Gaussian 09 GINC-KIMIK2120 CBGUSER 000122000 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.20139999999986 0 1 AuxInfo=1/0/N:13,21,7,14,15,19,9,17,20,10,16,5,12,18,6,11,8,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:38ONN2N2C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s2s3s6;s5;s6;s3s4;s11;s7;s9;s10s14;s12;s12;s1s16;s17;s18s19;s1;s7;s7;s9;s10;s13;s13;s13;s2;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2889.inp" -scrdir="/scratch/" chk=000122000.chk nprocshared=8 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 000122000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 14 14 14 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 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 9 9 10 10 11 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 21 21 21 18 21 4 8 29 8 11 11 6 7 9 8 10 13 22 23 14 24 15 25 12 16 17 26 27 28 15 30 31 18 32 19 33 20 20 34 35 36 37 38 1.3611 1.4267 1.3417 1.36 1.0134 1.3128 1.3652 1.3344 1.3975 1.4952 1.395 1.4402 1.3973 1.525 1.0948 1.099 1.3948 1.0869 1.3949 1.0874 1.4359 1.3951 1.3949 1.0958 1.0947 1.0935 1.3947 1.0861 1.0861 1.3949 1.0875 1.3948 1.0871 1.395 1.3949 1.0862 1.0846 1.0954 1.0954 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 18 4 4 8 8 2 6 6 7 5 5 8 5 5 5 13 13 22 2 2 3 5 5 14 6 6 15 3 3 4 11 11 16 7 7 7 26 26 27 9 9 15 10 10 14 12 12 18 12 12 19 1 1 16 17 17 20 18 18 19 1 1 1 36 36 37 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 21 8 29 29 11 11 7 9 9 8 10 10 13 22 23 22 23 23 3 6 6 14 24 24 15 25 25 4 12 12 16 17 17 26 27 28 27 28 28 15 30 30 14 31 31 18 32 32 19 33 33 16 20 20 20 34 34 19 35 35 36 37 38 37 38 38 117.0729 111.2171 118.8406 129.9391 102.3648 100.9054 121.3662 120.1635 118.4702 121.2533 119.652 119.0947 112.2271 112.4718 108.9165 111.482 107.9075 103.3254 109.6693 123.0524 127.2783 120.0035 120.8987 119.0975 120.1749 121.8217 117.9991 115.8434 121.5591 122.5975 120.0094 119.9947 119.996 110.7266 110.0479 112.8546 107.6958 107.1881 108.139 120.0003 120.0057 119.994 120.0058 120.0195 119.9744 119.9967 121.4122 118.5911 120.007 122.0765 117.9164 120.025 119.9761 119.9989 119.9994 119.9652 120.0355 120.0021 123.8528 116.1451 111.5609 111.5583 107.1715 112.2784 106.9579 106.9575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 21 21 18 18 18 8 29 4 4 29 29 11 11 8 8 2 2 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 5 22 22 22 23 23 23 5 5 24 24 6 6 25 25 3 3 4 4 11 11 17 17 11 11 16 16 9 9 30 30 12 12 32 32 12 12 33 33 1 1 16 16 17 17 34 34 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 21 21 21 4 4 8 8 8 8 8 8 11 11 11 11 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 16 20 36 37 38 11 11 3 6 3 6 2 6 4 12 3 12 8 10 8 10 13 22 23 13 22 23 14 24 14 24 2 3 2 3 15 25 15 25 26 27 28 26 27 28 26 27 28 15 30 15 30 14 31 14 31 16 17 16 17 18 32 18 32 19 33 19 33 10 31 10 31 1 20 1 20 20 34 20 34 19 35 19 35 18 35 18 35 179.9649 -0.0021 63.2394 -63.2308 -179.9947 0.0015 179.4144 0.0126 -179.9555 -179.3167 0.7152 -0.02 179.9465 0.0228 179.992 -0.0153 -179.9841 -0.0115 -179.9926 179.9767 -0.0044 -90.0093 36.6563 150.5733 90.0023 -143.3321 -29.4151 0.0127 179.8336 -179.9988 -0.1779 -150.0172 30.0205 29.964 -149.9983 -0.0008 -179.2212 -179.9823 0.7973 -63.6487 177.4014 56.5079 169.1543 50.2043 -70.6892 56.3573 -62.5926 176.5139 -0.0158 179.9019 -179.8399 0.0778 -0.0023 -179.8089 179.2474 -0.5592 0.0686 -179.9626 -179.9643 0.0045 179.9718 -0.0382 0.003 179.9929 -179.9766 0.0299 -0.0077 179.9987 0.0106 179.8173 -179.9071 -0.1004 -179.9711 -0.0041 0.0387 -179.9943 0.0136 -179.9987 -179.9926 -0.0048 179.977 -0.0285 0.01 -179.9955 -0.0147 179.9903 179.9975 0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66195 LenC2= 11016 LenP2D= 35173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.46D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00880 0.01339 0.01536 0.01610 0.01617 0.01979 0.01989 0.02038 0.02076 0.02103 0.02149 0.02154 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02164 0.02166 0.02169 0.02207 0.02307 0.02426 0.04395 0.05000 0.05256 0.05583 0.05677 0.09234 0.09941 0.10699 0.12693 0.14794 0.15428 0.15988 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16022 0.16036 0.16150 0.21918 0.22002 0.22068 0.22473 0.23254 0.23432 0.24092 0.24274 0.24456 0.24792 0.25000 0.25007 0.25036 0.25286 0.29674 0.31793 0.32995 0.33725 0.33977 0.34096 0.34198 0.34239 0.34280 0.34332 0.34353 0.35035 0.35105 0.35156 0.35165 0.35250 0.35268 0.35317 0.35510 0.35620 0.39472 0.39973 0.41172 0.42158 0.42199 0.42844 0.44068 0.45417 0.46046 0.46162 0.46356 0.46405 0.46472 0.46485 0.46629 0.48546 0.49732 0.50724 0.52839 0.53940 0.57620 0.65591 RFO step: Lambda=-5.36742527D-07. 1 2 0.00116679 0.00000089 0.00000066 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.65653 2.76622 2.62562 2.62852 1.92318 2.56974 2.64051 2.59489 2.70593 2.87557 2.68251 2.78333 2.69522 2.93562 2.08408 2.09188 2.66482 2.07264 2.65910 2.07288 2.77935 2.66984 2.69020 2.08914 2.08893 2.08394 2.67177 2.07022 2.06946 2.67301 2.06620 2.65730 2.06686 2.67781 2.67648 2.07070 2.06717 2.09342 2.09344 2.07851 2.04967 1.94956 2.07970 2.25207 1.83025 1.77702 2.16035 2.05594 2.06679 2.13917 2.08731 2.05658 1.95693 1.93508 1.89764 1.88422 1.90495 1.88347 1.88180 2.14530 2.25587 2.13507 2.06257 2.08554 2.11892 2.08750 2.07597 1.98614 2.15411 2.14293 2.08403 2.10513 2.09403 1.94371 1.92463 1.91768 1.88927 1.90064 1.88670 2.08676 2.09695 2.09948 2.08229 2.09672 2.10411 2.09337 2.09856 2.09126 2.08463 2.08374 2.11482 2.00854 2.17108 2.10357 2.11505 2.08931 2.07882 2.07573 2.11745 2.09000 1.94469 1.94437 1.83428 1.91110 1.91402 1.91397 3.13679 -0.00383 1.07106 -1.06886 -3.14038 0.00128 3.08329 0.00061 -3.12113 -3.07399 0.08746 -0.00220 3.11787 0.00324 -3.13819 -0.00278 3.13866 -0.04676 3.11203 3.11104 -0.01336 -1.57928 0.52812 2.59601 1.54602 -2.62977 -0.56188 0.00406 -3.13217 -3.12222 0.02474 -2.63333 0.53267 0.49136 -2.62583 0.01400 -3.08435 -3.11120 0.07363 -0.98960 -3.08738 1.11784 -3.12616 1.05924 -1.01872 1.11407 -0.98372 -3.06168 0.00511 -3.14044 3.14128 -0.00428 -0.00472 -3.13346 3.09392 -0.03483 -0.00179 3.13978 3.13998 -0.00163 -3.14039 0.00202 0.00122 -3.13955 3.14104 -0.00054 -0.00057 3.14104 -0.00481 3.12388 3.14075 -0.01374 3.14127 -0.00125 -0.00114 3.13953 -0.00007 3.14131 3.14151 -0.00029 3.14118 -0.00024 0.00061 -3.14081 0.00005 3.14147 -3.14134 0.00009 -0.00011 -0.00004 0.00009 0.00009 0.00002 0.00021 0.00008 0.00014 0.00000 -0.00001 0.00000 0.00005 0.00000 -0.00004 0.00005 0.00008 0.00002 0.00001 0.00002 0.00003 0.00010 0.00001 -0.00001 0.00007 -0.00001 0.00002 0.00006 0.00002 0.00001 0.00003 0.00002 0.00003 0.00002 0.00007 0.00004 0.00001 0.00002 0.00002 0.00002 0.00004 0.00012 -0.00008 0.00004 0.00004 0.00007 0.00015 -0.00001 0.00002 -0.00001 0.00000 0.00001 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0.00001 0.00005 0.00000 0.00006 -0.00006 0.00001 0.00000 -0.00001 -0.00005 -0.00006 0.00002 0.00003 -0.00004 -0.00003 2.65614 2.76594 2.62564 2.62875 1.92322 2.56997 2.64066 2.59508 2.70590 2.87554 2.68250 2.78345 2.69520 2.93547 2.08427 2.09214 2.66492 2.07265 2.65917 2.07296 2.77955 2.66987 2.69015 2.08935 2.08891 2.08397 2.67190 2.07027 2.06950 2.67304 2.06627 2.65744 2.06691 2.67796 2.67657 2.07072 2.06726 2.09348 2.09350 2.07867 2.05000 1.94921 2.07984 2.25226 1.83041 1.77752 2.16026 2.05604 2.06677 2.13914 2.08735 2.05657 1.95736 1.93465 1.89752 1.88452 1.90510 1.88313 1.88190 2.14533 2.25574 2.13498 2.06263 2.08556 2.11884 2.08771 2.07584 1.98572 2.15425 2.14322 2.08392 2.10526 2.09400 1.94354 1.92460 1.91785 1.88912 1.90062 1.88691 2.08673 2.09694 2.09951 2.08234 2.09663 2.10413 2.09353 2.09854 2.09112 2.08458 2.08398 2.11463 2.00857 2.17119 2.10343 2.11511 2.08919 2.07888 2.07572 2.11759 2.08988 1.94475 1.94444 1.83470 1.91095 1.91383 1.91377 3.13680 -0.00386 1.07107 -1.06875 -3.14032 0.00288 3.08461 -0.00081 -3.12215 -3.07508 0.08676 -0.00164 3.11800 0.00371 -3.13849 -0.00404 3.13816 -0.04630 3.11229 3.11159 -0.01301 -1.57847 0.52929 2.59644 1.54673 -2.62869 -0.56155 0.00381 -3.13218 -3.12238 0.02481 -2.63429 0.53220 0.49059 -2.62611 0.01367 -3.08466 -3.11172 0.07313 -0.99172 -3.08919 1.11569 -3.12822 1.05750 -1.02080 1.11217 -0.98530 -3.06360 0.00523 -3.14060 3.14116 -0.00468 -0.00452 -3.13320 3.09410 -0.03458 -0.00163 3.14000 3.13930 -0.00225 -3.14037 0.00205 0.00119 -3.13958 3.14099 -0.00053 -0.00056 3.14110 -0.00490 3.12373 3.14094 -0.01362 3.14129 -0.00119 -0.00113 3.13957 -0.00007 3.14138 3.14145 -0.00028 3.14118 -0.00025 0.00056 -3.14087 0.00007 3.14150 -3.14138 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000038 0.006833 0.001166 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.107866e-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 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 9 9 10 10 11 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 21 21 21 18 21 4 8 29 8 11 11 6 7 9 8 10 13 22 23 14 24 15 25 12 16 17 26 27 28 15 30 31 18 32 19 33 20 20 34 35 36 37 38 1.4058 1.4638 1.3894 1.391 1.0177 1.3599 1.3973 1.3732 1.4319 1.5217 1.4195 1.4729 1.4262 1.5535 1.1028 1.107 1.4102 1.0968 1.4071 1.0969 1.4708 1.4128 1.4236 1.1055 1.1054 1.1028 1.4138 1.0955 1.0951 1.4145 1.0934 1.4062 1.0937 1.417 1.4163 1.0958 1.0939 1.1078 1.1078 1.0999 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 18 4 4 8 8 2 6 6 7 5 5 8 5 5 5 13 13 22 2 2 3 5 5 14 6 6 15 3 3 4 11 11 16 7 7 7 26 26 27 9 9 15 10 10 14 12 12 18 12 12 19 1 1 16 17 17 20 18 18 19 1 1 1 36 36 37 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 21 8 29 29 11 11 7 9 9 8 10 10 13 22 23 22 23 23 3 6 6 14 24 24 15 25 25 4 12 12 16 17 17 26 27 28 27 28 28 15 30 30 14 31 31 18 32 32 19 33 33 16 20 20 20 34 34 19 35 35 36 37 38 37 38 38 117.4373 111.7017 119.1581 129.0339 104.8655 101.8156 123.779 117.7965 118.4181 122.5654 119.5942 117.8333 112.1239 110.8721 108.7269 107.9581 109.1457 107.9147 107.8194 122.9169 129.2521 122.3304 118.1765 119.4924 121.4051 119.605 118.9445 113.7975 123.4215 122.781 119.4063 120.6148 119.9789 111.3662 110.2729 109.8752 108.2471 108.8987 108.1 119.5623 120.1462 120.2911 119.3062 120.133 120.5567 119.9412 120.2384 119.8204 119.4403 119.3895 121.1701 115.0807 124.3938 120.5255 121.1835 119.7086 119.1079 118.9306 121.3212 119.7482 111.4227 111.4041 105.0963 109.4977 109.6652 109.6625 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 21 21 18 18 18 8 29 4 4 29 29 11 11 8 8 2 2 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 5 22 22 22 23 23 23 5 5 24 24 6 6 25 25 3 3 4 4 11 11 17 17 11 11 16 16 9 9 30 30 12 12 32 32 12 12 33 33 1 1 16 16 17 17 34 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 18 18 21 21 21 4 4 8 8 8 8 8 8 11 11 11 11 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 16 20 36 37 38 11 11 3 6 3 6 2 6 4 12 3 12 8 10 8 10 13 22 23 13 22 23 14 24 14 24 2 3 2 3 15 25 15 25 26 27 28 26 27 28 26 27 28 15 30 15 30 14 31 14 31 16 17 16 17 18 32 18 32 19 33 19 33 10 31 10 31 1 20 1 20 20 34 20 34 19 35 19 35 18 35 18 179.7249 -0.2195 61.3674 -61.241 -179.9304 0.0731 176.6595 0.0352 -178.8275 -176.1265 5.0108 -0.1262 178.6409 0.1856 -179.8051 -0.159 179.8318 -2.6791 178.3061 178.2495 -0.7653 -90.4859 30.2592 148.7404 88.5801 -150.6748 -32.1936 0.2325 -179.4604 -178.8899 1.4172 -150.8785 30.5198 28.1528 -150.449 0.8024 -176.7205 -178.2587 4.2184 -56.6999 -176.8941 64.0476 -179.1159 60.6899 -58.3684 63.8314 -56.3628 -175.4211 0.293 -179.9341 179.982 -0.2451 -0.2703 -179.5342 177.2685 -1.9954 -0.1027 179.8963 179.9073 -0.0936 -179.9311 0.116 0.0699 -179.883 179.9686 -0.0307 -0.0324 179.9683 -0.2755 178.9852 179.9519 -0.7874 179.9818 -0.0715 -0.0651 179.8816 -0.004 179.984 179.9952 -0.0167 179.9765 -0.0136 0.035 -179.9551 0.0028 179.9931 -179.9853 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.20139999999986 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1.426248 3.894593 2.482974 2.798340 0.000000 4.867623 2.144147 1.397299 1.373154 4.459354 3.637102 4.370354 2.185541 5.840175 4.590228 0.000000 3.689396 3.572661 2.525763 2.497127 5.663789 5.011343 5.279006 3.604956 7.071678 6.026061 1.470769 0.000000 5.949617 5.129368 3.349067 5.640561 2.551335 3.455899 1.553465 3.754680 3.358831 4.677402 4.676520 5.324465 0.000000 9.968290 5.162105 5.314049 6.468886 2.478846 2.842425 3.846715 4.313441 1.410162 2.434457 6.475423 7.819861 4.611410 0.000000 9.915671 4.341034 4.982737 5.699059 2.867037 2.470988 4.386888 3.791085 2.440249 1.407137 5.946012 7.364801 5.159580 1.413842 0.000000 2.379661 4.609784 2.934797 3.761055 5.822354 5.477148 5.125872 4.252418 7.209605 6.650518 2.489929 1.412819 4.847890 8.132683 7.888667 0.000000 4.232761 4.274532 3.809495 2.940069 6.935093 6.146885 6.632336 4.683730 8.333476 7.014234 2.514427 1.423593 6.745937 8.987499 8.399828 2.456149 0.000000 1.405775 5.932719 4.349214 4.943222 7.185073 6.889480 6.378498 5.660738 8.558805 8.058662 3.788932 2.447799 5.974292 9.519648 9.296706 1.414494 2.830160 0.000000 3.761176 5.668224 4.968877 4.345309 8.099377 7.420948 7.627291 5.980348 9.510969 8.350478 3.795134 2.443735 7.580164 10.246634 9.722708 2.820714 1.406184 2.440438 0.000000 2.496938 6.387999 5.205126 5.190453 8.226916 7.759096 7.537528 6.407499 9.629742 8.827420 4.310105 2.839392 7.268391 10.503159 10.141048 2.458642 2.458819 1.417035 1.416330 0.000000 1.463822 8.327748 6.552475 7.390914 9.053938 8.994847 8.018612 7.906256 10.344117 10.229364 6.195236 4.898822 7.329579 11.427213 11.374841 3.720153 5.134613 2.452622 4.298778 2.883652 0.000000 5.936020 3.897398 2.467274 4.388768 2.174310 2.776302 1.102849 2.725516 3.401885 4.174584 3.620434 4.447387 2.164713 4.613602 4.925186 4.353816 5.754609 5.600716 6.733503 6.687364 7.348567 0.000000 7.286106 5.285891 4.087625 6.018682 2.150012 3.434387 1.106977 4.046482 2.637896 4.586793 5.346833 6.205860 2.183264 4.027895 4.832375 5.990727 7.534672 7.168825 8.486822 8.345665 8.653827 1.786821 0.000000 9.180497 5.877786 5.264194 6.972779 2.165252 3.431521 2.687539 4.705008 1.096792 3.895129 6.595523 7.724309 3.378658 2.171261 3.432493 7.701246 9.037210 8.989398 10.142798 10.140747 10.594095 3.681797 2.390547 0.000000 8.969138 2.653325 3.953343 3.948528 3.462404 2.187047 4.786077 2.679889 3.894488 1.096919 4.503052 5.936824 5.494914 3.423858 2.162700 6.740357 6.753315 8.118374 8.119880 8.739878 10.385414 4.907045 5.558964 4.991234 0.000000 6.837623 5.832375 4.237848 6.479623 2.801953 3.840926 2.210616 4.443744 3.152245 4.838153 5.598697 6.307933 1.105524 4.321925 5.048157 5.837128 7.726870 6.937842 8.572758 8.247388 8.180352 3.097327 2.565744 2.990756 5.725786 0.000000 5.469151 5.859833 3.894235 6.189631 3.504198 4.427562 2.196636 4.539005 4.290061 5.715533 5.087672 5.477611 1.105416 5.611003 6.220323 4.761090 6.882395 5.707186 7.551789 7.063446 6.768505 2.508647 2.501073 4.135601 6.513991 1.791486 0.000000 5.352338 4.614643 2.708316 4.996594 2.835561 3.289457 2.189563 3.295849 3.838121 4.485005 3.973841 4.571652 1.102772 4.907244 5.176944 4.119464 5.985320 5.278277 6.819233 6.540067 6.759853 2.486089 3.095470 4.112303 5.132548 1.796674 1.787593 0.000000 7.966192 1.017703 3.214952 2.084248 4.201129 2.868458 5.028145 2.180244 5.144311 2.854967 3.110430 4.487480 5.903624 5.141417 4.147184 5.595440 5.018178 6.890663 6.424296 7.256155 9.305422 4.625833 5.843650 6.157273 2.320018 6.520562 6.693756 5.460568 0.000000 10.954825 6.230302 6.394792 7.551727 3.464743 3.937880 4.704342 5.408874 2.177240 3.431011 7.569856 8.907033 5.394512 1.095512 2.182106 9.183597 10.082407 10.559981 11.337188 11.571530 12.407259 5.546466 4.707023 2.500311 4.332114 4.943423 6.346570 5.784043 6.148772 0.000000 10.864129 4.989032 5.896508 6.348210 3.962063 3.460518 5.481753 4.656701 3.437460 2.174046 6.747856 8.182424 6.212947 2.184610 1.095113 8.791376 9.130838 10.194899 10.478324 10.975996 12.315773 6.004762 5.905365 4.343050 2.488016 6.042583 7.285642 6.183434 4.619825 2.523191 0.000000 2.574662 4.621807 2.586088 4.077796 5.092690 4.960688 4.268498 3.943325 6.433798 6.219606 2.706615 2.178860 3.825638 7.444646 7.352366 1.093387 3.449214 2.175884 3.914091 3.446316 4.035081 3.610880 5.118110 6.837374 6.467442 4.805033 3.692699 3.132933 5.637885 8.459099 8.309209 0.000000 5.325793 3.988789 4.122629 2.599976 7.129447 6.177494 7.027098 4.710786 8.487251 6.871268 2.727341 2.179697 7.309151 9.000406 8.275407 3.442014 1.093733 3.923828 2.183043 3.454315 6.208923 6.159072 7.933936 9.276083 6.471208 8.262711 7.564372 6.560860 4.553481 10.092196 8.914572 4.346842 0.000000 4.659472 6.378905 5.937270 5.004888 9.068897 8.315365 8.653672 6.852900 10.475903 9.164276 4.680306 3.437967 8.657720 11.155087 10.556165 3.916474 2.169174 3.431010 1.095767 2.171779 4.953593 7.739869 9.507012 11.141581 8.845714 9.649515 8.641476 7.891685 7.034709 12.249659 11.259936 5.009844 2.515380 0.000000 2.788908 7.476005 6.278086 6.259511 9.262556 8.836008 8.508038 7.496208 10.658767 9.913985 5.403948 3.933201 8.167614 11.560978 11.221411 3.456509 3.443169 2.194583 2.177182 1.093900 2.580905 7.663335 9.278370 11.131815 9.825249 9.130641 7.875429 7.458359 8.332897 12.622914 12.059500 4.358658 4.350717 2.492165 0.000000 2.134139 8.608890 6.951820 7.601678 9.498890 9.427966 8.429889 8.283206 10.819460 10.684989 6.480575 5.132691 7.904738 11.922571 11.861315 4.093247 5.188523 2.778167 4.224617 2.869536 1.107792 7.659543 9.007374 11.067965 10.829177 8.822770 7.313031 7.405666 9.555898 12.918101 12.812706 4.535818 6.219435 4.746335 2.372598 0.000000 2.133918 8.603742 6.946531 7.598123 9.597076 9.415776 8.678244 8.277043 10.895950 10.567846 6.476414 5.129225 7.941915 11.899799 11.749112 4.089646 5.186206 2.776994 4.224128 2.870405 1.107802 8.033588 9.397746 11.215828 10.630054 8.754149 7.479628 7.256015 9.560658 12.893663 12.638712 4.530827 6.216959 4.746739 2.376827 1.809320 0.000000 2.047246 9.006793 7.084758 8.176921 9.322088 9.412183 8.192243 8.443798 10.541182 10.682505 6.912989 5.720397 7.367165 11.683006 11.747498 4.426637 6.114391 3.329379 5.365188 3.956611 1.099902 7.617145 8.747007 10.688910 10.926374 8.137054 6.692609 6.884591 10.006216 12.615409 12.716143 4.501759 7.201610 6.050142 3.674560 1.804735 1.804713 0.000000 0.6609635 0.1445908 0.1208864 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= 232 233 233 233 233 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 12880 NPrTT= 66195 LenC2= 10898 LenP2D= 34566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.43D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 233 233 233 233 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -895.923935162494 -895.981453768956 -0.057518606462 -896.174581053135 -0.193127284179 -895.503677907845 0.670903145291 -896.188885820977 -0.685207913132 -896.263892783996 -0.075006963019 -896.265404304990 -0.001511520994 -896.265716213983 -0.000311908992 -896.265745663781 -0.000029449798 -896.265752077803 -0.000006414023 -896.265824413900 -0.000072336096 -896.265824733152 -0.000000319252 -896.265824604496 0.000000128656 -896.265824829646 -0.000000225150 -896.265824839940 -0.000000010294 -896.265824840128 -0.000000000188 -896.265824840185 -0.000000000057 -896.265824840179 0.000000000005 -896.265824840 18 8.935553000735e+02 -5.187490367133e+03 1.847401036740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274585. IVT= 200650 IEndB= 200650 NGot= 2818572288 MDV= 2371650644 LenX= 2371650644 LenY= 2371590667 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.81694674e-01 2.21636899e-01 -1.04824845e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 7 7 7 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 1 0.016588743 -0.031428328 0.004015456 0.034138325 0.025593923 -0.001411077 -0.020155941 -0.018532295 0.002836425 -0.020794845 0.029418593 -0.003640008 -0.009451233 -0.015456614 -0.011129965 0.002106593 0.007189937 0.003880525 0.000365993 -0.008868867 -0.013645293 0.045154047 -0.002693426 0.000165053 0.008623180 -0.001663799 0.001985376 0.010867464 0.009854290 0.004406600 -0.039237398 -0.015701371 0.002311732 -0.004978291 -0.001178721 0.000188957 -0.004144057 -0.006978660 0.005397461 0.011599718 -0.005980190 0.000869390 0.007059722 0.009311339 0.004195467 0.005165058 -0.017521792 0.002187814 -0.012639687 0.020490179 -0.002617580 -0.007658940 0.015199454 -0.002025233 0.003029415 0.004650933 -0.000576999 -0.016384964 0.016205528 -0.002177212 -0.011307413 -0.016211993 0.002008344 -0.006290570 0.004849404 0.003364819 0.005637181 -0.005528995 -0.002521585 -0.001634313 -0.005523553 -0.003146745 -0.003651393 0.005153962 0.002826640 0.005288292 -0.005119733 0.002172203 -0.005850418 -0.004090403 -0.001753655 -0.002869720 0.005277490 0.000789463 0.004731578 0.000201878 -0.001184135 0.006404768 -0.002060243 0.000555964 0.004499410 0.003859565 0.002549910 0.004819343 -0.001261611 0.000260159 0.007127894 0.002616038 -0.000267537 -0.004305656 0.004385788 -0.000583065 -0.004482725 -0.005751070 0.000699689 -0.005400358 0.006004085 -0.004728239 -0.005483795 0.006904004 0.002999145 0.003514991 -0.005614727 0.000741740 0.045154047 0.010933100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -896.292857268970 -896.292881917256 -0.000024648286 -896.292881395430 0.000000521827 -896.292882174823 -0.000000779393 -896.292882230357 -0.000000055534 -896.292882244297 -0.000000013941 -896.292882245570 -0.000000001272 -896.292882245622 -0.000000000053 -896.292882245585 0.000000000038 -896.292882246 9 8.918562101630e+02 -5.108845196968e+03 1.809138845411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274585. IVT= 200650 IEndB= 200650 NGot= 2818572288 MDV= 2371650644 LenX= 2371650644 LenY= 2371590667 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.787112 -14.081820 -14.034027 -13.998696 -9.982444 -9.959694 -9.957009 -9.947462 -9.934423 -9.924879 -9.920814 -9.917098 -9.915882 -9.915426 -9.910438 -9.904075 -9.902970 -9.895393 -9.894284 -9.891294 -9.872482 -0.993718 -0.962500 -0.827558 -0.800499 -0.778260 -0.760506 -0.713692 -0.693972 -0.681940 -0.679376 -0.653779 -0.627539 -0.597942 -0.586035 -0.564067 -0.558204 -0.537764 -0.524349 -0.512707 -0.493898 -0.470192 -0.455855 -0.429210 -0.428194 -0.426156 -0.413937 -0.410207 -0.408328 -0.397576 -0.387192 -0.382082 -0.370616 -0.368831 -0.364067 -0.353331 -0.335991 -0.330030 -0.321601 -0.318677 -0.314694 -0.311060 -0.291434 -0.290383 -0.288343 -0.274939 -0.273761 -0.267476 -0.259685 -0.230225 -0.225552 -0.220870 -0.202598 -0.187508 -0.074271 -0.058057 -0.046122 -0.025244 0.001065 0.035328 0.046544 0.049424 0.087775 0.093403 0.094798 0.100361 0.113224 0.117194 0.119563 0.123873 0.128345 0.135017 0.140955 0.145399 0.149440 0.156508 0.160262 0.171234 0.172332 0.177256 0.180873 0.184808 0.190055 0.196523 0.203165 0.207876 0.211068 0.220640 0.226130 0.234526 0.239172 0.241980 0.250113 0.257678 0.260588 0.272671 0.274733 0.275509 0.281144 0.289557 0.294194 0.299671 0.305623 0.311080 0.316900 0.324334 0.326181 0.335685 0.343266 0.352434 0.355498 0.358643 0.364718 0.369337 0.372045 0.377628 0.378453 0.386930 0.392364 0.398245 0.404545 0.406067 0.408576 0.417226 0.420282 0.430251 0.435858 0.439959 0.446884 0.453934 0.459099 0.465113 0.477598 0.483113 0.492687 0.493766 0.513262 0.516853 0.527216 0.533310 0.544878 0.572168 0.579575 0.580364 0.603338 0.608169 0.619611 0.620611 0.630548 0.642099 0.659211 0.660831 0.677883 0.697156 0.711301 0.725248 0.739551 0.749866 0.758830 0.787597 0.794175 0.811819 0.836842 0.853604 0.870703 0.900388 0.911306 0.919549 0.938711 0.946121 0.962139 0.979060 0.995700 1.003807 1.014726 1.028654 1.044727 1.046488 1.046831 1.078700 1.091755 1.107361 1.112326 1.120615 1.130611 1.146003 1.159034 1.170147 1.178449 1.194321 1.195963 1.243655 1.259509 1.290650 1.298759 1.310384 1.386763 1.400957 1.472622 1.484758 1.523042 1.562851 1.786275 22.282966 22.394086 22.511231 22.516375 22.525466 22.556466 22.568477 22.601160 22.623835 22.634150 22.665054 22.682646 22.693843 22.703773 22.725251 22.780270 22.793579 31.412171 31.539181 31.593797 41.562317 29.116555 22.044118 22.047554 22.045201 15.953273 15.956548 15.952581 15.958341 15.953669 15.954943 15.954423 15.953691 15.955506 15.955838 15.954428 15.955577 15.954764 15.952860 15.954399 15.957034 15.957459 1.861730 2.537285 2.105023 1.612706 1.621259 1.751514 1.489010 1.653520 1.622547 1.766275 1.517564 1.640744 1.696922 1.597287 1.448493 1.543585 1.540194 1.420087 1.711425 1.472137 1.446431 1.312404 1.337622 1.421184 1.299648 1.372275 1.339620 1.179993 1.420851 1.341270 1.152672 1.309203 1.107799 1.414643 1.111550 1.070000 1.182113 1.360447 1.456417 1.552618 1.183910 1.325450 1.324838 1.312030 2.068129 1.851838 1.553094 1.403000 1.220838 1.691160 1.559501 1.480946 1.666543 1.696080 1.624890 1.412214 1.492453 1.828823 1.905875 1.720109 1.692945 1.700424 1.224256 1.280331 1.302791 1.142093 1.176105 1.803739 1.813507 1.346475 1.236403 1.137441 1.240442 1.150952 1.490629 1.191668 1.188966 1.422422 1.613412 1.347048 1.604471 1.489729 1.380864 1.758794 1.487309 1.144331 1.400526 1.586408 1.114331 1.201643 1.481592 1.270722 1.610999 1.454305 1.342495 1.301431 1.626661 1.496988 1.381957 1.490205 1.452713 2.003738 1.599922 1.836758 1.588540 1.628613 1.504212 1.482418 1.520917 1.643145 1.861611 1.601899 1.872270 1.655944 2.025886 1.987198 1.659685 2.228168 1.831308 1.829443 1.947610 1.609719 1.898268 1.912411 2.392046 1.635944 2.152338 2.308475 2.186389 2.419119 2.497707 1.924838 2.187512 1.861951 1.539392 2.475746 1.981679 2.219513 1.987984 2.004469 2.241462 1.903240 2.186964 2.175071 2.058220 2.783433 3.125143 2.520953 2.005129 2.065933 2.655170 2.413509 2.141510 2.394348 2.380504 2.408786 2.208473 2.444416 2.417266 2.729249 2.506764 2.778198 2.790508 2.685501 2.806124 2.859781 2.851493 2.778165 2.971064 2.808635 2.925454 2.803335 2.817171 2.786030 3.005787 2.658960 2.948085 2.505206 2.838629 2.706368 2.625065 2.628703 2.690302 2.555436 2.847760 2.794414 2.924238 2.956258 2.702219 2.944336 2.728817 2.905486 2.715442 3.018153 3.498538 2.880310 2.741948 2.922928 2.965009 4.013362 4.253585 5.387916 57.411111 57.407587 57.407056 57.398332 57.409747 57.405616 57.403738 57.406875 57.405911 57.401804 57.389770 57.392236 57.395789 57.394164 57.397189 57.383175 57.381878 80.090152 80.047446 80.071684 105.841697 8.918562101630D+02 PT2157S 2017-08-26T17:56:08.000+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 38 O N N N 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 H -0.241613 -0.421554 -0.081450 -0.021338 0.380868 0.180420 -0.547867 0.147318 -0.426880 -0.401064 -0.076495 0.375314 -0.708487 -0.238848 -0.261865 -0.552049 -0.404702 0.370320 -0.249512 -0.409457 -0.563474 0.240502 0.208646 0.248888 0.229071 0.206839 0.217502 0.265725 0.339247 0.235056 0.235369 0.290765 0.264198 0.227025 0.249830 0.222301 0.222637 0.248815 0.00000 -9.95969 -9.95701 -9.94746 -9.93442 -9.92488 -9.92081 -9.91710 -9.91588 -9.91543 -9.91044 -9.90407 -9.90297 -9.89539 -9.89428 -9.89129 -9.87248 -0.99372 -0.96250 -0.82756 -0.80050 -0.77826 -0.76051 -0.71369 -0.69397 -0.68194 -0.67938 -0.65378 -0.62754 -0.59794 -0.58603 -0.56407 -0.55820 -0.53776 -0.52435 -0.51271 -0.49390 -0.47019 -0.45585 -0.42921 -0.42819 -0.42616 -0.41394 -0.41021 -0.40833 -0.39758 -0.38719 -0.38208 -0.37062 -0.36883 -0.36407 -0.35333 -0.33599 -0.33003 -0.32160 -0.31868 -0.31469 -0.31106 -0.29143 -0.29038 -0.28834 -0.27494 -0.27376 -0.26748 -0.25968 -0.23023 -0.22555 -0.22087 -0.20260 -0.18751 -0.07427 -0.05806 -0.04612 -0.02524 0.00107 0.03533 0.04654 0.04942 0.08777 0.09340 0.09480 0.10036 0.11322 0.11719 0.11956 0.12387 0.12834 0.13502 0.14095 0.14540 0.14944 0.15651 0.16026 0.17123 0.17233 0.17726 0.18087 0.18481 0.19005 0.19652 0.20316 0.20788 0.21107 0.22064 0.22613 0.23453 0.23917 0.24198 0.25011 0.25768 0.26059 0.27267 0.27473 0.27551 0.28114 0.28956 0.29419 0.29967 0.30562 0.31108 0.31690 0.32433 0.32618 0.33569 0.34327 0.35243 0.35550 0.35864 0.36472 0.36934 0.37204 0.37763 0.37845 0.38693 0.39236 0.39824 0.40455 0.40607 0.40858 0.41723 0.42028 0.43025 0.43586 0.43996 0.44688 0.45393 0.45910 0.46511 0.47760 0.48311 0.49269 0.49377 0.51326 0.51685 0.52722 0.53331 0.54488 0.57217 0.57957 0.58036 0.60334 0.60817 0.61961 0.62061 0.63055 0.64210 0.65921 0.66083 0.67788 0.69716 0.71130 0.72525 0.73955 0.74987 0.75883 0.78760 0.79418 0.81182 0.83684 0.85360 0.87070 0.90039 0.91131 0.91955 0.93871 0.94612 0.96214 0.97906 0.99570 1.00381 1.01473 1.02865 1.04473 1.04649 1.04683 1.07870 1.09175 1.10736 1.11233 1.12061 1.13061 1.14600 1.15903 1.17015 1.17845 1.19432 1.19596 1.24365 1.25951 1.29065 1.29876 1.31038 1.38676 1.40096 1.47262 1.48476 1.52304 1.56285 1.78628 22.28297 22.39409 22.51123 22.51638 22.52547 22.55647 22.56848 22.60116 22.62384 22.63415 22.66505 22.68265 22.69384 22.70377 22.72525 22.78027 22.79358 31.41217 31.53918 31.59380 41.56232 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 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22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13234 0.85936 0.94575 0.90235 1.05041 1.06689 1.31041 0.23385 0.29002 0.47928 1.15926 0.83095 0.83987 0.74056 0.94129 1.00198 1.13155 0.16680 0.20028 0.43266 1.15980 0.83016 0.88438 0.79777 0.89982 1.12367 0.88901 -0.06243 0.29940 0.30760 1.16007 0.82994 0.90817 0.82660 0.79734 1.10096 0.91885 -0.02832 0.23724 0.29808 1.17444 0.81380 0.75801 0.44462 0.91667 0.88257 0.76254 -0.09289 -0.14811 0.12687 1.17431 0.81381 0.74800 0.49620 0.88142 0.91066 0.82539 -0.02773 -0.15021 0.14247 1.17425 0.81419 0.72058 0.70615 0.90878 0.88402 0.88575 0.14711 0.14180 0.14730 1.17438 0.81385 0.77105 0.36297 0.93475 0.80065 0.82414 -0.09436 0.03867 0.21442 1.17439 0.81402 0.75264 0.55033 0.91151 0.91371 0.78767 0.03887 0.21418 0.24026 1.17438 0.81400 0.74980 0.55366 0.91567 0.90378 0.79360 0.05780 0.19653 0.22169 1.17439 0.81387 0.77757 0.39191 0.93016 0.81877 0.81709 -0.08844 0.17766 0.23675 1.17434 0.81383 0.75439 0.46332 0.89538 0.93038 0.78643 -0.09671 -0.29017 0.21319 1.17427 0.81435 0.72695 0.68777 0.91151 0.90028 0.88644 0.20618 0.21077 0.17919 1.17442 0.81413 0.75646 0.52804 0.93508 0.89421 0.77243 0.14241 0.02509 0.19572 1.17440 0.81414 0.75302 0.54035 0.92002 0.90150 0.78904 0.07793 0.06376 0.22299 1.17431 0.81394 0.74582 0.59858 0.91754 0.93764 0.77879 0.13014 0.19743 0.23291 1.17434 0.81405 0.74832 0.55853 0.91415 0.93687 0.77278 0.05903 0.17207 0.23981 1.17447 0.81395 0.77470 0.32065 0.94887 0.77362 0.80575 -0.13419 -0.02859 0.20395 1.17441 0.81410 0.75259 0.53854 0.93065 0.91984 0.75477 0.02149 0.06711 0.24519 1.17432 0.81412 0.74636 0.53537 0.92937 0.90412 0.80106 0.15979 0.03014 0.28478 1.17435 0.81432 0.74819 0.68599 0.71256 0.95939 0.96303 0.06622 0.22553 0.18822 0.51036 0.24804 0.51480 0.28214 0.51582 0.24716 0.51752 0.25737 0.51159 0.27924 0.51144 0.27248 0.50825 0.23125 0.48906 0.17474 0.51568 0.25328 0.51576 0.25191 0.50777 0.20494 0.51328 0.22440 0.51636 0.26112 0.51580 0.24315 0.51178 0.26871 0.51172 0.26832 0.51318 0.24272 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N N N 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 H -0.270643 -0.445220 -0.129186 -0.048939 0.361470 0.185683 -0.529936 0.159481 -0.397570 -0.380902 -0.049718 0.355615 -0.697712 -0.237980 -0.257159 -0.527096 -0.389958 0.346829 -0.218686 -0.379429 -0.537802 0.241603 0.203060 0.237019 0.225109 0.209167 0.216083 0.260498 0.336209 0.231031 0.232325 0.287288 0.262321 0.222516 0.241054 0.219511 0.219958 0.244105 0.00000 3.62703473e-01 1.11743672e-01 -9.02709014e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9219 0.2840 -0.2294 0.9916 -83.7237 -114.4280 -128.2141 8.2144 0.2083 2.2537 25.0649 -5.6394 -19.4255 8.2144 0.2083 2.2537 -86.9635 18.2838 0.6508 18.8282 -26.6451 18.7258 6.6729 2.3794 -3.0539 14.3326 -7482.6303 -1986.1671 -261.6723 278.1807 63.9395 116.2741 -5.4470 -4.7398 -6.7743 -1616.5332 -1693.0600 -396.9491 24.7962 -7.2717 37.0207 0 -896.2928822 5.473E-9 5.931E-5 18.6351228,-4.1927333,-14.4423895,6.1072342,0.1548668,1.6755826 C01 [X(C17H17N3O1)] 0.3627035 0.1117437 -0.0902709 @ -0.000034178 0.000162648 -0.000022358 0.000108711 0.000181522 0.000103763 -0.000063439 -0.000067332 0.000064622 0.000079114 -0.000022757 -0.000146935 -0.000012364 0.000051670 -0.000044776 0.000060668 -0.000049877 -0.000023290 -0.000000668 -0.000079995 0.000178373 0.000125968 -0.000004794 -0.000101439 -0.000022061 -0.000040369 0.000026734 -0.000039499 0.000009099 -0.000025291 -0.000217278 -0.000076371 0.000074171 -0.000092423 0.000008846 0.000002840 -0.000095442 0.000062198 -0.000070625 0.000026313 -0.000013445 -0.000032624 -0.000012790 0.000025803 0.000014788 -0.000001069 0.000045569 -0.000012578 0.000055708 -0.000010606 0.000004421 -0.000014329 -0.000222015 0.000025871 -0.000018100 0.000005028 0.000004456 -0.000022986 0.000023871 -0.000006193 0.000143112 -0.000016104 0.000001312 -0.000010630 0.000049395 -0.000040304 0.000048590 -0.000025744 -0.000066713 0.000001386 -0.000003738 -0.000011833 0.000010249 0.000031743 0.000010342 0.000050994 -0.000041850 0.000019237 0.000020728 -0.000000981 -0.000007768 0.000011484 0.000014956 0.000023998 0.000014892 0.000020060 0.000044129 0.000013882 -0.000011124 0.000009127 -0.000000255 0.000010134 0.000015563 0.000007150 -0.000020348 0.000002493 -0.000017013 0.000021216 -0.000003943 0.000001266 0.000014282 -0.000004099 -0.000019293 0.000011009 -0.000003650 -0.000020778 0.000000587 -0.000010831 -0.000022552 0.000000660 0.000005436 -0.000043067 -0.000042845 0.000003574 262.20139999999986 AuxInfo=1/0/N:13,21,7,14,15,19,9,17,20,10,16,5,12,18,6,11,8,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:38ONN2N2C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s2s3s6;s5;s6;s3s4;s11;s7;s9;s10s14;s12;s12;s1s16;s17;s18s19;s1;s7;s7;s9;s10;s13;s13;s13;s2;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2150 CBGUSER 000122000 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H17N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.20139999999986 0 1 AuxInfo=1/0/N:13,21,7,14,15,19,9,17,20,10,16,5,12,18,6,11,8,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:38ONN2N2C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s2s3s6;s5;s6;s3s4;s11;s7;s9;s10s14;s12;s12;s1s16;s17;s18s19;s1;s7;s7;s9;s10;s13;s13;s13;s2;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6632.inp" -scrdir="/scratch/" chk=000122000-Freq.chk nprocshared=12 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 000122000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 14 14 14 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 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000060 0.008683 0.003093 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.077012e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1511.5572773299 244 572 244 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.20139999999986 AuxInfo=1/0/N:13,21,7,14,15,19,9,17,20,10,16,5,12,18,6,11,8,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:38ONN2N2C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s2s3s6;s5;s6;s3s4;s11;s7;s9;s10s14;s12;s12;s1s16;s17;s18s19;s1;s7;s7;s9;s10;s13;s13;s13;s2;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.971352 0.000000 5.115632 2.222969 0.000000 6.131399 1.389421 2.320864 0.000000 7.597945 3.778710 3.163992 4.818148 0.000000 7.535316 2.516089 2.559908 3.701960 1.431919 0.000000 6.599933 4.382915 3.052027 5.083819 1.521686 2.605542 0.000000 6.473825 1.390951 1.359849 2.300977 2.547581 1.472873 3.071402 0.000000 8.897538 4.920279 4.557994 6.087966 1.419521 2.441558 2.527159 3.816622 0.000000 8.780357 2.955721 3.742404 4.300486 2.470171 1.426248 3.894594 2.482974 2.798340 0.000000 4.867623 2.144148 1.397298 1.373154 4.459354 3.637102 4.370353 2.185540 5.840174 4.590228 0.000000 3.689396 3.572661 2.525763 2.497127 5.663790 5.011343 5.279006 3.604955 7.071678 6.026060 1.470768 0.000000 5.949616 5.129367 3.349066 5.640560 2.551335 3.455899 1.553465 3.754679 3.358831 4.677402 4.676519 5.324465 0.000000 9.968290 5.162105 5.314049 6.468886 2.478846 2.842425 3.846715 4.313442 1.410162 2.434457 6.475423 7.819861 4.611410 0.000000 9.915670 4.341033 4.982736 5.699058 2.867037 2.470988 4.386888 3.791085 2.440249 1.407137 5.946011 7.364801 5.159580 1.413842 0.000000 2.379661 4.609784 2.934797 3.761054 5.822354 5.477148 5.125871 4.252418 7.209605 6.650517 2.489928 1.412819 4.847889 8.132683 7.888667 0.000000 4.232761 4.274533 3.809496 2.940069 6.935094 6.146885 6.632336 4.683730 8.333475 7.014234 2.514427 1.423592 6.745937 8.987499 8.399827 2.456149 0.000000 1.405775 5.932719 4.349214 4.943221 7.185073 6.889479 6.378497 5.660737 8.558804 8.058662 3.788932 2.447799 5.974292 9.519648 9.296705 1.414494 2.830159 0.000000 3.761176 5.668225 4.968878 4.345309 8.099378 7.420949 7.627292 5.980349 9.510969 8.350479 3.795135 2.443735 7.580164 10.246635 9.722709 2.820715 1.406185 2.440438 0.000000 2.496938 6.387999 5.205127 5.190452 8.226916 7.759096 7.537528 6.407498 9.629742 8.827420 4.310106 2.839392 7.268391 10.503160 10.141048 2.458642 2.458819 1.417035 1.416330 0.000000 1.463822 8.327748 6.552475 7.390913 9.053938 8.994847 8.018611 7.906255 10.344116 10.229364 6.195236 4.898822 7.329579 11.427213 11.374840 3.720152 5.134612 2.452622 4.298777 2.883652 0.000000 5.936020 3.897397 2.467274 4.388767 2.174310 2.776303 1.102849 2.725516 3.401885 4.174585 3.620433 4.447387 2.164714 4.613602 4.925186 4.353815 5.754609 5.600716 6.733504 6.687365 7.348566 0.000000 7.286106 5.285890 4.087625 6.018682 2.150011 3.434387 1.106977 4.046482 2.637895 4.586793 5.346833 6.205861 2.183264 4.027895 4.832375 5.990727 7.534672 7.168825 8.486822 8.345666 8.653827 1.786821 0.000000 9.180497 5.877785 5.264193 6.972779 2.165252 3.431521 2.687539 4.705008 1.096792 3.895129 6.595522 7.724308 3.378659 2.171260 3.432493 7.701246 9.037210 8.989397 10.142798 10.140747 10.594095 3.681797 2.390546 0.000000 8.969138 2.653324 3.953342 3.948528 3.462404 2.187047 4.786077 2.679888 3.894488 1.096919 4.503052 5.936823 5.494914 3.423859 2.162701 6.740357 6.753315 8.118373 8.119880 8.739878 10.385413 4.907045 5.558964 4.991234 0.000000 6.837623 5.832375 4.237848 6.479623 2.801953 3.840927 2.210616 4.443743 3.152244 4.838154 5.598697 6.307933 1.105524 4.321925 5.048157 5.837128 7.726870 6.937841 8.572759 8.247389 8.180352 3.097328 2.565744 2.990756 5.725786 0.000000 5.469152 5.859833 3.894235 6.189630 3.504198 4.427562 2.196635 4.539004 4.290060 5.715532 5.087672 5.477611 1.105415 5.611002 6.220322 4.761090 6.882395 5.707186 7.551789 7.063447 6.768505 2.508647 2.501074 4.135600 6.513991 1.791485 0.000000 5.352338 4.614642 2.708316 4.996593 2.835561 3.289457 2.189562 3.295849 3.838120 4.485004 3.973841 4.571652 1.102771 4.907244 5.176944 4.119465 5.985320 5.278277 6.819234 6.540068 6.759853 2.486089 3.095471 4.112303 5.132548 1.796674 1.787593 0.000000 7.966191 1.017703 3.214951 2.084248 4.201129 2.868458 5.028146 2.180244 5.144311 2.854967 3.110430 4.487479 5.903624 5.141418 4.147184 5.595439 5.018178 6.890663 6.424296 7.256155 9.305421 4.625832 5.843650 6.157273 2.320017 6.520562 6.693755 5.460567 0.000000 10.954825 6.230301 6.394791 7.551726 3.464742 3.937880 4.704342 5.408874 2.177240 3.431011 7.569856 8.907032 5.394512 1.095512 2.182106 9.183597 10.082407 10.559981 11.337188 11.571530 12.407259 5.546466 4.707022 2.500311 4.332115 4.943423 6.346569 5.784043 6.148772 0.000000 10.864130 4.989032 5.896508 6.348211 3.962064 3.460518 5.481753 4.656701 3.437461 2.174046 6.747856 8.182424 6.212947 2.184610 1.095114 8.791375 9.130838 10.194899 10.478324 10.975996 12.315772 6.004763 5.905365 4.343050 2.488017 6.042583 7.285642 6.183434 4.619825 2.523191 0.000000 2.574663 4.621807 2.586088 4.077795 5.092690 4.960687 4.268498 3.943324 6.433798 6.219605 2.706614 2.178860 3.825637 7.444646 7.352365 1.093387 3.449214 2.175884 3.914092 3.446317 4.035081 3.610880 5.118110 6.837374 6.467441 4.805033 3.692700 3.132933 5.637884 8.459098 8.309209 0.000000 5.325793 3.988789 4.122629 2.599976 7.129448 6.177494 7.027098 4.710786 8.487250 6.871268 2.727341 2.179697 7.309151 9.000406 8.275407 3.442014 1.093734 3.923828 2.183044 3.454315 6.208922 6.159072 7.933937 9.276083 6.471207 8.262711 7.564372 6.560860 4.553480 10.092196 8.914572 4.346842 0.000000 4.659472 6.378906 5.937271 5.004889 9.068898 8.315365 8.653673 6.852900 10.475903 9.164276 4.680307 3.437967 8.657720 11.155087 10.556165 3.916474 2.169174 3.431011 1.095767 2.171778 4.953592 7.739869 9.507012 11.141581 8.845714 9.649516 8.641476 7.891685 7.034709 12.249659 11.259936 5.009844 2.515381 0.000000 2.788909 7.476006 6.278087 6.259511 9.262556 8.836009 8.508038 7.496208 10.658767 9.913985 5.403948 3.933202 8.167614 11.560978 11.221411 3.456510 3.443168 2.194584 2.177182 1.093900 2.580905 7.663335 9.278370 11.131816 9.825249 9.130642 7.875430 7.458360 8.332897 12.622914 12.059501 4.358658 4.350717 2.492165 0.000000 2.134139 8.608890 6.951821 7.601678 9.498890 9.427966 8.429889 8.283206 10.819460 10.684989 6.480575 5.132691 7.904737 11.922571 11.861315 4.093248 5.188523 2.778167 4.224617 2.869537 1.107792 7.659543 9.007375 11.067965 10.829177 8.822770 7.313031 7.405666 9.555898 12.918101 12.812707 4.535818 6.219436 4.746336 2.372599 0.000000 2.133918 8.603742 6.946532 7.598123 9.597076 9.415776 8.678244 8.277043 10.895950 10.567846 6.476414 5.129226 7.941914 11.899799 11.749112 4.089647 5.186205 2.776994 4.224128 2.870405 1.107802 8.033588 9.397746 11.215828 10.630053 8.754149 7.479629 7.256015 9.560657 12.893663 12.638712 4.530828 6.216959 4.746739 2.376827 1.809320 0.000000 2.047246 9.006793 7.084758 8.176921 9.322088 9.412183 8.192243 8.443798 10.541182 10.682505 6.912990 5.720398 7.367165 11.683006 11.747498 4.426638 6.114391 3.329380 5.365188 3.956612 1.099902 7.617145 8.747007 10.688910 10.926374 8.137054 6.692609 6.884592 10.006216 12.615409 12.716144 4.501760 7.201611 6.050142 3.674561 1.804735 1.804714 0.000000 C17H17N3O 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 0 262.20139999999986 AuxInfo=1/0/N:13,21,7,14,15,19,9,17,20,10,16,5,12,18,6,11,8,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:38ONN2N2C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s2s3s6;s5;s6;s3s4;s11;s7;s9;s10s14;s12;s12;s1s16;s17;s18s19;s1;s7;s7;s9;s10;s13;s13;s13;s2;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6609635 0.1445908 0.1208864 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= 12880 NPrTT= 66195 LenC2= 10898 LenP2D= 34566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.43D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 233 233 233 233 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -895.982146604672 -896.018595676491 -0.036449071818 -896.194498010046 -0.175902333556 -895.612600664882 0.581897345165 -896.232988538416 -0.620387873534 -896.290857114913 -0.057868576497 -896.292682978404 -0.001825863491 -896.292831430367 -0.000148451963 -896.292852729403 -0.000021299036 -896.292858421653 -0.000005692250 -896.292881572679 -0.000023151026 -896.292881692518 -0.000000119840 -896.292881751942 -0.000000059424 -896.292881976116 -0.000000224174 -896.292881992610 -0.000000016494 -896.292881992826 -0.000000000216 -896.292881992892 -0.000000000065 -896.292881992873 0.000000000019 -896.292881993 18 8.918562142654e+02 -5.108845225287e+03 1.809138851699e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454275965. IVT= 202030 IEndB= 202030 NGot= 2818572288 MDV= 2371649264 LenX= 2371649264 LenY= 2371589287 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085280. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 6.79D+02 1.15D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 2.16D+02 2.99D+00. 114 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.22D+00 9.50D-02. 114 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 7.64D-04 1.91D-03. 83 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.10D-07 2.96D-05. 12 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 9.65D-12 2.47D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 2.14D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 553 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.978 -3.652 222.017 -7.739 4.555 103.297 562.389 -2.248 476.932 -19.714 11.331 169.798 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2674.700S 2017-08-27T19:41:55.000+02:00 -18.78711 -14.08182 -14.03403 -13.99870 -9.98244 -9.95969 -9.95701 -9.94746 -9.93442 -9.92488 -9.92081 -9.91710 -9.91588 -9.91543 -9.91044 -9.90407 -9.90297 -9.89539 -9.89428 -9.89129 -9.87248 -0.99372 -0.96250 -0.82756 -0.80050 -0.77826 -0.76051 -0.71369 -0.69397 -0.68194 -0.67938 -0.65378 -0.62754 -0.59794 -0.58603 -0.56407 -0.55820 -0.53776 -0.52435 -0.51271 -0.49390 -0.47019 -0.45585 -0.42921 -0.42819 -0.42616 -0.41394 -0.41021 -0.40833 -0.39758 -0.38719 -0.38208 -0.37062 -0.36883 -0.36407 -0.35333 -0.33599 -0.33003 -0.32160 -0.31868 -0.31469 -0.31106 -0.29143 -0.29038 -0.28834 -0.27494 -0.27376 -0.26748 -0.25968 -0.23023 -0.22555 -0.22087 -0.20260 -0.18751 -0.07427 -0.05806 -0.04612 -0.02524 0.00106 0.03533 0.04654 0.04942 0.08777 0.09340 0.09480 0.10036 0.11322 0.11719 0.11956 0.12387 0.12834 0.13502 0.14096 0.14540 0.14944 0.15651 0.16026 0.17123 0.17233 0.17726 0.18087 0.18481 0.19005 0.19652 0.20316 0.20788 0.21107 0.22064 0.22613 0.23453 0.23917 0.24198 0.25011 0.25768 0.26059 0.27267 0.27473 0.27551 0.28114 0.28956 0.29419 0.29967 0.30562 0.31108 0.31690 0.32434 0.32618 0.33568 0.34327 0.35243 0.35550 0.35864 0.36472 0.36934 0.37204 0.37763 0.37845 0.38693 0.39236 0.39825 0.40455 0.40607 0.40858 0.41723 0.42028 0.43025 0.43586 0.43996 0.44688 0.45393 0.45910 0.46511 0.47759 0.48311 0.49269 0.49377 0.51326 0.51685 0.52722 0.53331 0.54488 0.57217 0.57957 0.58037 0.60334 0.60817 0.61961 0.62061 0.63055 0.64210 0.65921 0.66083 0.67788 0.69716 0.71130 0.72525 0.73955 0.74987 0.75883 0.78760 0.79418 0.81182 0.83684 0.85360 0.87070 0.90039 0.91131 0.91955 0.93871 0.94612 0.96214 0.97906 0.99570 1.00381 1.01472 1.02866 1.04473 1.04649 1.04683 1.07870 1.09176 1.10736 1.11233 1.12061 1.13061 1.14600 1.15903 1.17015 1.17845 1.19432 1.19596 1.24366 1.25951 1.29065 1.29876 1.31039 1.38676 1.40096 1.47262 1.48476 1.52304 1.56285 1.78628 22.28297 22.39409 22.51123 22.51637 22.52547 22.55647 22.56848 22.60116 22.62384 22.63415 22.66505 22.68265 22.69384 22.70377 22.72525 22.78027 22.79358 31.41217 31.53918 31.59380 41.56232 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N N N 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 H -0.270641 -0.445212 -0.129197 -0.048939 0.361484 0.185684 -0.529944 0.159481 -0.397582 -0.380901 -0.049708 0.355613 -0.697714 -0.237979 -0.257157 -0.527109 -0.389944 0.346818 -0.218688 -0.379419 -0.537805 0.241600 0.203061 0.237021 0.225111 0.209167 0.216084 0.260499 0.336208 0.231030 0.232323 0.287292 0.262315 0.222517 0.241054 0.219512 0.219959 0.244106 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N N C C C C C C C C C C C C C C C C C -0.270641 -0.109004 -0.129197 -0.048939 0.361484 0.185684 -0.085283 0.159481 -0.160561 -0.155790 -0.049708 0.355613 -0.011964 -0.006948 -0.024834 -0.239817 -0.127629 0.346818 0.003829 -0.138365 0.145773 0.00000 3.63050298e-01 -1.10453889e-01 9.03829943e-02 3.41978092e+02 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