Gaussian 09 GINC-KIMIK2077 CBGUSER 000053466 EM64L-G09RevD.01 17-May-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 266.19009999999986 0 1 AuxInfo=1/0/N:21,19,16,17,15,13,18,11,12,20,10,7,9,14,6,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:34OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s3;;s4s5s7;s6;s3s5;s6;s7;s7;s1s12;s9;s11;s13;s14s17;s15s16;s2s9;s1;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20323.inp" -scrdir="/scratch/" chk=000053466.chk nprocshared=4 mem=3GB #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 000053466 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 16 16 14 14 14 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 15.9949146 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 5 5 6 6 7 7 7 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 21 21 21 14 21 20 4 6 10 8 8 10 9 11 8 12 13 15 20 22 16 23 14 24 17 25 18 19 26 19 27 18 28 29 30 31 32 33 34 1.3612 1.4268 1.2318 1.3416 1.3898 1.3601 1.3342 1.3651 1.3128 1.3927 1.3927 1.4359 1.3949 1.395 1.395 1.4586 1.0816 1.3949 1.0867 1.3949 1.0878 1.3948 1.0872 1.3949 1.3949 1.0871 1.3947 1.0862 1.3948 1.0863 1.0846 1.0861 1.101 1.0953 1.0953 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 6 3 8 3 3 9 8 8 12 4 4 5 6 6 15 3 3 5 6 6 16 7 7 14 7 7 17 1 1 12 9 9 19 11 11 19 13 13 18 14 14 17 15 15 16 2 2 9 1 1 1 32 32 33 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 6 10 10 8 10 9 11 11 12 13 13 5 7 7 15 20 20 5 22 22 16 23 23 14 24 24 17 25 25 12 18 18 19 26 26 19 27 27 18 28 28 17 29 29 16 30 30 9 31 31 32 33 34 33 34 34 117.0741 121.7326 111.2164 127.051 100.9084 102.3591 120.919 118.7596 120.3215 120.0139 119.9895 119.9966 115.8536 122.5827 121.5636 119.8312 121.8099 118.3589 109.6625 124.9152 125.414 119.8409 122.2642 117.8859 120.0005 121.7114 118.2881 120.0021 121.7605 118.2375 120.0303 119.9752 119.9946 120.0028 121.1855 118.8112 120.0017 120.0274 119.9705 119.9984 119.9552 120.0464 120.0079 123.8549 116.1372 120.0019 120.0083 119.9897 122.9258 118.7728 118.0176 111.5527 111.5582 107.1675 112.2746 106.9687 106.9639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 14 14 14 6 10 4 4 10 10 4 4 6 6 3 3 10 10 8 8 3 3 11 11 3 3 9 9 12 12 13 13 8 8 13 13 8 8 12 12 6 6 20 20 6 6 15 15 6 6 23 23 7 7 24 24 7 7 25 25 1 1 12 12 9 9 26 26 11 11 27 27 13 13 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 21 21 21 4 4 6 6 6 6 10 10 10 10 8 8 8 8 10 10 9 9 9 9 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 20 20 20 20 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 18 12 18 32 33 34 8 8 9 11 9 11 5 22 5 22 5 7 4 7 3 22 15 20 15 20 16 23 16 23 4 5 4 5 14 24 14 24 17 25 17 25 19 26 19 26 2 31 2 31 19 27 19 27 1 18 1 18 18 28 18 28 17 29 17 29 16 30 16 30 15 30 15 30 14 29 14 29 179.9631 -0.003 63.2372 -63.2216 -179.9908 179.9862 0.0063 30.0466 -149.9805 -149.9768 29.9961 0.011 -178.9862 -179.9677 1.0351 -0.0219 179.9546 0.0287 -179.9481 -0.0223 178.9687 179.9656 -0.0028 -0.0069 -179.9753 -179.9642 1.1509 0.0089 -178.876 0.0323 -179.9925 179.9969 -0.0279 179.9646 -0.0465 0.0001 179.989 -179.9647 0.028 -0.0001 179.9925 -0.0006 -179.7431 179.9688 0.2264 -150.0612 36.1404 29.97 -143.8284 -0.0034 -179.761 178.9298 -0.8278 -179.9715 -0.0055 0.0392 -179.9947 0.0056 179.9952 -179.9873 0.0023 179.977 -0.0298 0.0109 -179.9959 0.0061 179.998 179.7547 -0.2534 -0.0041 -179.996 179.7537 -0.2382 -0.011 179.9953 179.9994 0.0057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 9838 LenP2D= 31729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.64D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00342 0.01107 0.01342 0.01614 0.01870 0.01989 0.02026 0.02053 0.02068 0.02114 0.02146 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02163 0.02165 0.02169 0.02171 0.02204 0.02252 0.02478 0.04145 0.05507 0.07391 0.09866 0.10704 0.14037 0.15408 0.15986 0.15993 0.15996 0.16000 0.16000 0.16001 0.16001 0.16012 0.16032 0.16073 0.16158 0.21568 0.22014 0.22033 0.22521 0.22659 0.23176 0.23521 0.24104 0.24200 0.24841 0.24953 0.25016 0.25059 0.26793 0.32241 0.33293 0.34103 0.34205 0.34335 0.35076 0.35136 0.35153 0.35212 0.35245 0.35257 0.35298 0.35601 0.35809 0.36589 0.37365 0.39507 0.41209 0.42187 0.42379 0.42963 0.44319 0.44879 0.45955 0.46380 0.46482 0.46489 0.46564 0.46631 0.46804 0.49155 0.49564 0.51602 0.53001 0.54466 0.56880 0.65831 0.90442 RFO step: Lambda=-3.36967423D-07. 1 2 0.00096861 0.00000072 0.00000061 0.00000056 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 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 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 2.65192 2.76674 2.38450 2.65922 2.70627 2.62838 2.58650 2.65826 2.53777 2.69740 2.67757 2.77692 2.67240 2.68822 2.68638 2.83142 2.05256 2.66283 2.06888 2.67174 2.06688 2.65899 2.06622 2.68081 2.65736 2.07057 2.67590 2.06949 2.67436 2.07036 2.06732 2.06845 2.09435 2.09322 2.09325 2.07834 2.05303 2.13717 1.90724 2.23784 1.79176 1.81442 2.13706 2.04791 2.09821 2.10390 2.08257 2.09672 1.98487 2.15065 2.14766 2.06508 2.16602 2.05109 1.92647 2.15797 2.19798 2.09942 2.08941 2.09371 2.09140 2.11038 2.08139 2.08364 2.07808 2.12147 2.00821 2.17217 2.10281 2.12172 2.03914 2.12222 2.09742 2.08575 2.09975 2.11415 2.08927 2.07976 2.07765 2.11556 2.08997 2.08430 2.10039 2.09850 2.13168 2.11268 2.03878 1.94449 1.94432 1.83367 1.91229 1.91365 1.91391 -3.13879 0.00347 1.06700 -1.07429 3.13784 3.09665 -0.00202 0.68863 -2.45433 -2.50454 0.63568 -0.00187 -3.10351 -3.09735 0.08418 0.00522 -3.13583 -0.00642 3.13464 0.00478 3.10530 -3.13232 0.05863 0.01068 -3.08155 -3.13329 0.04706 0.00696 -3.09587 0.01358 -3.12742 -3.12897 0.01321 3.14145 0.00284 0.00083 -3.13778 -3.14142 0.00073 -0.00078 3.14136 -0.01674 3.13971 3.07877 -0.04797 -3.13864 0.01289 0.05195 -3.07971 -0.01907 -3.13643 3.08367 -0.03369 -3.14134 -0.00038 -0.00267 3.13829 0.00028 -3.14108 3.14131 -0.00006 3.14078 -0.00048 -0.00012 -3.14137 0.00498 -3.14006 3.13101 -0.01402 0.01313 -3.12502 3.13029 -0.00786 0.00017 3.14142 3.14153 -0.00039 0.00015 0.00009 -0.00013 -0.00007 -0.00003 -0.00006 -0.00002 -0.00004 -0.00007 -0.00013 -0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00007 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00005 -0.00001 -0.00002 -0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00006 -0.00002 0.00002 0.00000 0.00001 0.00004 -0.00009 0.00005 0.00005 0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00009 0.00008 -0.00002 -0.00002 0.00004 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00008 -0.00003 0.00008 0.00003 -0.00004 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00014 -0.00001 0.00020 -0.00007 -0.00005 -0.00007 0.00008 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00014 -0.00019 0.00006 0.00010 -0.00012 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00009 -0.00004 -0.00005 0.00000 0.00007 -0.00009 -0.00001 0.00005 -0.00004 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00011 0.00013 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00008 -0.00009 0.00006 0.00006 0.00006 0.00044 0.00111 -0.00037 -0.00025 -0.00119 -0.00106 -0.00048 -0.00038 0.00025 0.00036 -0.00140 -0.00048 0.00114 0.00023 -0.00036 -0.00046 0.00025 0.00067 0.00012 0.00053 -0.00022 -0.00023 -0.00009 -0.00011 -0.00045 0.00055 -0.00053 0.00047 -0.00006 -0.00005 0.00002 0.00003 0.00006 0.00007 -0.00002 0.00000 -0.00002 -0.00011 -0.00040 -0.00049 0.00073 0.00069 0.00114 0.00110 -0.00003 -0.00009 -0.00002 -0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00010 -0.00003 -0.00001 0.00006 0.00013 0.00005 0.00018 0.00011 0.00002 0.00001 0.00000 0.00000 0.00011 0.00003 -0.00013 -0.00035 0.00008 0.00000 0.00010 -0.00015 -0.00007 -0.00022 -0.00003 -0.00004 -0.00002 0.00006 0.00007 -0.00007 -0.00001 0.00002 -0.00003 -0.00003 -0.00002 -0.00005 -0.00001 -0.00006 -0.00006 0.00001 0.00000 -0.00002 -0.00005 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00003 -0.00009 0.00020 -0.00006 -0.00010 0.00021 0.00014 -0.00028 0.00014 0.00014 0.00005 -0.00003 -0.00003 -0.00025 0.00011 0.00014 -0.00002 -0.00026 0.00028 -0.00004 -0.00022 0.00027 -0.00010 -0.00010 0.00020 -0.00007 0.00000 0.00007 0.00006 -0.00015 0.00009 0.00006 -0.00015 0.00009 -0.00007 -0.00008 0.00015 -0.00002 0.00000 0.00002 -0.00005 0.00005 0.00000 0.00000 -0.00014 0.00014 0.00007 -0.00006 0.00000 0.00017 -0.00016 -0.00001 -0.00002 -0.00002 -0.00001 -0.00005 0.00006 0.00005 0.00019 0.00019 -0.00023 -0.00014 -0.00018 0.00096 0.00011 0.00024 0.00057 0.00127 0.00160 0.00023 -0.00015 -0.00069 -0.00108 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2.76691 2.38436 2.65907 2.70628 2.62833 2.58653 2.65819 2.53768 2.69717 2.67752 2.77686 2.67235 2.68828 2.68642 2.83135 2.05256 2.66282 2.06885 2.67171 2.06685 2.65889 2.06621 2.68076 2.65729 2.07057 2.67589 2.06947 2.67431 2.07034 2.06727 2.06843 2.09437 2.09319 2.09322 2.07828 2.05308 2.13719 1.90723 2.23784 1.79186 1.81454 2.13678 2.04804 2.09837 2.10396 2.08251 2.09672 1.98472 2.15072 2.14775 2.06506 2.16583 2.05128 1.92642 2.15779 2.19821 2.09929 2.08933 2.09391 2.09134 2.11039 2.08145 2.08368 2.07792 2.12159 2.00816 2.17215 2.10287 2.12164 2.03906 2.12238 2.09742 2.08575 2.09976 2.11411 2.08931 2.07976 2.07766 2.11544 2.09008 2.08436 2.10034 2.09848 2.13184 2.11256 2.03874 1.94446 1.94428 1.83365 1.91226 1.91372 1.91398 -3.13868 0.00357 1.06682 -1.07436 3.13772 3.09805 -0.00080 0.68850 -2.45400 -2.50445 0.63623 -0.00212 -3.10405 -3.09780 0.08346 0.00341 -3.13635 -0.00472 3.13504 0.00396 3.10476 -3.13187 0.05934 0.01066 -3.08132 -3.13354 0.04698 0.00717 -3.09551 0.01308 -3.12651 -3.12956 0.01404 3.14143 0.00278 0.00088 -3.13777 -3.14137 0.00077 -0.00081 3.14133 -0.01689 3.13950 3.07837 -0.04842 -3.13801 0.01362 0.05284 -3.07871 -0.01929 -3.13661 3.08328 -0.03404 -3.14137 -0.00041 -0.00268 3.13828 0.00027 -3.14108 3.14130 -0.00005 3.14077 -0.00046 -0.00013 -3.14136 0.00511 -3.13984 3.13120 -0.01375 0.01319 -3.12505 3.13031 -0.00793 0.00020 3.14144 3.14154 -0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000032 0.004738 0.000969 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.900146e-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 1 1 2 3 3 3 4 5 5 6 6 7 7 7 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 21 21 21 14 21 20 4 6 10 8 8 10 9 11 8 12 13 15 20 22 16 23 14 24 17 25 18 19 26 19 27 18 28 29 30 31 32 33 34 1.4033 1.4641 1.2618 1.4072 1.4321 1.3909 1.3687 1.4067 1.3429 1.4274 1.4169 1.4695 1.4142 1.4225 1.4216 1.4983 1.0862 1.4091 1.0948 1.4138 1.0937 1.4071 1.0934 1.4186 1.4062 1.0957 1.416 1.0951 1.4152 1.0956 1.094 1.0946 1.1083 1.1077 1.1077 1.0998 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 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 14 4 4 6 3 8 3 3 9 8 8 12 4 4 5 6 6 15 3 3 5 6 6 16 7 7 14 7 7 17 1 1 12 9 9 19 11 11 19 13 13 18 14 14 17 15 15 16 2 2 9 1 1 1 32 32 33 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 6 10 10 8 10 9 11 11 12 13 13 5 7 7 15 20 20 5 22 22 16 23 23 14 24 24 17 25 25 12 18 18 19 26 26 19 27 27 18 28 28 17 29 29 16 30 30 9 31 31 32 33 34 33 34 34 117.6299 122.451 109.2765 128.2189 102.6605 103.9584 122.4447 117.3364 120.2188 120.5446 119.3223 120.1331 113.7248 123.2231 123.052 118.3205 124.1035 117.5186 110.3785 123.6423 125.9351 120.2876 119.7144 119.9607 119.8287 120.9161 119.255 119.3836 119.0651 121.5513 115.0619 124.4559 120.4821 121.5658 116.8344 121.5942 120.1734 119.5049 120.3071 121.1318 119.7066 119.1616 119.0407 121.2126 119.7467 119.4215 120.3433 120.2349 122.1365 121.0477 116.8133 111.4112 111.4011 105.0616 109.5663 109.644 109.659 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 14 14 14 6 10 4 4 10 10 4 4 6 6 3 3 10 10 8 8 3 3 11 11 3 3 9 9 12 12 13 13 8 8 13 13 8 8 12 12 6 6 20 20 6 6 15 15 6 6 23 23 7 7 24 24 7 7 25 25 1 1 12 12 9 9 26 26 11 11 27 27 13 13 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 14 14 21 21 21 4 4 6 6 6 6 10 10 10 10 8 8 8 8 10 10 9 9 9 9 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 20 20 20 20 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 12 18 32 33 34 8 8 9 11 9 11 5 22 5 22 5 7 4 7 3 22 15 20 15 20 16 23 16 23 4 5 4 5 14 24 14 24 17 25 17 25 19 26 19 26 2 31 2 31 19 27 19 27 1 18 1 18 18 28 18 28 17 29 17 29 16 30 16 30 15 30 15 30 14 29 14 -179.8391 0.1988 61.1346 -61.552 179.785 177.4251 -0.1155 39.4558 -140.6227 -143.4995 36.422 -0.1069 -177.8183 -177.4652 4.8234 0.2991 -179.6699 -0.3676 179.6014 0.2737 177.9205 -179.469 3.3595 0.6117 -176.5598 -179.5245 2.6961 0.3988 -177.3805 0.7781 -179.1881 -179.277 0.7569 179.9921 0.1627 0.0476 -179.7818 -179.9901 0.0417 -0.0449 179.9869 -0.9589 179.8919 176.4005 -2.7488 -179.831 0.7383 2.9766 -176.4542 -1.0925 -179.7039 176.6814 -1.9301 -179.9853 -0.0215 -0.1531 179.8107 0.0163 -179.9708 179.9836 -0.0034 179.9532 -0.0273 -0.0069 -179.9875 0.2852 -179.912 179.3939 -0.8033 0.7523 -179.0507 179.3525 -0.4505 0.0095 179.9903 179.9966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 266.19009999999986 AuxInfo=1/0/N:21,19,16,17,15,13,18,11,12,20,10,7,9,14,6,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:34OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s3;;s4s5s7;s6;s3s5;s6;s7;s7;s1s12;s9;s11;s13;s14s17;s15s16;s2s9;s1;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.247916 0.000000 6.420347 4.025778 0.000000 5.087435 3.637076 1.341562 0.000000 6.070151 5.790073 2.185212 2.287411 0.000000 7.350016 3.575317 1.389836 2.385953 3.530902 0.000000 3.658946 5.489119 3.458750 2.430104 2.444873 4.746262 0.000000 4.839050 4.858912 2.063358 1.334240 1.365113 3.408358 1.435896 0.000000 7.281119 2.366029 2.420804 2.875963 4.560349 1.392674 5.267838 4.118444 0.000000 6.907673 5.324335 1.360120 2.229438 1.312849 2.461611 3.468225 2.086695 3.661540 0.000000 8.592560 4.747848 2.394515 3.585074 4.192832 1.392664 5.806093 4.409640 2.416071 2.943517 0.000000 2.387251 5.057772 4.139564 2.853374 3.705931 5.220707 1.394901 2.451799 5.420637 4.524599 6.415264 0.000000 4.150938 6.849468 4.491229 3.684061 2.848073 5.856051 1.394959 2.451548 6.518873 4.115231 6.783792 2.416048 0.000000 1.361168 6.149437 5.524165 4.247869 4.860460 6.614366 2.416047 3.729441 6.764686 5.815599 7.804381 1.394904 2.789770 0.000000 8.480311 2.857474 3.689958 4.248296 5.856673 2.412101 6.651254 5.494993 1.394953 4.837121 2.789688 6.744710 7.907563 8.064245 0.000000 9.629723 5.010831 3.672783 4.757036 5.575278 2.412156 7.085139 5.716470 2.789856 4.319195 1.394891 7.567201 8.127303 8.954229 2.415915 0.000000 3.658457 7.690820 5.792289 4.845023 4.242765 7.126444 2.416032 3.729207 7.672819 5.503041 8.109944 2.789784 1.394806 2.416027 9.059194 9.432237 0.000000 2.386571 7.389105 6.222728 5.070466 5.075072 7.450740 2.789691 4.225587 7.778443 6.222974 8.556528 2.415960 2.415844 1.394883 9.127956 9.799405 1.394793 0.000000 9.579868 4.233297 4.174927 5.022636 6.280391 2.785257 7.447354 6.168681 2.416143 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13221 0.85947 0.93946 0.88059 1.05658 1.11254 1.30493 0.19820 0.29081 0.46389 1.13251 0.85918 0.97732 0.85765 1.21206 1.08050 1.08596 0.41023 0.19893 0.37140 1.15916 0.83086 0.84339 0.67303 0.98910 1.00395 1.12462 0.06089 0.10773 0.40373 1.15990 0.82995 0.89821 0.84455 0.83346 1.10383 0.94882 -0.05303 0.19564 0.28890 1.15976 0.83022 0.89226 0.74062 0.99282 1.07171 0.87793 0.01223 0.19377 0.28026 1.17424 0.81391 0.76645 0.26437 0.84444 0.93899 0.84918 -0.04404 -0.11845 0.13164 1.17427 0.81382 0.76069 0.37928 0.91502 0.93730 0.80064 -0.09600 -0.27642 0.19603 1.17427 0.81379 0.78212 0.34533 0.95215 0.84217 0.83005 -0.05002 0.18761 0.21977 1.17425 0.81384 0.75996 0.38708 0.93309 0.91278 0.81280 -0.02880 -0.12909 0.17168 1.17426 0.81409 0.77675 0.43116 0.93183 0.85952 0.83806 0.13510 0.13752 0.19161 1.17430 0.81405 0.75221 0.52238 0.92047 0.93208 0.80070 0.04210 0.18273 0.21899 1.17425 0.81396 0.74441 0.57705 0.92533 0.94016 0.79631 0.14681 0.17102 0.22843 1.17431 0.81402 0.74954 0.54971 0.92346 0.94632 0.77573 0.05986 0.18816 0.23149 1.17438 0.81393 0.77739 0.25875 0.96456 0.79243 0.81527 -0.15357 0.00235 0.18787 1.17437 0.81398 0.75780 0.54429 0.91327 0.94659 0.76321 0.04226 0.18018 0.20079 1.17439 0.81408 0.75809 0.52739 0.92852 0.92095 0.77100 0.08674 0.03298 0.21648 1.17437 0.81404 0.75259 0.53201 0.93897 0.92729 0.75850 0.03426 0.07444 0.23698 1.17427 0.81408 0.74913 0.51086 0.93970 0.91961 0.80351 0.16362 0.04260 0.27646 1.17437 0.81412 0.75668 0.52244 0.94150 0.91000 0.77674 0.13349 0.00665 0.19882 1.17455 0.81381 0.79652 0.46504 0.87446 0.87294 0.77446 0.15607 0.06345 0.17433 1.17427 0.81430 0.74882 0.67841 0.71666 0.97798 0.97323 0.05819 0.23720 0.18370 0.51341 0.20371 0.51792 0.23013 0.51170 0.20208 0.51586 0.21070 0.51360 0.20806 0.51870 0.23838 0.52106 0.24941 0.52028 0.22751 0.51860 0.23601 0.51661 0.28907 0.51665 0.26050 0.51669 0.26064 0.51642 0.23193 -1.5183 -2.9020 0.1610 3.2791 -72.4518 -128.4930 -123.4137 12.8771 -1.4928 -0.6412 35.6677 -20.3735 -15.2942 12.8771 -1.4928 -0.6412 31.8115 -43.7636 -3.5019 0.8213 26.6324 25.1120 -10.1057 1.5193 7.3307 11.5638 -6608.9207 -1994.7096 -252.1380 172.4461 -79.4067 84.1844 21.5525 18.1512 -9.2667 -1499.7752 -1530.3124 -363.6806 -3.8926 -10.5568 4.6372 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 0 266.19009999999986 AuxInfo=1/0/N:21,19,16,17,15,13,18,11,12,20,10,7,9,14,6,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:34OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s3;;s4s5s7;s6;s3s5;s6;s7;s7;s1s12;s9;s11;s13;s14s17;s15s16;s2s9;s1;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.140553 0.000000 6.536150 4.297415 0.000000 5.134458 4.172590 1.407199 0.000000 6.169701 6.129471 2.244740 2.324110 0.000000 7.483769 3.726186 1.432096 2.488731 3.634976 0.000000 3.686928 6.153204 3.596308 2.497353 2.528432 4.918577 0.000000 4.879910 5.377520 2.167460 1.368719 1.406690 3.549215 1.469484 0.000000 7.526653 2.418378 2.506337 3.061397 4.703074 1.427403 5.521927 4.324185 0.000000 7.021798 5.537112 1.390880 2.281894 1.342930 2.539697 3.582933 2.166473 3.756999 0.000000 8.661377 4.883847 2.433550 3.654903 4.289702 1.416911 5.935874 4.521035 2.465965 3.037698 0.000000 2.376792 5.900514 4.293252 2.939051 3.805205 5.407052 1.414172 2.504295 5.714360 4.655953 6.544591 0.000000 4.231748 7.471510 4.636750 3.767325 2.934028 6.040507 1.422547 2.496089 6.776087 4.232133 6.930953 2.458320 0.000000 1.403336 7.045486 5.695906 4.352196 4.974930 6.819850 2.446999 3.796613 7.082489 5.962536 7.947903 1.413823 2.831555 0.000000 8.747340 2.833525 3.780057 4.437379 6.006487 2.446142 6.916079 5.708806 1.421570 4.939408 2.815097 7.053197 8.176757 8.402441 0.000000 9.733233 5.087916 3.735262 4.864345 5.688295 2.450948 7.246165 5.856814 2.846063 4.420258 1.409111 7.735242 8.300598 9.136734 2.436981 0.000000 3.760429 8.391273 5.949702 4.938220 4.340904 7.321683 2.442892 3.782843 7.951597 5.631911 8.259501 2.822865 1.407077 2.442228 9.352880 9.609812 0.000000 2.496905 8.222895 6.410016 5.191111 5.201627 7.673782 2.836872 4.306298 8.102170 6.381884 8.722306 2.458910 2.457996 1.418625 9.470591 9.999132 1.415212 0.000000 9.773065 4.239196 4.266374 5.184961 6.426897 2.835532 7.673983 6.360885 2.468037 5.217531 2.448775 7.959165 8.855758 9.340968 1.406217 1.416024 10.104058 10.338114 0.000000 6.669381 1.261822 3.036816 3.001028 4.905307 2.584718 5.149081 4.225245 1.498325 4.283779 3.867173 5.097445 6.452457 6.363565 2.496816 4.341094 7.479898 7.459906 3.808095 0.000000 1.464094 8.486788 7.963334 6.569116 7.424728 8.942307 4.898684 6.206275 8.982460 8.368957 10.109772 3.719431 5.137108 2.453286 10.193619 11.191274 4.301761 2.887754 11.230520 8.083538 0.000000 8.099010 6.126585 2.188197 3.319680 2.166860 2.888324 4.601868 3.227630 4.168877 1.086165 2.951274 5.728237 5.093854 7.012928 5.154230 4.236643 6.500588 7.353840 5.195198 4.905796 9.433521 0.000000 8.854866 5.855965 2.637376 3.887461 3.982044 2.178085 5.875989 4.467570 3.455470 2.771513 1.094803 6.651905 6.704204 8.020881 3.909121 2.173719 8.056514 8.653052 3.439851 4.757743 10.269458 2.486664 0.000000 2.562465 5.039888 4.033687 2.627580 4.146463 4.921852 2.187590 2.742520 5.022589 4.713906 6.120288 1.093747 3.455504 2.169467 6.290295 7.191568 3.916523 3.443318 7.266846 4.331394 4.023636 5.798396 6.380782 0.000000 5.324182 7.887329 4.622115 4.060494 2.560452 6.053577 2.174949 2.693105 6.947919 3.901528 6.796490 3.441231 1.093398 3.924796 8.327707 8.197901 2.187569 3.455725 8.883696 6.789762 6.212454 4.591221 6.440530 4.350822 0.000000 8.988384 2.442328 4.651552 5.115099 6.850525 3.423063 7.521544 6.423291 2.151201 5.862477 3.910292 7.499952 8.829173 8.786718 1.095697 3.443047 9.931994 9.931474 2.189162 2.632554 10.400267 6.134494 5.004253 6.652162 9.064053 0.000000 10.657323 6.159098 4.601831 5.780707 6.366975 3.439406 8.074246 6.674142 3.941142 5.088204 2.169076 8.631574 9.052157 10.024481 3.432598 1.095125 10.379291 10.833614 2.183923 5.436086 12.106062 4.737382 2.495419 8.132505 8.870800 4.357448 0.000000 4.658933 9.409869 6.805650 5.900585 4.986749 8.210007 3.436990 4.663446 8.912180 6.320974 9.078704 3.918442 2.169804 3.432819 10.317879 10.455822 1.095585 2.171210 11.021787 8.479368 4.957229 7.090389 8.790898 5.012076 2.522215 10.928556 11.179911 0.000000 2.788323 9.139025 7.500903 6.266451 6.267945 8.752729 3.930771 5.400135 9.142407 7.467169 9.806123 3.456103 3.442760 2.194942 10.499563 11.074547 2.176225 1.093978 11.391869 8.442990 2.584817 8.427426 9.733287 4.353258 4.353739 10.921969 11.909291 2.491867 0.000000 10.724421 4.883133 5.360813 6.257860 7.513762 3.930093 8.750392 7.450577 3.457712 6.289125 3.440925 8.988222 9.945018 10.355913 2.175017 2.182695 11.184375 11.387279 1.094575 4.671096 12.173098 6.205685 4.344361 8.252768 9.976961 2.533269 2.519842 12.109502 12.432191 0.000000 5.814360 2.064703 2.692230 2.313530 4.170163 2.805254 4.176054 3.372403 2.229661 3.807601 4.211996 4.152564 5.449733 5.407035 3.479439 4.974602 6.444259 6.444242 4.686504 1.108284 7.221352 4.578349 4.922606 3.493976 5.826933 3.732025 6.054689 7.434397 7.429358 5.630565 0.000000 2.134150 8.807966 8.325954 6.957695 7.629532 9.367078 5.130228 6.486038 9.400659 8.637908 10.581616 4.090532 5.189699 2.778140 10.656448 11.700238 4.227369 2.874139 11.736119 8.420227 1.107682 9.678404 10.739933 4.523085 6.222326 10.849156 12.638791 4.750479 2.379564 12.699846 7.489818 0.000000 2.134038 9.262074 8.330091 6.965411 7.630146 9.362101 5.134387 6.490227 9.535468 8.638235 10.438066 4.093864 5.193818 2.780943 10.755816 11.557813 4.231016 2.877191 11.704044 8.765892 1.107698 9.683106 10.497162 4.524643 6.226667 11.040614 12.415249 4.753909 2.381215 12.659502 7.905909 1.809910 0.000000 2.046951 8.567501 8.514701 7.107628 8.214428 9.369140 5.718254 6.925156 9.268850 9.060171 10.556732 4.423366 6.115311 3.328343 10.393635 11.548245 5.367334 3.959978 11.474206 8.307224 1.099809 10.139935 10.799448 4.486284 7.203040 10.501991 12.481537 6.053419 3.678727 12.362292 7.535141 1.804334 1.804513 0.000000 0.6232032 0.1439033 0.1225383 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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 9715 LenP2D= 31111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.02D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -930.613396167625 -930.060908925163 0.552487242462 -930.563473614081 -0.502564688918 -930.818352366647 -0.254878752566 -930.906592094179 -0.088239727532 -930.930712233207 -0.024120139027 -930.933574813754 -0.002862580548 -930.933943708125 -0.000368894371 -930.933989895789 -0.000046187663 -930.933995435190 -0.000005539402 -930.934059281410 -0.000063846219 -930.934058372452 0.000000908958 -930.934059631450 -0.000001258998 -930.934059641492 -0.000000010042 -930.934059682719 -0.000000041227 -930.934059686445 -0.000000003726 -930.934059686516 -0.000000000071 -930.934059686531 -0.000000000015 -930.934059686542 -0.000000000011 -930.934059687 19 9.282908002369e+02 -5.202849569807e+03 1.827232472434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.97335458e-01 -1.14174227e+00 6.33558063e-02 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 8 8 7 7 7 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 -0.017418608 0.029533196 0.005796962 -0.001322808 0.043108701 0.007427388 -0.040183514 -0.006009319 0.000279944 0.015117563 0.025180675 0.006810273 0.015526787 -0.024069173 -0.005053399 -0.013330466 -0.006263333 0.000643366 0.003976657 0.005465431 0.001106815 0.045887605 0.005907816 0.000851720 0.002263046 0.006090813 0.001481630 -0.027984094 -0.027043270 -0.003453322 -0.009803754 -0.012495759 0.005512273 -0.003594514 0.018589474 0.003326743 0.009661127 -0.021184558 -0.003972424 0.007048178 -0.012629567 -0.002481926 -0.012886040 0.006596678 0.003323558 -0.005791978 -0.006772167 0.002082741 -0.002256473 -0.003991391 -0.000734054 0.016595334 -0.017397832 -0.003503135 -0.011063211 0.007224394 -0.000398207 0.013400759 -0.012851135 -0.020052793 0.011626321 0.016223940 0.002816356 -0.003221588 -0.000258429 -0.000907054 0.004545244 -0.004352722 0.001922226 -0.004459046 0.001938480 0.000569555 -0.006981021 -0.002245043 -0.000323407 0.004790900 0.005487716 -0.001850327 -0.003793944 -0.003899810 0.002427607 0.004133469 -0.004220182 -0.000857411 0.004313636 0.005744182 0.001009927 -0.005479385 0.002418123 0.000460058 0.003377021 -0.006758939 -0.002855740 0.005389927 -0.005545339 -0.005099363 0.005525655 -0.007002110 0.002637889 -0.003608787 0.005480458 0.001055535 0.045887605 0.012048429 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -930.962972084114 -930.962991048117 -0.000018964003 -930.962990169818 0.000000878299 -930.962991395733 -0.000001225915 -930.962991431678 -0.000000035945 -930.962991449626 -0.000000017948 -930.962991450207 -0.000000000581 -930.962991450298 -0.000000000091 -930.962991450286 0.000000000013 -930.962991450 9 9.265639964494e+02 -5.118287689600e+03 1.786079073309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.792066 -18.766065 -14.109245 -14.045706 -14.015390 -9.990291 -9.987137 -9.985113 -9.971260 -9.966273 -9.951088 -9.944023 -9.941734 -9.941417 -9.934014 -9.933011 -9.925198 -9.910016 -9.909641 -9.903594 -9.900436 -1.010693 -0.968146 -0.955590 -0.861641 -0.812688 -0.792296 -0.773527 -0.719867 -0.711785 -0.687838 -0.683655 -0.632964 -0.619687 -0.609651 -0.587609 -0.562620 -0.542571 -0.534259 -0.527498 -0.509225 -0.482389 -0.462184 -0.450895 -0.446594 -0.433714 -0.425871 -0.421154 -0.412828 -0.410945 -0.407331 -0.400213 -0.379558 -0.374468 -0.371317 -0.368532 -0.349450 -0.344332 -0.336945 -0.335112 -0.324695 -0.322180 -0.304669 -0.289515 -0.279770 -0.279481 -0.265207 -0.255470 -0.249535 -0.236650 -0.213629 -0.207733 -0.194092 -0.114650 -0.084684 -0.062151 -0.039183 -0.029336 -0.023993 0.024004 0.044058 0.061746 0.077025 0.089384 0.091729 0.094604 0.110115 0.111438 0.116390 0.117747 0.126071 0.131483 0.140778 0.143930 0.154468 0.155679 0.163378 0.167855 0.168234 0.175674 0.185451 0.189755 0.202804 0.213260 0.219992 0.226420 0.229047 0.231168 0.239295 0.247556 0.256627 0.262202 0.268293 0.275218 0.281752 0.284481 0.289753 0.295812 0.302860 0.309886 0.315464 0.319164 0.324854 0.332876 0.336310 0.343147 0.344788 0.348460 0.356308 0.364163 0.368171 0.375675 0.377764 0.385282 0.388596 0.392784 0.394424 0.395804 0.404291 0.410281 0.416053 0.417806 0.422523 0.432157 0.442086 0.451932 0.458072 0.467043 0.471950 0.485447 0.488338 0.497039 0.512476 0.528038 0.552823 0.563747 0.579923 0.582786 0.589521 0.599280 0.609902 0.617478 0.619104 0.640473 0.643184 0.660824 0.661262 0.672073 0.682763 0.701685 0.715733 0.728763 0.748066 0.754917 0.780665 0.790664 0.800329 0.832145 0.845005 0.853101 0.864642 0.877755 0.889249 0.896354 0.928420 0.940646 0.948050 0.966002 0.978191 0.991312 1.010438 1.037930 1.043592 1.048419 1.080610 1.095498 1.103832 1.112420 1.133830 1.140632 1.172466 1.189399 1.198775 1.240563 1.246704 1.267160 1.306871 1.352448 1.380854 1.421178 1.475288 1.481288 1.543982 1.666508 1.781304 22.245665 22.297945 22.465067 22.493708 22.510198 22.517872 22.544632 22.549100 22.549918 22.623685 22.638946 22.661786 22.685321 22.716599 22.748948 22.783976 31.446014 31.493206 31.560221 41.524277 41.557732 29.116491 29.117426 22.044217 22.046551 22.046141 15.955609 15.955404 15.953713 15.952741 15.956680 15.958329 15.953483 15.954918 15.955094 15.955496 15.954420 15.954046 15.955390 15.955024 15.953146 15.954421 1.863431 2.537854 2.659260 1.929035 1.867156 1.707008 1.663129 1.674901 1.686519 1.656475 1.743559 1.637559 1.763888 1.551063 1.675302 1.554482 1.515804 1.547978 1.675894 1.530621 1.352910 1.340199 1.357984 1.428744 1.447854 1.328421 1.423157 1.168432 1.471829 1.307915 1.427817 1.252788 1.170484 2.133390 1.434763 1.458047 1.222313 1.523958 1.395313 1.454827 1.547877 1.410534 1.974185 2.040893 1.571811 1.462187 1.348520 1.411785 1.912477 1.467663 2.253959 1.689308 1.754392 1.608228 1.619664 1.798789 1.576284 1.718517 1.909094 1.919993 2.008928 1.671799 1.336717 1.380011 1.581440 1.671423 1.280450 1.795041 1.501382 1.346836 1.461937 1.234560 1.411068 1.800335 1.321440 1.742970 1.500299 1.195600 1.863278 1.278616 1.554622 1.509314 1.302165 1.447454 1.506876 1.123583 1.108498 1.471226 1.568952 1.588624 1.620342 1.679555 1.854259 1.395946 1.438107 1.384838 1.367041 2.269693 1.615785 1.788331 1.572736 1.631357 1.431761 1.903783 1.784520 1.539900 1.683504 1.767251 1.830513 1.587048 1.776813 1.845460 1.990281 1.950170 2.046649 2.000726 1.854800 1.580567 1.727802 1.890834 2.217085 2.295968 2.206592 2.486863 2.420572 2.096872 2.264041 1.692675 2.103906 1.525676 2.516127 2.139921 2.420374 2.198416 1.976327 1.949269 2.331109 2.394550 3.168526 2.087093 2.794786 2.195262 2.175190 2.259152 2.560149 2.265137 2.575770 2.524679 2.285637 2.300749 2.343918 2.480551 2.535341 2.417804 2.653061 2.461600 2.726509 2.648564 2.804536 2.561859 2.648811 2.747578 2.709472 2.816714 2.859123 2.879281 2.890990 2.916940 2.928828 2.914080 2.911245 2.497980 2.605091 3.075004 2.759704 2.712476 2.634856 2.800344 2.881577 2.871967 2.849619 2.785373 2.711984 2.850741 2.730577 2.782002 3.073792 3.736005 3.223383 3.221731 3.323117 4.208234 5.061253 5.389898 57.412037 57.410903 57.400721 57.406699 57.397317 57.404871 57.399539 57.404878 57.404118 57.402058 57.395898 57.398502 57.395189 57.397237 57.382822 57.381783 80.084653 80.059114 80.064834 105.844520 105.841743 9.265639964495D+02 PT108624.200S 2017-05-18T04:24:05.000+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 O O N N N 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 -0.238686 -0.185730 -0.196454 -0.050236 -0.051583 0.379260 0.395366 -0.097240 0.192417 -0.289898 -0.360019 -0.517736 -0.412607 0.366639 -0.336756 -0.230616 -0.243460 -0.393842 -0.234800 -0.165639 -0.562761 0.282885 0.251942 0.286223 0.273435 0.278338 0.242925 0.229530 0.252210 0.245397 0.194322 0.222851 0.222669 0.251655 0.00000 -9.99029 -9.98714 -9.98511 -9.97126 -9.96627 -9.95109 -9.94402 -9.94173 -9.94142 -9.93401 -9.93301 -9.92520 -9.91002 -9.90964 -9.90359 -9.90044 -1.01069 -0.96815 -0.95559 -0.86164 -0.81269 -0.79230 -0.77353 -0.71987 -0.71179 -0.68784 -0.68366 -0.63296 -0.61969 -0.60965 -0.58761 -0.56262 -0.54257 -0.53426 -0.52750 -0.50923 -0.48239 -0.46218 -0.45090 -0.44659 -0.43371 -0.42587 -0.42115 -0.41283 -0.41094 -0.40733 -0.40021 -0.37956 -0.37447 -0.37132 -0.36853 -0.34945 -0.34433 -0.33694 -0.33511 -0.32470 -0.32218 -0.30467 -0.28951 -0.27977 -0.27948 -0.26521 -0.25547 -0.24953 -0.23665 -0.21363 -0.20773 -0.19409 -0.11465 -0.08468 -0.06215 -0.03918 -0.02934 -0.02399 0.02400 0.04406 0.06175 0.07703 0.08938 0.09173 0.09460 0.11011 0.11144 0.11639 0.11775 0.12607 0.13148 0.14078 0.14393 0.15447 0.15568 0.16338 0.16785 0.16823 0.17567 0.18545 0.18976 0.20280 0.21326 0.21999 0.22642 0.22905 0.23117 0.23930 0.24756 0.25663 0.26220 0.26829 0.27522 0.28175 0.28448 0.28975 0.29581 0.30286 0.30989 0.31546 0.31916 0.32485 0.33288 0.33631 0.34315 0.34479 0.34846 0.35631 0.36416 0.36817 0.37568 0.37776 0.38528 0.38860 0.39278 0.39442 0.39580 0.40429 0.41028 0.41605 0.41781 0.42252 0.43216 0.44209 0.45193 0.45807 0.46704 0.47195 0.48545 0.48834 0.49704 0.51248 0.52804 0.55282 0.56375 0.57992 0.58279 0.58952 0.59928 0.60990 0.61748 0.61910 0.64047 0.64318 0.66082 0.66126 0.67207 0.68276 0.70168 0.71573 0.72876 0.74807 0.75492 0.78067 0.79066 0.80033 0.83215 0.84500 0.85310 0.86464 0.87776 0.88925 0.89635 0.92842 0.94065 0.94805 0.96600 0.97819 0.99131 1.01044 1.03793 1.04359 1.04842 1.08061 1.09550 1.10383 1.11242 1.13383 1.14063 1.17247 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0.00018 0.00069 -0.00955 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13233 0.85936 0.94569 0.90204 1.05334 1.07600 1.29940 0.23581 0.29441 0.47028 1.13257 0.85912 0.97980 0.86621 1.28068 1.04942 1.02382 0.42776 0.23271 0.36077 1.15930 0.83085 0.83997 0.72530 0.95566 0.98140 1.11445 0.10081 0.13137 0.41041 1.16006 0.82988 0.90461 0.86488 0.79590 1.08553 0.93784 -0.03110 0.24218 0.30319 1.15986 0.83019 0.89390 0.77177 0.96388 1.05796 0.87755 0.02369 0.22759 0.29292 1.17436 0.81397 0.76389 0.34236 0.81588 0.91770 0.84203 -0.04602 -0.12003 0.10929 1.17434 0.81389 0.75682 0.42952 0.89148 0.92531 0.79738 -0.10502 -0.26093 0.19417 1.17441 0.81388 0.78057 0.39775 0.93111 0.82003 0.81010 -0.06378 0.17178 0.22622 1.17436 0.81390 0.75460 0.46443 0.90971 0.88574 0.81233 -0.04337 -0.10970 0.14251 1.17438 0.81415 0.78011 0.43659 0.91873 0.84266 0.82176 0.12438 0.12797 0.20123 1.17436 0.81407 0.75312 0.54149 0.90725 0.91636 0.80211 0.05626 0.18609 0.20238 1.17431 0.81399 0.74577 0.59011 0.91762 0.92875 0.78868 0.14388 0.16422 0.22791 1.17435 0.81405 0.74990 0.56715 0.91385 0.93360 0.77344 0.05722 0.18263 0.23411 1.17447 0.81397 0.77568 0.31689 0.94825 0.77672 0.80362 -0.13348 -0.01388 0.19258 1.17441 0.81400 0.75767 0.57173 0.89397 0.93685 0.76986 0.04919 0.17300 0.18408 1.17444 0.81411 0.75917 0.53934 0.91163 0.90376 0.78108 0.08038 0.04173 0.21077 1.17441 0.81410 0.75315 0.53738 0.93100 0.91372 0.76068 0.02575 0.06739 0.23558 1.17433 0.81414 0.74799 0.53043 0.93082 0.90032 0.80121 0.15738 0.03973 0.27029 1.17441 0.81415 0.75603 0.53692 0.92937 0.89245 0.78693 0.14262 0.01706 0.18368 1.17463 0.81390 0.79611 0.50514 0.93460 0.83377 0.71627 0.17046 0.08453 0.15605 1.17435 0.81432 0.74830 0.68681 0.71155 0.95984 0.96375 0.06590 0.22318 0.18883 0.51032 0.20336 0.51351 0.23286 0.50854 0.20952 0.51170 0.21551 0.50755 0.21062 0.51427 0.24613 0.51595 0.25880 0.51548 0.24136 0.51407 0.24379 0.50918 0.26232 0.51165 0.26750 0.51170 0.26807 0.51286 0.24042 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 O O N N N 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 -0.268661 -0.212872 -0.249516 -0.092969 -0.099297 0.386577 0.383051 -0.062069 0.195504 -0.241960 -0.353488 -0.495238 -0.400310 0.345180 -0.324768 -0.216409 -0.213164 -0.366635 -0.233623 -0.185470 -0.536829 0.286316 0.253633 0.281940 0.272790 0.281832 0.239607 0.225244 0.243157 0.242141 0.228503 0.220852 0.220231 0.246720 0.00000 -3.16821794e-01 -1.06293612e+00 6.37876573e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8053 -2.7017 1.6213 3.2521 -72.0719 -128.0122 -126.5807 15.4082 -5.6167 4.1301 36.8164 -19.1239 -17.6925 15.4082 -5.6167 4.1301 53.1092 -34.8708 17.9642 16.8792 20.6176 52.2428 -5.4157 -8.7898 29.3101 1.9914 -6989.1238 -2027.5608 -400.7500 279.2467 -176.4933 199.6271 107.5397 -43.9935 31.3831 -1620.2156 -1639.5429 -426.6495 54.9986 -67.8783 64.0772 0 -930.9629915 7.278E-9 5.285E-5 27.372058,-14.2181482,-13.1539098,11.4556298,-4.1758499,3.0706232 C01 [X(C16H13N3O2)] -0.3168218 -1.0629361 0.6378766 @ -0.000041295 0.000091412 0.000030678 0.000065595 -0.000118004 0.000029268 0.000080319 0.000027860 -0.000041969 -0.000067745 -0.000096253 0.000157570 -0.000086048 0.000074310 0.000162737 -0.000065810 0.000061103 -0.000072133 -0.000040202 0.000037612 -0.000004725 0.000048994 0.000020709 -0.000216437 0.000092039 -0.000041863 0.000010000 0.000069508 -0.000005324 -0.000054363 -0.000003316 -0.000020722 0.000016133 0.000005894 0.000000844 0.000010536 0.000076451 0.000002330 -0.000001257 -0.000039473 -0.000160944 -0.000039530 -0.000092750 -0.000006979 0.000025566 0.000006934 0.000001229 0.000001663 -0.000026884 -0.000014901 -0.000000602 -0.000011768 0.000006881 0.000000704 0.000051322 0.000008947 -0.000016346 -0.000110165 0.000044348 0.000000024 0.000116617 0.000041831 0.000009232 -0.000024702 0.000018829 0.000003282 0.000014551 0.000010736 -0.000006711 0.000005975 -0.000008558 -0.000001149 -0.000011205 0.000011231 -0.000001623 0.000017375 0.000002703 0.000003732 0.000001822 0.000000549 -0.000014730 -0.000003291 0.000007778 -0.000000507 -0.000025673 -0.000005184 -0.000000156 0.000005063 -0.000004401 -0.000001027 0.000024258 0.000006056 -0.000000168 -0.000015820 0.000006743 0.000016145 -0.000016386 0.000012123 -0.000004671 -0.000000186 -0.000013029 0.000000834 266.19009999999986 AuxInfo=1/0/N:21,19,16,17,15,13,18,11,12,20,10,7,9,14,6,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:34OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s3;;s4s5s7;s6;s3s5;s6;s7;s7;s1s12;s9;s11;s13;s14s17;s15s16;s2s9;s1;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000053466 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H13N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.19009999999986 0 1 AuxInfo=1/0/N:21,19,16,17,15,13,18,11,12,20,10,7,9,14,6,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:34OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s3;;s4s5s7;s6;s3s5;s6;s7;s7;s1s12;s9;s11;s13;s14s17;s15s16;s2s9;s1;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15492.inp" -scrdir="/scratch/" chk=000053466-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000053466 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 16 16 14 14 14 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 15.9949146 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000228 0.000054 0.019307 0.005906 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.089043e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1474.6816074708 236 556 236 73 73 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 34 34 34 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 0 266.19009999999986 AuxInfo=1/0/N:21,19,16,17,15,13,18,11,12,20,10,7,9,14,6,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:34OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s3;;s4s5s7;s6;s3s5;s6;s7;s7;s1s12;s9;s11;s13;s14s17;s15s16;s2s9;s1;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.140552 0.000000 6.536150 4.297414 0.000000 5.134458 4.172590 1.407199 0.000000 6.169701 6.129471 2.244741 2.324111 0.000000 7.483768 3.726186 1.432096 2.488731 3.634977 0.000000 3.686928 6.153204 3.596308 2.497354 2.528432 4.918577 0.000000 4.879910 5.377520 2.167459 1.368718 1.406691 3.549214 1.469485 0.000000 7.526652 2.418378 2.506336 3.061396 4.703074 1.427403 5.521927 4.324184 0.000000 7.021797 5.537112 1.390880 2.281893 1.342930 2.539697 3.582934 2.166472 3.756999 0.000000 8.661377 4.883847 2.433550 3.654902 4.289703 1.416911 5.935875 4.521034 2.465965 3.037698 0.000000 2.376792 5.900514 4.293252 2.939052 3.805205 5.407052 1.414172 2.504295 5.714360 4.655953 6.544591 0.000000 4.231748 7.471511 4.636750 3.767325 2.934028 6.040508 1.422547 2.496090 6.776087 4.232133 6.930953 2.458320 0.000000 1.403336 7.045486 5.695905 4.352196 4.974930 6.819850 2.446998 3.796613 7.082488 5.962535 7.947903 1.413823 2.831555 0.000000 8.747339 2.833524 3.780057 4.437379 6.006487 2.446142 6.916079 5.708806 1.421570 4.939408 2.815098 7.053197 8.176758 8.402441 0.000000 9.733232 5.087916 3.735262 4.864344 5.688295 2.450948 7.246165 5.856814 2.846063 4.420258 1.409110 7.735242 8.300598 9.136733 2.436981 0.000000 3.760429 8.391274 5.949702 4.938221 4.340904 7.321683 2.442892 3.782843 7.951597 5.631911 8.259501 2.822865 1.407077 2.442228 9.352880 9.609812 0.000000 2.496906 8.222895 6.410016 5.191111 5.201627 7.673782 2.836872 4.306298 8.102169 6.381883 8.722306 2.458910 2.457996 1.418625 9.470591 9.999132 1.415211 0.000000 9.773065 4.239195 4.266374 5.184960 6.426897 2.835532 7.673983 6.360885 2.468037 5.217531 2.448775 7.959165 8.855758 9.340968 1.406216 1.416024 10.104059 10.338114 0.000000 6.669380 1.261822 3.036815 3.001027 4.905307 2.584717 5.149081 4.225244 1.498325 4.283779 3.867173 5.097445 6.452457 6.363564 2.496816 4.341093 7.479897 7.459905 3.808094 0.000000 1.464094 8.486789 7.963334 6.569117 7.424728 8.942307 4.898684 6.206275 8.982460 8.368957 10.109772 3.719432 5.137109 2.453286 10.193619 11.191274 4.301761 2.887755 11.230520 8.083537 0.000000 8.099010 6.126585 2.188197 3.319679 2.166860 2.888324 4.601868 3.227630 4.168877 1.086165 2.951274 5.728236 5.093854 7.012928 5.154231 4.236643 6.500588 7.353840 5.195198 4.905796 9.433522 0.000000 8.854866 5.855965 2.637377 3.887461 3.982045 2.178086 5.875989 4.467570 3.455471 2.771513 1.094803 6.651905 6.704204 8.020881 3.909122 2.173719 8.056515 8.653052 3.439852 4.757743 10.269458 2.486664 0.000000 2.562465 5.039888 4.033687 2.627580 4.146464 4.921852 2.187590 2.742520 5.022588 4.713906 6.120288 1.093748 3.455505 2.169467 6.290295 7.191567 3.916524 3.443318 7.266846 4.331393 4.023637 5.798396 6.380782 0.000000 5.324182 7.887328 4.622115 4.060494 2.560451 6.053577 2.174949 2.693105 6.947919 3.901528 6.796490 3.441231 1.093398 3.924796 8.327707 8.197900 2.187570 3.455725 8.883696 6.789761 6.212455 4.591221 6.440530 4.350822 0.000000 8.988384 2.442327 4.651552 5.115099 6.850525 3.423063 7.521544 6.423291 2.151201 5.862477 3.910292 7.499953 8.829173 8.786717 1.095697 3.443046 9.931994 9.931474 2.189162 2.632554 10.400267 6.134494 5.004253 6.652162 9.064053 0.000000 10.657322 6.159098 4.601831 5.780706 6.366975 3.439406 8.074246 6.674142 3.941142 5.088204 2.169076 8.631574 9.052157 10.024481 3.432598 1.095126 10.379292 10.833613 2.183923 5.436085 12.106062 4.737382 2.495419 8.132505 8.870799 4.357447 0.000000 4.658934 9.409869 6.805650 5.900586 4.986749 8.210007 3.436990 4.663446 8.912180 6.320974 9.078704 3.918442 2.169804 3.432820 10.317879 10.455822 1.095585 2.171210 11.021788 8.479368 4.957230 7.090390 8.790899 5.012076 2.522216 10.928557 11.179911 0.000000 2.788324 9.139025 7.500904 6.266452 6.267946 8.752729 3.930771 5.400136 9.142407 7.467169 9.806124 3.456103 3.442760 2.194943 10.499563 11.074547 2.176224 1.093979 11.391869 8.442990 2.584818 8.427427 9.733287 4.353259 4.353739 10.921970 11.909291 2.491867 0.000000 10.724421 4.883133 5.360813 6.257860 7.513762 3.930093 8.750393 7.450577 3.457713 6.289125 3.440926 8.988222 9.945019 10.355913 2.175017 2.182695 11.184375 11.387279 1.094576 4.671096 12.173099 6.205685 4.344362 8.252769 9.976961 2.533269 2.519842 12.109503 12.432192 0.000000 5.814360 2.064703 2.692230 2.313529 4.170164 2.805254 4.176054 3.372403 2.229661 3.807601 4.211996 4.152564 5.449734 5.407034 3.479439 4.974602 6.444259 6.444242 4.686504 1.108284 7.221353 4.578349 4.922607 3.493975 5.826933 3.732025 6.054689 7.434397 7.429359 5.630565 0.000000 2.134151 8.807966 8.325953 6.957695 7.629532 9.367078 5.130227 6.486038 9.400658 8.637908 10.581615 4.090532 5.189699 2.778140 10.656448 11.700238 4.227369 2.874139 11.736119 8.420226 1.107682 9.678403 10.739933 4.523085 6.222326 10.849156 12.638791 4.750479 2.379564 12.699846 7.489817 0.000000 2.134038 9.262075 8.330091 6.965412 7.630147 9.362101 5.134387 6.490227 9.535468 8.638235 10.438066 4.093864 5.193818 2.780943 10.755817 11.557813 4.231016 2.877191 11.704044 8.765892 1.107698 9.683106 10.497162 4.524643 6.226667 11.040615 12.415249 4.753909 2.381215 12.659503 7.905909 1.809910 0.000000 2.046951 8.567501 8.514701 7.107628 8.214428 9.369140 5.718253 6.925156 9.268850 9.060171 10.556732 4.423366 6.115311 3.328343 10.393635 11.548245 5.367334 3.959979 11.474205 8.307224 1.099808 10.139935 10.799448 4.486284 7.203040 10.501991 12.481536 6.053419 3.678727 12.362293 7.535141 1.804334 1.804514 0.000000 C16H13N3O2 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 0 266.19009999999986 AuxInfo=1/0/N:21,19,16,17,15,13,18,11,12,20,10,7,9,14,6,8,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:34OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s3;;s4s5s7;s6;s3s5;s6;s7;s7;s1s12;s9;s11;s13;s14s17;s15s16;s2s9;s1;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6232031 0.1439033 0.1225383 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= 11628 NPrTT= 60511 LenC2= 9715 LenP2D= 31111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.02D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -930.659837348652 -930.009757823480 0.650079525172 -930.523413129894 -0.513655306414 -930.837296373465 -0.313883243571 -930.941395686936 -0.104099313471 -930.958349440744 -0.016953753808 -930.962056513992 -0.003707073248 -930.962821301088 -0.000764787096 -930.962937111547 -0.000115810459 -930.962957728851 -0.000020617304 -930.962961113734 -0.000003384883 -930.963000800537 -0.000039686803 -930.963000772578 0.000000027959 -930.963000997055 -0.000000224477 -930.963001054469 -0.000000057415 -930.963001079594 -0.000000025125 -930.963001081138 -0.000000001543 -930.963001081212 -0.000000000075 -930.963001081274 -0.000000000062 -930.963001081234 0.000000000040 -930.963001081 20 9.265639276204e+02 -5.118287457449e+03 1.786078921276e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728739. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 7.46D+02 1.16D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.97D+02 2.06D+00. 102 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.16D+00 8.60D-02. 102 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 9.31D-04 2.70D-03. 85 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.98D-07 3.89D-05. 17 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.70D-11 4.10D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.05D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 513 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.756 0.935 215.441 -18.802 1.660 102.400 560.924 16.511 488.956 -50.306 7.707 177.285 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2568.900S 2017-05-18T04:35:03.000+02:00 -18.79207 -18.76607 -14.10924 -14.04571 -14.01539 -9.99029 -9.98714 -9.98511 -9.97126 -9.96627 -9.95109 -9.94403 -9.94174 -9.94142 -9.93402 -9.93301 -9.92520 -9.91002 -9.90964 -9.90360 -9.90043 -1.01069 -0.96815 -0.95559 -0.86164 -0.81269 -0.79230 -0.77353 -0.71987 -0.71179 -0.68784 -0.68366 -0.63296 -0.61969 -0.60965 -0.58761 -0.56262 -0.54257 -0.53426 -0.52750 -0.50923 -0.48239 -0.46219 -0.45090 -0.44659 -0.43371 -0.42587 -0.42115 -0.41283 -0.41095 -0.40733 -0.40021 -0.37956 -0.37447 -0.37132 -0.36853 -0.34945 -0.34433 -0.33695 -0.33511 -0.32470 -0.32218 -0.30467 -0.28952 -0.27977 -0.27948 -0.26521 -0.25547 -0.24954 -0.23665 -0.21363 -0.20773 -0.19409 -0.11465 -0.08468 -0.06215 -0.03919 -0.02934 -0.02399 0.02400 0.04406 0.06175 0.07702 0.08938 0.09173 0.09460 0.11011 0.11144 0.11639 0.11774 0.12607 0.13148 0.14078 0.14392 0.15447 0.15567 0.16337 0.16785 0.16823 0.17567 0.18544 0.18976 0.20279 0.21325 0.21998 0.22642 0.22903 0.23117 0.23929 0.24754 0.25662 0.26218 0.26828 0.27522 0.28175 0.28446 0.28975 0.29580 0.30286 0.30988 0.31546 0.31916 0.32486 0.33288 0.33631 0.34315 0.34480 0.34846 0.35630 0.36416 0.36816 0.37565 0.37775 0.38526 0.38859 0.39277 0.39442 0.39579 0.40429 0.41028 0.41605 0.41780 0.42252 0.43216 0.44209 0.45193 0.45806 0.46704 0.47193 0.48545 0.48834 0.49704 0.51248 0.52804 0.55282 0.56375 0.57992 0.58279 0.58951 0.59928 0.60991 0.61748 0.61911 0.64048 0.64320 0.66082 0.66126 0.67208 0.68277 0.70168 0.71573 0.72876 0.74807 0.75492 0.78067 0.79066 0.80033 0.83214 0.84501 0.85310 0.86464 0.87775 0.88924 0.89635 0.92842 0.94065 0.94805 0.96599 0.97819 0.99130 1.01043 1.03794 1.04359 1.04841 1.08060 1.09550 1.10382 1.11241 1.13383 1.14065 1.17246 1.18939 1.19878 1.24056 1.24668 1.26715 1.30686 1.35246 1.38084 1.42118 1.47529 1.48129 1.54397 1.66650 1.78130 22.24566 22.29794 22.46507 22.49371 22.51020 22.51787 22.54463 22.54910 22.54992 22.62368 22.63894 22.66178 22.68532 22.71660 22.74895 22.78398 31.44601 31.49320 31.56022 41.52428 41.55773 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 O O N N N 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 -0.268665 -0.212867 -0.249507 -0.092962 -0.099290 0.386611 0.383072 -0.062116 0.195451 -0.242021 -0.353480 -0.495227 -0.400343 0.345187 -0.324729 -0.216411 -0.213158 -0.366653 -0.233629 -0.185456 -0.536799 0.286358 0.253634 0.281935 0.272806 0.281829 0.239605 0.225239 0.243155 0.242141 0.228508 0.220845 0.220221 0.246714 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 O N N N C C C C C C C C C C C C C C C C -0.268665 -0.212867 -0.249507 -0.092962 -0.099290 0.386611 0.383072 -0.062116 0.195451 0.044337 -0.099846 -0.213292 -0.127537 0.345187 -0.042900 0.023194 0.012081 -0.123498 0.008512 0.043052 0.150982 0.00000 3.06329878e-01 -1.08679933e+00 -6.01754212e-01 3.35756112e+02 9.34594149e-01 2.15441033e+02 -1.88015633e+01 1.66032215e+00 1.02400484e+02 -5.8276 -1.2493 -0.0013 -0.0010 -0.0006 4.2567 22.5810 37.1509 43.7731 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5737 37.1228 43.7722 72.0769 91.5069 100.2993 111.4517 135.3066 190.5861 200.6263 216.5638 240.7712 258.4691 262.5047 274.1525 316.4981 342.0182 379.6755 422.5888 453.1317 455.6844 483.8326 512.7392 545.9139 558.6315 581.3598 625.3195 637.8079 669.6164 695.0255 702.3726 726.6104 742.9816 777.2425 799.1926 810.2620 816.6078 818.7904 886.9759 896.8207 915.7054 929.4775 954.6472 960.5980 980.8862 982.8280 984.5869 1005.7319 1010.8595 1013.2519 1049.1491 1079.7586 1092.3917 1093.3397 1112.1147 1155.1773 1171.9570 1178.3645 1182.4775 1196.8527 1210.8674 1232.2932 1248.3064 1280.7449 1293.9799 1340.2270 1381.3657 1391.1961 1396.9568 1401.8747 1425.4913 1434.1501 1443.3538 1458.7874 1466.7347 1474.5539 1480.3980 1513.9006 1571.9549 1585.8519 1590.9668 1617.4779 1625.1229 2957.7653 2997.8300 3045.1508 3125.4643 3136.7443 3138.7364 3147.2657 3158.5583 3163.7618 3170.2440 3173.2902 3177.0877 3247.0148 6.1212 5.0584 5.6794 4.0564 5.3896 4.1960 4.6128 4.8949 3.3733 1.6001 6.1764 3.7662 4.6918 2.1441 4.1684 4.9831 6.6533 6.7281 6.8101 3.0976 3.1087 5.8530 4.4713 4.8239 4.5456 5.3621 6.0353 4.4544 7.0130 2.1981 6.2990 3.4826 5.0623 1.3041 1.6013 5.7973 3.5124 1.6379 1.3439 1.4015 1.5571 8.0022 5.4077 1.8178 5.8475 1.3320 1.5052 6.7422 1.4618 3.9593 2.0749 2.0889 1.7861 2.0437 1.2597 1.3597 1.6152 1.1391 1.6176 1.9632 2.5764 2.3994 4.9106 1.6363 1.4853 3.0627 2.4696 7.3391 3.1537 2.7887 2.3399 1.5688 2.7514 2.0943 1.0523 1.1477 2.7734 5.4167 7.7265 6.2450 6.3272 6.5244 6.6411 1.0331 1.0889 1.1039 1.0991 1.0873 1.0859 1.0896 1.0948 1.0924 1.0924 1.1010 1.0973 1.0998 0.0018 0.0041 0.0064 0.0124 0.0266 0.0249 0.0338 0.0528 0.0722 0.0379 0.1707 0.1286 0.1847 0.0871 0.1846 0.2941 0.4586 0.5714 0.7165 0.3747 0.3803 0.8073 0.6926 0.8470 0.8358 1.0678 1.3904 1.0676 1.8527 0.6256 1.8309 1.0833 1.6465 0.4642 0.6026 2.2425 1.3800 0.6470 0.6229 0.6641 0.7693 4.0732 2.9037 0.9883 3.3148 0.7580 0.8597 4.0181 0.8801 2.3950 1.3456 1.4349 1.2558 1.4394 0.9179 1.0690 1.3071 0.9319 1.3326 1.6569 2.2257 2.1467 4.5085 1.5814 1.4652 3.2413 2.7765 8.3689 3.6261 3.2290 2.8014 1.9011 3.3772 2.6259 1.3339 1.4703 3.5811 7.3145 11.2490 9.2536 9.4360 10.0570 10.3338 5.3252 5.7655 6.0312 6.3256 6.3030 6.3032 6.3590 6.4354 6.4422 6.4686 6.5321 6.5260 6.8319 1.5192 1.5644 0.8768 5.2495 3.7244 8.3778 2.8138 1.1967 4.5688 0.2590 2.0271 6.1492 1.8005 0.8489 2.0546 3.8037 1.9667 6.0857 0.5473 8.2771 2.6117 3.1259 4.4800 11.1640 2.3949 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