Gaussian 09 GINC-KIMIK2077 CBGUSER 000219750 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.1652999999999 0 1 AuxInfo=1/0/N:16,18,17,14,15,12,13,9,11,8,7,6,10,3,4,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:30ONN2N2N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;s2;;;s2s4;s6;s2;s3s7;s1s5s7;s4s5;s8;s8;s12;s13;s11;s14s15;s1;s9;s12;s13;s14;s15;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10334.inp" -scrdir="/scratch/" chk=000219750.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219750 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 16 14 14 14 14 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 15.9949146 14.0030740 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 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 2 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 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 1 1 2 2 2 3 4 4 5 5 6 7 7 8 8 9 11 12 12 13 13 14 14 15 15 16 16 16 17 18 18 18 10 18 3 6 8 9 6 11 10 11 7 9 10 12 13 19 16 14 20 15 21 17 22 17 23 24 25 26 27 28 29 30 1.3502 1.4638 1.3877 1.4024 1.443 1.345 1.3762 1.3591 1.3578 1.3913 1.4452 1.436 1.4148 1.4045 1.4085 1.0809 1.4897 1.3972 1.094 1.3948 1.0924 1.3976 1.09 1.3995 1.0899 1.102 1.1025 1.1025 1.0882 1.0946 1.0947 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 6 2 6 10 2 2 4 6 6 9 2 2 12 3 3 7 1 1 5 4 4 5 8 8 14 8 8 15 12 12 17 13 13 17 11 11 11 24 24 25 14 14 15 1 1 1 28 28 29 1 2 2 2 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 16 16 16 17 17 17 18 18 18 18 18 18 18 6 8 8 9 11 11 4 7 7 9 10 10 12 13 13 7 19 19 5 7 7 5 16 16 14 20 20 15 21 21 17 22 22 17 23 23 24 25 26 25 26 26 15 27 27 28 29 30 29 30 30 117.3856 109.9508 120.3694 129.6783 108.5909 115.225 118.2967 130.2752 106.0089 123.7157 105.6289 115.6999 138.671 120.021 119.2079 120.771 109.8205 123.3719 126.8076 120.9899 117.4542 121.5559 125.5066 118.1294 116.364 119.0335 121.3245 119.6414 119.1547 120.5496 120.2954 120.6817 119.3095 120.0088 120.534 119.5058 119.9602 112.0994 110.9185 110.9977 107.9322 107.9619 106.7095 119.8249 120.1317 120.0435 109.7379 109.7664 101.2641 110.8992 112.3771 112.3714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 10 10 10 6 8 3 3 8 8 3 3 6 6 2 2 11 11 6 6 11 11 10 10 2 2 4 4 6 6 10 10 6 6 9 9 2 2 13 13 2 2 12 12 4 4 4 5 5 5 8 8 20 20 8 8 21 21 12 12 22 22 13 13 23 23 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 18 18 18 3 3 6 6 6 6 8 8 8 8 9 9 6 6 11 11 10 10 11 11 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 5 7 28 29 30 9 9 4 7 4 7 12 13 12 13 7 19 2 7 5 16 1 7 4 16 9 10 9 10 3 19 3 19 1 5 1 5 14 20 14 20 15 21 15 21 24 25 26 24 25 26 17 22 17 22 17 23 17 23 15 27 15 27 14 27 14 27 -0.0241 179.9566 61.204 -60.9135 -179.8576 0.0077 179.6021 179.8958 0.0471 0.3505 -179.4982 169.5924 -10.3061 -10.9029 169.1985 -0.0607 179.888 -179.6532 0.172 -0.1562 179.9465 -179.9452 0.0749 0.0375 179.9365 -0.08 179.7876 -179.9412 -0.0737 0.0882 -179.8583 -179.731 0.3224 179.963 -0.0564 -0.2302 179.7505 179.9115 0.1872 -0.1916 -179.9159 179.9535 0.1679 0.0558 -179.7298 -2.2359 118.4917 -123.0571 177.8573 -61.415 57.0362 0.184 -179.8605 179.913 -0.1316 0.0902 -179.9581 179.8764 -0.1719 -0.0413 179.9497 -179.9964 -0.0054 -0.0982 179.9109 179.9504 -0.0406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7790 LenP2D= 25682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.01D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00461 0.00848 0.00907 0.01404 0.01449 0.01626 0.01684 0.01714 0.01743 0.01868 0.02002 0.02014 0.02047 0.02054 0.02074 0.02104 0.02106 0.02109 0.02119 0.02120 0.02131 0.02350 0.04777 0.07393 0.07501 0.10124 0.10644 0.13723 0.15969 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16020 0.16073 0.16883 0.21978 0.22004 0.23318 0.23777 0.24494 0.24820 0.25000 0.25000 0.25000 0.25082 0.25407 0.26608 0.30562 0.32723 0.33408 0.33442 0.33479 0.34207 0.34280 0.34331 0.34421 0.34549 0.34809 0.34833 0.35055 0.35504 0.36170 0.38098 0.38567 0.40334 0.41358 0.41684 0.41910 0.43752 0.44579 0.44926 0.45858 0.46003 0.47131 0.48130 0.51169 0.52048 0.53246 0.53460 0.55900 RFO step: Lambda=-1.74624305D-06. 1 2 3 0.00113306 0.00000127 0.00000000 0.00000074 0.00000057 0.00000057 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 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 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 2.59855 2.80303 2.67305 2.63326 2.71327 2.55781 2.58868 2.57251 2.55212 2.61805 2.70935 2.70242 2.68769 2.67921 2.67831 2.05481 2.84716 2.66654 2.06440 2.66324 2.06348 2.67051 2.07048 2.67309 2.07018 2.07804 2.08809 2.08718 2.06974 2.08304 2.08299 2.07689 2.04129 1.93023 2.07366 2.27930 1.85380 1.99510 2.07131 2.24603 1.85671 2.18045 1.84483 2.01076 2.42760 2.10291 2.07432 2.10595 1.93922 2.08759 2.25638 2.10430 2.06365 2.11524 2.19352 2.06081 2.02885 2.07815 2.08775 2.11728 2.08318 2.07989 2.12012 2.10992 2.07835 2.09491 2.10591 2.08147 2.09581 1.92349 1.92446 1.92479 1.91046 1.91435 1.86541 2.08326 2.10012 2.09980 1.92596 1.92594 1.81780 1.90439 1.94428 1.94451 0.00038 3.14083 1.05451 -1.05150 -3.14022 -0.00102 3.13986 3.14106 0.00003 0.00029 -3.14074 3.13000 -0.01059 -0.01247 3.13012 0.00162 -3.14153 -3.14051 0.00042 -0.00118 -3.14070 -3.14155 0.00122 0.00039 3.13994 0.00092 -3.14113 -3.14014 0.00100 -0.00162 -3.14146 3.14060 0.00076 3.14092 -0.00183 -0.00134 3.13910 -3.14019 0.00213 0.00038 -3.14048 3.14037 -0.00070 -0.00022 -3.14130 -0.03300 2.07804 -2.14911 3.11047 -1.06168 0.99436 -0.00016 3.14128 3.14068 -0.00106 -0.00016 3.14123 3.14090 -0.00089 -0.00021 3.14146 3.14153 0.00002 0.00037 -3.14130 -3.14102 0.00049 -0.00034 -0.00009 -0.00044 0.00008 -0.00003 -0.00023 -0.00004 -0.00008 0.00022 0.00012 -0.00019 0.00018 -0.00001 0.00002 -0.00004 0.00003 -0.00005 0.00018 -0.00002 0.00018 0.00002 0.00020 0.00003 0.00016 0.00005 0.00004 0.00004 0.00005 0.00006 0.00007 0.00007 0.00002 -0.00006 0.00023 -0.00016 -0.00008 -0.00009 0.00002 -0.00006 0.00011 -0.00015 0.00004 -0.00006 0.00008 -0.00001 0.00006 -0.00014 0.00008 0.00007 0.00012 -0.00019 0.00001 0.00007 -0.00008 0.00000 0.00006 -0.00006 -0.00001 0.00005 -0.00004 0.00000 0.00003 -0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00004 0.00006 0.00007 -0.00006 -0.00007 -0.00005 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00006 0.00005 -0.00004 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00009 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00008 0.00001 0.00006 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00018 0.00005 -0.00040 0.00009 0.00012 -0.00007 -0.00009 -0.00004 0.00007 0.00008 0.00004 0.00009 0.00002 0.00001 0.00002 0.00004 -0.00007 0.00016 -0.00002 0.00015 -0.00001 0.00010 0.00002 0.00011 0.00003 0.00002 0.00003 0.00004 0.00005 0.00003 0.00003 0.00002 0.00016 -0.00005 0.00024 -0.00020 0.00028 -0.00005 -0.00004 0.00003 -0.00006 0.00003 0.00004 0.00005 -0.00009 -0.00002 0.00003 -0.00001 -0.00021 0.00045 -0.00023 -0.00010 0.00017 -0.00007 0.00009 0.00002 -0.00011 0.00004 0.00007 -0.00012 0.00002 0.00003 -0.00005 -0.00002 0.00003 -0.00001 0.00000 0.00003 -0.00003 0.00005 0.00010 0.00012 -0.00010 -0.00013 -0.00005 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00024 -0.00003 -0.00011 -0.00010 -0.00014 0.00011 0.00001 0.00004 0.00003 0.00073 0.00015 -0.00031 -0.00024 0.00036 0.00042 -0.00183 -0.00183 -0.00254 -0.00254 -0.00094 -0.00035 0.00011 0.00004 0.00009 -0.00023 0.00024 -0.00001 -0.00010 0.00021 -0.00032 -0.00020 -0.00025 -0.00014 0.00080 0.00014 0.00064 -0.00003 -0.00013 0.00012 0.00004 0.00029 -0.00004 0.00031 -0.00004 0.00031 -0.00004 0.00011 -0.00004 0.00011 0.00003 0.00000 0.00007 -0.00026 -0.00029 -0.00022 0.00009 0.00007 -0.00027 -0.00028 0.00008 0.00005 -0.00008 -0.00011 -0.00005 -0.00002 -0.00003 -0.00001 -0.00004 -0.00006 -0.00001 -0.00003 -0.00068 -0.00037 -0.00066 0.00006 -0.00014 -0.00049 0.00010 -0.00016 0.00035 0.00026 -0.00030 0.00045 -0.00011 -0.00006 -0.00020 0.00001 -0.00031 0.00020 -0.00003 0.00019 0.00006 0.00025 0.00002 0.00017 0.00006 0.00013 0.00009 0.00011 0.00007 0.00010 0.00010 0.00000 -0.00029 0.00081 -0.00075 -0.00007 -0.00057 0.00016 -0.00013 0.00062 -0.00047 -0.00016 -0.00018 0.00027 -0.00009 0.00025 -0.00050 0.00025 0.00041 0.00077 -0.00118 0.00006 0.00004 -0.00010 -0.00003 0.00018 -0.00015 -0.00006 0.00041 -0.00035 -0.00007 0.00030 -0.00023 -0.00011 0.00004 0.00007 -0.00005 0.00004 0.00001 0.00037 0.00049 0.00041 -0.00047 -0.00059 -0.00025 0.00004 0.00006 -0.00010 -0.00004 -0.00006 -0.00038 0.00043 0.00001 0.00001 0.00000 0.00038 -0.00008 -0.00054 -0.00031 0.00041 0.00168 -0.00076 0.00022 -0.00223 -0.00125 0.00317 0.00298 0.00474 0.00455 -0.00089 0.00005 0.00084 -0.00030 -0.00011 0.00040 0.00008 -0.00031 0.00041 -0.00008 -0.00073 -0.00055 0.00020 0.00038 0.00103 -0.00003 0.00078 -0.00027 -0.00043 -0.00005 -0.00017 0.00021 -0.00020 -0.00068 -0.00001 -0.00049 0.00018 0.00008 -0.00001 -0.00011 0.00093 0.00091 0.00116 0.00138 0.00136 0.00161 -0.00002 0.00027 0.00047 0.00076 0.00006 0.00032 0.00016 0.00043 0.00007 0.00010 -0.00022 -0.00020 -0.00009 -0.00012 -0.00036 -0.00039 -0.00086 -0.00032 -0.00106 0.00015 -0.00001 -0.00055 0.00001 -0.00020 0.00042 0.00034 -0.00026 0.00055 -0.00009 -0.00006 -0.00018 0.00005 -0.00038 0.00036 -0.00005 0.00034 0.00005 0.00035 0.00004 0.00028 0.00009 0.00015 0.00012 0.00014 0.00012 0.00013 0.00013 0.00002 -0.00013 0.00077 -0.00050 -0.00027 -0.00030 0.00010 -0.00018 0.00065 -0.00053 -0.00013 -0.00014 0.00032 -0.00018 0.00024 -0.00047 0.00024 0.00020 0.00122 -0.00142 -0.00004 0.00021 -0.00018 0.00006 0.00020 -0.00026 -0.00002 0.00048 -0.00046 -0.00005 0.00034 -0.00029 -0.00013 0.00007 0.00006 -0.00005 0.00007 -0.00002 0.00042 0.00060 0.00053 -0.00057 -0.00072 -0.00030 0.00001 0.00008 -0.00009 -0.00003 -0.00006 -0.00014 0.00040 -0.00010 -0.00010 -0.00014 0.00049 -0.00006 -0.00050 -0.00027 0.00114 0.00184 -0.00107 -0.00002 -0.00187 -0.00083 0.00134 0.00116 0.00220 0.00201 -0.00183 -0.00030 0.00095 -0.00027 -0.00002 0.00017 0.00032 -0.00032 0.00031 0.00013 -0.00104 -0.00075 -0.00005 0.00025 0.00183 0.00011 0.00142 -0.00030 -0.00056 0.00007 -0.00013 0.00050 -0.00024 -0.00037 -0.00006 -0.00019 0.00014 0.00019 -0.00005 0.00001 0.00095 0.00090 0.00123 0.00112 0.00107 0.00140 0.00007 0.00035 0.00020 0.00048 0.00014 0.00037 0.00008 0.00032 0.00002 0.00007 -0.00026 -0.00021 -0.00013 -0.00018 -0.00036 -0.00042 2.59769 2.80271 2.67199 2.63340 2.71326 2.55726 2.58868 2.57231 2.55254 2.61839 2.70910 2.70297 2.68760 2.67915 2.67813 2.05485 2.84677 2.66690 2.06435 2.66358 2.06353 2.67086 2.07052 2.67337 2.07026 2.07819 2.08821 2.08732 2.06986 2.08317 2.08312 2.07692 2.04116 1.93099 2.07316 2.27903 1.85350 1.99520 2.07113 2.24668 1.85619 2.18032 1.84469 2.01108 2.42742 2.10315 2.07384 2.10619 1.93942 2.08880 2.25497 2.10426 2.06386 2.11506 2.19358 2.06101 2.02859 2.07813 2.08823 2.11682 2.08313 2.08022 2.11984 2.10979 2.07842 2.09497 2.10586 2.08154 2.09579 1.92392 1.92505 1.92532 1.90989 1.91363 1.86512 2.08327 2.10020 2.09971 1.92592 1.92587 1.81766 1.90479 1.94418 1.94441 0.00024 3.14132 1.05445 -1.05200 -3.14049 0.00012 -3.14149 3.13999 0.00001 -0.00158 -3.14156 3.13134 -0.00943 -0.01028 3.13213 -0.00021 3.14136 -3.13956 0.00015 -0.00120 -3.14053 -3.14123 0.00090 0.00070 3.14007 -0.00013 3.14131 -3.14019 0.00125 0.00021 -3.14135 -3.14116 0.00046 3.14036 -0.00176 -0.00147 3.13960 -3.14043 0.00176 0.00033 -3.14067 3.14050 -0.00052 -0.00027 -3.14129 -0.03204 2.07894 -2.14788 3.11159 -1.06061 0.99576 -0.00010 -3.14156 3.14089 -0.00057 -0.00002 -3.14158 3.14098 -0.00057 -0.00019 3.14154 3.14127 -0.00019 0.00025 -3.14148 -3.14138 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000440 0.000081 0.004422 0.001134 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.792277e-06 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 1 1 2 2 2 3 4 4 5 5 6 7 7 8 8 9 11 12 12 13 13 14 14 15 15 16 16 16 17 18 18 18 10 18 3 6 8 9 6 11 10 11 7 9 10 12 13 19 16 14 20 15 21 17 22 17 23 24 25 26 27 28 29 30 1.3751 1.4833 1.4145 1.3935 1.4358 1.3535 1.3699 1.3613 1.3505 1.3854 1.4337 1.4301 1.4223 1.4178 1.4173 1.0874 1.5067 1.4111 1.0924 1.4093 1.0919 1.4132 1.0957 1.4145 1.0955 1.0997 1.105 1.1045 1.0953 1.1023 1.1023 1.099 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 10 3 3 6 2 6 10 2 2 4 6 6 9 2 2 12 3 3 7 1 1 5 4 4 5 8 8 14 8 8 15 12 12 17 13 13 17 11 11 11 24 24 25 14 14 15 1 1 1 28 28 29 1 2 2 2 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 16 16 16 17 17 17 18 18 18 18 18 18 18 6 8 8 9 11 11 4 7 7 9 10 10 12 13 13 7 19 19 5 7 7 5 16 16 14 20 20 15 21 21 17 22 22 17 23 23 24 25 26 25 26 26 15 27 27 28 29 30 29 30 30 116.957 110.5938 118.8119 130.5944 106.2147 114.3106 118.677 128.6878 106.3817 124.9304 105.7008 115.208 139.0912 120.488 118.8497 120.6623 111.1089 119.6099 129.2811 120.5675 118.2382 121.1943 125.6796 118.0757 116.2447 119.0692 119.6194 121.3113 119.3571 119.1687 121.4741 120.8895 119.081 120.0296 120.6596 119.2593 120.0811 110.2081 110.2632 110.2822 109.4615 109.6842 106.8803 119.3622 120.328 120.3098 110.3491 110.348 104.1523 109.1136 111.399 111.4121 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 18 18 10 10 10 6 8 3 3 8 8 3 3 6 6 2 2 11 11 6 6 11 11 10 10 2 2 4 4 6 6 10 10 6 6 9 9 2 2 13 13 2 2 12 12 4 4 4 5 5 5 8 8 20 20 8 8 21 21 12 12 22 22 13 13 23 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 10 10 18 18 18 3 3 6 6 6 6 8 8 8 8 9 9 6 6 11 11 10 10 11 11 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 5 7 28 29 30 9 9 4 7 4 7 12 13 12 13 7 19 2 7 5 16 1 7 4 16 9 10 9 10 3 19 3 19 1 5 1 5 14 20 14 20 15 21 15 21 24 25 26 24 25 26 17 22 17 22 17 23 17 23 15 27 15 27 14 27 14 0.022 179.9562 60.4192 -60.2466 -179.9212 -0.0582 -180.0993 179.9692 0.0016 0.0166 -179.951 179.3359 -0.6067 -0.7147 179.3426 0.0929 180.0036 -179.938 0.0241 -0.0675 -179.9488 -179.9977 0.0701 0.0223 179.9056 0.0525 180.0265 -179.9167 0.0573 -0.0926 -179.9923 -180.0567 0.0436 179.9615 -0.1047 -0.0767 179.8571 -179.9197 0.1223 0.022 -179.9361 179.9297 -0.0404 -0.0129 -179.983 -1.8907 119.0627 -123.1349 178.2168 -60.8298 56.9726 -0.0094 -180.0178 179.948 -0.0605 -0.0091 -180.0205 179.9603 -0.0511 -0.0121 179.9926 179.9964 0.0011 0.0215 -179.9833 -179.967 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 228.1652999999999 AuxInfo=1/0/N:16,18,17,14,15,12,13,9,11,8,7,6,10,3,4,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:30ONN2N2N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;s2;;;s2s4;s6;s2;s3s7;s1s5s7;s4s5;s8;s8;s12;s13;s11;s14s15;s1;s9;s12;s13;s14;s15;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.636973 0.000000 4.386753 1.387662 0.000000 4.175808 2.521188 3.632051 0.000000 2.356793 4.135566 4.617389 2.445268 0.000000 3.653688 1.402448 2.284852 1.376244 2.755972 0.000000 2.363548 2.274536 2.276091 2.488134 2.419914 1.445231 0.000000 6.058242 1.443049 2.456173 3.214066 5.298153 2.575568 3.695982 0.000000 3.125654 2.219134 1.344964 3.623269 3.833518 2.295393 1.435950 3.582125 0.000000 1.350215 3.586169 3.683349 2.825703 1.357768 2.421559 1.414845 4.944312 2.667394 0.000000 3.610287 3.671386 4.542762 1.359090 1.391308 2.309857 2.757799 4.544791 4.149718 2.360139 0.000000 6.701885 2.466365 3.726023 3.071603 5.459856 3.052006 4.426374 1.404476 4.677564 5.448896 4.410104 0.000000 7.008446 2.459655 2.840486 4.591464 6.552257 3.799859 4.677423 1.408492 4.163808 6.030119 5.901085 2.445511 0.000000 8.096044 3.737869 4.865821 4.389532 6.813857 4.444718 5.805560 2.414419 5.946752 6.844338 5.693742 1.397194 2.803185 0.000000 8.347523 3.732959 4.232391 5.548828 7.707086 4.981921 5.996041 2.417318 5.554665 7.309568 6.901029 2.806556 1.394790 2.420154 0.000000 4.805325 4.955993 5.959762 2.444480 2.448634 3.682248 4.246711 5.585997 5.637219 3.697755 1.489716 5.119037 6.977737 6.222992 7.808349 0.000000 8.830436 4.235089 5.074633 5.472563 7.825241 5.247284 6.475066 2.792070 6.317795 7.664718 6.819340 2.428598 2.426380 1.397560 1.399464 7.488759 0.000000 1.463765 5.956715 5.826908 5.031527 2.725993 4.825189 3.699886 7.340702 4.586129 2.404970 4.117297 7.834696 8.374310 9.228105 9.684287 4.959676 10.069657 0.000000 3.141441 3.254687 2.139327 4.637210 4.455943 3.348201 2.256155 4.551020 1.080925 3.146773 5.009158 5.714923 4.942334 6.946232 6.331122 6.495169 7.213930 4.570105 0.000000 6.301417 2.713566 4.085334 2.330750 4.759872 2.760319 4.196131 2.183374 4.773797 4.984262 3.578447 1.094036 3.443374 2.158946 3.900516 4.118825 3.415324 7.294710 5.848619 0.000000 6.853924 2.686902 2.498287 5.103750 6.769856 4.077431 4.639810 2.177454 3.816898 6.044596 6.326229 3.436047 1.092397 3.895580 2.162411 7.538882 3.416930 8.278516 4.404361 4.349424 0.000000 8.728570 4.615134 5.830353 4.776245 7.213979 5.106089 6.523335 3.401502 6.828113 7.427911 5.977921 2.152037 3.893176 1.089991 3.408775 6.253298 2.159858 9.760024 7.859017 2.471853 4.985571 0.000000 9.141836 4.608925 4.872473 6.583208 8.669206 5.924547 6.824334 3.405713 6.213467 8.180297 7.926223 3.896451 2.151912 3.408056 1.089897 8.872832 2.160975 10.518837 6.872970 4.990399 2.482654 4.309362 0.000000 5.724362 5.008739 6.182111 2.551624 3.391427 3.921245 4.795689 5.353259 6.092928 4.516429 2.160783 4.636414 6.734545 5.572862 7.393658 1.102025 6.899625 6.007813 7.042543 3.584195 7.428938 5.454193 8.473405 0.000000 5.010907 5.605403 6.545606 3.169518 2.764422 4.317984 4.741243 6.273276 6.139245 4.042327 2.146520 5.787520 7.678319 6.877478 8.513734 1.102493 8.170596 4.977823 6.936216 4.755556 8.231542 6.857225 9.585344 1.782726 0.000000 4.979662 5.630935 6.561709 3.196936 2.735019 4.337003 4.741360 6.307911 6.142886 4.022579 2.147545 5.897800 7.660405 6.979287 8.506294 1.102543 8.213929 4.929227 6.933544 4.945236 8.175360 7.006063 9.550262 1.783103 1.769203 0.000000 9.913876 5.323291 6.136849 6.466516 8.853260 6.316767 7.560774 3.880274 7.395495 8.737178 7.797280 3.413193 3.410562 2.159687 2.160461 8.366382 1.088205 11.141665 8.274972 4.309748 4.312977 2.488969 2.488575 7.694666 9.036535 9.081494 0.000000 2.103121 6.205774 6.207041 5.037828 2.702930 5.004548 4.035461 7.537307 5.037382 2.708053 4.018131 7.897399 8.655052 9.278140 9.922808 4.684757 10.205673 1.094649 5.122086 7.263009 8.649432 9.730716 10.805186 5.750324 4.469373 4.762067 11.261878 0.000000 2.103491 6.202783 6.204049 5.035988 2.699614 5.002706 4.034155 7.531564 5.035549 2.706471 4.015160 7.941947 8.601301 9.312293 9.873762 4.681690 10.196038 1.094667 5.121298 7.355844 8.560740 9.794201 10.730089 5.735437 4.817475 4.419786 11.251139 1.803181 0.000000 1.992237 6.626846 6.289566 5.992039 3.778723 5.623796 4.355053 8.050373 4.973639 3.232970 5.165768 8.667999 8.977901 10.064222 10.327983 6.053630 10.821681 1.095438 4.715817 8.205872 8.763702 10.657825 11.099306 7.096606 6.056412 6.007650 11.904379 1.819686 1.819639 0.000000 0.9650981 0.2435050 0.1953158 -10.01765 -9.98742 -9.98564 -9.95678 -9.95378 -9.94180 -9.92987 -9.90558 -9.90499 -9.90495 -9.90283 -9.90266 -9.89389 -1.01484 -0.98522 -0.90737 -0.82364 -0.80673 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6.594902 8.675411 5.944401 6.820662 3.430454 6.190252 8.188870 7.940967 3.926752 2.166912 3.436250 1.095492 8.908210 2.180467 10.566270 6.804947 5.019072 2.515001 4.345665 0.000000 5.725633 4.960100 6.174997 2.533110 3.379065 3.895075 4.776000 5.304852 6.063005 4.499668 2.150313 4.572179 6.712984 5.539604 7.391154 1.099653 6.897450 5.997556 7.041613 3.487429 7.392311 5.417880 8.483739 0.000000 5.009197 5.586278 6.566828 3.182426 2.760945 4.314198 4.741933 6.254962 6.133234 4.034796 2.155019 5.796038 7.656783 6.905765 8.514208 1.104970 8.196710 4.953735 6.965476 4.776665 8.173970 6.904665 9.582582 1.799962 0.000000 4.980079 5.610383 6.582637 3.205975 2.734011 4.330808 4.741462 6.290001 6.136443 4.016487 2.154894 5.843850 7.688865 6.958308 8.553108 1.104486 8.244384 4.908985 6.962843 4.829730 8.198442 6.963785 9.619207 1.802036 1.774712 0.000000 9.979005 5.356486 6.151978 6.493757 8.879411 6.361889 7.589009 3.920807 7.411746 8.772242 7.827361 3.448072 3.445397 2.181690 2.182726 8.405169 1.095261 11.208212 8.263895 4.358425 4.358366 2.514542 2.516378 7.706969 9.074833 9.125271 0.000000 2.133626 6.231900 6.278930 5.056374 2.713597 5.023221 4.082991 7.553534 5.096495 2.742211 4.017937 7.939245 8.661209 9.330934 9.946252 4.668733 10.254798 1.102295 5.239387 7.298427 8.616502 9.795095 10.819171 5.727236 4.428640 4.728039 11.318098 0.000000 2.133594 6.230678 6.277965 5.054544 2.710925 5.021803 4.081708 7.552077 5.095126 2.740973 4.015343 7.940855 8.657020 9.332202 9.942519 4.666451 10.253555 1.102270 5.238209 7.302560 8.610261 9.798233 10.813875 5.714837 4.779665 4.383569 11.316946 1.796039 0.000000 2.050670 6.714677 6.423147 6.047322 3.806963 5.690104 4.451574 8.128969 5.097909 3.300424 5.190832 8.748032 9.068198 10.158889 10.432521 6.057463 10.933408 1.099045 4.902851 8.252124 8.832104 10.748827 11.205358 7.094874 6.029971 5.984729 12.023100 1.818514 1.818635 0.000000 0.9648761 0.2422549 0.1941170 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= 196 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7783 LenP2D= 25648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.21D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -795.491530981402 -795.516889354502 -0.025358373099 -795.702135558664 -0.185246204162 -795.709224789712 -0.007089231048 -795.756664937381 -0.047440147670 -795.760872745144 -0.004207807762 -795.761261417415 -0.000388672271 -795.761296302745 -0.000034885330 -795.761303239946 -0.000006937201 -795.761326878092 -0.000023638146 -795.761326907902 -0.000000029810 -795.761327132564 -0.000000224662 -795.761327230124 -0.000000097560 -795.761327246040 -0.000000015916 -795.761327246897 -0.000000000857 -795.761327247008 -0.000000000111 -795.761327246979 0.000000000028 -795.761327247033 -0.000000000054 -795.761327247 18 7.923724040748e+02 -4.294942080658e+03 1.485998675494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.36260727e-01 3.31102946e-01 3.39368400e-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 8 7 7 7 7 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 -0.002202981 -0.010712610 -0.000848159 -0.006871061 0.015370549 0.000739784 0.012763479 -0.021568527 -0.001076368 0.007723361 -0.005254251 -0.000784751 0.002723555 -0.001563225 -0.000157486 -0.011968522 0.000953748 -0.000261536 0.014974203 0.003461725 0.000279685 -0.013211600 -0.007677488 -0.000053220 -0.007044201 0.016760642 0.001645002 0.011328467 0.013957095 0.000943516 -0.000179464 -0.012388576 -0.000641314 -0.008943272 0.009966322 -0.001708071 -0.006472886 -0.010335737 0.000227066 0.002318810 0.008182865 -0.000470150 0.007017150 -0.005633090 0.000807816 -0.000269675 0.013220260 0.001488508 0.011332351 0.003094480 0.000435172 -0.002524097 -0.007514394 -0.000590623 0.003018948 -0.006218847 -0.000547687 -0.001610891 -0.003239485 0.000949992 -0.002832770 0.000733200 -0.000347801 0.000658491 0.003594979 -0.000428676 0.002484228 -0.002759815 0.000431407 0.001007755 -0.003727938 -0.000432976 -0.002117905 -0.000493063 -0.001451348 -0.002102394 -0.001005819 0.000895569 0.004824092 0.001442735 0.000152335 -0.003234233 0.003989940 -0.002249006 -0.003137651 0.003557679 0.002889422 -0.007451287 0.001806643 0.000163895 0.021568527 0.006405827 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -795.765909975563 -795.766045082138 -0.000135106575 -795.766045260754 -0.000000178616 -795.766103565749 -0.000058304995 -795.766101929079 0.000001636670 -795.766104111428 -0.000002182349 -795.766104092483 0.000000018945 -795.766104121539 -0.000000029056 -795.766104122276 -0.000000000737 -795.766104122403 -0.000000000127 -795.766104122395 0.000000000008 -795.766104122 11 7.920618658265e+02 -4.287773546508e+03 1.482599949337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817955 -14.092135 -14.041931 -14.014062 -14.010104 -10.021166 -9.989286 -9.988564 -9.956619 -9.956137 -9.944356 -9.934030 -9.907822 -9.907410 -9.905399 -9.905043 -9.903247 -9.896531 -1.002660 -0.980547 -0.911651 -0.828317 -0.804809 -0.759350 -0.748988 -0.684256 -0.677061 -0.672571 -0.662149 -0.602891 -0.580563 -0.574619 -0.543723 -0.526814 -0.512388 -0.492819 -0.466819 -0.453616 -0.439935 -0.430327 -0.418589 -0.409765 -0.397493 -0.392225 -0.390697 -0.384156 -0.374942 -0.371829 -0.355196 -0.353112 -0.326638 -0.321041 -0.316188 -0.311106 -0.304992 -0.272140 -0.266443 -0.261872 -0.247739 -0.228181 -0.225859 -0.219017 -0.202757 -0.085356 -0.061329 -0.039560 -0.028656 0.001109 0.032688 0.079599 0.086800 0.089008 0.096284 0.107716 0.108224 0.120497 0.130688 0.137253 0.140497 0.146800 0.150424 0.154854 0.166220 0.168281 0.171729 0.173729 0.180640 0.187246 0.198235 0.215230 0.218289 0.220532 0.238261 0.242865 0.244877 0.245523 0.253320 0.264061 0.266314 0.271620 0.276563 0.278376 0.285951 0.290794 0.300260 0.307298 0.312318 0.320236 0.332507 0.334449 0.352311 0.359729 0.363851 0.370016 0.372596 0.383625 0.388100 0.390222 0.398740 0.401296 0.407966 0.413422 0.424482 0.426753 0.435413 0.445845 0.466454 0.470029 0.477663 0.496467 0.504743 0.522058 0.536018 0.552399 0.566999 0.574373 0.593959 0.603999 0.620242 0.627574 0.633515 0.640605 0.665557 0.670121 0.700161 0.709264 0.724341 0.736202 0.748714 0.761595 0.787644 0.803469 0.822734 0.863307 0.872047 0.893995 0.913217 0.926543 0.955920 0.960614 0.965204 0.986235 0.997057 1.017586 1.026035 1.044940 1.066779 1.069331 1.076270 1.106884 1.122796 1.137367 1.141799 1.154150 1.192127 1.220081 1.239789 1.287735 1.321264 1.376941 1.401179 1.426938 1.473155 1.510527 1.530103 1.756325 22.289984 22.349056 22.451161 22.504928 22.554467 22.560183 22.579959 22.588693 22.627868 22.636726 22.683498 22.720914 22.774204 31.456570 31.498539 31.523986 31.547287 41.528577 29.115998 22.044816 22.048086 22.045152 22.045009 15.955289 15.953019 15.957306 15.956261 15.958359 15.953247 15.950881 15.955824 15.955686 15.956077 15.954323 15.954132 15.955053 2.476056 1.909551 1.905733 2.121925 1.783108 1.730509 1.807194 1.705286 1.613021 1.609204 1.743351 1.694304 1.657790 1.716611 1.583458 1.721447 1.450466 1.639470 1.687058 1.299550 1.172238 1.508778 1.257685 1.379650 1.408784 1.084754 1.449057 1.398246 1.375804 1.324517 1.141560 1.114339 1.081482 1.441484 1.395423 2.128124 1.422501 1.443633 1.993675 1.666318 1.995869 1.444853 1.432232 1.936018 1.464298 1.838554 1.824070 1.409856 1.680246 1.920478 2.056893 2.446102 2.092522 1.204361 1.391509 1.495885 1.749726 1.365198 1.302265 1.455221 1.079182 1.619147 1.595914 1.837566 1.806965 1.079896 1.449748 1.484819 1.058271 1.578922 1.848354 1.195686 1.543021 1.618248 1.426454 1.650300 1.239512 1.350676 1.730707 1.304676 1.500646 1.670662 1.503870 1.287249 1.619857 1.493609 1.830857 1.322815 1.554043 1.359070 1.544840 1.340308 1.981902 1.707946 1.967908 1.413117 2.598381 1.912308 1.538550 1.849742 2.087038 2.223503 1.430489 2.085097 1.481905 2.371042 2.533109 2.810504 2.923823 1.530594 1.888004 2.036142 1.549918 2.532575 2.294447 2.975612 2.063375 3.076065 2.244036 2.050565 2.859785 2.583834 2.087338 2.281628 2.295485 2.164913 2.574168 2.119783 2.660696 2.435565 2.163205 2.478984 2.679693 2.457941 2.677769 2.930342 2.704132 2.836319 2.882386 2.798420 2.717431 2.904177 2.769714 2.755821 2.785940 2.746545 2.771140 2.504955 2.530526 2.876600 2.661397 2.921995 2.798098 2.739008 2.890301 2.768205 2.750190 2.932675 2.755471 2.752391 2.746477 3.683236 3.129482 3.916435 3.870986 3.683732 3.504801 5.385851 57.408821 57.408934 57.408329 57.391548 57.408142 57.406179 57.407526 57.400065 57.387656 57.391314 57.396584 57.393299 57.382002 80.085092 80.055479 80.072542 80.068480 105.842577 7.920618658265D+02 PT1720.200S 2017-11-27T19:08:46.000+01:00 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 O N N N N 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 -0.235194 -0.273560 0.002105 -0.062644 -0.094626 0.107066 0.017766 0.424343 -0.412106 0.167458 0.048500 -0.356990 -0.405428 -0.230153 -0.203225 -0.759024 -0.248244 -0.505676 0.284057 0.306444 0.284685 0.230792 0.232933 0.248025 0.240187 0.240505 0.232883 0.243243 0.243349 0.232530 0.00000 -10.02117 -9.98929 -9.98856 -9.95662 -9.95614 -9.94436 -9.93403 -9.90782 -9.90741 -9.90540 -9.90504 -9.90325 -9.89653 -1.00266 -0.98055 -0.91165 -0.82832 -0.80481 -0.75935 -0.74899 -0.68426 -0.67706 -0.67257 -0.66215 -0.60289 -0.58056 -0.57462 -0.54372 -0.52681 -0.51239 -0.49282 -0.46682 -0.45362 -0.43994 -0.43033 -0.41859 -0.40976 -0.39749 -0.39222 -0.39070 -0.38416 -0.37494 -0.37183 -0.35520 -0.35311 -0.32664 -0.32104 -0.31619 -0.31111 -0.30499 -0.27214 -0.26644 -0.26187 -0.24774 -0.22818 -0.22586 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0.281628 0.312511 0.287516 0.225957 0.228484 0.245156 0.239329 0.239141 0.228760 0.242776 0.242805 0.234260 0.00000 -8.38884756e-01 3.60035239e-01 1.23251673e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1322 0.9151 0.0313 2.3205 -81.5124 -98.9798 -107.8963 1.2759 0.2333 0.2387 14.6171 -2.8503 -11.7668 1.2759 0.2333 0.2387 -28.2768 -3.1716 9.3263 5.1811 -12.5511 2.2238 -14.6344 -4.0866 3.2569 0.4943 -4572.4689 -1409.0615 -127.9132 121.6463 2.4676 50.1734 -24.2907 -6.3406 -30.5551 -1108.2786 -1007.8159 -283.1569 -4.7889 -0.4249 3.2736 0 -795.7661041 8.088E-9 1.55E-4 10.8674639,-2.1191431,-8.7483208,0.9485681,0.1734842,0.177436 C01 [X(C13H12N4O1)] -0.8388848 0.3600352 0.0123252 @ 0.000173072 0.000224151 -0.000001460 -0.000275022 -0.000648121 -0.000055551 0.000039040 0.000353762 0.000228894 -0.000121360 -0.000048407 0.000033603 -0.000141677 0.000188522 -0.000024448 -0.000071727 0.000159788 -0.000087176 -0.000001232 0.000311543 0.000101740 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AuxInfo=1/0/N:16,18,17,14,15,12,13,9,11,8,7,6,10,3,4,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:30ONN2N2N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;s2;;;s2s4;s6;s2;s3s7;s1s5s7;s4s5;s8;s8;s12;s13;s11;s14s15;s1;s9;s12;s13;s14;s15;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000219750 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H12N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.1652999999999 0 1 AuxInfo=1/0/N:16,18,17,14,15,12,13,9,11,8,7,6,10,3,4,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:30ONN2N2N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;s2;;;s2s4;s6;s2;s3s7;s1s5s7;s4s5;s8;s8;s12;s13;s11;s14s15;s1;s9;s12;s13;s14;s15;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10842.inp" -scrdir="/scratch/" chk=000219750-Freq.chk nprocshared=4 mem=3GB #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 000219750 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 16 14 14 14 14 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 15.9949146 14.0030740 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 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 2 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 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| 0.000679 0.000159 0.079917 0.015743 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.003196e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1217.3456365895 204 480 204 63 63 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 30 30 30 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 0 228.1652999999999 AuxInfo=1/0/N:16,18,17,14,15,12,13,9,11,8,7,6,10,3,4,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:30ONN2N2N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;s2;;;s2s4;s6;s2;s3s7;s1s5s7;s4s5;s8;s8;s12;s13;s11;s14s15;s1;s9;s12;s13;s14;s15;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.664074 0.000000 4.443137 1.414517 0.000000 4.203666 2.490910 3.643605 0.000000 2.367204 4.109978 4.632791 2.443878 0.000000 3.673479 1.393459 2.308504 1.369869 2.736076 0.000000 2.400916 2.263676 2.295939 2.486210 2.415880 1.433729 0.000000 6.079282 1.435803 2.453564 3.184076 5.270832 2.570409 3.680276 0.000000 3.165611 2.214085 1.353536 3.610455 3.825124 2.282616 1.430059 3.565746 0.000000 1.375094 3.577825 3.710595 2.828584 1.350523 2.411510 1.422265 4.931834 2.672489 0.000000 3.623093 3.642564 4.555933 1.361312 1.385413 2.294589 2.751995 4.516975 4.136388 2.353506 0.000000 6.739628 2.477341 3.755620 3.045996 5.442020 3.066248 4.433643 1.417774 4.688115 5.452456 4.386050 0.000000 7.029960 2.456433 2.801406 4.579413 6.536890 3.800864 4.659679 1.417300 4.133033 6.022086 5.890688 2.463397 0.000000 8.147613 3.758083 4.891552 4.389932 6.816580 4.474364 5.824367 2.438288 5.962251 6.863499 5.694774 1.411074 2.826193 0.000000 8.386539 3.745080 4.210684 5.555202 7.710757 5.002021 5.996423 2.439966 5.540261 7.319683 6.910204 2.831270 1.409325 2.440964 0.000000 4.823135 4.941858 5.988833 2.460435 2.456710 3.685732 4.257785 5.570729 5.640758 3.704174 1.506651 5.094197 6.985250 6.223655 7.833758 0.000000 8.887799 4.261236 5.085328 5.488916 7.841366 5.283855 6.495679 2.825546 6.328094 7.691337 6.838106 2.456757 2.453627 1.413173 1.414540 7.515942 0.000000 1.483299 5.987011 5.897425 5.055865 2.738953 4.846352 3.745940 7.363471 4.642875 2.437277 4.124074 7.864888 8.405456 9.273801 9.731590 4.958430 10.128392 0.000000 3.226597 3.245211 2.113952 4.645935 4.490346 3.349521 2.279566 4.521224 1.087358 3.194636 5.028826 5.720508 4.879385 6.949738 6.281698 6.532468 7.199248 4.682587 0.000000 6.316517 2.701517 4.107426 2.274990 4.718307 2.751615 4.185288 2.175885 4.769405 4.965892 3.527201 1.092437 3.448018 2.187865 3.923616 4.064524 3.452361 7.297569 5.850058 0.000000 6.843293 2.659735 2.409090 5.070509 6.728113 4.049420 4.589353 2.170174 3.749215 6.006605 6.292624 3.444483 1.091949 3.917967 2.187584 7.528070 3.450871 8.283576 4.294900 4.337008 0.000000 8.785471 4.640060 5.867910 4.781715 7.220949 5.141759 6.550223 3.428610 6.853128 7.452815 5.982338 2.166674 3.921835 1.095652 3.436272 6.250230 2.178816 9.806334 7.877110 2.511452 5.013570 0.000000 9.176644 4.620973 4.836889 6.594901 8.675410 5.944401 6.820663 3.430454 6.190253 8.188870 7.940966 3.926752 2.166912 3.436250 1.095491 8.908209 2.180467 10.566269 6.804947 5.019073 2.515002 4.345664 0.000000 5.725633 4.960101 6.174997 2.533110 3.379065 3.895076 4.776000 5.304852 6.063005 4.499667 2.150313 4.572180 6.712985 5.539605 7.391155 1.099652 6.897450 5.997556 7.041613 3.487429 7.392311 5.417881 8.483739 0.000000 5.009196 5.586278 6.566828 3.182426 2.760945 4.314198 4.741932 6.254961 6.133234 4.034795 2.155018 5.796039 7.656783 6.905766 8.514207 1.104970 8.196710 4.953735 6.965475 4.776664 8.173970 6.904664 9.582581 1.799961 0.000000 4.980079 5.610383 6.582637 3.205976 2.734011 4.330809 4.741462 6.290001 6.136443 4.016487 2.154895 5.843851 7.688866 6.958308 8.553108 1.104486 8.244385 4.908985 6.962843 4.829730 8.198442 6.963785 9.619207 1.802036 1.774712 0.000000 9.979006 5.356487 6.151978 6.493757 8.879411 6.361889 7.589010 3.920807 7.411746 8.772241 7.827361 3.448073 3.445396 2.181690 2.182726 8.405170 1.095261 11.208212 8.263895 4.358426 4.358367 2.514543 2.516378 7.706971 9.074833 9.125272 0.000000 2.133626 6.231901 6.278930 5.056375 2.713597 5.023221 4.082991 7.553534 5.096495 2.742211 4.017938 7.939246 8.661210 9.330935 9.946253 4.668733 10.254798 1.102295 5.239388 7.298427 8.616502 9.795095 10.819171 5.727236 4.428640 4.728039 11.318099 0.000000 2.133594 6.230677 6.277965 5.054545 2.710925 5.021803 4.081707 7.552077 5.095125 2.740973 4.015343 7.940855 8.657020 9.332202 9.942519 4.666451 10.253555 1.102271 5.238208 7.302559 8.610260 9.798232 10.813874 5.714836 4.779665 4.383569 11.316946 1.796039 0.000000 2.050671 6.714677 6.423148 6.047322 3.806963 5.690104 4.451574 8.128970 5.097909 3.300425 5.190832 8.748032 9.068199 10.158890 10.432522 6.057463 10.933408 1.099045 4.902851 8.252124 8.832104 10.748827 11.205358 7.094874 6.029970 5.984729 12.023100 1.818514 1.818635 0.000000 C13H12N4O 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 0 228.1652999999999 AuxInfo=1/0/N:16,18,17,14,15,12,13,9,11,8,7,6,10,3,4,5,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:30ONN2N2N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;s2;;;s2s4;s6;s2;s3s7;s1s5s7;s4s5;s8;s8;s12;s13;s11;s14s15;s1;s9;s12;s13;s14;s15;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9648762 0.2422549 0.1941170 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= 8778 NPrTT= 45564 LenC2= 7783 LenP2D= 25648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.21D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -795.504997195019 -795.529994632127 -0.024997437109 -795.710563296286 -0.180568664158 -795.715896816633 -0.005333520348 -795.761326761375 -0.045429944742 -795.765546235119 -0.004219473744 -795.765984381991 -0.000438146872 -795.766018397753 -0.000034015762 -795.766024691070 -0.000006293317 -795.766102756545 -0.000078065475 -795.766102671931 0.000000084614 -795.766103016026 -0.000000344095 -795.766103080949 -0.000000064923 -795.766103097194 -0.000000016245 -795.766103098483 -0.000000001289 -795.766103098599 -0.000000000116 -795.766103098607 -0.000000000008 -795.766103098628 -0.000000000020 -795.766103099 18 7.920618631491e+02 -4.287773529833e+03 1.482599926996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941000. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.55D-15 1.08D-09 XBig12= 6.64D+02 1.39D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.55D-15 1.08D-09 XBig12= 2.34D+02 3.29D+00. 90 vectors produced by pass 2 Test12= 9.55D-15 1.08D-09 XBig12= 1.07D+00 1.01D-01. 90 vectors produced by pass 3 Test12= 9.55D-15 1.08D-09 XBig12= 6.51D-04 2.15D-03. 73 vectors produced by pass 4 Test12= 9.55D-15 1.08D-09 XBig12= 1.48D-07 3.73D-05. 16 vectors produced by pass 5 Test12= 9.55D-15 1.08D-09 XBig12= 1.17D-11 3.51D-07. 2 vectors produced by pass 6 Test12= 9.55D-15 1.08D-09 XBig12= 1.77D-15 4.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 451 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.675 -0.072 187.154 0.115 0.293 74.825 509.290 4.937 403.508 0.256 0.755 115.915 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1844.300S 2017-11-27T19:17:30.000+01:00 -18.81795 -14.09214 -14.04193 -14.01406 -14.01010 -10.02117 -9.98929 -9.98856 -9.95662 -9.95614 -9.94436 -9.93403 -9.90782 -9.90741 -9.90540 -9.90504 -9.90324 -9.89653 -1.00266 -0.98055 -0.91165 -0.82832 -0.80481 -0.75935 -0.74899 -0.68426 -0.67706 -0.67257 -0.66215 -0.60289 -0.58056 -0.57462 -0.54372 -0.52682 -0.51239 -0.49282 -0.46682 -0.45361 -0.43994 -0.43033 -0.41859 -0.40977 -0.39749 -0.39223 -0.39070 -0.38416 -0.37494 -0.37183 -0.35520 -0.35311 -0.32664 -0.32104 -0.31619 -0.31111 -0.30499 -0.27214 -0.26644 -0.26187 -0.24774 -0.22818 -0.22586 -0.21902 -0.20276 -0.08536 -0.06133 -0.03956 -0.02866 0.00111 0.03269 0.07960 0.08680 0.08901 0.09628 0.10772 0.10822 0.12049 0.13069 0.13725 0.14050 0.14681 0.15043 0.15485 0.16622 0.16828 0.17173 0.17373 0.18063 0.18724 0.19824 0.21522 0.21829 0.22053 0.23826 0.24286 0.24487 0.24553 0.25331 0.26406 0.26631 0.27162 0.27656 0.27837 0.28595 0.29079 0.30026 0.30729 0.31231 0.32023 0.33251 0.33445 0.35231 0.35973 0.36385 0.37001 0.37260 0.38363 0.38810 0.39022 0.39874 0.40129 0.40798 0.41344 0.42447 0.42676 0.43541 0.44584 0.46645 0.47003 0.47766 0.49646 0.50475 0.52205 0.53602 0.55240 0.56700 0.57437 0.59396 0.60399 0.62024 0.62758 0.63352 0.64060 0.66557 0.67012 0.70017 0.70924 0.72434 0.73619 0.74871 0.76160 0.78764 0.80346 0.82273 0.86331 0.87204 0.89399 0.91322 0.92653 0.95591 0.96061 0.96520 0.98622 0.99705 1.01759 1.02603 1.04494 1.06678 1.06934 1.07627 1.10688 1.12280 1.13737 1.14180 1.15415 1.19213 1.22008 1.23979 1.28773 1.32126 1.37691 1.40118 1.42694 1.47315 1.51053 1.53010 1.75632 22.28998 22.34905 22.45116 22.50493 22.55447 22.56018 22.57996 22.58869 22.62787 22.63673 22.68350 22.72091 22.77421 31.45657 31.49854 31.52398 31.54729 41.52858 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 O N N N N 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 -0.246429 -0.278166 -0.001898 -0.067564 -0.081550 0.126620 0.037484 0.401353 -0.408897 0.158931 0.035807 -0.355806 -0.400369 -0.226151 -0.203910 -0.745145 -0.246722 -0.505907 0.281625 0.312513 0.287523 0.225963 0.228481 0.245156 0.239325 0.239140 0.228756 0.242774 0.242806 0.234256 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 O N N N N C C C C C C C C C C C C C -0.246429 -0.278166 -0.001898 -0.067564 -0.081550 0.126620 0.037484 0.401353 -0.127272 0.158931 0.035807 -0.043293 -0.112846 -0.000188 0.024571 -0.021525 -0.017966 0.213929 0.00000 8.44995981e-01 3.45794374e-01 6.03222333e-04 2.82674760e+02 -7.15664734e-02 1.87153657e+02 1.14629337e-01 2.92578475e-01 7.48245748e+01 -4.5241 -2.3444 -0.0005 0.0001 0.0004 9.8950 42.3017 46.3048 69.5811 1 2 3 4 5 6 7 8 9 10 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