Gaussian 09 GINC-KIMIK2031 CBGUSER 000251453 EM64L-G09RevD.01 9-Feb-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 206.13659999999993 0 1 AuxInfo=1/0/N:15,16,14,12,13,10,8,6,9,11,7,3,4,5,1,2/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:29O1O1NNNC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s4s6;s3s7;s3s6;s5s7;s9;s11;s12s13;s4;s4;s8;s8;s10;s3;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15464.inp" -scrdir="/scratch/" chk=000251453.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 000251453 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 9 10 11 12 12 13 13 14 15 15 15 16 16 16 5 5 9 10 20 8 15 16 11 7 8 10 9 11 17 18 12 19 13 14 21 14 22 23 24 25 26 27 28 29 1.2181 1.2208 1.4018 1.4092 1.0007 1.5026 1.4922 1.4916 1.4869 1.4434 1.4905 1.3886 1.4433 1.4085 1.111 1.1218 1.4087 1.0763 1.389 1.3838 1.0867 1.4161 1.0926 1.0906 1.1066 1.0981 1.1021 1.1024 1.099 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 8 8 15 1 1 2 7 7 8 6 6 9 4 4 4 6 6 17 3 3 7 3 3 6 5 5 7 9 9 14 11 11 14 12 12 13 4 4 4 24 24 25 4 4 4 27 27 28 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 20 20 15 16 16 2 11 11 8 10 10 9 11 11 6 17 18 17 18 18 7 12 12 6 19 19 7 13 13 14 21 21 14 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 108.4432 125.8537 125.7012 110.474 111.076 110.8778 124.6572 117.3306 117.9243 126.2875 107.4519 126.2565 106.9171 135.8729 117.2012 108.586 113.4942 108.6208 111.0638 108.65 106.287 107.555 129.9117 122.531 109.6266 121.4177 128.9556 121.4845 117.9497 120.5635 117.6233 120.8176 121.5586 120.6086 120.3069 119.084 121.4508 120.1086 118.4405 108.5945 115.27 108.831 108.6913 106.6146 108.5012 108.5927 115.0491 108.9177 108.3452 107.0584 108.5921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 20 20 9 9 20 20 15 15 15 16 16 16 8 8 8 16 16 16 8 8 8 15 15 15 1 1 2 2 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 11 11 6 6 9 9 3 3 7 7 5 5 7 7 9 9 21 21 11 11 22 22 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 11 11 11 11 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 12 7 12 6 19 6 19 6 17 18 6 17 18 24 25 26 24 25 26 27 28 29 27 28 29 7 13 7 13 9 11 9 11 4 17 18 4 17 18 3 19 3 19 3 12 3 12 5 13 5 13 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 23 0.7772 -178.6771 -179.698 0.8476 -0.4867 179.645 179.9877 0.1194 -158.2565 77.7133 -40.2663 78.2688 -45.7614 -163.741 60.8053 -61.3837 176.4935 -175.6054 62.2057 -59.9171 -174.3096 64.1054 -58.0486 62.4472 -59.1379 178.7082 -132.2234 48.3264 51.0241 -128.4261 -178.8126 0.0313 0.4796 179.3235 62.5703 -171.9639 -55.4013 -116.5923 8.8735 125.4361 -0.0068 179.8486 179.2856 -0.859 -0.7734 178.7302 -179.8684 -0.3648 3.3088 -177.2553 -177.9348 1.5011 178.7685 -0.9656 -0.6145 179.6515 177.7872 -2.4355 -1.6682 178.109 0.4887 -179.4165 -179.7794 0.3154 0.6376 -179.4557 -179.1423 0.7644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 174 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= 7503 NPrTT= 38601 LenC2= 7019 LenP2D= 23733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.40D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00478 0.00480 0.00741 0.00803 0.00963 0.01427 0.01557 0.01608 0.01666 0.01771 0.01803 0.01889 0.01982 0.02017 0.02092 0.02125 0.02165 0.02298 0.04573 0.06255 0.06640 0.06841 0.06889 0.07251 0.07363 0.08896 0.09723 0.13298 0.15402 0.15720 0.15899 0.15981 0.15998 0.15999 0.16000 0.16004 0.16008 0.16056 0.16181 0.18273 0.19496 0.21846 0.22088 0.22445 0.22877 0.24188 0.24395 0.24808 0.25247 0.26101 0.29305 0.31429 0.32464 0.32571 0.32827 0.32936 0.33132 0.33397 0.33439 0.33458 0.33507 0.33780 0.33862 0.34462 0.34751 0.35201 0.35417 0.36430 0.36543 0.40200 0.41552 0.42742 0.43254 0.43836 0.46200 0.46633 0.47513 0.47732 0.61942 0.71248 0.95791 RFO step: Lambda=-4.15734190D-07. 1 2 0.00083278 0.00000063 0.00000037 0.00000009 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 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 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 2.44190 2.44768 2.64299 2.64225 1.92254 2.80650 2.78695 2.78384 2.78753 2.74378 2.84653 2.63886 2.73060 2.68835 2.11809 2.08718 2.66439 2.05718 2.66252 2.66507 2.06998 2.68114 2.06618 2.06816 2.08674 2.11602 2.08716 2.08724 2.11848 2.08655 1.90293 2.18684 2.19265 1.96732 1.97885 1.97807 2.15878 2.06157 2.06015 2.22728 1.85536 2.19906 1.87501 2.37663 2.03021 1.94282 1.95394 1.86692 1.90962 1.91059 1.87806 1.86856 2.25948 2.15483 1.92230 2.11684 2.24398 2.13265 2.03360 2.11503 2.05448 2.12060 2.10805 2.10046 2.07417 2.10828 2.11013 2.09152 2.08146 1.90496 1.98169 1.90944 1.89597 1.88576 1.88370 1.91169 1.97533 1.91774 1.88590 1.88598 1.88486 0.03045 -3.08470 3.13188 0.01673 -0.01580 3.11396 -3.11706 0.01269 -2.78061 1.35902 -0.69418 1.22571 -0.91784 -2.97104 1.01395 -1.10387 3.07398 -2.99197 1.17339 -0.93195 -3.03014 1.14754 -0.96093 0.98157 -1.12394 3.05078 -2.52166 0.68558 0.69573 -2.38022 -3.06140 0.02017 0.02399 3.10556 0.98094 -3.13345 -1.07934 -2.09397 0.07483 2.12894 -0.00555 -3.13420 3.08102 -0.04763 -0.03350 3.08362 -3.12874 -0.01161 0.18011 -3.03014 -3.02537 0.04756 3.08848 -0.04206 -0.02281 3.12983 3.02751 -0.08877 -0.04914 3.11776 0.02252 -3.13260 -3.13004 -0.00197 0.01244 -3.11571 3.12822 0.00008 0.00004 -0.00009 0.00002 0.00006 0.00001 0.00005 0.00004 -0.00004 -0.00008 -0.00008 0.00005 0.00004 -0.00005 -0.00008 0.00002 0.00001 0.00001 0.00000 -0.00008 0.00004 0.00000 0.00003 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00009 -0.00003 -0.00004 0.00017 -0.00010 -0.00007 -0.00009 -0.00002 0.00011 0.00007 -0.00013 0.00006 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00006 -0.00005 -0.00001 0.00000 0.00001 -0.00009 0.00006 0.00003 -0.00002 0.00001 0.00001 -0.00005 0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00005 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00001 0.00002 -0.00005 -0.00003 -0.00002 0.00000 0.00006 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00003 0.00003 -0.00003 -0.00002 -0.00003 0.00002 0.00003 -0.00007 -0.00006 0.00000 0.00001 0.00003 0.00004 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00011 -0.00001 0.00003 0.00002 0.00020 0.00019 -0.00007 0.00003 0.00011 0.00020 0.00000 0.00012 0.00011 -0.00008 0.00002 0.00004 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00019 -0.00004 -0.00010 0.00034 -0.00010 -0.00024 0.00001 -0.00006 0.00006 -0.00001 0.00009 -0.00007 0.00014 -0.00017 -0.00005 0.00008 0.00013 -0.00014 0.00001 -0.00001 0.00000 0.00008 -0.00004 -0.00005 0.00006 -0.00014 0.00005 0.00003 0.00002 -0.00006 -0.00002 0.00007 -0.00005 0.00001 -0.00002 0.00002 0.00004 0.00001 0.00012 -0.00005 -0.00008 -0.00004 -0.00017 0.00003 -0.00001 0.00002 0.00007 0.00005 -0.00045 -0.00037 -0.00006 0.00002 0.00066 0.00017 0.00026 -0.00022 -0.00036 -0.00044 -0.00015 -0.00036 -0.00044 -0.00015 0.00051 0.00053 0.00050 0.00054 0.00056 0.00053 -0.00003 0.00004 -0.00005 -0.00017 -0.00010 -0.00019 -0.00120 -0.00081 -0.00106 -0.00067 0.00011 0.00041 0.00029 0.00058 0.00072 0.00066 0.00062 0.00052 0.00045 0.00041 -0.00058 -0.00005 -0.00041 0.00012 0.00009 0.00002 -0.00014 -0.00021 0.00013 -0.00029 0.00044 0.00003 0.00007 0.00008 0.00016 0.00017 -0.00019 -0.00037 0.00020 0.00001 0.00007 -0.00005 0.00007 -0.00005 -0.00025 -0.00013 -0.00006 0.00006 -0.00001 -0.00029 0.00004 0.00004 -0.00001 -0.00024 -0.00023 -0.00001 -0.00029 -0.00021 -0.00016 0.00005 -0.00023 -0.00018 0.00019 -0.00004 -0.00003 -0.00001 -0.00015 0.00005 0.00000 -0.00004 0.00007 -0.00003 -0.00005 0.00004 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00003 0.00026 0.00010 0.00014 -0.00001 -0.00018 0.00027 -0.00002 0.00003 0.00002 0.00010 -0.00030 0.00020 -0.00005 0.00021 0.00019 -0.00016 -0.00030 0.00012 -0.00001 0.00008 -0.00008 -0.00010 -0.00001 0.00010 -0.00009 0.00016 -0.00006 -0.00008 -0.00004 0.00012 -0.00005 -0.00008 0.00012 0.00007 0.00005 -0.00011 -0.00017 -0.00006 0.00007 0.00011 0.00001 0.00005 0.00024 -0.00022 0.00003 0.00003 -0.00010 0.00002 -0.00124 -0.00069 -0.00068 -0.00013 0.00168 0.00075 0.00111 0.00019 0.00055 0.00064 0.00027 0.00001 0.00011 -0.00027 0.00000 0.00002 -0.00004 0.00052 0.00054 0.00047 0.00047 0.00041 0.00051 -0.00013 -0.00019 -0.00009 0.00060 0.00052 -0.00047 -0.00055 0.00007 -0.00003 0.00060 0.00050 -0.00035 -0.00023 -0.00036 -0.00098 -0.00087 -0.00100 -0.00139 -0.00037 -0.00086 0.00015 0.00038 -0.00012 0.00048 -0.00002 0.00020 0.00030 0.00009 0.00019 -0.00071 -0.00050 -0.00009 0.00012 -0.00015 0.00009 -0.00023 0.00001 0.00004 0.00017 -0.00017 -0.00005 0.00011 -0.00001 -0.00013 -0.00026 0.00002 -0.00018 0.00003 0.00007 0.00001 -0.00004 -0.00004 -0.00008 -0.00026 -0.00010 0.00004 0.00005 -0.00012 -0.00007 0.00011 -0.00001 0.00000 -0.00001 -0.00013 0.00005 0.00000 -0.00001 0.00006 -0.00002 -0.00006 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00005 0.00044 0.00007 0.00005 0.00032 -0.00028 0.00002 -0.00001 -0.00003 0.00008 0.00009 -0.00022 0.00013 0.00010 0.00003 0.00014 -0.00008 -0.00017 -0.00002 0.00000 0.00007 -0.00009 -0.00002 -0.00005 0.00005 -0.00003 0.00002 -0.00001 -0.00005 -0.00002 0.00007 -0.00007 0.00000 0.00007 0.00008 0.00002 -0.00010 -0.00013 -0.00005 0.00019 0.00006 -0.00007 0.00000 0.00007 -0.00019 0.00002 0.00005 -0.00003 0.00007 -0.00169 -0.00106 -0.00074 -0.00011 0.00233 0.00092 0.00138 -0.00003 0.00018 0.00020 0.00012 -0.00035 -0.00034 -0.00042 0.00051 0.00056 0.00045 0.00106 0.00110 0.00100 0.00044 0.00045 0.00046 -0.00030 -0.00029 -0.00028 -0.00060 -0.00030 -0.00153 -0.00122 0.00018 0.00037 0.00090 0.00109 0.00038 0.00043 0.00026 -0.00047 -0.00042 -0.00059 -0.00197 -0.00042 -0.00127 0.00028 0.00048 -0.00010 0.00034 -0.00024 0.00033 0.00001 0.00053 0.00021 -0.00064 -0.00042 0.00008 0.00030 -0.00034 -0.00029 -0.00003 0.00002 0.00012 0.00012 -0.00010 -0.00010 -0.00014 -0.00014 -0.00019 -0.00020 2.44192 2.44750 2.64302 2.64232 1.92255 2.80646 2.78691 2.78376 2.78726 2.74368 2.84657 2.63891 2.73048 2.68828 2.11821 2.08716 2.66439 2.05717 2.66238 2.66512 2.06997 2.68114 2.06624 2.06814 2.08669 2.11605 2.08716 2.08724 2.11848 2.08653 1.90291 2.18684 2.19270 1.96776 1.97891 1.97811 2.15910 2.06129 2.06017 2.22728 1.85532 2.19914 1.87510 2.37642 2.03035 1.94292 1.95398 1.86706 1.90954 1.91041 1.87805 1.86856 2.25955 2.15474 1.92228 2.11679 2.24402 2.13262 2.03362 2.11502 2.05443 2.12058 2.10812 2.10039 2.07416 2.10835 2.11020 2.09154 2.08136 1.90483 1.98164 1.90963 1.89603 1.88568 1.88370 1.91176 1.97514 1.91776 1.88596 1.88596 1.88493 0.02877 -3.08576 3.13115 0.01662 -0.01346 3.11488 -3.11568 0.01266 -2.78043 1.35922 -0.69406 1.22536 -0.91818 -2.97146 1.01446 -1.10331 3.07444 -2.99092 1.17449 -0.93095 -3.02970 1.14798 -0.96047 0.98127 -1.12423 3.05050 -2.52227 0.68528 0.69420 -2.38144 -3.06122 0.02054 0.02488 3.10665 0.98132 -3.13302 -1.07908 -2.09443 0.07441 2.12835 -0.00751 -3.13462 3.07975 -0.04736 -0.03303 3.08352 -3.12840 -0.01185 0.18045 -3.03013 -3.02483 0.04777 3.08784 -0.04248 -0.02274 3.13013 3.02718 -0.08906 -0.04917 3.11778 0.02264 -3.13248 -3.13015 -0.00208 0.01230 -3.11585 3.12803 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000038 0.003556 0.000833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.905713e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 9 10 11 12 12 13 13 14 15 15 15 16 16 16 5 5 9 10 20 8 15 16 11 7 8 10 9 11 17 18 12 19 13 14 21 14 22 23 24 25 26 27 28 29 1.2922 1.2953 1.3986 1.3982 1.0174 1.4851 1.4748 1.4731 1.4751 1.4519 1.5063 1.3964 1.445 1.4226 1.1208 1.1045 1.4099 1.0886 1.4089 1.4103 1.0954 1.4188 1.0934 1.0944 1.1043 1.1197 1.1045 1.1045 1.121 1.1042 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 10 8 8 15 1 1 2 7 7 8 6 6 9 4 4 4 6 6 17 3 3 7 3 3 6 5 5 7 9 9 14 11 11 14 12 12 13 4 4 4 24 24 25 4 4 4 27 27 28 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 20 20 15 16 16 2 11 11 8 10 10 9 11 11 6 17 18 17 18 18 7 12 12 6 19 19 7 13 13 14 21 21 14 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 109.0296 125.2967 125.6297 112.7192 113.3795 113.3349 123.6888 118.1194 118.0377 127.614 106.3041 125.9969 107.4302 136.1711 116.3227 111.3153 111.9526 106.9667 109.4132 109.4685 107.6052 107.0609 129.4586 123.4628 110.1395 121.2859 128.5704 122.1921 116.5165 121.1821 117.7128 121.5015 120.7826 120.3474 118.841 120.7954 120.9014 119.8355 119.2587 109.1464 113.5426 109.4028 108.6309 108.046 107.928 109.5319 113.1779 109.8784 108.0543 108.0589 107.9942 -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 = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 10 10 20 20 9 9 20 20 15 15 15 16 16 16 8 8 8 16 16 16 8 8 8 15 15 15 1 1 2 2 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 11 11 6 6 9 9 3 3 7 7 5 5 7 7 9 9 21 21 11 11 22 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 9 9 9 9 10 10 10 10 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 11 11 11 11 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 12 7 12 6 19 6 19 6 17 18 6 17 18 24 25 26 24 25 26 27 28 29 27 28 29 7 13 7 13 9 11 9 11 4 17 18 4 17 18 3 19 3 19 3 12 3 12 5 13 5 13 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 1.7449 -176.7404 179.4437 0.9585 -0.9051 178.4166 -178.5944 0.7273 -159.3173 77.8663 -39.7736 70.2281 -52.5884 -170.2282 58.0953 -63.247 176.1262 -171.4275 67.2302 -53.3966 -173.6141 65.749 -55.0574 56.2399 -64.397 174.7966 -144.4805 39.2808 39.8623 -136.3763 -175.4055 1.1558 1.3744 177.9357 56.2036 -179.5335 -61.8418 -119.9755 4.2874 121.9791 -0.3178 -179.5763 176.5294 -2.7291 -1.9196 176.6785 -179.2635 -0.6653 10.3198 -173.6145 -173.3409 2.7249 176.9569 -2.4097 -1.3072 179.3262 173.4638 -5.0862 -2.8156 178.6343 1.2903 -179.4846 -179.3382 -0.1131 0.7125 -178.517 179.2339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 206.13659999999993 AuxInfo=1/0/N:15,16,14,12,13,10,8,6,9,11,7,3,4,5,1,2/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:29O1O1NNNC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s4s6;s3s7;s3s6;s5s7;s9;s11;s12s13;s4;s4;s8;s8;s10;s3;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.159945 0.000000 5.738673 5.118269 0.000000 3.571609 3.113270 4.534354 0.000000 1.218076 1.220815 4.819915 3.107367 0.000000 4.215214 3.267811 2.286609 2.430500 3.232507 0.000000 3.478334 2.963788 2.295330 3.135111 2.526318 1.443400 0.000000 4.136987 2.931881 3.731416 1.502621 3.254328 1.490548 2.617587 0.000000 4.673894 4.326255 1.401788 4.363740 3.821225 2.319237 1.443283 3.769022 0.000000 5.504773 4.605591 1.409226 3.535233 4.537761 1.388569 2.283353 2.568644 2.280536 0.000000 2.314652 2.324083 3.606103 3.484980 1.486884 2.643090 1.408509 3.343883 2.434232 3.681876 0.000000 4.999649 5.025247 2.546225 5.501454 4.330583 3.669539 2.500810 5.059159 1.408669 3.662395 2.845412 0.000000 2.861004 3.414077 4.159181 4.788858 2.464941 3.843082 2.429540 4.712283 2.776104 4.635067 1.388953 2.442359 0.000000 4.237959 4.636196 3.741082 5.648819 3.780030 4.234976 2.826444 5.414119 2.388883 4.619804 2.436717 1.383772 1.416121 0.000000 3.774498 3.247314 5.942080 1.492171 3.536284 3.723883 4.361149 2.460282 5.702793 4.885745 4.405919 6.781517 5.692065 6.751419 0.000000 4.729430 4.573743 4.720667 1.491573 4.404979 3.074756 3.922034 2.468726 4.834341 3.708922 4.510320 5.993603 5.691870 6.333444 2.457178 0.000000 5.222294 3.908438 4.076734 2.196204 4.349166 2.155570 3.513911 1.111022 4.451327 2.717444 4.403261 5.820945 5.750544 6.340215 2.911109 2.675162 0.000000 3.890138 2.205444 4.326752 2.143048 2.911818 2.132952 2.896214 1.121765 4.164874 3.300739 3.300734 5.342396 4.664564 5.519845 2.548298 3.413849 1.786555 0.000000 6.419861 5.406074 2.173831 3.976492 5.460157 2.228389 3.337967 2.969312 3.298608 1.076278 4.720500 4.637961 5.709899 5.668599 5.239542 3.895450 2.692241 3.765299 0.000000 6.685837 6.100176 1.000698 5.456142 5.789224 3.247503 3.264302 4.647845 2.147011 2.152485 4.516831 2.904282 4.901825 4.243822 6.880580 5.492683 4.866159 5.265686 2.556419 0.000000 6.065856 6.089536 2.868340 6.437485 5.417066 4.491456 3.484055 5.943503 2.175693 4.192875 3.932038 1.086671 3.434771 2.160941 7.771136 6.792351 6.604958 6.284679 5.041960 2.845106 0.000000 2.675859 3.651141 5.250906 5.373995 2.663496 4.777270 3.421235 5.458611 3.868337 5.675509 2.157474 3.418227 1.092628 2.168753 6.070319 6.350014 6.539449 5.290184 6.745024 5.988995 4.321471 0.000000 4.917988 5.517029 4.672203 6.675329 4.624476 5.324334 3.916355 6.495624 3.388145 5.655455 3.409552 2.148988 2.160018 1.090550 7.736401 7.337801 7.430115 6.568859 6.686204 5.039782 2.499633 2.466645 0.000000 3.256631 2.459134 6.142557 2.122297 2.982857 3.887953 4.307312 2.694648 5.731865 5.180915 4.105343 6.716268 5.354955 6.533871 1.106585 3.406637 3.312038 2.315659 5.654764 7.121831 7.755420 5.617322 7.482188 0.000000 4.832057 4.029210 6.439007 2.198025 4.504972 4.226098 5.107857 2.794903 6.395781 5.231758 5.324505 7.575731 6.657704 7.662669 1.098091 2.801818 2.825829 2.875095 5.379153 7.330945 8.527365 7.086992 8.679792 1.791412 0.000000 3.813003 3.870459 6.618446 2.121997 3.918403 4.510648 4.977783 3.410944 6.289270 5.656932 4.855529 7.259758 6.016428 7.118099 1.102113 2.689764 3.894973 3.581304 6.042913 7.545906 8.252403 6.273005 8.038459 1.771050 1.785644 0.000000 4.736052 5.021415 5.522986 2.118599 4.694544 3.974256 4.570450 3.413733 5.483254 4.661633 4.920622 6.494536 5.981721 6.685987 2.706950 1.102353 3.728714 4.238725 4.913951 6.281308 7.302448 6.509829 7.617035 3.682787 3.161952 2.469165 0.000000 5.675045 5.259768 5.252683 2.195615 5.282788 3.639481 4.726637 2.823845 5.588192 4.075583 5.434990 6.837654 6.673165 7.283092 2.775680 1.099013 2.584093 3.746367 3.977979 5.950199 7.587714 7.361117 8.312839 3.805190 2.674359 3.094810 1.784834 0.000000 4.988253 4.895494 3.906770 2.122633 4.577249 2.730130 3.515290 2.685945 4.144366 3.049288 4.316949 5.288866 5.382254 5.794673 3.406628 1.102177 2.910228 3.756253 3.256971 4.591913 5.983537 6.158051 6.784879 4.226977 3.811321 3.685465 1.772794 1.787462 0.000000 0.7519407 0.5139349 0.3478740 -9.95501 -9.95473 -9.94303 -9.92223 -9.92119 -9.91623 -9.91590 -9.91525 -9.90886 -9.90031 -9.89335 -1.15870 -0.98766 -0.91129 -0.82507 -0.79915 -0.74067 -0.71974 -0.67986 -0.64223 -0.62682 -0.61975 -0.57475 -0.55778 -0.54291 -0.50383 -0.49353 -0.48398 -0.46238 -0.44739 -0.44233 -0.43359 -0.41524 -0.41173 -0.40031 -0.39321 -0.38428 -0.37287 -0.35542 -0.34484 -0.34100 -0.32676 -0.31838 -0.31394 -0.30763 -0.30400 -0.26704 -0.25942 -0.24426 -0.23009 -0.21709 -0.19495 -0.16185 -0.10012 -0.05070 -0.02615 0.01225 0.04327 0.08321 0.08748 0.09546 0.10886 0.11023 0.11558 0.11990 0.12869 0.13957 0.14365 0.14873 0.15461 0.15846 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0.81411 0.72330 0.72923 0.88027 0.93323 0.83766 0.13494 0.23962 0.10437 1.17433 0.81394 0.75961 0.30942 0.94149 0.81664 0.83498 -0.08965 -0.00017 0.18269 1.17436 0.81412 0.75504 0.52427 0.80402 0.96514 0.82922 0.15140 0.16614 0.25947 1.17431 0.81372 0.76314 0.37754 0.87067 0.85734 0.86833 -0.03742 -0.09703 0.15988 1.17431 0.81411 0.74901 0.52622 0.91052 0.93788 0.79751 0.10662 0.13109 0.22434 1.17433 0.81403 0.75011 0.55954 0.89944 0.94915 0.78663 0.07441 0.17862 0.21944 1.17436 0.81415 0.75326 0.51799 0.92770 0.90890 0.78972 0.12391 -0.05359 0.23572 1.17428 0.81431 0.73391 0.68960 0.86928 0.86721 0.94584 0.15861 0.15285 0.23096 1.17428 0.81430 0.73462 0.68741 0.92630 0.87116 0.88373 0.19960 0.16785 0.17170 0.51484 0.28505 0.50176 0.23408 0.51906 0.19959 0.50041 0.19282 0.51794 0.24214 0.51119 0.23158 0.51683 0.24909 0.50942 0.23290 0.51732 0.28732 0.51404 0.26103 0.51393 0.25562 0.51609 0.29075 0.51400 0.24779 1.7449 -5.8841 0.2450 6.1422 -79.0947 -85.2189 -98.7744 -0.0212 -1.6245 -1.8785 8.6013 2.4771 -11.0784 -0.0212 -1.6245 -1.8785 60.9642 -51.6431 -5.5266 46.1051 -0.4103 -12.3319 8.0455 5.2041 11.6018 -0.1520 -2315.6969 -1348.9762 -388.0573 46.1913 -27.1313 37.1486 30.7247 22.6420 63.1293 -593.2842 -477.7798 -336.0353 2.4880 0.4910 33.3809 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 0 206.13659999999993 AuxInfo=1/0/N:15,16,14,12,13,10,8,6,9,11,7,3,4,5,1,2/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:29O1O1NNNC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s4s6;s3s7;s3s6;s5s7;s9;s11;s12s13;s4;s4;s8;s8;s10;s3;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281279 0.000000 5.877545 5.077430 0.000000 3.819255 3.098474 4.588107 0.000000 1.292198 1.295255 4.821925 3.186787 0.000000 4.400867 3.229232 2.291187 2.470019 3.271192 0.000000 3.613713 2.952886 2.286894 3.172604 2.536872 1.451948 0.000000 4.371444 2.942341 3.746635 1.485137 3.354538 1.506319 2.654598 0.000000 4.781619 4.315279 1.398609 4.410819 3.816474 2.335163 1.444970 3.803551 0.000000 5.687463 4.563527 1.398219 3.601617 4.567640 1.396424 2.279595 2.586808 2.277361 0.000000 2.375380 2.376927 3.606100 3.508415 1.475096 2.666874 1.422614 3.404036 2.436147 3.693826 0.000000 5.063239 5.053299 2.539774 5.542934 4.323390 3.690153 2.514477 5.102363 1.409937 3.656622 2.854976 0.000000 2.832868 3.513306 4.175463 4.817135 2.452914 3.887170 2.466683 4.788365 2.794918 4.661611 1.408943 2.461121 0.000000 4.237538 4.710593 3.761284 5.687350 3.768968 4.279312 2.862990 5.484203 2.413760 4.643348 2.453178 1.410292 1.418801 0.000000 4.086526 3.328536 5.986933 1.474791 3.702721 3.763435 4.426140 2.464237 5.764413 4.933287 4.490114 6.852197 5.784336 6.838151 0.000000 4.793728 4.478145 4.697958 1.473145 4.314979 3.060047 3.804283 2.472271 4.726642 3.767724 4.325033 5.829182 5.467622 6.123035 2.462986 0.000000 5.474631 3.963419 4.057250 2.169453 4.470798 2.155839 3.537998 1.120847 4.460831 2.701815 4.464610 5.837903 5.823569 6.395957 2.907951 2.719351 0.000000 4.152846 2.279202 4.350389 2.093527 3.083461 2.144266 2.982918 1.104486 4.243105 3.297097 3.449458 5.455376 4.845024 5.684000 2.531363 3.388462 1.795841 0.000000 6.629946 5.371241 2.172786 4.051805 5.510504 2.242913 3.347035 2.983599 3.305617 1.088615 4.746581 4.638624 5.748614 5.701245 5.282773 4.037198 2.660304 3.735461 0.000000 6.832307 6.076270 1.017365 5.524603 5.803124 3.267934 3.271330 4.675568 2.153014 2.155780 4.528389 2.894085 4.922506 4.262741 6.936243 5.492013 4.852372 5.300849 2.558322 0.000000 6.135920 6.120449 2.875157 6.493469 5.417542 4.521620 3.507141 5.992789 2.191296 4.195134 3.950269 1.095385 3.456342 2.184034 7.848834 6.652677 6.621785 6.396968 5.046210 2.837759 0.000000 2.534472 3.750818 5.266444 5.370805 2.621982 4.805565 3.445847 5.514980 3.888261 5.693966 2.160280 3.453225 1.093375 2.190182 6.139692 6.085443 6.600213 5.457142 6.775678 6.013036 4.362999 0.000000 4.897999 5.615955 4.689919 6.717683 4.624141 5.371609 3.957222 6.571395 3.412286 5.677193 3.437486 2.173122 2.174534 1.094423 7.832766 7.112883 7.489564 6.747294 6.715127 5.051043 2.515392 2.513532 0.000000 3.646229 2.610367 6.210158 2.112502 3.245847 3.938369 4.428086 2.695380 5.848001 5.224875 4.287072 6.869142 5.566885 6.729201 1.104257 3.401059 3.301651 2.297272 5.673638 7.199921 7.910680 5.820510 7.698886 0.000000 5.182573 4.179557 6.461381 2.179010 4.719658 4.262209 5.179589 2.809373 6.450389 5.256741 5.437782 7.642599 6.779068 7.763334 1.119749 2.843682 2.818200 2.888562 5.386272 7.356347 8.593404 7.196331 8.790288 1.806451 0.000000 4.089263 3.924888 6.669504 2.115921 4.043087 4.550176 5.026727 3.412207 6.340871 5.716951 4.900007 7.310548 6.059128 7.165465 1.104476 2.667616 3.888400 3.563001 6.109479 7.610091 8.314940 6.284380 8.092530 1.787424 1.798636 0.000000 4.752538 4.900169 5.546967 2.116154 4.571724 3.986230 4.473857 3.416986 5.407067 4.758394 4.719918 6.348675 5.726373 6.463160 2.690537 1.104518 3.762804 4.200528 5.091801 6.331566 7.188089 6.193914 7.372982 3.655706 3.178323 2.419300 0.000000 5.819895 5.252419 5.166231 2.174143 5.275912 3.604241 4.616875 2.834585 5.453173 4.070072 5.301031 6.651739 6.493450 7.084565 2.816456 1.121050 2.619777 3.758046 4.039351 5.869451 7.407078 7.155153 8.096410 3.840898 2.742575 3.105235 1.801168 0.000000 4.947579 4.727251 3.870064 2.120250 4.385704 2.697464 3.314472 2.694157 3.962665 3.135620 4.021647 5.025465 5.031511 5.462371 3.410408 1.104153 2.980076 3.726438 3.476835 4.589693 5.758468 5.768912 6.433227 4.214754 3.855297 3.661932 1.787520 1.800188 0.000000 0.7277802 0.5080214 0.3453426 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= 183 183 183 183 183 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 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= 7503 NPrTT= 38601 LenC2= 7015 LenP2D= 23665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.73D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -740.248594086004 -740.305234271069 -0.056640185065 -740.247733280595 0.057500990473 -739.041390218904 1.206343061692 -739.041424487700 -0.000034268796 -737.861405428318 1.180019059382 -739.680490220910 -1.819084792592 -727.396193056525 12.284297164385 -740.070310146123 -12.674117089598 -740.540014368574 -0.469704222451 -740.366875638455 0.173138730118 -740.579802311217 -0.212926672761 -740.613070696537 -0.033268385320 -740.615346113943 -0.002275417406 -740.615764925609 -0.000418811666 -740.615800154329 -0.000035228720 -740.615805355976 -0.000005201647 -740.615807222590 -0.000001866614 -740.615808269768 -0.000001047178 -740.615808410838 -0.000000141070 -740.615808437698 -0.000000026861 -740.615808439686 -0.000000001987 -740.615808440189 -0.000000000503 -740.615808440199 -0.000000000010 -740.615808440192 0.000000000007 -740.615808440 25 7.378479923961e+02 -3.970511178063e+03 1.370874267968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.86490465e-01 -2.31497023e+00 9.63722772e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007072085 0.062062844 -0.074820894 -0.046378167 0.003541349 0.085647224 -0.012603466 0.017936024 0.000308323 -0.017561171 -0.002798830 0.010307401 0.051983912 -0.056573562 -0.011252022 -0.002179762 -0.002771093 0.004606905 0.001396190 -0.011486327 0.003886927 0.001192530 0.011506631 0.003460663 -0.001407684 -0.002133373 0.000935033 0.013613776 0.002595834 -0.002954302 -0.003951705 -0.004264013 -0.000114076 -0.005855170 -0.017995137 0.004824705 0.008613710 0.009131744 -0.005419019 0.006663823 0.016213492 -0.004497729 0.014099972 0.009054896 -0.007248702 0.015721073 0.009577182 -0.006560065 -0.003431371 -0.003404406 -0.001671185 -0.002600730 -0.005654907 -0.009292962 -0.004836260 -0.006816905 0.002271313 0.007890916 -0.012992810 -0.000506232 0.004891532 -0.003458580 -0.000872438 -0.001419539 0.001510435 0.000186837 0.002769704 0.000529771 -0.000569745 -0.000723773 -0.001698169 0.000399435 -0.008141400 -0.006576427 0.005072692 -0.001620924 -0.000405015 -0.002037173 -0.001265395 0.000833852 -0.001250118 -0.008596143 -0.003677776 0.006783156 0.000807606 -0.001786722 0.000376048 0.085647224 0.018228122 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -740.633586815086 -740.633642902194 -0.000056087108 -740.633626912932 0.000015989263 -740.633643274743 -0.000016361812 -740.633643993709 -0.000000718966 -740.633644062476 -0.000000068767 -740.633644075016 -0.000000012540 -740.633644075430 -0.000000000415 -740.633644075477 -0.000000000046 -740.633644075475 0.000000000001 -740.633644075 10 7.371688019726e+02 -3.949789881552e+03 1.361016128742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 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 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 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3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|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 1.13276 0.85883 0.99035 0.93240 1.17518 1.04687 1.06370 0.40540 0.29745 0.30553 1.13274 0.85885 0.98720 0.94017 1.06220 1.29292 0.93557 0.33493 0.44141 0.24091 1.15912 0.83117 0.82632 0.72288 0.99640 0.99430 1.13453 0.15320 0.16536 0.42541 1.15939 0.83097 0.83148 0.72260 1.08759 0.99586 0.92841 0.30407 0.13820 0.09766 1.15967 0.83049 0.89285 0.65975 0.97688 0.98475 0.94240 0.24243 0.18431 0.10738 1.17432 0.81392 0.75074 0.36484 0.89826 0.88308 0.82643 -0.22262 -0.15022 0.19209 1.17427 0.81378 0.74750 0.49778 0.89970 0.90315 0.82836 -0.05891 -0.00582 0.18178 1.17429 0.81413 0.72584 0.71167 0.87167 0.93248 0.84625 0.13061 0.22683 0.10419 1.17432 0.81395 0.75967 0.31396 0.93962 0.81827 0.83672 -0.09173 -0.00165 0.17236 1.17437 0.81413 0.75560 0.52494 0.80594 0.96046 0.82632 0.15359 0.16436 0.25325 1.17435 0.81376 0.76154 0.40800 0.86506 0.84585 0.86799 -0.04106 -0.10326 0.14546 1.17434 0.81413 0.74875 0.54300 0.90458 0.92684 0.79436 0.10705 0.13722 0.21670 1.17436 0.81402 0.75222 0.56933 0.88731 0.95029 0.78046 0.09278 0.16865 0.21036 1.17439 0.81417 0.75291 0.53288 0.92192 0.89617 0.79187 0.12576 -0.04338 0.23094 1.17429 0.81434 0.73403 0.68871 0.85442 0.87504 0.94747 0.14771 0.15477 0.23089 1.17429 0.81434 0.73338 0.68967 0.93301 0.87898 0.86419 0.21057 0.17322 0.15028 0.51158 0.29938 0.50831 0.23045 0.51355 0.20931 0.49235 0.19461 0.51379 0.24936 0.50878 0.22373 0.51452 0.25135 0.51030 0.23372 0.50984 0.30546 0.51303 0.26598 0.51320 0.26007 0.50869 0.30964 0.51332 0.24999 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 O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.208473 -0.226889 -0.408691 -0.096221 0.019088 0.469169 0.018412 -0.537975 0.264492 -0.432965 0.262314 -0.366975 -0.399782 -0.197638 -0.621666 -0.621914 0.189043 0.261238 0.277139 0.313042 0.236848 0.267487 0.234132 0.255988 0.184702 0.220991 0.226731 0.181678 0.236695 0.00000 8.04701757e-01 -2.60432115e+00 -1.56362385e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0453 -6.6195 -0.0397 6.9284 -79.3475 -87.3437 -97.9768 -1.1194 -1.5800 -3.0635 8.8752 0.8790 -9.7541 -1.1194 -1.5800 -3.0635 65.4304 -64.4183 -10.0297 46.0667 -0.1805 -14.6018 8.5619 5.1246 12.7120 -0.0889 -2326.7292 -1396.5218 -433.2908 41.4243 -11.3746 36.7014 35.7331 44.5716 76.6826 -595.1011 -479.7622 -340.2186 3.7616 9.8959 34.9608 0 -740.6336441 5.812E-9 4.785E-5 6.5984813,0.6534814,-7.2519627,-0.8322727,-1.1746811,-2.2776727 C01 [X(C11H13N3O2)] 0.8047018 -2.6043212 -0.0156362 @ 0.000055883 -0.000039653 -0.000101592 0.000044978 -0.000117464 -0.000081813 -0.000009282 -0.000044451 -0.000100725 -0.000059303 -0.000033956 0.000067833 -0.000054626 0.000080637 0.000229170 -0.000010916 0.000004759 -0.000081008 0.000045403 -0.000040964 -0.000015440 0.000049568 0.000035125 -0.000057794 0.000002643 0.000017330 0.000078562 0.000023252 0.000025312 0.000155861 -0.000014006 0.000012847 -0.000062433 0.000024722 -0.000007999 0.000020383 -0.000076911 0.000027358 0.000032054 -0.000010717 -0.000013131 -0.000000511 -0.000011179 0.000051535 -0.000072666 0.000027329 0.000009194 -0.000021194 -0.000020209 -0.000008279 0.000013423 0.000011768 0.000005415 0.000012231 0.000009815 0.000001780 0.000009437 0.000000697 -0.000012294 -0.000026559 -0.000005925 -0.000003927 -0.000002822 0.000005391 0.000016588 -0.000010570 -0.000005790 0.000003279 -0.000000447 0.000006502 -0.000008568 -0.000033146 -0.000006685 -0.000009550 0.000006383 -0.000020978 0.000019933 0.000009872 0.000006108 0.000005692 0.000009013 -0.000007393 0.000014149 0.000022176 -0.000000142 0.000009304 0.000002322 206.13659999999993 AuxInfo=1/0/N:15,16,14,12,13,10,8,6,9,11,7,3,4,5,1,2/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:29O1O1NNNC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s4s6;s3s7;s3s6;s5s7;s9;s11;s12s13;s4;s4;s8;s8;s10;s3;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000251453 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.13659999999993 0 1 AuxInfo=1/0/N:15,16,14,12,13,10,8,6,9,11,7,3,4,5,1,2/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:29O1O1NNNC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s4s6;s3s7;s3s6;s5s7;s9;s11;s12s13;s4;s4;s8;s8;s10;s3;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16143.inp" -scrdir="/scratch/" chk=000251453-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251453 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000198 0.000057 0.025194 0.007986 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.292404e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1110.9712849253 186 436 186 58 58 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 0 206.13659999999993 AuxInfo=1/0/N:15,16,14,12,13,10,8,6,9,11,7,3,4,5,1,2/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:29O1O1NNNC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s4s6;s3s7;s3s6;s5s7;s9;s11;s12s13;s4;s4;s8;s8;s10;s3;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281279 0.000000 5.877545 5.077431 0.000000 3.819255 3.098474 4.588107 0.000000 1.292198 1.295255 4.821925 3.186788 0.000000 4.400866 3.229232 2.291188 2.470019 3.271192 0.000000 3.613712 2.952886 2.286895 3.172604 2.536871 1.451948 0.000000 4.371443 2.942341 3.746636 1.485136 3.354538 1.506319 2.654599 0.000000 4.781620 4.315280 1.398608 4.410820 3.816475 2.335163 1.444971 3.803551 0.000000 5.687463 4.563527 1.398219 3.601617 4.567640 1.396423 2.279595 2.586808 2.277361 0.000000 2.375379 2.376927 3.606101 3.508416 1.475095 2.666875 1.422614 3.404036 2.436148 3.693826 0.000000 5.063239 5.053299 2.539774 5.542934 4.323390 3.690153 2.514477 5.102363 1.409936 3.656622 2.854976 0.000000 2.832869 3.513306 4.175463 4.817136 2.452913 3.887170 2.466683 4.788366 2.794919 4.661611 1.408942 2.461121 0.000000 4.237539 4.710593 3.761284 5.687351 3.768968 4.279312 2.862990 5.484204 2.413760 4.643348 2.453178 1.410292 1.418801 0.000000 4.086526 3.328536 5.986934 1.474791 3.702722 3.763435 4.426140 2.464237 5.764414 4.933287 4.490115 6.852197 5.784336 6.838152 0.000000 4.793727 4.478144 4.697959 1.473144 4.314979 3.060046 3.804283 2.472271 4.726642 3.767723 4.325034 5.829181 5.467622 6.123035 2.462986 0.000000 5.474630 3.963419 4.057250 2.169453 4.470798 2.155839 3.537999 1.120847 4.460831 2.701814 4.464611 5.837903 5.823569 6.395957 2.907951 2.719351 0.000000 4.152845 2.279202 4.350389 2.093527 3.083461 2.144266 2.982918 1.104486 4.243105 3.297096 3.449459 5.455375 4.845024 5.684000 2.531364 3.388462 1.795840 0.000000 6.629946 5.371241 2.172787 4.051805 5.510504 2.242913 3.347036 2.983599 3.305618 1.088615 4.746582 4.638624 5.748615 5.701246 5.282774 4.037198 2.660304 3.735461 0.000000 6.832307 6.076271 1.017365 5.524603 5.803124 3.267934 3.271331 4.675569 2.153013 2.155780 4.528390 2.894085 4.922506 4.262742 6.936243 5.492013 4.852373 5.300849 2.558323 0.000000 6.135921 6.120449 2.875156 6.493470 5.417542 4.521620 3.507141 5.992790 2.191296 4.195134 3.950269 1.095385 3.456343 2.184034 7.848835 6.652678 6.621785 6.396968 5.046211 2.837759 0.000000 2.534472 3.750818 5.266444 5.370805 2.621982 4.805565 3.445846 5.514980 3.888261 5.693965 2.160279 3.453225 1.093375 2.190181 6.139693 6.085443 6.600213 5.457141 6.775679 6.013036 4.362999 0.000000 4.897999 5.615955 4.689919 6.717683 4.624141 5.371609 3.957222 6.571395 3.412286 5.677193 3.437486 2.173122 2.174534 1.094423 7.832767 7.112883 7.489564 6.747293 6.715127 5.051043 2.515392 2.513531 0.000000 3.646229 2.610367 6.210159 2.112503 3.245848 3.938369 4.428087 2.695380 5.848002 5.224875 4.287073 6.869142 5.566885 6.729201 1.104258 3.401059 3.301651 2.297273 5.673639 7.199922 7.910681 5.820511 7.698886 0.000000 5.182573 4.179557 6.461381 2.179010 4.719658 4.262210 5.179589 2.809372 6.450389 5.256741 5.437782 7.642599 6.779068 7.763334 1.119749 2.843682 2.818201 2.888562 5.386272 7.356348 8.593405 7.196331 8.790288 1.806452 0.000000 4.089263 3.924887 6.669504 2.115921 4.043088 4.550175 5.026727 3.412207 6.340871 5.716951 4.900007 7.310548 6.059129 7.165466 1.104476 2.667616 3.888400 3.563001 6.109479 7.610091 8.314940 6.284380 8.092530 1.787424 1.798636 0.000000 4.752538 4.900169 5.546968 2.116154 4.571724 3.986230 4.473857 3.416986 5.407067 4.758394 4.719918 6.348675 5.726374 6.463161 2.690537 1.104518 3.762805 4.200528 5.091801 6.331566 7.188089 6.193914 7.372982 3.655707 3.178324 2.419300 0.000000 5.819894 5.252419 5.166231 2.174143 5.275912 3.604240 4.616874 2.834585 5.453172 4.070072 5.301031 6.651738 6.493450 7.084565 2.816457 1.121049 2.619778 3.758047 4.039351 5.869450 7.407078 7.155153 8.096410 3.840899 2.742576 3.105235 1.801168 0.000000 4.947578 4.727250 3.870065 2.120250 4.385704 2.697463 3.314472 2.694156 3.962665 3.135620 4.021647 5.025464 5.031511 5.462371 3.410408 1.104153 2.980077 3.726438 3.476836 4.589693 5.758468 5.768911 6.433226 4.214755 3.855297 3.661932 1.787519 1.800188 0.000000 C11H13N3O2 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 0 206.13659999999993 AuxInfo=1/0/N:15,16,14,12,13,10,8,6,9,11,7,3,4,5,1,2/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:29O1O1NNNC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s4s6;s3s7;s3s6;s5s7;s9;s11;s12s13;s4;s4;s8;s8;s10;s3;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7277803 0.5080213 0.3453426 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= 7503 NPrTT= 38601 LenC2= 7015 LenP2D= 23665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.73D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -740.254245750956 -740.328660556806 -0.074414805850 -740.309694161275 0.018966395531 -739.024991188941 1.284702972334 -739.025023464367 -0.000032275426 -737.846785983302 1.178237481065 -739.701721183423 -1.854935200121 -727.768809556893 11.932911626530 -739.943297723064 -12.174488166171 -740.146901806038 -0.203604082974 -740.379130989572 -0.232229183533 -740.609539094272 -0.230408104700 -740.622885500630 -0.013346406357 -740.633281985283 -0.010396484653 -740.633451722055 -0.000169736772 -740.633594718306 -0.000142996251 -740.633616358791 -0.000021640485 -740.633636053076 -0.000019694285 -740.633640553110 -0.000004500035 -740.633641249903 -0.000000696793 -740.633641330875 -0.000000080972 -740.633641351777 -0.000000020902 -740.633641357126 -0.000000005349 -740.633641358073 -0.000000000947 -740.633641358198 -0.000000000125 -740.633641358194 0.000000000004 -740.633641358 26 7.371688391050e+02 -3.949789936023e+03 1.361016170634e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510275. 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= 17391 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= 8.25D-15 1.11D-09 XBig12= 7.05D+02 1.57D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.25D-15 1.11D-09 XBig12= 2.48D+02 4.97D+00. 87 vectors produced by pass 2 Test12= 8.25D-15 1.11D-09 XBig12= 1.10D+00 1.20D-01. 87 vectors produced by pass 3 Test12= 8.25D-15 1.11D-09 XBig12= 7.44D-04 2.43D-03. 65 vectors produced by pass 4 Test12= 8.25D-15 1.11D-09 XBig12= 1.42D-07 3.97D-05. 11 vectors produced by pass 5 Test12= 8.25D-15 1.11D-09 XBig12= 1.11D-11 3.34D-07. 2 vectors produced by pass 6 Test12= 8.25D-15 1.11D-09 XBig12= 1.95D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 426 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.354 -1.771 180.544 -15.533 13.033 94.187 352.353 9.801 431.546 -61.278 61.422 202.456 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1881.100S Fri Feb 9 07:27:24 2018 -18.78221 -18.78199 -14.19228 -14.06246 -13.98323 -9.96308 -9.96019 -9.94951 -9.92984 -9.92908 -9.92227 -9.92186 -9.91918 -9.91536 -9.90244 -9.89715 -1.08911 -0.93326 -0.91799 -0.82916 -0.79690 -0.74053 -0.71974 -0.68320 -0.64374 -0.62833 -0.62149 -0.57597 -0.55800 -0.54389 -0.50355 -0.49308 -0.46362 -0.44975 -0.44607 -0.44022 -0.42865 -0.41661 -0.40887 -0.40358 -0.39260 -0.38803 -0.37318 -0.35590 -0.34456 -0.33792 -0.32637 -0.31890 -0.31663 -0.31340 -0.31069 -0.26464 -0.24897 -0.23898 -0.22366 -0.22034 -0.19801 -0.15456 -0.11687 -0.05605 -0.03019 0.00659 0.03469 0.07326 0.08466 0.09209 0.09964 0.10382 0.11673 0.12022 0.12134 0.13686 0.14088 0.14384 0.15213 0.15620 0.16768 0.17190 0.17670 0.19371 0.19568 0.20251 0.20465 0.21583 0.21891 0.23006 0.23654 0.25413 0.25443 0.26032 0.26308 0.27852 0.28805 0.30270 0.31205 0.31868 0.32471 0.32840 0.34094 0.34925 0.35200 0.36142 0.36819 0.37342 0.37851 0.38098 0.38547 0.39161 0.39546 0.40133 0.42047 0.43359 0.44948 0.46847 0.49316 0.50503 0.50720 0.52211 0.52577 0.54272 0.56144 0.56997 0.57435 0.58891 0.60781 0.62414 0.63201 0.65919 0.66381 0.67278 0.69045 0.72232 0.75784 0.77252 0.78616 0.79702 0.81709 0.82677 0.83607 0.87277 0.87730 0.89046 0.92518 0.94074 0.95559 0.96722 0.97643 0.99843 1.02083 1.05533 1.06885 1.08654 1.10829 1.12590 1.13574 1.15061 1.15984 1.16635 1.18218 1.19733 1.24014 1.26240 1.27487 1.35688 1.38954 1.44623 1.45446 1.50037 1.62651 1.74833 22.28907 22.51104 22.54180 22.56306 22.57851 22.61159 22.63442 22.65008 22.68487 22.74221 22.77896 31.35364 31.47828 31.52726 41.48280 41.55812 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 O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.208513 -0.226862 -0.408568 -0.096222 0.019048 0.469067 0.018501 -0.537838 0.264265 -0.432958 0.262377 -0.366856 -0.399744 -0.197655 -0.621860 -0.621816 0.188998 0.261231 0.277105 0.313039 0.236807 0.267472 0.234145 0.256043 0.184700 0.221018 0.226718 0.181675 0.236683 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 O O N N N C C C C C C C C C C C -0.208513 -0.226862 -0.095529 -0.096222 0.019048 0.469067 0.018501 -0.087609 0.264265 -0.155853 0.262377 -0.130049 -0.132272 0.036490 0.039902 0.023259 0.00000 -1.34450530e+00 -2.35015959e+00 3.15941222e-01 1.89354109e+02 -1.77108664e+00 1.80544414e+02 -1.55325017e+01 1.30332976e+01 9.41866689e+01 -6.6924 -3.2461 -0.0007 -0.0002 0.0002 7.2667 39.2124 58.6173 75.9966 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 39.0346 58.6100 75.9854 101.9235 127.2396 194.0276 202.5633 214.7329 226.4172 236.1531 261.8094 312.6449 336.3995 354.6070 377.8132 401.0583 450.1206 473.1191 516.2335 529.0093 560.9507 580.0104 620.6679 638.8486 683.4743 721.9909 729.4529 754.5269 795.3325 803.9884 821.4589 836.9280 903.6093 957.1488 963.2298 969.4909 1021.6880 1040.6589 1053.3675 1085.3864 1091.6318 1111.9782 1132.6600 1156.1629 1174.7174 1197.7162 1231.1565 1236.3521 1261.9055 1279.3255 1295.0684 1345.9141 1358.2123 1368.6506 1389.3201 1417.5916 1419.8232 1437.4065 1456.2118 1463.9940 1464.3028 1472.6242 1475.2884 1477.8635 1484.7238 1559.5061 1574.6158 1630.4397 2839.2171 2842.9350 2863.2999 3021.3654 3024.1542 3038.8435 3079.0741 3084.3095 3138.5741 3160.6373 3182.1814 3224.9511 3613.0493 5.2379 5.0505 2.6944 4.9360 6.6218 6.2638 4.8038 1.3460 3.1724 1.1041 2.6790 3.6147 4.9519 3.4074 2.6682 3.8316 3.1931 3.3113 4.5048 1.3225 3.5574 5.4119 4.1741 3.9443 7.2213 5.5022 4.5338 2.5530 2.3270 2.3955 2.6807 3.3650 1.4058 2.5284 1.4061 2.9739 2.2648 1.5948 2.7390 2.1129 1.2663 1.6552 1.4013 1.4831 1.7975 1.8580 3.2836 2.3591 2.5571 1.8816 2.3474 2.1989 10.1984 1.4405 5.9363 1.2315 1.8180 1.1674 1.0936 1.1322 4.8737 1.1005 1.1071 2.3698 1.0678 5.9403 6.4918 7.5972 1.0683 1.0588 1.0587 1.0711 1.0726 1.0854 1.1011 1.1010 1.0883 1.0932 1.0965 1.0985 1.0812 0.0047 0.0102 0.0092 0.0302 0.0632 0.1389 0.1161 0.0366 0.0958 0.0363 0.1082 0.2082 0.3302 0.2524 0.2244 0.3631 0.3812 0.4367 0.7073 0.2181 0.6595 1.0727 0.9474 0.9485 1.9875 1.6899 1.4214 0.8563 0.8673 0.9123 1.0658 1.3887 0.6763 1.3648 0.7686 1.6469 1.3929 1.0176 1.7906 1.4666 0.8891 1.2058 1.0592 1.1680 1.4615 1.5704 2.9324 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