.96086 0.88967 1.26717 1.07277 1.05531 0.43926 0.40457 0.25315 1.13235 0.85936 0.95392 0.89389 1.02869 1.24953 1.17156 0.24519 0.48941 0.39498 1.13248 0.85926 0.96178 0.88506 1.22297 1.08434 1.08366 0.41903 0.40795 0.29304 1.17419 0.81394 0.73244 0.52086 0.86269 0.88630 0.90250 0.01842 0.23329 -0.08759 1.17445 0.81383 0.75922 0.42173 0.92510 0.75061 0.87811 -0.14170 0.13678 -0.19012 1.17445 0.81381 0.75902 0.43065 0.91978 0.75477 0.87899 -0.17002 0.12917 -0.16417 1.17449 0.81395 0.77965 0.29503 0.73239 0.82745 0.95801 -0.10713 0.14080 -0.11051 1.17421 0.81398 0.73647 0.49755 0.86605 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0.13536 0.51102 0.20848 0.51176 0.22770 0.50625 0.20817 0.50939 0.21640 0.50676 0.25224 0.50686 0.25335 0.51356 0.26001 0.50614 0.25099 0.50580 0.24825 0.51336 0.25804 0.44294 0.16524 0.44288 0.16557 0.51252 0.23848 0.51105 0.25842 0.51113 0.25902 0.46870 0.14003 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O O 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 H -0.314830 -0.255367 -0.408291 -0.401269 -0.334486 -0.418895 -0.349572 -0.057059 0.472000 0.473535 0.495862 -0.038203 0.176338 -0.561078 -0.602436 0.388311 0.183659 0.198395 -0.582342 -0.532551 -0.790438 -0.786749 0.170385 -0.534414 0.280497 0.260534 0.285578 0.274208 0.241002 0.239794 0.226430 0.242870 0.245944 0.228602 0.391819 0.391551 0.248996 0.230532 0.229854 0.391278 0.00000 6.02431392e-01 -6.99163742e-01 -5.38379707e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5312 -1.7771 -1.3684 2.7158 -99.8715 -141.1465 -145.7664 8.4056 9.4188 1.2247 29.0566 -12.2184 -16.8382 8.4056 9.4188 1.2247 107.5165 51.9225 -50.9732 -9.3595 -0.3350 -149.8528 19.6997 3.1424 -18.1418 -0.3001 -10876.0139 -440.6868 -1781.1719 168.6382 320.2794 -322.5337 18.5285 477.8347 16.4912 -2480.8324 -2835.3667 -365.0710 -18.3517 121.1089 -128.0827 0 -1182.5655937 7.862E-9 4.336E-5 21.6029031,-9.0840804,-12.5188227,6.2493303,7.0026824,0.9105042 C01 [X(C17H16O7)] 0.6024314 -0.6991637 -0.5383797 @ -0.000005979 0.000004776 0.000027525 -0.000000361 0.000028539 -0.000062905 -0.000101691 0.000028822 -0.000051262 0.000148147 0.000008790 0.000019513 0.000022372 -0.000026689 0.000139003 0.000016834 0.000013465 0.000030004 -0.000044841 0.000026724 0.000057530 0.000040567 0.000013139 -0.000010243 -0.000004570 0.000011658 0.000008302 0.000018631 -0.000029336 -0.000014761 -0.000037047 -0.000004409 0.000018169 0.000008446 0.000012039 0.000006197 -0.000045390 -0.000037814 0.000068462 -0.000019311 -0.000009597 -0.000005827 -0.000015253 0.000002556 -0.000001710 0.000049008 -0.000017032 0.000043350 -0.000048923 0.000023363 0.000026019 -0.000039386 0.000045687 -0.000226000 0.000033419 -0.000005592 -0.000009008 -0.000016439 0.000016519 -0.000043053 0.000028567 0.000005375 0.000008406 -0.000012315 0.000078327 -0.000010868 0.000034690 -0.000043766 -0.000106404 -0.000040294 -0.000030063 0.000080861 0.000002610 0.000002134 0.000003157 0.000003308 -0.000003635 -0.000001393 -0.000000147 0.000003144 -0.000002753 0.000010045 -0.000006707 0.000010089 -0.000000628 -0.000006303 0.000000471 -0.000006779 -0.000001231 0.000002407 0.000004254 -0.000003916 -0.000004711 0.000006246 -0.000027846 0.000005196 -0.000002174 -0.000022343 0.000012163 0.000000321 -0.000009451 0.000001016 0.000144100 -0.000034847 0.000051269 -0.000125466 -0.000015707 -0.000025115 0.000001777 0.000002509 -0.000012007 0.000001627 0.000004784 -0.000015786 0.000001362 0.000003962 -0.000016276 -0.000009337 -0.000000029 0.000000972 316.1776999999998 AuxInfo=1/0/N:22,21,24,15,14,20,19,10,9,16,11,17,13,12,8,23,18,4,3,6,7,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:40OOOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s1;s10;s3s8;s10s11;s9;s2s15;s4s12;s1s5s8;s11s17;s13s16;s9;s10;s6s7s12;s2;s14;s15;s19;s20;s21;s21;s21;s22;s22;s22;s3;s4;s24;s24;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000010829 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H16O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.1776999999998 0 1 AuxInfo=1/0/N:22,21,24,15,14,20,19,10,9,16,11,17,13,12,8,23,18,4,3,6,7,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:40OOOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s1;s10;s3s8;s10s11;s9;s2s15;s4s12;s1s5s8;s11s17;s13s16;s9;s10;s6s7s12;s2;s14;s15;s19;s20;s21;s21;s21;s22;s22;s22;s3;s4;s24;s24;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13031.inp" -scrdir="/scratch/" chk=000010829-Freq.chk nprocshared=8 mem=21GB #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 000010829 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 16 16 16 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000249 0.000051 0.095056 0.027198 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.862163e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1949.9636400933 272 640 272 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.1776999999998 AuxInfo=1/0/N:22,21,24,15,14,20,19,10,9,16,11,17,13,12,8,23,18,4,3,6,7,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:40OOOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s1;s10;s3s8;s10s11;s9;s2s15;s4s12;s1s5s8;s11s17;s13s16;s9;s10;s6s7s12;s2;s14;s15;s19;s20;s21;s21;s21;s22;s22;s22;s3;s4;s24;s24;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.483579 0.000000 4.229562 4.838576 0.000000 4.742570 10.933458 8.651728 0.000000 2.330859 6.448607 2.518074 6.292396 0.000000 6.560669 12.951841 9.515765 4.225606 7.040292 0.000000 6.422471 12.880876 9.982232 2.525359 7.473283 2.294047 0.000000 2.422383 4.237130 2.480000 7.107513 2.422543 8.763810 8.811895 0.000000 2.918732 3.683347 3.771208 7.302860 3.763384 9.433706 9.233990 1.448712 0.000000 3.773116 10.038415 6.661681 3.770924 4.186734 2.947852 3.755325 5.850210 6.599903 0.000000 1.424479 7.898071 5.185298 3.650083 2.831706 5.149115 5.056826 3.766289 4.333964 2.449812 0.000000 4.245663 10.718590 7.649825 2.481148 5.136332 2.445468 2.425996 6.566334 7.131235 1.441992 2.825734 0.000000 3.726566 3.734465 1.376203 8.370856 2.818267 9.720919 9.955135 1.452443 2.490863 6.795033 4.947876 7.653242 0.000000 2.499475 8.637083 5.356903 4.206191 2.903440 4.352254 4.884087 4.451640 5.248635 1.408147 1.417226 2.458411 5.406319 0.000000 4.315452 2.373563 4.189893 8.639274 4.876065 10.826097 10.622765 2.454316 1.401232 7.976072 5.733396 8.531997 2.815063 6.609993 0.000000 5.141865 1.392105 3.653324 9.675374 5.069883 11.585174 11.557521 2.849611 2.467318 8.667098 6.546427 9.365819 2.425918 7.263976 1.424150 0.000000 3.679612 10.087148 7.499552 1.374692 5.071248 3.736174 2.819888 6.083140 6.443615 2.492554 2.419692 1.450815 7.299410 2.832774 7.826964 8.776978 0.000000 1.403780 5.695215 2.828584 5.982162 1.280385 7.356836 7.497170 1.460941 2.592758 4.449862 2.484560 5.205460 2.466179 3.064574 3.835335 4.305246 4.852800 0.000000 2.374741 8.694545 6.361935 2.370587 4.073810 4.928187 4.231951 4.756521 5.058837 2.869704 1.398662 2.487203 6.025309 2.463945 6.435077 7.395743 1.412064 3.628723 0.000000 4.918184 2.474602 2.364681 9.566154 4.230318 11.093323 11.265581 2.499697 2.878809 8.158163 6.228718 8.987829 1.412148 6.758291 2.459924 1.405657 8.556519 3.784885 7.231455 0.000000 2.740332 4.860206 5.093764 6.402482 4.434424 8.916196 8.460128 2.618587 1.519239 6.277517 3.968156 6.563463 3.918583 5.071473 2.494695 3.829132 5.708681 3.154535 4.364570 4.395513 0.000000 4.999502 10.918685 7.209929 5.084510 4.899862 2.755956 4.407088 6.792569 7.670393 1.518346 3.817484 2.606694 7.546228 2.501226 8.995379 9.552784 3.914214 5.413066 4.386227 8.912556 7.494567 0.000000 5.702152 12.178956 9.041648 2.836914 6.524181 1.388857 1.284191 8.029465 8.577693 2.580230 4.285482 1.463915 9.100638 3.836940 9.977790 10.828553 2.468767 6.660859 3.780947 10.444331 7.943605 3.122902 0.000000 7.538696 1.469607 5.077476 12.090350 7.104629 13.888198 13.953926 5.162280 4.915282 10.949113 8.921472 11.727391 4.286660 9.541498 3.726251 2.451298 11.184676 6.566235 9.808635 2.875613 6.216357 11.717779 13.190886 0.000000 2.757021 8.250030 4.705017 5.295638 2.432013 5.031114 5.862226 4.156216 5.121285 2.165806 2.178579 3.448948 4.899246 1.090204 6.397958 6.883977 3.922695 2.840332 3.443297 6.249295 5.212634 2.676595 4.736575 9.044538 0.000000 5.010354 2.537619 5.281537 9.029007 5.868243 11.454898 11.110683 3.455510 2.171039 8.677806 6.395091 9.129407 3.907652 7.354695 1.093437 2.162930 8.328764 4.751479 6.947683 3.430928 2.683564 9.754326 10.546216 4.005257 7.225182 0.000000 2.589148 8.389268 6.584412 2.580838 4.537746 5.876196 4.864462 4.749733 4.806193 3.961129 2.178702 3.473532 6.075319 3.457588 6.108149 7.161439 2.169511 3.871539 1.091431 7.157679 3.954282 5.477500 4.638044 9.569526 4.349168 6.506089 0.000000 5.848972 2.804881 2.536020 10.480883 4.826524 11.811977 12.097529 3.468992 3.969736 8.890036 7.095856 9.791865 2.148432 7.510789 3.470422 2.205169 9.438715 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6.237754 8.083148 6.032625 3.799542 5.728559 5.939687 3.541610 5.196108 5.147335 5.985609 7.162659 6.671922 5.610908 0.000000 5.586451 11.886257 9.405329 1.026893 6.974706 3.620301 1.606918 7.980052 8.240409 3.922449 4.373657 2.492790 9.210785 4.661198 9.594276 10.609109 1.955533 6.783530 3.228459 10.447093 7.357909 5.024491 2.275865 13.024020 5.738681 10.002582 3.583794 11.338267 6.622322 6.906543 8.087786 5.148464 5.154938 5.980716 8.545517 0.000000 8.463377 2.050669 6.175747 12.947952 8.162483 14.873301 14.876738 6.133489 5.722259 11.939313 9.865190 12.682155 5.349687 10.531523 4.423554 3.322419 12.089141 7.564485 10.699527 3.945428 6.904502 12.734306 14.145657 1.099236 10.059178 4.458744 10.400777 3.705571 7.571944 7.610803 6.708373 13.426371 13.426669 12.128971 7.125745 13.899485 0.000000 7.587704 2.132522 4.838464 12.062055 6.976570 13.891325 13.933007 5.213066 5.147456 10.973011 8.942659 11.729579 4.210341 9.577489 4.093015 2.771329 11.174061 6.546574 9.805148 2.861151 6.509257 11.754446 13.184494 1.106203 9.100014 4.502378 9.554536 2.403807 7.012120 7.260195 6.571802 12.546565 12.340788 11.156142 5.813197 12.994630 1.806237 0.000000 7.617599 2.132627 4.838984 12.291336 6.978035 13.765947 14.009295 5.219965 5.152898 10.818425 8.952476 11.709104 4.213736 9.419139 4.095856 2.774085 11.294966 6.556807 9.957640 2.863234 6.513025 11.460047 13.166458 1.106197 8.813481 4.502637 9.834805 2.402017 7.245439 7.046605 6.563034 12.156866 12.139231 10.762154 5.813675 13.186018 1.806128 1.810418 0.000000 7.473057 13.899014 10.488874 4.638364 8.007429 0.996508 2.306057 9.715359 10.350801 3.930149 6.053514 3.269140 10.691001 5.328442 11.747011 12.535581 4.409008 8.311367 5.699498 12.062619 9.773497 3.710505 1.940343 14.853084 6.026894 12.348477 6.578024 12.788134 9.320383 9.077790 10.653467 3.351108 3.361205 4.776035 9.495160 3.858580 15.832799 14.849192 14.746940 0.000000 C17H16O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.1776999999998 AuxInfo=1/0/N:22,21,24,15,14,20,19,10,9,16,11,17,13,12,8,23,18,4,3,6,7,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:40OOOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s1;s10;s3s8;s10s11;s9;s2s15;s4s12;s1s5s8;s11s17;s13s16;s9;s10;s6s7s12;s2;s14;s15;s19;s20;s21;s21;s21;s22;s22;s22;s3;s4;s24;s24;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7172474 0.0854032 0.0786034 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= 15576 NPrTT= 80752 LenC2= 12211 LenP2D= 38142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.45D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 254 254 254 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1182.09689969587 -1182.24606377877 -0.149164082900 -1182.34752704466 -0.101463265895 -1181.51818254834 0.829344496325 -1182.49394358173 -0.975761033390 -1182.54090648926 -0.046962907531 -1182.56461529117 -0.023708801913 -1182.56540345217 -0.000788161003 -1182.56547295762 -0.000069505450 -1182.56548294353 -0.000009985908 -1182.56559167541 -0.000108731880 -1182.56558947317 0.000002202243 -1182.56559229077 -0.000002817600 -1182.56559226845 0.000000022319 -1182.56559232200 -0.000000053554 -1182.56559232659 -0.000000004590 -1182.56559232679 -0.000000000201 -1182.56559232677 0.000000000027 -1182.56559232678 -0.000000000013 -1182.56559233 19 1.177166037196e+03 -6.665650822347e+03 2.355955552732e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680666. IVT= 244838 IEndB= 244838 NGot= 2818572288 MDV= 2129064695 LenX= 2129064695 LenY= 2128990270 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= 37128 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447902. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 1.04D+03 1.58D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 2.64D+02 3.75D+00. 120 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.47D+00 7.15D-02. 120 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.63D-03 2.78D-03. 96 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 3.58D-07 4.92D-05. 20 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 2.22D-11 3.08D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 3.18D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 599 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.315 2.274 209.340 -3.168 2.204 113.554 697.409 15.118 477.988 -21.795 3.891 197.666 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2942.800S 2017-04-17T00:04:20.000+02:00 -18.83289 -18.82899 -18.81144 -18.78641 -18.78491 -18.78280 -18.77988 -10.05762 -10.05242 -9.99384 -9.99302 -9.98933 -9.98527 -9.96213 -9.94700 -9.94190 -9.94138 -9.93489 -9.91794 -9.91588 -9.91238 -9.90791 -9.89694 -9.89450 -1.03840 -1.03425 -0.98787 -0.98065 -0.97885 -0.94774 -0.94443 -0.80305 -0.79238 -0.73621 -0.71737 -0.70640 -0.70189 -0.66823 -0.64531 -0.63354 -0.63021 -0.58902 -0.57406 -0.55621 -0.54764 -0.53991 -0.49848 -0.49160 -0.48916 -0.47258 -0.46026 -0.45393 -0.45190 -0.43187 -0.42646 -0.42587 -0.42157 -0.41142 -0.39810 -0.39402 -0.38744 -0.38249 -0.37787 -0.37298 -0.37203 -0.36976 -0.36402 -0.36255 -0.35829 -0.35653 -0.34619 -0.32863 -0.32686 -0.32042 -0.31482 -0.30908 -0.30200 -0.29851 -0.29222 -0.27980 -0.26756 -0.25337 -0.24745 -0.23595 -0.21820 -0.21077 -0.20464 -0.10524 -0.08744 -0.04225 -0.03822 -0.01306 0.00170 0.02655 0.03125 0.04979 0.07964 0.08502 0.08958 0.09409 0.09928 0.10023 0.10339 0.10608 0.11553 0.12681 0.13768 0.13939 0.14937 0.15413 0.15860 0.15998 0.16209 0.16446 0.17358 0.17547 0.17976 0.18490 0.19057 0.20307 0.20697 0.20977 0.21828 0.22122 0.22662 0.23454 0.23545 0.23822 0.24491 0.25488 0.26728 0.26914 0.27607 0.27830 0.28076 0.28474 0.28895 0.29036 0.30433 0.31352 0.31893 0.33153 0.33520 0.34448 0.35019 0.35116 0.35265 0.36007 0.36353 0.36713 0.37214 0.37361 0.38582 0.38966 0.39557 0.39904 0.40584 0.40827 0.41389 0.42101 0.42561 0.42675 0.43305 0.43880 0.44669 0.44981 0.45585 0.46141 0.47969 0.48215 0.49697 0.50584 0.52445 0.53058 0.54206 0.55625 0.57380 0.58058 0.58944 0.59880 0.60694 0.62003 0.62999 0.63645 0.64913 0.65132 0.67620 0.69819 0.70289 0.71420 0.71619 0.72791 0.74266 0.75139 0.76993 0.77572 0.77724 0.78300 0.79730 0.81582 0.82589 0.83939 0.85473 0.86317 0.88197 0.90882 0.92341 0.92905 0.93743 0.96333 0.98076 0.99008 0.99627 1.01441 1.02421 1.03169 1.04017 1.04294 1.04585 1.05738 1.06229 1.06862 1.07270 1.08681 1.09502 1.10403 1.11460 1.12530 1.13840 1.14973 1.15537 1.19116 1.19857 1.20471 1.25255 1.29097 1.31157 1.38437 1.39835 1.40679 1.42027 1.58757 1.66577 1.72210 1.72575 1.73347 1.79004 1.80067 22.23663 22.27561 22.47611 22.49723 22.50059 22.53755 22.55372 22.57828 22.59340 22.63567 22.64079 22.66519 22.68044 22.70005 22.71580 22.77423 22.77639 41.45471 41.51142 41.52414 41.52858 41.53818 41.55042 41.55777 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O O 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 H -0.314810 -0.255394 -0.408288 -0.401255 -0.334442 -0.418912 -0.349592 -0.057089 0.471984 0.473543 0.495825 -0.038172 0.176237 -0.561045 -0.602455 0.388598 0.183684 0.198334 -0.582478 -0.532655 -0.790430 -0.786723 0.170456 -0.534396 0.280505 0.260541 0.285623 0.274180 0.240995 0.239800 0.226436 0.242869 0.245938 0.228595 0.391812 0.391554 0.248996 0.230515 0.229842 0.391275 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 24 O O O O O O O C C C C C C C C C C C C C C C C C -0.314810 -0.255394 -0.016476 -0.009701 -0.334442 -0.027638 -0.349592 -0.057089 0.471984 0.473543 0.495825 -0.038172 0.176237 -0.280540 -0.341913 0.388598 0.183684 0.198334 -0.296855 -0.258476 -0.083200 -0.069321 0.170456 0.174958 0.00000 -5.98052197e-01 5.11569881e-01 7.22859045e-01 4.15315365e+02 2.27437599e+00 2.09340181e+02 -3.16835425e+00 2.20440281e+00 1.13553917e+02 -2.3000 -0.0005 0.0004 0.0006 2.7288 8.3826 13.0002 18.9613 34.2635 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9644 18.9341 34.2579 64.7205 69.3740 94.2100 108.6271 117.5864 142.8623 175.8423 191.4044 195.6370 210.0236 213.2479 223.9710 228.9551 243.1933 246.6295 278.1804 298.6519 322.7508 329.8815 343.7020 363.4078 382.8996 393.4254 428.0235 441.5442 515.3382 523.4710 540.7897 542.0623 552.6194 555.0794 573.4858 586.9361 593.1275 605.4024 619.6721 620.7528 658.1358 670.6508 684.2191 715.8099 748.4366 759.7393 785.6613 842.7546 856.9276 868.0620 873.5429 890.4667 892.7949 913.1473 945.4629 984.0741 986.1227 1006.2807 1023.1246 1046.2671 1046.7287 1051.5281 1062.0901 1064.8423 1111.1611 1122.7863 1144.2420 1158.0403 1168.9689 1221.8497 1229.3536 1244.2809 1283.0396 1307.4215 1319.6276 1346.8992 1370.7700 1395.1956 1399.9072 1403.3106 1404.8336 1427.8537 1435.6157 1437.4494 1450.7849 1455.3313 1461.6712 1462.1531 1466.7645 1470.8676 1477.6396 1483.3338 1567.4977 1571.8128 1574.5181 1586.4419 1639.7222 1647.4037 2905.6583 2920.8603 2972.8078 2996.7821 2998.1193 3066.3523 3082.5864 3082.6684 3097.3041 3101.0278 3134.9102 3167.0509 3188.5742 3195.2910 3199.6474 3502.9507 5.3788 5.8026 5.8182 5.7823 5.3211 4.3851 10.3486 5.5791 6.4209 3.8787 1.9881 1.7769 1.9115 1.9100 2.3820 2.3697 2.9519 1.7761 5.1894 4.8951 4.9746 3.2989 4.2309 7.3762 7.0829 7.7123 6.1618 7.7159 5.8897 7.2678 5.2977 3.2319 3.2944 5.4395 5.4394 5.1703 1.6440 3.8508 3.2866 7.1226 5.1428 3.3168 3.0799 4.6010 3.6505 4.7539 6.7947 1.5908 1.3881 1.5912 1.6548 1.0739 1.1146 7.2491 6.4896 2.3003 2.6630 4.8836 4.4966 1.5620 1.5655 4.7665 2.0092 2.1839 1.2602 2.3526 1.5515 1.6374 1.9664 1.6323 1.4172 2.2191 2.2794 6.2787 7.0091 3.8799 4.8109 3.0197 2.7255 1.2469 1.3163 1.8619 2.4940 2.2824 2.3490 2.8471 1.0460 1.0561 1.0497 1.0604 1.2560 1.3443 3.4600 5.7012 4.5842 5.9402 4.3629 4.6740 1.0703 1.0698 1.0322 1.0364 1.0364 1.1045 1.0966 1.0964 1.1010 1.1012 1.1007 1.0920 1.0920 1.0933 1.0928 1.0635 0.0005 0.0012 0.0040 0.0143 0.0151 0.0229 0.0719 0.0454 0.0772 0.0707 0.0429 0.0401 0.0497 0.0512 0.0704 0.0732 0.1029 0.0637 0.2366 0.2572 0.3053 0.2115 0.2945 0.5739 0.6118 0.7033 0.6651 0.8863 0.9216 1.1734 0.9128 0.5595 0.5928 0.9875 1.0540 1.0494 0.3408 0.8316 0.7436 1.6171 1.3124 0.8789 0.8495 1.3890 1.2048 1.6167 2.4711 0.6657 0.6005 0.7064 0.7440 0.5017 0.5235 3.5614 3.4179 1.3125 1.5257 2.9136 2.7733 1.0074 1.0106 3.1052 1.3354 1.4590 0.9167 1.7474 1.1968 1.2937 1.5832 1.4358 1.2619 2.0242 2.2108 6.3234 7.1914 4.1471 5.3260 3.4632 3.1470 1.4468 1.5306 2.2365 3.0285 2.7786 2.9130 3.5529 1.3167 1.3303 1.3305 1.3517 1.6157 1.7427 5.0089 8.2989 6.6959 8.8084 6.9114 7.4738 5.3240 5.3776 5.3746 5.4839 5.4888 6.1185 6.1395 6.1388 6.2233 6.2392 6.3735 6.4533 6.5413 6.5767 6.5916 7.6891 0.8464 0.6691 0.5497 1.4900 0.1273 3.6968 0.9183 4.0262 0.8539 3.3657 0.5093 3.6711 0.5795 0.6818 1.0767 0.3427 0.9827 0.0999 0.7999 4.3910 2.4263 0.4635 1.4142 7.8345 7.3544 10.4675 7.2201 23.0018 8.0320 9.9928 0.8321 16.3308 0.0629 50.2421 11.7114 4.3335 67.6894 4.5410 11.0073 4.0328 61.4239 14.2914 57.2146 6.1572 4.5686 0.1750 7.0783 29.4516 5.0251 45.8675 111.4553 114.3613 78.7354 47.3946 11.4393 38.8268 16.7180 370.0381 113.2356 8.8230 10.7073 60.5804 80.4038 137.1950 0.1100 797.7842 152.8964 172.5181 193.9523 285.1700 48.7869 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