Gaussian 09 GINC-KIMIK2028 CBGUSER 000264770 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.16129999999987 0 1 AuxInfo=1/0/N:17,13,15,10,18,12,11,7,14,9,8,16,6,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:29O1NNN2N2NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s2;s2s3;s4s8;s7;s10;s2s4;s7;s6s11;s13s14;s1s5s9;s11;s3s5;s10;s12;s13;s3;s15;s17;s17;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16551.inp" -scrdir="/scratch/" chk=000264770.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264770 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 10 10 11 11 12 13 13 14 15 17 17 17 18 16 7 8 12 8 18 22 9 12 16 18 14 28 29 10 13 9 16 11 19 14 17 20 15 21 15 23 24 25 26 27 1.2008 1.4354 1.398 1.4397 1.3956 1.4329 1.0126 1.3961 1.3365 1.4616 1.2944 1.41 1.0091 1.0097 1.4075 1.4012 1.4208 1.4707 1.3928 1.0921 1.4276 1.493 1.0794 1.3927 1.0907 1.4111 1.0891 1.0988 1.1016 1.0998 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 8 18 9 16 14 14 28 2 2 10 2 2 3 4 4 8 7 7 11 10 10 14 2 2 4 7 7 15 6 6 11 13 13 14 1 1 5 11 11 11 24 24 25 3 3 5 2 2 2 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 17 17 17 18 18 18 8 12 12 18 22 22 12 18 28 29 29 10 13 13 3 9 9 8 16 16 11 19 19 14 17 17 4 20 20 15 21 21 11 15 15 14 23 23 5 9 9 24 25 26 25 26 26 5 27 27 127.1987 127.3507 105.4505 114.959 121.2749 123.6636 106.7546 124.9036 117.194 116.6764 112.5521 119.0762 119.9777 120.9431 130.3783 106.8465 122.7746 109.5753 129.355 121.0694 120.3025 119.615 120.0825 119.033 120.0411 120.9247 111.3731 121.4282 127.1952 119.2701 120.6386 120.0845 120.8406 119.157 119.8511 120.5928 119.3895 119.9997 119.1393 128.7886 112.0721 111.9664 111.2827 112.4314 108.0611 106.4656 106.3077 124.2171 114.1156 121.6656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 12 7 7 12 12 7 7 8 8 18 18 22 22 8 8 22 22 12 12 9 9 18 18 16 16 28 28 29 29 2 2 13 13 2 2 10 10 2 2 3 3 4 4 8 8 7 7 19 19 10 10 17 17 10 10 10 14 14 14 7 7 21 21 6 6 11 11 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 7 7 7 7 8 8 8 8 12 12 12 12 8 8 8 8 18 18 18 18 9 9 12 12 16 16 18 18 14 14 14 14 10 10 10 10 13 13 13 13 9 9 9 9 16 16 16 16 11 11 11 11 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 10 13 10 13 3 9 3 9 4 20 4 20 2 9 2 9 5 27 5 27 8 16 2 20 1 9 3 27 11 15 11 15 11 19 11 19 15 21 15 21 4 16 4 16 1 5 1 5 14 17 14 17 6 15 6 15 24 25 26 24 25 26 14 23 14 23 13 23 13 23 -124.2286 56.3931 55.9306 -123.4477 0.4057 -179.8675 -179.7256 0.0012 179.8382 0.4755 -0.0302 -179.3929 179.2651 -0.424 2.8174 -176.8716 0.7929 -179.6842 177.1449 -3.3322 -0.045 179.7525 0.0463 179.3637 -179.7765 0.153 -0.6817 179.8298 25.4113 -159.0672 163.202 -21.2765 -179.46 0.5727 -0.088 179.9448 -179.8793 1.0701 0.7543 -178.2963 0.0265 -179.7907 179.7791 -0.0382 0.3403 -179.5808 -179.8825 0.1964 -0.2651 179.3408 179.702 -0.6921 175.4472 -0.0434 -4.1551 -179.6457 118.1268 -120.8166 -1.6848 -62.2749 58.7817 177.9135 -1.0638 -179.518 177.9922 -0.462 -174.8499 3.5949 0.7168 179.1616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7517 LenP2D= 25080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.50D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00563 0.00879 0.01166 0.01199 0.01338 0.01408 0.01494 0.01514 0.01562 0.01665 0.01668 0.01756 0.01790 0.01836 0.01872 0.02015 0.02048 0.02069 0.02080 0.02113 0.02130 0.02147 0.04918 0.05632 0.07149 0.07202 0.14665 0.15892 0.15989 0.15995 0.15997 0.15997 0.16000 0.16002 0.16025 0.16078 0.16189 0.21198 0.22393 0.22488 0.23576 0.24601 0.24783 0.24922 0.24995 0.24998 0.25048 0.25141 0.25353 0.27466 0.33179 0.33439 0.33500 0.33716 0.33843 0.34470 0.34589 0.34746 0.34843 0.35041 0.36131 0.37014 0.38640 0.39763 0.40020 0.40512 0.41160 0.43090 0.44061 0.44187 0.44560 0.45496 0.45603 0.45769 0.46071 0.47088 0.47297 0.51489 0.55564 0.62834 0.99621 RFO step: Lambda=-2.20129195D-06. 1 2 3 0.00147424 0.00000366 0.00000000 0.00003515 0.00003497 0.00003497 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 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 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 2.37325 2.72138 2.62579 2.68466 2.61388 2.65869 1.93260 2.66433 2.52752 2.76701 2.48043 2.63310 1.91872 1.92031 2.67495 2.67464 2.66440 2.78222 2.66272 2.07125 2.71418 2.86476 2.05454 2.65725 2.07096 2.69271 2.07187 2.09513 2.09554 2.08262 2.07380 2.21776 2.23350 1.83188 2.01586 2.13642 2.13060 1.83977 2.13370 2.11664 2.10600 2.05981 2.09465 2.09878 2.08971 2.25564 1.88046 2.14661 1.90553 2.27505 2.10256 2.11989 2.07868 2.08458 2.07268 2.11441 2.09606 1.96712 2.11381 2.20182 2.08945 2.09734 2.09567 2.09892 2.09971 2.08456 2.10988 2.08743 2.08564 2.10072 2.20474 1.97772 1.95141 1.94971 1.94163 1.87513 1.87175 1.86992 2.18978 2.00052 2.09288 -2.16588 0.98604 0.96485 -2.16641 0.02346 3.13214 -3.10926 -0.00059 -3.13581 0.03545 -0.00318 -3.11511 3.11181 0.00761 -0.00372 -3.10793 0.00626 -3.13819 3.12189 -0.02256 -0.00573 3.12547 0.00551 3.11565 -3.14041 -0.00005 -0.00990 3.13469 -0.02311 3.11725 -3.12276 0.01761 -3.12607 0.02467 0.00524 -3.12720 -3.13961 0.04291 0.01229 -3.08839 0.00392 -3.12848 3.11512 -0.01729 0.02292 -3.11736 -3.13006 0.01285 -0.01703 3.13376 3.11538 -0.01701 -3.13130 0.01151 0.00119 -3.13919 2.08558 -2.09544 -0.00667 -1.04669 1.05547 -3.13893 -0.01770 -3.13602 3.08301 -0.03531 -3.13465 -0.01630 0.00573 3.12407 0.00058 -0.00006 0.00015 -0.00007 -0.00009 0.00002 0.00002 0.00029 0.00000 0.00024 -0.00007 -0.00041 -0.00021 -0.00017 -0.00002 0.00006 -0.00014 -0.00010 0.00005 0.00003 0.00012 0.00008 0.00007 0.00003 0.00001 0.00005 0.00001 0.00006 0.00001 -0.00003 0.00002 -0.00006 -0.00012 0.00018 0.00004 0.00005 -0.00009 0.00015 -0.00010 -0.00003 -0.00005 0.00009 0.00001 -0.00003 0.00002 0.00000 -0.00004 0.00004 -0.00010 0.00010 -0.00001 0.00003 -0.00001 -0.00001 -0.00005 0.00000 0.00006 -0.00019 0.00007 0.00012 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00004 -0.00001 -0.00002 -0.00004 0.00000 0.00003 0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 0.00000 0.00003 -0.00002 0.00001 0.00008 -0.00002 0.00010 0.00000 0.00004 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00017 0.00008 -0.00017 -0.00005 0.00008 -0.00003 0.00003 0.00001 0.00002 0.00004 -0.00008 -0.00006 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00003 -0.00008 -0.00001 0.00000 0.00011 -0.00010 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 0.00003 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00080 -0.00010 0.00010 -0.00021 -0.00003 -0.00037 -0.00003 0.00050 0.00008 -0.00015 0.00045 -0.00036 -0.00020 -0.00017 -0.00008 0.00003 -0.00014 -0.00038 -0.00008 0.00003 0.00012 0.00009 0.00002 -0.00010 0.00000 0.00005 0.00000 0.00010 -0.00012 -0.00007 -0.00001 -0.00007 0.00000 0.00007 0.00020 0.00020 -0.00040 -0.00006 -0.00070 -0.00023 -0.00024 -0.00004 0.00009 -0.00007 -0.00002 0.00005 0.00007 -0.00014 -0.00012 0.00029 -0.00018 0.00003 0.00003 -0.00006 0.00002 -0.00005 0.00003 0.00004 0.00016 -0.00017 0.00002 -0.00002 0.00000 0.00008 0.00000 -0.00009 0.00003 0.00000 -0.00002 -0.00031 -0.00035 0.00064 0.00013 -0.00042 -0.00013 0.00003 -0.00017 0.00058 0.00017 0.00032 -0.00049 -0.00056 -0.00057 -0.00054 -0.00056 -0.00025 -0.00064 -0.00026 -0.00065 0.00146 0.00029 0.00147 0.00030 -0.00043 0.00001 -0.00047 -0.00003 -0.00007 0.00026 -0.00002 0.00031 0.00117 0.00066 -0.00163 -0.00039 0.00140 -0.00049 0.00033 -0.00001 0.00699 0.00630 -0.00145 -0.00214 0.00006 -0.00009 0.00008 -0.00008 0.00029 0.00027 0.00027 0.00025 -0.00030 0.00015 -0.00065 -0.00021 -0.00104 0.00097 -0.00159 0.00042 -0.00042 -0.00074 -0.00027 -0.00059 -0.00025 0.00043 0.00006 0.00074 -0.00101 -0.00116 -0.00079 -0.00133 -0.00148 -0.00111 -0.00026 -0.00016 -0.00024 -0.00015 0.00059 0.00049 -0.00009 -0.00019 -0.00036 0.00006 0.00005 0.00008 -0.00024 0.00050 0.00011 -0.00010 -0.00010 0.00093 -0.00065 -0.00018 -0.00001 0.00000 0.00010 0.00012 -0.00006 0.00020 0.00029 0.00003 0.00004 0.00018 0.00013 0.00026 0.00003 0.00005 0.00005 0.00010 0.00016 0.00001 0.00006 0.00002 -0.00035 0.00033 -0.00015 0.00015 0.00001 0.00046 0.00055 -0.00004 -0.00016 0.00031 -0.00007 0.00006 0.00001 -0.00011 -0.00014 0.00030 -0.00012 -0.00008 0.00017 0.00011 -0.00012 0.00001 -0.00023 0.00014 0.00009 -0.00051 -0.00011 0.00066 -0.00004 -0.00001 0.00005 -0.00020 -0.00004 0.00024 -0.00008 0.00000 0.00008 0.00025 0.00042 -0.00067 -0.00019 0.00029 -0.00008 -0.00019 0.00031 -0.00015 -0.00018 -0.00052 0.00071 0.00157 0.00154 0.00144 0.00141 0.00029 0.00229 0.00039 0.00239 0.00025 -0.00137 0.00014 -0.00147 0.00268 0.00042 0.00250 0.00023 -0.00073 -0.00068 -0.00054 -0.00049 0.00405 0.00086 -0.00258 -0.00089 0.00034 0.00102 -0.00004 -0.00009 -0.00186 -0.00106 -0.00498 -0.00418 0.00005 0.00022 0.00007 0.00024 -0.00032 -0.00029 -0.00035 -0.00032 -0.00407 -0.00124 -0.00223 0.00059 0.00296 0.00223 -0.00054 -0.00127 0.00028 0.00037 0.00011 0.00020 0.00043 -0.00037 0.00034 -0.00045 0.00265 0.00248 0.00243 0.00274 0.00257 0.00252 0.00026 0.00032 0.00023 0.00029 -0.00070 -0.00075 0.00010 0.00004 0.00043 -0.00004 0.00015 -0.00013 -0.00027 0.00013 0.00008 0.00040 -0.00003 0.00078 -0.00020 -0.00054 -0.00021 -0.00017 0.00002 0.00015 -0.00020 -0.00017 0.00021 0.00006 0.00016 0.00027 0.00015 0.00016 0.00004 0.00010 0.00004 0.00020 0.00003 -0.00006 0.00004 -0.00005 -0.00035 0.00040 0.00005 0.00034 -0.00038 0.00039 -0.00016 -0.00002 -0.00015 0.00052 0.00002 -0.00001 -0.00001 -0.00006 -0.00006 0.00017 -0.00024 0.00021 -0.00001 0.00014 -0.00009 -0.00006 -0.00022 0.00009 0.00013 -0.00047 0.00005 0.00049 -0.00002 -0.00003 0.00005 -0.00012 -0.00004 0.00015 -0.00005 0.00000 0.00005 -0.00006 0.00008 -0.00003 -0.00006 -0.00013 -0.00021 -0.00015 0.00014 0.00044 -0.00001 -0.00021 0.00022 0.00101 0.00097 0.00090 0.00086 0.00004 0.00165 0.00013 0.00175 0.00171 -0.00107 0.00161 -0.00117 0.00226 0.00043 0.00203 0.00020 -0.00080 -0.00042 -0.00056 -0.00018 0.00522 0.00152 -0.00422 -0.00128 0.00173 0.00053 0.00030 -0.00010 0.00512 0.00523 -0.00643 -0.00632 0.00011 0.00012 0.00015 0.00016 -0.00003 -0.00002 -0.00008 -0.00007 -0.00436 -0.00110 -0.00288 0.00039 0.00192 0.00320 -0.00213 -0.00085 -0.00014 -0.00037 -0.00016 -0.00038 0.00017 0.00006 0.00040 0.00029 0.00164 0.00132 0.00165 0.00141 0.00109 0.00141 0.00000 0.00016 -0.00001 0.00014 -0.00010 -0.00026 0.00000 -0.00015 2.37368 2.72134 2.62594 2.68453 2.61361 2.65882 1.93267 2.66473 2.52749 2.76779 2.48023 2.63256 1.91851 1.92015 2.67497 2.67480 2.66419 2.78205 2.66292 2.07131 2.71434 2.86503 2.05469 2.65741 2.07100 2.69281 2.07192 2.09533 2.09558 2.08256 2.07384 2.21772 2.23315 1.83228 2.01591 2.13676 2.13021 1.84016 2.13353 2.11662 2.10585 2.06032 2.09467 2.09877 2.08970 2.25558 1.88040 2.14678 1.90529 2.27526 2.10256 2.12003 2.07859 2.08452 2.07246 2.11450 2.09619 1.96666 2.11386 2.20231 2.08943 2.09731 2.09572 2.09880 2.09967 2.08471 2.10983 2.08743 2.08569 2.10066 2.20482 1.97770 1.95135 1.94959 1.94143 1.87498 1.87188 1.87035 2.18978 2.00032 2.09309 -2.16487 0.98701 0.96575 -2.16556 0.02350 3.13379 -3.10913 0.00115 -3.13410 0.03438 -0.00157 -3.11628 3.11407 0.00804 -0.00169 -3.10772 0.00546 -3.13861 3.12133 -0.02274 -0.00052 3.12699 0.00130 3.11437 -3.13868 0.00049 -0.00960 3.13459 -0.01799 3.12249 -3.12919 0.01128 -3.12597 0.02479 0.00539 -3.12704 -3.13964 0.04288 0.01221 -3.08845 -0.00044 -3.12958 3.11224 -0.01690 0.02483 -3.11416 -3.13220 0.01200 -0.01717 3.13339 3.11523 -0.01739 -3.13113 0.01157 0.00158 -3.13890 2.08722 -2.09413 -0.00502 -1.04528 1.05656 -3.13752 -0.01770 -3.13587 3.08300 -0.03517 -3.13475 -0.01656 0.00573 3.12392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000583 0.000089 0.006493 0.001475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.269168e-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 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 10 10 11 11 12 13 13 14 15 17 17 17 18 16 7 8 12 8 18 22 9 12 16 18 14 28 29 10 13 9 16 11 19 14 17 20 15 21 15 23 24 25 26 27 1.2559 1.4401 1.3895 1.4207 1.3832 1.4069 1.0227 1.4099 1.3375 1.4642 1.3126 1.3934 1.0153 1.0162 1.4155 1.4154 1.4099 1.4723 1.409 1.0961 1.4363 1.516 1.0872 1.4062 1.0959 1.4249 1.0964 1.1087 1.1089 1.1021 1.0974 -DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 7 7 8 8 8 18 9 16 14 14 28 2 2 10 2 2 3 4 4 8 7 7 11 10 10 14 2 2 4 7 7 15 6 6 11 13 13 14 1 1 5 11 11 11 24 24 25 3 3 5 2 2 2 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 17 17 17 18 18 18 8 12 12 18 22 22 12 18 28 29 29 10 13 13 3 9 9 8 16 16 11 19 19 14 17 17 4 20 20 15 21 21 11 15 15 14 23 23 5 9 9 24 25 26 25 26 26 5 27 27 127.0685 127.9701 104.9592 115.5004 122.4079 122.0742 105.4108 122.2517 121.2745 120.6651 118.0184 120.0148 120.2511 119.7316 129.2385 107.7424 122.9917 109.1787 130.3507 120.468 121.4606 119.0997 119.4376 118.7558 121.1466 120.0955 112.7079 121.1125 126.155 119.7168 120.1685 120.073 120.2591 120.3045 119.4364 120.8871 119.6011 119.4985 120.3624 126.3224 113.3152 111.8075 111.7104 111.2474 107.437 107.2431 107.1384 125.4654 114.6214 119.913 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 8 8 12 12 7 7 12 12 7 7 8 8 18 18 22 22 8 8 22 22 12 12 9 9 18 18 16 16 28 28 29 29 2 2 13 13 2 2 10 10 2 2 3 3 4 4 8 8 7 7 19 19 10 10 17 17 10 10 10 14 14 14 7 7 21 21 6 6 11 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 7 7 7 7 8 8 8 8 12 12 12 12 8 8 8 8 18 18 18 18 9 9 12 12 16 16 18 18 14 14 14 14 10 10 10 10 13 13 13 13 9 9 9 9 16 16 16 16 11 11 11 11 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 10 13 10 13 3 9 3 9 4 20 4 20 2 9 2 9 5 27 5 27 8 16 2 20 1 9 3 27 11 15 11 15 11 19 11 19 15 21 15 21 4 16 4 16 1 5 1 5 14 17 14 17 6 15 6 15 24 25 26 24 25 26 14 23 14 23 13 23 13 -124.0958 56.4962 55.2819 -124.1262 1.3444 179.4582 -178.1477 -0.0339 -179.6684 2.0311 -0.1824 -178.4829 178.2939 0.4358 -0.2131 -178.0711 0.3587 -179.805 178.8712 -1.2925 -0.3285 179.0761 0.316 178.5138 -179.9322 -0.0028 -0.567 179.6046 -1.324 178.6055 -178.9208 1.0087 -179.1108 1.4133 0.3003 -179.1756 -179.8862 2.4583 0.704 -176.9514 0.2249 -179.2487 178.4832 -0.9905 1.313 -178.6115 -179.3394 0.7361 -0.976 179.5513 178.4982 -0.9746 -179.4105 0.6594 0.0679 -179.8622 119.495 -120.0601 -0.3819 -59.9707 60.4742 -179.8477 -1.0143 -179.6809 176.6435 -2.0231 -179.602 -0.9341 0.3281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 230.16129999999987 AuxInfo=1/0/N:17,13,15,10,18,12,11,7,14,9,8,16,6,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:29O1NNN2N2NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s2;s2s3;s4s8;s7;s10;s2s4;s7;s6s11;s13s14;s1s5s9;s11;s3s5;s10;s12;s13;s3;s15;s17;s17;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.675558 0.000000 4.132551 2.535767 0.000000 3.111528 2.293772 3.631164 0.000000 2.299453 4.136335 2.411278 3.790098 0.000000 10.229830 5.638471 6.701332 7.824120 9.075850 0.000000 6.069262 1.435396 3.170961 3.676661 5.246762 4.203549 0.000000 3.656988 1.397986 1.395638 2.301480 2.756580 6.596858 2.537933 0.000000 2.411909 2.263654 2.472472 1.396112 2.432041 7.848433 3.665367 1.420751 0.000000 6.978865 2.450538 4.261128 4.399106 6.284691 3.725134 1.407519 3.617067 4.606720 0.000000 8.319575 3.731062 5.264965 5.765251 7.461570 2.467820 2.428860 4.838480 5.935781 1.392816 0.000000 4.357834 1.439670 3.635826 1.336516 4.562904 6.592586 2.576910 2.258178 2.193444 3.194184 4.526720 0.000000 6.737260 2.456385 3.388110 4.641715 5.626418 3.711108 1.401243 3.178346 4.429281 2.443937 2.830787 3.656267 0.000000 8.826664 4.231370 5.393640 6.433141 7.734713 1.410033 2.796036 5.203513 6.441270 2.430630 1.427601 5.225097 2.435381 0.000000 8.110758 3.725497 4.569351 5.949024 6.903225 2.432742 2.410653 4.507527 5.791129 2.805938 2.456567 4.861029 1.392665 1.411115 0.000000 1.200772 3.664641 2.936509 2.591532 1.461642 9.114056 5.004097 2.517555 1.470680 5.971789 7.274858 3.634194 5.622271 7.718713 6.981698 0.000000 9.390440 4.949726 6.540023 6.765585 8.649434 2.919949 3.796431 6.072232 7.062495 2.500187 1.492975 5.533679 4.323695 2.541198 3.829762 8.401620 0.000000 3.495801 3.746019 1.432857 4.150221 1.294357 8.095551 4.574499 2.385069 2.771348 5.635705 6.673793 4.563325 4.775366 6.810240 5.948712 2.444754 7.905770 0.000000 6.782616 2.662326 4.601141 4.146236 6.347773 4.619490 2.166345 3.789217 4.525375 1.092109 2.158133 3.019264 3.427034 3.426835 3.897873 5.878515 2.710041 5.861738 0.000000 5.277819 2.204201 4.627614 2.166976 5.638581 6.451545 2.881788 3.284293 3.247281 3.156155 4.371429 1.079445 3.976971 5.169384 4.997493 4.656717 5.214850 5.626715 2.879879 0.000000 6.362423 2.691691 3.096253 4.607887 5.173723 4.585706 2.170419 3.044670 4.226310 3.433552 3.921196 3.848436 1.090663 3.423449 2.156819 5.262224 5.413984 4.338910 4.327493 4.323063 0.000000 5.143856 2.834428 1.012645 4.407858 3.326769 5.983252 2.985195 2.107286 3.388116 4.007099 4.792653 4.152620 2.942042 4.755435 3.923404 3.948339 6.085073 2.164977 4.518630 5.035034 2.744360 0.000000 8.756513 4.601553 5.121615 6.770094 7.424562 2.659165 3.396802 5.233481 6.524386 3.894989 3.444871 5.749098 2.148113 2.171238 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10.778695 6.192169 7.278699 8.343103 9.641990 1.009104 4.774530 7.166194 8.400160 4.038124 2.663925 7.101124 4.494781 2.075331 3.307157 9.671243 2.585005 8.663960 4.774530 6.914687 5.437477 6.555004 3.620091 2.364084 2.477403 3.674494 8.952609 0.000000 10.640675 6.161775 6.938427 8.394952 9.336271 1.009680 4.744569 6.994647 8.302318 4.493582 3.341971 7.214059 3.985916 2.070259 2.601396 9.496814 3.897151 8.284429 5.456959 7.157673 4.693175 6.143501 2.409555 3.832030 3.858854 4.983724 8.475734 1.679067 0.000000 1.1568006 0.2087364 0.1897422 -13.98917 -10.00056 -9.99218 -9.98896 -9.97541 -9.96825 -9.96752 -9.93910 -9.93483 -9.93406 -9.93132 -9.92921 -9.91702 -0.96904 -0.95673 -0.91236 -0.87485 -0.84754 -0.82130 -0.79093 -0.73583 -0.71407 -0.69111 -0.65478 -0.61031 -0.60494 -0.59800 -0.57634 -0.56856 -0.51783 -0.50502 -0.50016 -0.49827 -0.47759 -0.44362 -0.43882 -0.42210 -0.41975 -0.41528 -0.40891 -0.40517 -0.39913 -0.38463 -0.36998 -0.35531 -0.35083 -0.34441 -0.34006 -0.33496 -0.30879 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187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13245 0.85920 0.97681 0.83057 1.13524 1.22833 1.04417 0.23649 0.36262 0.35051 1.15920 0.83096 0.82521 0.74411 0.97613 1.00221 1.10634 0.09319 0.17075 0.38354 1.15914 0.83115 0.82778 0.72053 0.99501 0.99885 1.12686 0.14186 0.17354 0.39637 1.15983 0.83024 0.89264 0.76546 0.99635 1.02657 0.88083 0.02066 0.20541 0.24833 1.15974 0.83036 0.88899 0.70967 1.10686 0.95060 0.87968 0.17769 0.04105 0.26237 1.15916 0.83121 0.82492 0.78544 0.96775 1.03327 1.12694 0.21090 0.25882 0.43176 1.17427 0.81412 0.75465 0.32533 0.80322 0.91938 0.88823 -0.09824 -0.06872 0.05066 1.17427 0.81415 0.76094 0.23239 0.88269 0.84729 0.85708 -0.00335 0.00387 0.16522 1.17426 0.81403 0.75474 0.42813 0.91359 0.84065 0.86855 -0.01763 0.12740 0.21836 1.17435 0.81394 0.75104 0.56174 0.92099 0.89825 0.81533 0.15287 0.26020 0.22942 1.17431 0.81398 0.75261 0.35100 0.91882 0.86678 0.82864 -0.10359 -0.11892 0.10147 1.17443 0.81419 0.77886 0.44761 0.88355 0.83259 0.84715 0.12117 0.13063 0.21186 1.17434 0.81403 0.75017 0.54465 0.93299 0.88672 0.81790 0.13182 0.16529 0.21241 1.17441 0.81395 0.76447 0.37892 0.83260 0.90016 0.83482 -0.03416 0.00958 0.10176 1.17429 0.81410 0.74619 0.52748 0.91428 0.89805 0.83584 0.08784 0.17242 0.20450 1.17445 0.81400 0.79095 0.24178 0.91170 0.83862 0.77975 0.14207 0.10707 0.16174 1.17414 0.81431 0.72202 0.73305 0.92116 0.91452 0.91843 0.22409 0.22281 0.20329 1.17448 0.81426 0.78138 0.43050 0.81146 0.93654 0.80467 0.15899 0.13157 0.18680 0.51475 0.21935 0.51320 0.20904 0.51545 0.21468 0.49216 0.18411 0.51735 0.24740 0.51154 0.26083 0.50825 0.24687 0.51159 0.24090 0.51014 0.25595 0.50385 0.18884 0.50371 0.20016 -14.1151 4.5699 1.8154 14.9471 -129.5103 -94.2209 -104.1506 4.3730 -4.9741 -2.7446 -20.2164 15.0731 5.1434 4.3730 -4.9741 -2.7446 -379.1599 31.6816 11.9027 -35.1781 60.8730 33.1916 11.3875 5.1034 8.2568 4.2751 -6479.3115 -931.6735 -395.7160 -159.6101 -295.7758 21.3168 -18.0902 -60.5799 -26.4584 -1118.4571 -1089.4157 -208.9600 -81.3008 32.8748 2.1050 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 0 230.16129999999987 AuxInfo=1/0/N:17,13,15,10,18,12,11,7,14,9,8,16,6,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:29O1NNN2N2NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s2;s2s3;s4s8;s7;s10;s2s4;s7;s6s11;s13s14;s1s5s9;s11;s3s5;s10;s12;s13;s3;s15;s17;s17;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.697242 0.000000 4.165790 2.505089 0.000000 3.129757 2.296568 3.620146 0.000000 2.362246 4.144941 2.417695 3.826328 0.000000 10.272675 5.672751 6.662426 7.871805 9.058496 0.000000 6.094089 1.440090 3.133568 3.685361 5.245060 4.232687 0.000000 3.681182 1.389507 1.383204 2.298226 2.769812 6.608896 2.533158 0.000000 2.436243 2.261126 2.454597 1.409903 2.453182 7.869347 3.664800 1.409938 0.000000 7.020828 2.473248 4.231332 4.427595 6.294220 3.725470 1.415523 3.629005 4.626090 0.000000 8.379826 3.773724 5.257244 5.811162 7.485067 2.453841 2.463956 4.871508 5.973012 1.409050 0.000000 4.370723 1.420661 3.590799 1.337504 4.570653 6.637007 2.570913 2.228928 2.186087 3.213544 4.564351 0.000000 6.778250 2.476045 3.368244 4.668326 5.632519 3.732074 1.415360 3.189320 4.442815 2.448294 2.852988 3.667343 0.000000 8.892238 4.279389 5.392466 6.486364 7.757341 1.393378 2.839339 5.240950 6.481725 2.448575 1.436280 5.268408 2.462687 0.000000 8.163991 3.759127 4.561303 5.989303 6.914966 2.444505 2.440016 4.531988 5.817390 2.814472 2.470814 4.888322 1.406157 1.424921 0.000000 1.255870 3.657347 2.911762 2.616001 1.464238 9.110447 4.993228 2.502139 1.472290 5.980005 7.298642 3.633919 5.621459 7.742450 6.991085 0.000000 9.477975 5.020298 6.555493 6.841270 8.697479 2.900602 3.856231 6.132476 7.129284 2.548186 1.515966 5.604474 4.368937 2.558259 3.860916 8.454868 0.000000 3.556602 3.705035 1.406918 4.147315 1.312586 8.016415 4.517945 2.359722 2.758040 5.585797 6.638462 4.519803 4.728068 6.775498 5.906792 2.432719 7.893312 0.000000 6.824461 2.684702 4.568475 4.178016 6.359039 4.616903 2.171205 3.800524 4.548050 1.096058 2.169063 3.046000 3.436098 3.444180 3.910329 5.891837 2.753337 5.813433 0.000000 5.293708 2.190097 4.588005 2.164895 5.654537 6.509281 2.875970 3.263065 3.247001 3.176242 4.408144 1.087214 3.985477 5.212084 5.022945 4.666082 5.287509 5.588912 2.911971 0.000000 6.406799 2.708290 3.102541 4.630277 5.193744 4.614675 2.182488 3.062673 4.241359 3.442867 3.947975 3.851076 1.095907 3.453856 2.173179 5.266275 5.463759 4.316464 4.341854 4.318287 0.000000 5.187412 2.818286 1.022685 4.412256 3.331500 5.923398 2.949100 2.115516 3.386701 3.977649 4.780223 4.121687 2.905004 4.740613 3.896014 3.933999 6.097468 2.133868 4.492195 5.006036 2.734105 0.000000 8.816870 4.641667 5.125998 6.818356 7.440790 2.679502 3.432541 5.265383 6.557168 3.910820 3.463320 5.783912 2.168504 2.184260 1.096389 7.636243 4.739856 6.378593 5.006702 5.948131 2.497121 4.390185 0.000000 10.066859 5.708282 6.905448 7.618555 9.093108 2.895952 4.512422 6.677626 7.756987 3.285405 2.185433 6.437053 4.891506 2.887152 4.230073 8.999895 1.108696 8.198262 3.518059 6.234672 5.974415 6.336666 4.996000 0.000000 10.248417 5.702112 7.408937 7.460848 9.564003 2.902298 4.509871 6.911406 7.870920 3.287741 2.184389 6.168729 4.885393 2.889135 4.229577 9.251410 1.108914 8.778804 3.531233 5.697169 5.951799 6.957055 4.990816 1.787658 0.000000 9.187153 4.984806 6.649713 6.533477 8.607795 3.988019 4.063912 6.094963 6.932271 2.650203 2.173394 5.362240 4.880094 3.478256 4.643783 8.248241 1.102075 7.927212 2.391721 4.990025 5.954834 6.328821 5.613512 1.779934 1.778910 0.000000 4.449316 4.598480 2.114288 5.238635 2.088979 8.283261 5.199594 3.330854 3.854564 6.232712 7.142251 5.541442 5.215249 7.142623 6.242505 3.430754 8.388552 1.097407 6.541677 6.592318 4.771488 2.410840 6.587550 8.570433 9.300554 8.501143 0.000000 10.891150 6.263597 7.377829 8.396523 9.751731 1.015341 4.842323 7.262174 8.479464 4.066791 2.670496 7.132428 4.563713 2.107447 3.371639 9.751838 2.539105 8.736006 4.789517 6.912569 5.514801 6.664395 3.692460 2.363937 2.358155 3.631385 9.023363 0.000000 10.764581 6.249077 7.034231 8.475395 9.439946 1.016186 4.826611 7.096176 8.393218 4.546484 3.378886 7.274144 4.053700 2.102009 2.654720 9.581437 3.915940 8.347386 5.507695 7.195206 4.763576 6.236355 2.454277 3.852531 3.851152 5.004075 8.530060 1.741526 0.000000 1.1501091 0.2071822 0.1884776 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= 195 195 195 195 195 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7511 LenP2D= 25034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.29D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 195 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -811.455511069762 -810.619246009738 0.836265060024 -811.445067566342 -0.825821556604 -811.779385425446 -0.334317859104 -811.788074018849 -0.008688593403 -811.803279086613 -0.015205067764 -811.804675269416 -0.001396182803 -811.805091127080 -0.000415857664 -811.805244417298 -0.000153290218 -811.805266807507 -0.000022390208 -811.805270369906 -0.000003562399 -811.805226293562 0.000044076344 -811.805225770035 0.000000523527 -811.805226585603 -0.000000815568 -811.805226601895 -0.000000016292 -811.805226638076 -0.000000036181 -811.805226640890 -0.000000002814 -811.805226641041 -0.000000000151 -811.805226641052 -0.000000000011 -811.805226641032 0.000000000020 -811.805226641 20 8.084990349449e+02 -4.319681568916e+03 1.485035207385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.55330107e+00 1.79792943e+00 7.14227114e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.069412711 -0.043119702 -0.012489146 0.009029360 -0.003407186 -0.001487328 0.011588855 -0.012936389 -0.003626881 -0.002286863 -0.009279473 -0.004061365 0.010567981 0.005531616 0.003385346 0.010145874 -0.001679156 0.008274368 0.011474063 -0.006961105 0.002100407 0.004777834 -0.001566430 -0.001856446 -0.005670609 0.005895679 0.001854053 0.007325209 0.000513232 -0.001519755 -0.004085045 0.001302734 -0.001052388 0.004857091 0.017469688 0.009131257 0.005554832 0.004959512 -0.001503732 -0.011284003 0.000708731 -0.003793112 -0.002777471 0.003901569 -0.001550163 -0.065514247 0.037483476 0.010442019 -0.006886233 -0.008038953 0.002093428 -0.022640870 0.001585556 -0.001732747 0.000969182 -0.001219079 0.001403193 -0.003279152 -0.003444293 -0.002364995 0.002601879 0.000787561 -0.002039895 -0.005600947 0.006982358 0.002584149 -0.002353496 0.003703106 -0.002190789 -0.004508904 0.002895076 0.004423330 -0.004488116 -0.000050776 -0.001612542 0.002681931 -0.000411735 0.000415924 -0.000052790 -0.002445427 -0.000909596 -0.007699779 -0.008178119 0.005012592 -0.001858275 0.009017932 -0.007329185 0.069412711 0.013410841 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -811.815583849468 -811.815682270030 -0.000098420562 -811.815675027536 0.000007242494 -811.815684194387 -0.000009166851 -811.815684329617 -0.000000135230 -811.815684457820 -0.000000128204 -811.815684465041 -0.000000007220 -811.815684465641 -0.000000000600 -811.815684465688 -0.000000000047 -811.815684465720 -0.000000000032 -811.815684466 10 8.080705470064e+02 -4.310896556955e+03 1.480899549112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 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 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 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 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0.333140 0.227636 0.231127 0.231267 0.246847 0.236917 0.330950 0.313521 0.00000 -6.09384597e+00 1.71789040e+00 4.03656734e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -15.4890 4.3664 1.0260 16.1254 -126.7776 -95.8389 -104.2111 6.7053 -0.0644 -4.0143 -17.8351 13.1037 4.7314 6.7053 -0.0644 -4.0143 -456.6757 29.7531 9.4477 -33.2323 53.6107 4.4206 7.2977 4.8464 6.3790 9.4313 -6290.6010 -942.4359 -400.2921 -93.2960 -113.2070 39.5156 -24.5666 -36.9897 -29.5148 -1162.3232 -1093.3562 -210.0120 -119.2980 46.5791 5.9691 0 -811.8156845 7.866E-9 1.589E-4 -13.2599271,9.7422507,3.5176764,4.9852545,-0.0479159,-2.9845187 C01 [X(C12H11N5O1)] -6.093846 1.7178904 0.4036567 @ 0.000504052 -0.000306006 0.000000500 0.000110676 -0.000128187 0.000008905 -0.000047117 -0.000203778 -0.000068858 -0.000234943 -0.000220138 0.000371195 0.000008690 0.000234587 0.000212235 0.000072872 -0.000124992 -0.000102187 0.000044130 -0.000131755 0.000022703 0.000174729 0.000094534 0.000242010 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AuxInfo=1/0/N:17,13,15,10,18,12,11,7,14,9,8,16,6,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:29O1NNN2N2NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s2;s2s3;s4s8;s7;s10;s2s4;s7;s6s11;s13s14;s1s5s9;s11;s3s5;s10;s12;s13;s3;s15;s17;s17;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000264770 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H11N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.16129999999987 0 1 AuxInfo=1/0/N:17,13,15,10,18,12,11,7,14,9,8,16,6,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:29O1NNN2N2NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s2;s2s3;s4s8;s7;s10;s2s4;s7;s6s11;s13s14;s1s5s9;s11;s3s5;s10;s12;s13;s3;s15;s17;s17;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22986.inp" -scrdir="/scratch/" chk=000264770-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 000264770 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000618 0.000160 0.074626 0.021473 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.307542e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1210.1107656687 202 476 202 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 29 29 29 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 0 230.16129999999987 AuxInfo=1/0/N:17,13,15,10,18,12,11,7,14,9,8,16,6,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:29O1NNN2N2NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s2;s2s3;s4s8;s7;s10;s2s4;s7;s6s11;s13s14;s1s5s9;s11;s3s5;s10;s12;s13;s3;s15;s17;s17;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.697241 0.000000 4.165789 2.505089 0.000000 3.129757 2.296568 3.620145 0.000000 2.362246 4.144941 2.417695 3.826328 0.000000 10.272675 5.672752 6.662426 7.871805 9.058496 0.000000 6.094089 1.440091 3.133569 3.685361 5.245060 4.232687 0.000000 3.681182 1.389507 1.383204 2.298226 2.769813 6.608896 2.533158 0.000000 2.436242 2.261126 2.454598 1.409903 2.453182 7.869348 3.664801 1.409938 0.000000 7.020829 2.473249 4.231333 4.427595 6.294221 3.725470 1.415523 3.629005 4.626091 0.000000 8.379826 3.773724 5.257244 5.811162 7.485067 2.453841 2.463955 4.871507 5.973013 1.409049 0.000000 4.370722 1.420661 3.590799 1.337503 4.570653 6.637008 2.570914 2.228928 2.186087 3.213544 4.564352 0.000000 6.778250 2.476045 3.368244 4.668326 5.632519 3.732074 1.415360 3.189319 4.442816 2.448294 2.852988 3.667343 0.000000 8.892238 4.279390 5.392466 6.486364 7.757341 1.393378 2.839339 5.240950 6.481726 2.448576 1.436280 5.268408 2.462687 0.000000 8.163991 3.759127 4.561303 5.989303 6.914966 2.444506 2.440015 4.531987 5.817390 2.814473 2.470813 4.888322 1.406156 1.424922 0.000000 1.255869 3.657347 2.911763 2.616002 1.464239 9.110448 4.993228 2.502139 1.472290 5.980006 7.298642 3.633919 5.621459 7.742451 6.991085 0.000000 9.477974 5.020298 6.555492 6.841269 8.697479 2.900602 3.856230 6.132476 7.129283 2.548185 1.515966 5.604474 4.368936 2.558259 3.860917 8.454868 0.000000 3.556601 3.705035 1.406918 4.147314 1.312585 8.016416 4.517945 2.359723 2.758040 5.585798 6.638462 4.519803 4.728068 6.775499 5.906792 2.432719 7.893311 0.000000 6.824460 2.684701 4.568475 4.178016 6.359039 4.616903 2.171204 3.800523 4.548050 1.096058 2.169063 3.046000 3.436098 3.444181 3.910328 5.891837 2.753337 5.813433 0.000000 5.293707 2.190096 4.588005 2.164895 5.654537 6.509281 2.875969 3.263064 3.247001 3.176241 4.408144 1.087214 3.985476 5.212084 5.022945 4.666082 5.287509 5.588911 2.911970 0.000000 6.406799 2.708290 3.102541 4.630276 5.193744 4.614675 2.182488 3.062673 4.241360 3.442867 3.947974 3.851077 1.095907 3.453856 2.173178 5.266275 5.463759 4.316464 4.341853 4.318287 0.000000 5.187411 2.818286 1.022685 4.412255 3.331499 5.923399 2.949100 2.115516 3.386701 3.977649 4.780223 4.121687 2.905004 4.740613 3.896014 3.933999 6.097467 2.133869 4.492195 5.006036 2.734105 0.000000 8.816869 4.641668 5.125998 6.818356 7.440790 2.679502 3.432541 5.265382 6.557169 3.910820 3.463320 5.783912 2.168504 2.184260 1.096388 7.636243 4.739856 6.378593 5.006701 5.948130 2.497120 4.390185 0.000000 10.066859 5.708283 6.905449 7.618556 9.093108 2.895953 4.512422 6.677627 7.756988 3.285405 2.185433 6.437054 4.891506 2.887152 4.230074 8.999895 1.108696 8.198263 3.518060 6.234672 5.974415 6.336666 4.996000 0.000000 10.248416 5.702112 7.408937 7.460848 9.564003 2.902298 4.509870 6.911405 7.870920 3.287740 2.184389 6.168729 4.885392 2.889135 4.229577 9.251410 1.108914 8.778805 3.531233 5.697169 5.951799 6.957055 4.990815 1.787659 0.000000 9.187153 4.984807 6.649713 6.533477 8.607795 3.988019 4.063911 6.094964 6.932272 2.650202 2.173394 5.362240 4.880093 3.478256 4.643783 8.248242 1.102075 7.927213 2.391722 4.990025 5.954834 6.328822 5.613512 1.779933 1.778910 0.000000 4.449316 4.598480 2.114288 5.238635 2.088979 8.283262 5.199594 3.330855 3.854564 6.232713 7.142251 5.541442 5.215249 7.142624 6.242505 3.430754 8.388552 1.097407 6.541677 6.592318 4.771488 2.410840 6.587551 8.570434 9.300555 8.501143 0.000000 10.891150 6.263598 7.377829 8.396523 9.751731 1.015341 4.842323 7.262174 8.479465 4.066791 2.670496 7.132428 4.563713 2.107446 3.371639 9.751839 2.539105 8.736006 4.789517 6.912568 5.514801 6.664395 3.692460 2.363937 2.358155 3.631385 9.023363 0.000000 10.764580 6.249077 7.034231 8.475395 9.439945 1.016186 4.826611 7.096176 8.393218 4.546484 3.378886 7.274144 4.053700 2.102008 2.654720 9.581437 3.915940 8.347386 5.507695 7.195206 4.763576 6.236355 2.454276 3.852532 3.851152 5.004075 8.530060 1.741526 0.000000 C12H11N5O 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 0 230.16129999999987 AuxInfo=1/0/N:17,13,15,10,18,12,11,7,14,9,8,16,6,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:29O1NNN2N2NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s2;s2s3;s4s8;s7;s10;s2s4;s7;s6s11;s13s14;s1s5s9;s11;s3s5;s10;s12;s13;s3;s15;s17;s17;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1501090 0.2071822 0.1884776 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= 8515 NPrTT= 44367 LenC2= 7511 LenP2D= 25034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.29D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 195 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -811.468417607100 -810.593585768063 0.874831839037 -811.452819673527 -0.859233905464 -811.790322935264 -0.337503261737 -811.797291527221 -0.006968591957 -811.813237633085 -0.015946105864 -811.815056149340 -0.001818516256 -811.815544616013 -0.000488466673 -811.815708036660 -0.000163420647 -811.815737902819 -0.000029866159 -811.815742230043 -0.000004327224 -811.815672392059 0.000069837984 -811.815671639071 0.000000752988 -811.815672853189 -0.000001214119 -811.815672839669 0.000000013520 -811.815672891044 -0.000000051375 -811.815672895164 -0.000000004120 -811.815672895420 -0.000000000255 -811.815672895435 -0.000000000015 -811.815672895431 0.000000000004 -811.815672895 20 8.080706333629e+02 -4.310896823101e+03 1.480899751174e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388115. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.73D-15 1.11D-09 XBig12= 6.84D+02 1.22D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.73D-15 1.11D-09 XBig12= 2.97D+02 4.22D+00. 87 vectors produced by pass 2 Test12= 9.73D-15 1.11D-09 XBig12= 1.26D+00 1.39D-01. 87 vectors produced by pass 3 Test12= 9.73D-15 1.11D-09 XBig12= 9.92D-04 2.90D-03. 68 vectors produced by pass 4 Test12= 9.73D-15 1.11D-09 XBig12= 1.92D-07 3.86D-05. 18 vectors produced by pass 5 Test12= 9.73D-15 1.11D-09 XBig12= 2.63D-11 5.68D-07. 3 vectors produced by pass 6 Test12= 9.73D-15 1.11D-09 XBig12= 3.83D-15 8.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.02D-14 Solved reduced A of dimension 437 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.834 -10.088 155.303 -3.108 -2.666 96.067 531.356 -59.772 322.250 -12.902 -8.253 166.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1729.800S Mon Mar 5 23:53:52 2018 -18.71801 -14.08621 -14.08028 -14.03778 -14.00211 -13.99399 -9.99985 -9.99226 -9.98739 -9.98078 -9.97084 -9.96781 -9.94236 -9.93856 -9.93592 -9.93477 -9.93240 -9.92250 -0.97247 -0.92943 -0.91462 -0.87291 -0.84566 -0.81891 -0.78675 -0.73081 -0.71692 -0.69119 -0.65354 -0.61110 -0.60627 -0.60176 -0.57693 -0.57251 -0.51838 -0.50928 -0.50409 -0.49988 -0.47797 -0.44432 -0.44240 -0.42256 -0.41726 -0.41497 -0.40669 -0.40182 -0.39735 -0.38494 -0.36945 -0.35695 -0.35398 -0.33620 -0.33279 -0.33116 -0.31014 -0.26178 -0.25561 -0.25128 -0.22709 -0.21587 -0.20041 -0.19845 -0.18110 -0.06639 -0.06594 -0.05770 -0.03354 -0.01557 0.02629 0.02887 0.06135 0.06888 0.07088 0.07735 0.09411 0.09866 0.10841 0.11219 0.12116 0.12902 0.13281 0.13568 0.14594 0.14866 0.15561 0.15949 0.19117 0.19686 0.20291 0.20823 0.21590 0.22708 0.22757 0.23549 0.23856 0.25167 0.26087 0.27000 0.27425 0.28172 0.28641 0.29330 0.29652 0.30242 0.32552 0.33126 0.33388 0.33827 0.34024 0.34927 0.35518 0.35615 0.36411 0.36627 0.37851 0.38271 0.39063 0.39723 0.40761 0.41548 0.42313 0.42754 0.44618 0.45088 0.47602 0.48727 0.49138 0.49933 0.51004 0.51731 0.52527 0.54437 0.55006 0.55763 0.58799 0.60110 0.60929 0.61875 0.62420 0.63906 0.64280 0.66897 0.67213 0.68100 0.71748 0.74629 0.75785 0.77660 0.78111 0.79125 0.81200 0.83109 0.83836 0.84637 0.86057 0.88092 0.89633 0.91256 0.92067 0.93278 0.95474 0.96629 0.98336 1.00911 1.03396 1.04356 1.06195 1.07446 1.07612 1.08865 1.12168 1.16104 1.16986 1.18950 1.20094 1.27029 1.29930 1.36076 1.38129 1.40992 1.42687 1.47296 1.52497 1.73215 22.26996 22.36889 22.43354 22.48756 22.51366 22.55377 22.56447 22.60310 22.62784 22.67842 22.69252 22.76151 31.44041 31.46522 31.49927 31.50738 31.55024 41.58386 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 O N N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.203144 -0.276724 -0.352933 -0.027847 -0.007238 -0.692586 0.427375 0.274045 -0.106987 -0.556747 0.355331 -0.245324 -0.418913 0.333330 -0.402867 0.031861 -0.839414 -0.241211 0.258885 0.275032 0.264624 0.333135 0.227687 0.231125 0.231274 0.246845 0.236915 0.330947 0.313523 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 N C C C C C C C C C C C C -0.203144 -0.276724 -0.019799 -0.027847 -0.007238 -0.048116 0.427375 0.274045 -0.106987 -0.297862 0.355331 0.029708 -0.154289 0.333330 -0.175180 0.031861 -0.130170 -0.004296 0.00000 -6.09938157e+00 1.71536609e+00 3.22935138e-01 2.69834087e+02 -1.00875228e+01 1.55303411e+02 -3.10837416e+00 -2.66593763e+00 9.60671154e+01 -11.0512 -6.7071 -2.1725 -0.0007 0.0003 0.0005 26.2976 42.3465 55.5760 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 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 26.2487 42.3284 55.5724 105.9911 144.5749 177.0054 180.0613 205.3099 242.8756 262.5979 298.4370 307.9820 355.3905 376.0366 389.7955 417.6088 442.0445 462.2989 485.0814 496.1031 518.9675 549.8889 569.4697 580.4512 599.9287 638.5419 650.0998 660.2739 687.1219 730.0903 758.2463 766.1361 790.9784 818.1440 855.6462 871.0379 886.6527 895.9205 929.3761 941.3361 973.1921 996.0032 1026.0372 1042.8912 1061.1862 1100.3293 1148.3846 1153.4535 1186.4462 1235.1122 1263.9029 1287.1268 1314.7061 1321.7526 1355.8844 1373.5200 1382.1653 1402.3602 1417.1707 1433.6545 1472.7737 1483.1660 1508.5902 1517.4583 1532.2648 1582.6916 1596.1192 1628.4642 1636.5988 1648.0452 2957.1436 3025.3577 3091.7115 3120.2061 3125.9034 3139.8233 3149.8490 3240.6384 3524.5251 3566.2646 3704.0625 4.3589 7.0302 5.6656 7.4912 3.7234 3.2239 1.3598 3.0795 5.0427 6.2901 4.2525 3.6578 4.8388 1.1691 3.3839 1.3391 2.6943 3.5377 9.1289 3.8981 5.0186 3.8825 1.2435 5.2902 5.2114 3.7626 7.2500 10.6550 6.6258 3.6719 3.7430 2.7473 2.5970 1.5003 6.4530 6.9337 1.4579 1.3724 7.3028 1.3508 2.4818 2.0406 1.6236 1.5164 2.4772 2.7860 1.5383 3.1920 1.9097 1.9587 3.0928 1.6556 2.4020 2.4701 1.3940 5.4341 4.0828 1.4411 4.1019 2.9071 1.0470 1.3128 4.1584 3.6011 6.9595 7.0775 7.2394 2.9188 12.3163 1.4878 1.0398 1.0975 1.0954 1.0924 1.0877 1.0924 1.0971 1.0987 1.0792 1.0453 1.1036 0.0018 0.0074 0.0103 0.0496 0.0459 0.0595 0.0260 0.0765 0.1753 0.2556 0.2231 0.2044 0.3601 0.0974 0.3029 0.1376 0.3102 0.4455 1.2656 0.5653 0.7964 0.6917 0.2376 1.0501 1.1051 0.9039 1.8053 2.7369 1.8431 1.1532 1.2679 0.9501 0.9573 0.5917 2.7836 3.0995 0.6753 0.6490 3.7164 0.7052 1.3849 1.1927 1.0070 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