Gaussian 09 GINC-KIMIK2063 CBGUSER 000227158 EM64L-G09RevD.01 8-Jan-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 244.1613999999999 0 1 AuxInfo=1/0/N:17,18,13,14,6,11,12,19,7,8,15,16,9,10,4,5,3,1,2/E:(18,19)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:29O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s8s9;s7;s8;s9;s10;s4s11;s5s12;s13s15;s14s16;s3s4;s6;s6;s11;s12;s13;s14;s17;s18;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3457.inp" -scrdir="/scratch/" chk=000227158.chk nprocshared=4 mem=3800MB #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 000227158 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 4 4 4 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 18 19 5 5 19 15 19 28 16 7 8 20 21 9 11 10 12 10 13 14 15 22 16 23 17 24 18 25 17 18 26 27 29 1.2545 1.2544 1.2229 1.3959 1.3912 1.0176 1.4208 1.5143 1.5144 1.0938 1.0939 1.4129 1.3839 1.4131 1.3838 1.4472 1.385 1.3848 1.3961 1.0799 1.3959 1.0853 1.3983 1.0848 1.3982 1.0849 1.4055 1.4055 1.088 1.0879 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 19 1 1 2 7 7 7 8 8 20 6 6 9 6 6 10 7 7 10 8 8 9 7 7 15 8 8 16 9 9 17 10 10 18 4 4 11 5 5 12 13 13 15 14 14 16 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 28 28 2 16 16 8 20 21 20 21 21 9 11 11 10 12 12 10 13 13 9 14 14 15 22 22 16 23 23 17 24 24 18 25 25 11 17 17 12 18 18 15 26 26 16 27 27 4 29 29 127.9674 115.8329 116.1997 122.0903 118.9551 118.9546 101.7654 110.747 110.7509 110.738 110.7469 111.6886 110.4918 128.0046 121.5036 110.4833 128.0187 121.498 108.6337 120.5337 130.8326 108.6258 120.5279 130.8463 117.9542 117.3105 124.7352 117.9582 119.2942 122.7477 118.2503 121.638 120.1117 118.2606 121.6151 120.1243 119.6341 119.5587 120.8072 119.6291 119.5575 120.8134 120.951 118.7895 120.2595 120.942 117.5004 121.5576 129.6338 120.8924 109.4739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 19 19 28 28 15 15 28 28 1 1 2 2 8 8 20 20 21 21 7 7 20 20 21 21 6 6 11 11 6 6 9 9 6 6 12 12 6 6 10 10 7 7 13 13 7 7 10 10 8 8 9 9 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 4 4 11 11 5 5 12 12 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 19 19 19 19 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 11 17 11 17 3 29 3 29 12 18 12 18 9 11 9 11 9 11 10 12 10 12 10 12 10 13 10 13 15 22 15 22 9 14 9 14 16 23 16 23 8 14 8 14 17 24 17 24 18 25 18 25 4 17 4 17 5 18 5 18 15 26 15 26 16 27 16 27 13 26 13 26 14 27 14 27 0.0036 -179.9875 179.9909 -0.0003 -0.0217 179.992 179.9911 0.0048 -179.9323 -0.0052 0.0548 179.9819 -0.0038 -179.9662 117.7499 -62.2124 -117.7695 62.2681 0.0075 179.9848 -117.7528 62.2246 117.776 -62.2466 -0.001 -179.9657 179.9642 -0.0005 179.9641 -0.0334 0.0055 -179.992 -0.0085 179.9698 -179.9876 -0.0093 -179.957 0.0043 0.0182 179.9795 0.0059 -179.9694 179.9657 -0.0095 -0.0047 179.9933 -179.9605 0.0375 -0.0187 -179.9838 179.9541 -0.011 -179.9962 -0.0052 0.0011 179.9921 179.9271 0.0009 -0.0328 -179.959 0.0049 -179.9994 -179.9931 0.0025 0.0377 -179.9743 -179.9967 -0.0087 179.9911 -0.0045 0.0001 -179.9955 -179.9556 0.0569 -0.0293 179.9831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 174 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= 9045 NPrTT= 47400 LenC2= 7740 LenP2D= 25850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.35D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00893 0.01376 0.01417 0.01550 0.01746 0.01753 0.01777 0.01808 0.01817 0.01853 0.01896 0.01968 0.02002 0.02061 0.02062 0.02090 0.02091 0.02204 0.02205 0.02216 0.02218 0.02228 0.02231 0.04876 0.06207 0.08513 0.09315 0.09716 0.12991 0.15355 0.16000 0.16000 0.16000 0.16003 0.16010 0.16071 0.21880 0.22050 0.22449 0.22700 0.23285 0.23587 0.23841 0.24190 0.24649 0.24991 0.24995 0.25005 0.25598 0.29769 0.30256 0.33292 0.34308 0.34369 0.35049 0.35059 0.35355 0.35404 0.35422 0.35607 0.37380 0.37618 0.38179 0.40768 0.41448 0.42794 0.43351 0.43628 0.44359 0.44610 0.45091 0.45824 0.46089 0.47241 0.47462 0.47938 0.50609 0.54424 0.72503 0.81619 0.90673 RFO step: Lambda=-2.05757059D-06. 1 2 0.00075907 0.00000068 0.00000110 0.00000094 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 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 D69 D70 D71 D72 D73 D74 D75 D76 2.44578 2.44664 2.38062 2.68961 2.63111 1.93494 2.79188 2.87788 2.87684 2.09253 2.09253 2.70049 2.64919 2.70850 2.64406 2.77360 2.67173 2.67473 2.69128 2.06283 2.67900 2.06577 2.65706 2.06911 2.65966 2.06873 2.69588 2.67656 2.07378 2.06523 2.10430 2.24795 2.01973 2.01550 2.15882 2.06370 2.06066 1.79675 1.95308 1.95306 1.95444 1.95443 1.85486 1.91800 2.24244 2.12275 1.91795 2.25788 2.10736 1.89850 2.09470 2.28998 1.89359 2.10455 2.28505 2.06027 2.13753 2.08539 2.05256 2.14880 2.08182 2.07543 2.11526 2.09249 2.08031 2.11046 2.09241 2.13408 2.04501 2.10409 2.07017 2.07188 2.14114 2.10913 2.08943 2.08463 2.08045 2.12905 2.07368 2.20254 2.14011 1.94053 -0.00005 3.14156 3.14159 0.00002 -0.00054 -3.14108 3.14100 0.00046 3.14148 -0.00014 0.00029 -3.14134 -0.00003 3.14157 2.10173 -1.03985 -2.10177 1.03983 0.00003 -3.14155 -2.10080 1.04081 2.10083 -1.04075 0.00002 -3.14159 -3.14158 0.00000 -3.14159 0.00002 0.00001 -3.14156 -0.00002 3.14158 3.14156 -0.00002 -3.14156 -0.00003 0.00005 3.14158 0.00000 3.14158 -3.14157 0.00001 -0.00001 3.14158 3.14156 -0.00003 -0.00002 -3.14158 3.14158 0.00003 -3.14159 -0.00001 -0.00001 3.14156 3.14153 -0.00002 0.00000 -3.14156 0.00001 3.14159 -3.14158 0.00000 0.00004 -3.14155 -3.14159 0.00000 3.14158 0.00000 0.00000 -3.14158 -3.14158 0.00002 -0.00002 3.14157 -0.00030 -0.00028 -0.00013 0.00005 0.00012 0.00008 0.00006 0.00023 0.00022 0.00000 0.00000 0.00026 0.00019 0.00018 0.00008 0.00018 0.00011 0.00016 0.00006 0.00011 0.00016 0.00010 0.00009 0.00009 0.00007 0.00008 -0.00005 0.00013 0.00007 0.00005 0.00022 0.00000 0.00003 -0.00003 -0.00005 0.00000 0.00006 -0.00014 0.00002 0.00003 0.00002 0.00002 0.00006 0.00010 0.00000 -0.00010 0.00012 -0.00007 -0.00006 -0.00005 0.00002 0.00003 -0.00003 -0.00001 0.00004 0.00001 -0.00018 0.00017 0.00013 -0.00021 0.00007 -0.00001 0.00007 -0.00006 -0.00002 0.00007 -0.00005 -0.00008 0.00002 0.00006 0.00008 0.00008 -0.00016 0.00002 -0.00005 0.00002 0.00012 -0.00018 0.00006 -0.00001 0.00008 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00004 -0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00005 -0.00005 0.00005 0.00005 0.00000 0.00000 0.00005 0.00005 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 0.00037 -0.00026 -0.00016 0.00074 0.00018 -0.00004 0.00074 0.00075 -0.00005 -0.00005 0.00040 0.00034 0.00024 0.00011 0.00035 0.00031 0.00045 0.00008 0.00027 0.00027 0.00023 0.00015 0.00021 0.00011 0.00018 0.00005 0.00015 0.00018 0.00015 0.00053 -0.00032 0.00062 -0.00030 -0.00002 -0.00004 0.00004 -0.00057 -0.00010 -0.00009 -0.00016 -0.00016 0.00101 0.00035 -0.00030 -0.00004 0.00039 -0.00067 0.00028 -0.00010 -0.00014 0.00024 -0.00006 -0.00049 0.00056 0.00006 -0.00053 0.00048 0.00029 -0.00086 0.00057 0.00005 0.00038 -0.00043 0.00008 0.00055 -0.00062 -0.00030 0.00031 -0.00001 0.00028 0.00034 -0.00063 0.00008 -0.00021 0.00013 0.00048 -0.00076 0.00028 -0.00052 0.00112 -0.00061 0.00002 0.00001 0.00000 -0.00001 0.00011 -0.00011 0.00013 -0.00010 0.00026 0.00029 -0.00024 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0.00024 -0.00018 0.00009 -0.00112 0.00103 0.00039 -0.00081 0.00042 -0.00008 0.00012 -0.00004 -0.00017 0.00007 0.00010 -0.00002 -0.00003 0.00005 0.00025 0.00016 -0.00041 0.00003 -0.00014 0.00012 0.00026 -0.00074 0.00048 0.00065 -0.00047 -0.00018 0.00011 0.00009 -0.00003 -0.00006 0.00167 -0.00159 0.00182 -0.00145 -0.00008 -0.00008 0.00002 0.00002 0.00004 0.00002 -0.00043 -0.00044 0.00047 0.00046 -0.00003 -0.00004 0.00041 0.00040 -0.00045 -0.00045 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00004 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00041 -0.00038 -0.00048 -0.00003 0.00056 0.00016 -0.00030 0.00092 0.00090 -0.00012 -0.00012 0.00057 0.00043 0.00027 0.00016 0.00043 0.00016 0.00031 0.00006 0.00024 0.00031 0.00026 0.00025 0.00022 0.00018 0.00017 -0.00022 0.00025 0.00018 0.00015 0.00073 0.00011 0.00035 -0.00046 -0.00016 -0.00001 0.00017 -0.00084 -0.00025 -0.00023 -0.00035 -0.00033 0.00188 0.00052 -0.00021 -0.00031 0.00062 -0.00059 -0.00003 -0.00018 0.00005 0.00013 -0.00012 -0.00026 0.00038 0.00015 -0.00166 0.00150 0.00068 -0.00167 0.00100 -0.00003 0.00050 -0.00047 -0.00009 0.00061 -0.00052 -0.00031 0.00028 0.00004 0.00054 0.00050 -0.00104 0.00011 -0.00035 0.00025 0.00074 -0.00150 0.00077 0.00013 0.00065 -0.00079 0.00013 0.00010 -0.00003 -0.00006 0.00179 -0.00171 0.00195 -0.00154 0.00019 0.00022 -0.00022 -0.00019 0.00005 0.00003 -0.00100 -0.00102 0.00106 0.00105 -0.00005 -0.00006 0.00093 0.00093 -0.00099 -0.00100 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00004 -0.00001 -0.00005 0.00003 0.00002 0.00004 0.00002 -0.00004 0.00003 -0.00005 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00004 0.00003 0.00002 -0.00002 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00005 0.00006 0.00002 -0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00004 -0.00003 0.00000 0.00000 0.00004 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 2.44537 2.44625 2.38014 2.68958 2.63167 1.93510 2.79158 2.87880 2.87774 2.09242 2.09242 2.70106 2.64962 2.70877 2.64421 2.77403 2.67189 2.67504 2.69134 2.06307 2.67931 2.06603 2.65731 2.06933 2.65984 2.06890 2.69566 2.67681 2.07397 2.06538 2.10503 2.24806 2.02008 2.01504 2.15866 2.06369 2.06084 1.79591 1.95283 1.95283 1.95409 1.95409 1.85673 1.91852 2.24223 2.12244 1.91856 2.25730 2.10732 1.89832 2.09475 2.29011 1.89346 2.10430 2.28543 2.06042 2.13587 2.08690 2.05324 2.14713 2.08282 2.07540 2.11577 2.09202 2.08022 2.11107 2.09189 2.13377 2.04528 2.10413 2.07071 2.07238 2.14010 2.10923 2.08908 2.08487 2.08119 2.12755 2.07445 2.20267 2.14076 1.93975 0.00008 -3.14153 3.14156 -0.00005 0.00124 3.14040 -3.14024 -0.00109 -3.14152 0.00007 0.00007 -3.14152 0.00002 -3.14159 2.10073 -1.04087 -2.10071 1.04088 -0.00002 3.14158 -2.09986 1.04173 2.09984 -1.04175 -0.00001 3.14158 3.14159 0.00000 -3.14158 -0.00001 0.00000 3.14157 0.00001 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14158 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14158 -3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 3.14157 0.00000 0.00000 -3.14157 3.14159 0.00000 -0.00001 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 -3.14157 0.00002 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000300 0.000082 0.003347 0.000759 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.411511e-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 3 4 4 4 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 18 19 5 5 19 15 19 28 16 7 8 20 21 9 11 10 12 10 13 14 15 22 16 23 17 24 18 25 17 18 26 27 29 1.2943 1.2947 1.2598 1.4233 1.3923 1.0239 1.4774 1.5229 1.5224 1.1073 1.1073 1.429 1.4019 1.4333 1.3992 1.4677 1.4138 1.4154 1.4242 1.0916 1.4177 1.0932 1.4061 1.0949 1.4074 1.0947 1.4266 1.4164 1.0974 1.0929 1.1135 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002 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 15 15 19 1 1 2 7 7 7 8 8 20 6 6 9 6 6 10 7 7 10 8 8 9 7 7 15 8 8 16 9 9 17 10 10 18 4 4 11 5 5 12 13 13 15 14 14 16 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 28 28 2 16 16 8 20 21 20 21 21 9 11 11 10 12 12 10 13 13 9 14 14 15 22 22 16 23 23 17 24 24 18 25 25 11 17 17 12 18 18 15 26 26 16 27 27 4 29 29 128.7982 115.722 115.4798 123.6915 118.2411 118.0674 102.9459 111.9033 111.9019 111.9812 111.9805 106.2756 109.8932 128.4824 121.6243 109.8902 129.3671 120.7427 108.7762 120.0177 131.2061 108.4945 120.582 130.9235 118.0446 122.4712 119.4842 117.603 123.1174 119.2796 118.9134 121.1957 119.8909 119.1929 120.9206 119.8865 122.2741 117.1702 120.5557 118.6121 118.7098 122.6782 120.8442 119.7154 119.4404 119.2013 121.9855 118.8132 126.1963 122.6194 111.1843 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 19 19 28 28 15 15 28 28 1 1 2 2 8 8 20 20 21 21 7 7 20 20 21 21 6 6 11 11 6 6 9 9 6 6 12 12 6 6 10 10 7 7 13 13 7 7 10 10 8 8 9 9 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 4 4 11 11 5 5 12 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 15 15 15 15 19 19 19 19 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 11 17 11 17 3 29 3 29 12 18 12 18 9 11 9 11 9 11 10 12 10 12 10 12 10 13 10 13 15 22 15 22 9 14 9 14 16 23 16 23 8 14 8 14 17 24 17 24 18 25 18 25 4 17 4 17 5 18 5 18 15 26 15 26 16 27 16 27 13 26 13 26 14 27 14 -0.0031 -180.0022 179.9999 0.0009 -0.031 180.0293 -180.034 0.0263 -180.0063 -0.0082 0.0167 -179.9852 -0.0018 -180.0015 120.4205 -59.5792 -120.4226 59.5777 0.0019 180.0025 -120.3669 59.6338 120.3687 -59.6306 0.0012 180.0003 180.0009 0.0 -179.9997 0.0013 0.0006 180.0016 -0.0013 -180.0008 -180.0019 -0.0014 180.0019 -0.0017 0.0026 -180.001 0.0001 -180.0004 180.0011 0.0005 -0.0007 179.9992 -180.0017 -0.0019 -0.0012 180.001 179.9994 0.0015 180.0004 -0.0006 -0.0006 -180.0016 179.9967 -0.0013 0.0001 180.0021 0.0007 179.9998 -179.9992 0.0 0.0024 -179.9977 -179.9997 0.0002 -180.001 -0.0002 0.0 -179.9992 -179.9992 0.0009 -0.0012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.1613999999999 AuxInfo=1/0/N:17,18,13,14,6,11,12,19,7,8,15,16,9,10,4,5,3,1,2/E:(18,19)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:29O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s8s9;s7;s8;s9;s10;s4s11;s5s12;s13s15;s14s16;s3s4;s6;s6;s11;s12;s13;s14;s17;s18;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195305 0.000000 11.090148 10.222632 0.000000 10.488835 10.090589 2.366754 0.000000 1.254489 1.254427 10.054043 9.636448 0.000000 6.123516 5.218215 5.029995 5.014977 5.036974 0.000000 6.962823 6.428595 4.213871 3.662373 6.023804 1.514349 0.000000 4.688054 4.102072 6.402268 6.000080 3.685745 1.514443 2.349906 0.000000 6.363526 6.284234 5.310731 4.172478 5.621159 2.405708 1.412859 2.323214 0.000000 4.916567 4.940056 6.520119 5.596432 4.197268 2.405847 2.323147 1.413086 1.447154 0.000000 8.346557 7.748066 2.888071 2.413411 7.395698 2.605621 1.383916 3.711854 2.440258 3.641505 0.000000 3.567900 2.720662 7.632102 7.372043 2.434807 2.605733 3.711747 1.383770 3.641401 2.440263 5.048050 0.000000 7.331080 7.515502 5.407090 3.706638 6.737356 3.718120 2.429543 3.682455 1.384997 2.575559 2.839697 4.950989 0.000000 4.122348 4.744441 7.839052 6.712646 3.729939 3.718078 3.682250 2.429528 2.575551 1.384832 4.950985 2.839528 3.258461 0.000000 9.101717 8.773841 3.034184 1.395865 8.271741 3.835749 2.382343 4.672057 2.776782 4.202111 1.396063 6.053656 2.439764 5.324405 0.000000 2.306109 2.306051 8.784055 8.247161 1.420785 3.835723 4.671807 2.382152 4.201943 2.776654 6.053543 1.395929 5.324299 2.439587 6.873399 0.000000 8.657736 8.672854 4.420717 2.420682 7.988204 4.264925 2.764688 4.659947 2.388898 3.791052 2.436073 6.013414 1.398313 4.633195 1.405542 6.567469 0.000000 2.724329 3.576271 8.873657 7.963385 2.442207 4.264994 4.659788 2.764698 3.791022 2.388819 6.013425 2.436030 4.633151 1.398237 6.567568 1.405541 5.987831 0.000000 11.287712 10.645793 1.222949 1.391189 10.337416 5.436036 4.326029 6.651880 5.157770 6.505930 2.944352 7.969869 4.939641 7.733320 2.504640 8.997512 3.748760 8.894600 0.000000 6.450954 5.357849 5.035136 5.301197 5.321160 1.093842 2.159472 2.159442 3.130731 3.130806 2.963047 2.963165 4.373111 4.373012 4.242597 4.242502 4.807728 4.807648 5.565735 0.000000 6.452529 5.358894 5.035635 5.301905 5.322322 1.093913 2.159574 2.159608 3.130954 3.131106 2.963465 2.963466 4.373614 4.373565 4.243199 4.243147 4.808358 4.808489 5.566446 1.810400 0.000000 8.880573 8.031084 2.214776 2.721144 7.839314 2.821501 2.110151 4.192904 3.396419 4.429536 1.079886 5.419151 3.917742 5.792354 2.198442 6.574990 3.441966 6.730389 2.704443 2.943967 2.944316 0.000000 3.951826 2.463109 7.792698 7.852356 2.704704 2.858249 4.226986 2.136002 4.456532 3.415798 5.455206 1.085346 5.818146 3.924423 6.609306 2.183052 6.760395 3.435200 8.284316 2.980136 2.980482 5.624188 0.000000 7.221505 7.721526 6.435635 4.576255 6.805111 4.566316 3.423486 4.224106 2.161276 2.905297 3.924382 5.343326 1.084769 3.108978 3.420554 5.441092 2.157307 4.500316 5.880646 5.236496 5.237028 5.002504 6.312124 0.000000 4.771841 5.697630 8.195620 6.780744 4.598246 4.566173 4.223695 3.423498 2.905063 2.161002 5.343078 3.924349 3.108582 1.084902 5.440870 3.420627 4.500008 2.157482 7.929875 5.236293 5.236935 6.290877 5.009315 2.604801 0.000000 9.466824 9.632546 4.939779 2.656622 8.881325 5.351578 3.852694 5.682871 3.371889 4.702788 3.420115 7.013175 2.145793 5.366807 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6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13266 0.85890 0.98413 0.91833 1.13721 1.14039 1.04708 0.31393 0.31011 0.36645 1.13266 0.85890 0.98420 0.91807 1.35642 0.92066 1.04768 0.43508 0.18739 0.36699 1.13248 0.85923 0.97508 0.84616 1.31110 1.08111 1.00494 0.40908 0.22357 0.37051 1.15914 0.83110 0.82839 0.72436 0.98362 0.99201 1.15630 0.12109 0.13700 0.47742 1.15951 0.83050 0.89680 0.58551 1.02432 0.96610 0.98265 0.16292 0.06147 0.30783 1.17416 0.81412 0.72266 0.67009 0.86151 0.91962 0.94445 0.16767 0.14922 0.26032 1.17436 0.81362 0.75510 0.42440 0.94162 0.90509 0.75042 -0.11380 -0.16150 0.20722 1.17434 0.81368 0.75359 0.41313 0.92936 0.91042 0.76608 -0.10761 -0.17753 0.21153 1.17426 0.81368 0.75425 0.41779 0.91892 0.93569 0.79841 -0.06180 -0.17696 0.21740 1.17432 0.81361 0.76113 0.42329 0.93525 0.93732 0.75880 -0.05533 -0.16981 0.20854 1.17423 0.81388 0.74334 0.60277 0.93364 0.96031 0.78159 0.11887 0.22832 0.22503 1.17429 0.81390 0.74774 0.60152 0.93166 0.96639 0.75554 0.17305 0.22976 0.20604 1.17432 0.81399 0.75017 0.54109 0.92608 0.95318 0.76302 0.08665 0.15491 0.22950 1.17430 0.81399 0.74805 0.54888 0.92378 0.95393 0.77179 0.03908 0.16645 0.23731 1.17433 0.81400 0.76859 0.27114 0.82529 0.96655 0.81056 -0.09049 -0.24360 0.19278 1.17427 0.81395 0.76803 0.30614 0.81073 0.95165 0.86253 -0.06896 -0.24240 0.22121 1.17429 0.81408 0.74556 0.54674 0.93278 0.91382 0.80106 0.18676 0.09279 0.25991 1.17436 0.81401 0.75417 0.55823 0.95444 0.92741 0.74262 0.14818 0.11439 0.21492 1.17448 0.81428 0.79557 0.35041 0.95062 0.84983 0.73812 0.14712 0.09651 0.16247 0.50916 0.22886 0.50914 0.22892 0.51047 0.16386 0.51143 0.18536 0.52007 0.22872 0.51938 0.22738 0.51848 0.25154 0.51057 0.20332 0.49801 0.19235 0.51882 0.31098 7.5210 -4.6022 -0.0003 8.8174 -132.2596 -103.8959 -110.3225 -12.3781 0.0401 -0.0091 -16.7669 11.5968 5.1702 -12.3781 0.0401 -0.0091 369.7513 -40.4101 -0.0016 -14.4259 -141.6964 -0.0495 -13.6199 8.6905 -0.0021 -0.0271 -8536.0013 -1038.8573 -118.5505 -359.9038 1.5770 -67.0039 -0.0429 -0.0915 0.0292 -1677.9941 -1325.7159 -209.5210 -0.1163 0.0045 4.2069 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 0 244.1613999999999 AuxInfo=1/0/N:17,18,13,14,6,11,12,19,7,8,15,16,9,10,4,5,3,1,2/E:(18,19)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:29O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s8s9;s7;s8;s9;s10;s4s11;s5s12;s13s15;s14s16;s3s4;s6;s6;s11;s12;s13;s14;s17;s18;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282632 0.000000 11.323778 10.437821 0.000000 10.678269 10.270100 2.365850 0.000000 1.294251 1.294704 10.270267 9.813646 0.000000 6.241108 5.297113 5.161706 5.120918 5.127119 0.000000 7.089766 6.524321 4.299256 3.747135 6.127390 1.522908 0.000000 4.789515 4.165137 6.536487 6.114166 3.758715 1.522357 2.382354 0.000000 6.471694 6.376017 5.385392 4.242671 5.711666 2.417115 1.429038 2.354380 0.000000 5.004435 5.013028 6.630181 5.690729 4.266176 2.420027 2.355117 1.433275 1.467725 0.000000 8.491576 7.860568 2.942432 2.493726 7.517626 2.634689 1.401889 3.761560 2.471507 3.691194 0.000000 3.654132 2.767343 7.797352 7.504815 2.489672 2.641473 3.761902 1.399175 3.683037 2.462158 5.116469 0.000000 7.458494 7.637194 5.440397 3.734072 6.852862 3.755260 2.462216 3.743598 1.413817 2.624330 2.871564 5.021419 0.000000 4.179142 4.813477 7.970512 6.822702 3.779383 3.762823 3.744121 2.474247 2.622827 1.415405 5.029715 2.868670 3.326271 0.000000 9.258125 8.909448 3.029499 1.423282 8.410542 3.887563 2.422993 4.744538 2.821069 4.267527 1.424164 6.142334 2.463536 5.413965 0.000000 2.380624 2.378855 8.943235 8.367693 1.477401 3.879565 4.723834 2.409483 4.236353 2.788813 6.123952 1.417666 5.382698 2.435588 6.957248 0.000000 8.797252 8.804433 4.429693 2.432132 8.115732 4.315629 2.808536 4.730957 2.428604 3.849561 2.475716 6.096004 1.406053 4.709977 1.426598 6.638352 0.000000 2.772085 3.652781 9.039394 8.095830 2.489827 4.335886 4.741427 2.831094 3.853376 2.434647 6.111405 2.486794 4.712647 1.407429 6.674423 1.416373 6.078146 0.000000 11.538098 10.888624 1.259770 1.392322 10.576071 5.603299 4.454241 6.819249 5.263108 6.643724 3.058459 8.163391 4.989991 7.885191 2.539219 9.177612 3.772029 9.077979 0.000000 6.592343 5.439812 5.168104 5.424215 5.428019 1.107321 2.191703 2.192187 3.182225 3.185610 3.000806 3.013001 4.449100 4.458244 4.312999 4.313038 4.890046 4.913638 5.743935 0.000000 6.592325 5.439710 5.167844 5.424186 5.428027 1.107321 2.191686 2.192178 3.182226 3.185615 3.000777 3.012972 4.449098 4.458252 4.312970 4.313034 4.890028 4.913652 5.743887 1.771892 0.000000 9.115898 8.237114 2.217619 2.733171 8.052939 2.948109 2.190902 4.326420 3.473131 4.544813 1.091601 5.580227 3.962910 5.933588 2.179484 6.735550 3.459058 6.905116 2.759973 3.063773 3.063750 0.000000 3.968190 2.414249 8.054933 8.066612 2.681879 2.973547 4.345859 2.196362 4.550286 3.472669 5.598260 1.093157 5.937453 3.960953 6.768750 2.172701 6.903507 3.462108 8.571771 3.096407 3.096379 5.872496 0.000000 7.338175 7.843153 6.471666 4.601857 6.914580 4.607839 3.463195 4.287365 2.191204 2.952601 3.966449 5.412572 1.094924 3.169955 3.453391 5.493767 2.170319 4.569300 5.925333 5.320987 5.320996 5.057711 6.419419 0.000000 4.834333 5.781513 8.301544 6.867582 4.658985 4.608707 4.278894 3.471418 2.944267 2.189564 5.413371 3.963395 3.163103 1.094724 5.517405 3.430280 4.561858 2.171344 8.050910 5.323294 5.323311 6.411165 5.055601 2.654107 0.000000 9.617600 9.778377 4.919854 2.634278 9.021759 5.412080 3.905829 5.767067 3.425616 4.776158 3.463755 7.108505 2.170478 5.458405 2.185967 7.549616 1.097399 6.858930 4.023326 5.971439 5.971424 4.355673 7.953980 2.495684 5.120875 0.000000 2.411584 3.960665 10.070782 9.012931 2.674265 5.428659 5.783111 3.922958 4.793695 3.441141 7.132292 3.458640 5.483296 2.191975 7.601037 2.166227 6.881096 1.092874 10.052805 5.988943 5.988968 7.961096 4.334705 5.156271 2.531910 7.567807 0.000000 11.214446 10.976353 3.226005 1.023928 10.429982 5.955590 4.505962 6.812372 4.744103 6.211779 3.380757 8.211524 3.946518 7.212058 2.083061 8.962939 2.542854 8.548846 2.052702 6.307747 6.307718 3.741146 8.851787 4.628872 7.104591 2.294132 9.397344 0.000000 12.591909 11.991011 2.083121 2.073424 11.654161 6.711870 5.526812 7.902543 6.240702 7.655958 4.142654 9.257432 5.807488 8.849742 3.439380 10.242410 4.487468 10.083765 1.113547 6.846290 6.846112 3.869949 9.682285 6.655918 8.935674 4.494093 11.032579 2.238112 0.000000 1.3068290 0.1500003 0.1346692 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= 202 202 202 202 202 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 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= 9045 NPrTT= 47400 LenC2= 7691 LenP2D= 25611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.58D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 201 201 201 201 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -873.081920717605 -873.078088213698 0.003832503907 -870.628038712367 2.450049501332 -873.257783597117 -2.629744884750 -873.427068817079 -0.169285219962 -873.462933953058 -0.035865135980 -873.480003575555 -0.017069622496 -873.497726836652 -0.017723261097 -873.499333422638 -0.001606585986 -873.499433134256 -0.000099711619 -873.499453841628 -0.000020707372 -873.499463346480 -0.000009504852 -873.499474732458 -0.000011385978 -873.499483985106 -0.000009252648 -873.499506758995 -0.000022773889 -873.499506293059 0.000000465936 -873.499506920100 -0.000000627041 -873.499506584642 0.000000335458 -873.499507149363 -0.000000564721 -873.499507206556 -0.000000057194 -873.499507207474 -0.000000000918 -873.499507207529 -0.000000000055 -873.499507207539 -0.000000000010 -873.499507208 23 8.707317576622e+02 -4.596986699572e+03 1.573478302874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 498073600 MDV= 252487083 LenX= 252487083 LenY= 252442542 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.95900042e+00 -1.81063402e+00 -1.19596056e-04 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.034183745 -0.041766251 0.000069129 -0.005597495 0.053979378 -0.000033625 -0.022922301 0.045287554 -0.000025477 0.008521282 -0.000250050 0.000013721 0.002704092 -0.002342740 -0.000021418 -0.001064308 -0.013305837 -0.000065429 -0.003677767 0.003696735 0.000024494 0.003003184 0.008838146 -0.000018887 -0.008762938 0.005730006 0.000010079 0.009700410 0.003377094 -0.000022112 -0.016859628 0.016268729 -0.000031655 0.008239877 0.014181740 0.000006936 0.009353761 -0.011452993 -0.000007287 -0.011090091 -0.007414634 0.000031395 0.004882470 0.003192803 0.000001929 0.018736649 -0.013579395 0.000045785 0.000125086 -0.012425365 -0.000000653 -0.004438246 -0.016516882 -0.000050774 0.026838496 -0.042154029 0.000009930 0.000973979 0.009685305 0.002352560 0.000965745 0.009657539 -0.002315200 0.011251703 0.003769908 0.000007302 -0.007177106 0.003909714 -0.000011258 -0.002219423 -0.006487327 0.000002355 0.000787155 -0.006384341 -0.000003889 0.005389570 -0.004031712 0.000004881 -0.007498089 0.002519597 0.000006939 0.005282049 -0.002383395 0.000005491 0.008735631 -0.003599297 0.000014739 0.053979378 0.012902097 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -873.516810505043 -873.517082710672 -0.000272205628 -873.517082822463 -0.000000111792 -873.517082369057 0.000000453407 -873.517086009472 -0.000003640415 -873.517117824327 -0.000031814855 -873.517116713247 0.000001111079 -873.517118038248 -0.000001325001 -873.517118123601 -0.000000085352 -873.517118185094 -0.000000061493 -873.517118190795 -0.000000005701 -873.517118190995 -0.000000000200 -873.517118191067 -0.000000000072 -873.517118191067 0.000000000000 -873.517118191 14 8.694783655225e+02 -4.555363742847e+03 1.553490106658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 498073600 MDV= 252487083 LenX= 252487083 LenY= 252442542 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792003 -18.791984 -18.765854 -14.203153 -14.071553 -10.023328 -9.981984 -9.972530 -9.943096 -9.940983 -9.938204 -9.936839 -9.935975 -9.935913 -9.934847 -9.934271 -9.933975 -9.929761 -9.923166 -1.100090 -0.974554 -0.944499 -0.891046 -0.836607 -0.802145 -0.763814 -0.730321 -0.705170 -0.702024 -0.653713 -0.650795 -0.602069 -0.578396 -0.572670 -0.539359 -0.529362 -0.509367 -0.493620 -0.475189 -0.460854 -0.460804 -0.457403 -0.431917 -0.422871 -0.418766 -0.413476 -0.407755 -0.400744 -0.397889 -0.386963 -0.378158 -0.362790 -0.351144 -0.349114 -0.343330 -0.323445 -0.319828 -0.302275 -0.262510 -0.260523 -0.252867 -0.250070 -0.245105 -0.230762 -0.228818 -0.210546 -0.133508 -0.082883 -0.069966 -0.053730 -0.046865 -0.005921 0.026544 0.056398 0.059433 0.068521 0.086374 0.090664 0.100719 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1.759875 22.239551 22.387784 22.427748 22.511517 22.557308 22.571635 22.603620 22.620827 22.657026 22.703251 22.713689 22.733533 22.768699 22.798199 31.354343 31.455600 41.456400 41.490241 41.565465 29.116462 29.117384 29.117945 22.046874 22.044659 15.958044 15.956995 15.954589 15.952234 15.952838 15.952785 15.954326 15.952989 15.954740 15.954161 15.954390 15.952407 15.955342 15.952758 2.490454 2.500683 2.816399 2.109127 1.490749 1.597865 1.647611 1.643677 1.726037 1.713053 1.570427 1.802005 1.903161 1.443296 1.529033 1.619248 1.738043 1.531400 1.459591 1.756991 1.690925 1.636245 1.738798 2.144585 0.920006 1.330837 1.317761 1.625096 1.312333 1.365367 1.380521 2.166165 1.809742 1.077704 1.552942 1.202205 1.460674 1.488127 1.464373 2.094003 1.616084 1.388165 2.382501 1.217444 2.583380 2.322181 1.560246 2.353904 1.839469 1.362918 1.501375 1.995073 1.826260 1.262159 2.159524 1.715180 1.412158 1.422729 1.610856 1.755065 1.251525 1.902734 1.127042 1.735916 1.439404 1.795836 1.519967 1.600975 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57.412208 57.412562 57.394683 57.391930 57.395263 57.406353 57.386405 57.383372 80.066631 80.073208 105.851881 105.849272 105.838258 8.694783655225D+02 PT1679S Mon Jan 8 05:26:15 2018 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.209188 -0.208046 -0.213263 -0.410414 0.022375 -0.683817 0.303464 0.313009 0.208380 0.212876 -0.581975 -0.599897 -0.392912 -0.377550 0.510850 0.402849 -0.467804 -0.402713 -0.079401 0.261973 0.261947 0.325677 0.303206 0.251212 0.253232 0.229984 0.286105 0.309637 0.170205 0.00000 -10.02333 -9.98198 -9.97253 -9.94310 -9.94098 -9.93820 -9.93684 -9.93598 -9.93591 -9.93485 -9.93427 -9.93398 -9.92976 -9.92317 -1.10009 -0.97455 -0.94450 -0.89105 -0.83661 -0.80215 -0.76381 -0.73032 -0.70517 -0.70202 -0.65371 -0.65079 -0.60207 -0.57840 -0.57267 -0.53936 -0.52936 -0.50937 -0.49362 -0.47519 -0.46085 -0.46080 -0.45740 -0.43192 -0.42287 -0.41877 -0.41348 -0.40776 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191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79200 -18.79198 -18.76585 -14.20315 -14.07155 -10.02333 -9.98198 -9.97253 -9.94310 -9.94098 -9.93820 -9.93684 -9.93598 -9.93591 -9.93485 -9.93427 -9.93398 -9.92976 -9.92317 -1.10009 -0.97455 -0.94450 -0.89105 -0.83661 -0.80215 -0.76381 -0.73032 -0.70517 -0.70202 -0.65371 -0.65079 -0.60207 -0.57840 -0.57267 -0.53936 -0.52936 -0.50937 -0.49362 -0.47519 -0.46085 -0.46080 -0.45740 -0.43192 -0.42287 -0.41877 -0.41348 -0.40776 -0.40074 -0.39789 -0.38696 -0.37816 -0.36279 -0.35114 -0.34911 -0.34333 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6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.99050 0.92940 1.13501 1.10686 1.04490 0.32876 0.31346 0.37593 1.13276 0.85883 0.99049 0.92932 1.35306 0.88879 1.04500 0.44589 0.19530 0.37643 1.13254 0.85919 0.97608 0.86550 1.29996 1.06436 1.00557 0.42089 0.24000 0.38163 1.15917 0.83110 0.82828 0.73446 0.97284 0.99028 1.15154 0.12563 0.14119 0.47744 1.15966 0.83047 0.89340 0.65124 1.00070 0.94514 0.96213 0.16600 0.05988 0.31607 1.17419 0.81414 0.72021 0.69431 0.85407 0.91486 0.93787 0.18158 0.15034 0.24926 1.17440 0.81369 0.75381 0.45019 0.93001 0.89935 0.75004 -0.12749 -0.17027 0.21227 1.17438 0.81373 0.75256 0.43921 0.92108 0.90225 0.76220 -0.10807 -0.18683 0.21474 1.17432 0.81374 0.75130 0.46219 0.90624 0.92322 0.79179 -0.06807 -0.17540 0.22274 1.17438 0.81368 0.75733 0.47140 0.92017 0.92401 0.75491 -0.05976 -0.17146 0.21551 1.17429 0.81393 0.74292 0.62117 0.92050 0.94754 0.77469 0.12153 0.22093 0.22827 1.17433 0.81394 0.74726 0.61819 0.92086 0.95781 0.75238 0.16419 0.21886 0.21178 1.17436 0.81402 0.74988 0.55254 0.91708 0.94245 0.75915 0.08546 0.14836 0.23369 1.17434 0.81403 0.74780 0.56385 0.91227 0.94452 0.76696 0.04241 0.15965 0.24116 1.17440 0.81407 0.76634 0.31502 0.80630 0.95451 0.80357 -0.09648 -0.24509 0.20011 1.17438 0.81398 0.76716 0.35868 0.78300 0.94236 0.84864 -0.08012 -0.24494 0.22849 1.17434 0.81410 0.74627 0.56299 0.92745 0.90512 0.79399 0.18091 0.09154 0.26348 1.17438 0.81403 0.75444 0.56859 0.95073 0.91971 0.74191 0.13827 0.10768 0.21831 1.17455 0.81430 0.79655 0.37107 0.93849 0.83802 0.73036 0.14428 0.08863 0.17154 0.50354 0.23750 0.50354 0.23750 0.50440 0.17368 0.50665 0.19422 0.51536 0.23935 0.51474 0.23721 0.51460 0.26130 0.50668 0.20689 0.49553 0.19587 0.51149 0.31127 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.216414 -0.215863 -0.245729 -0.411923 0.015317 -0.690828 0.314001 0.314741 0.197957 0.199839 -0.565785 -0.579600 -0.376988 -0.366987 0.507241 0.408372 -0.460178 -0.388053 -0.067795 0.258961 0.258962 0.321921 0.299126 0.245292 0.248050 0.224095 0.286432 0.308594 0.177243 0.00000 2.92214985e+00 -1.83605501e+00 1.13674534e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.4274 -4.6668 0.0029 8.7718 -132.4886 -103.6355 -111.4688 -13.9984 0.0012 0.0002 -16.6243 12.2288 4.3955 -13.9984 0.0012 0.0002 382.8405 -38.1764 -0.0134 -15.3816 -150.9311 0.0945 -13.2374 8.5682 0.0160 -0.0069 -8846.1521 -1042.6502 -120.6896 -430.3083 -0.3892 -77.9822 0.1122 -0.3717 0.1331 -1740.6989 -1388.7105 -212.6464 0.1188 -0.1046 1.9927 0 -873.5171182 5.185E-9 1.337E-4 -12.3597293,9.0918064,3.2679229,-10.407449,0.0008724,0.0001578 C01 [X(C14H10N2O3)] 2.9221498 -1.836055 0.0011367 @ 0.000193989 0.000228773 0.000017845 0.000013069 -0.000278893 0.000018597 0.000008003 -0.000132479 0.000044146 -0.000081934 -0.000022629 0.000022457 -0.000261591 0.000087119 -0.000052838 0.000041212 0.000646022 -0.000004422 -0.000098412 0.000115001 0.000002201 0.000042931 0.000041174 -0.000001679 0.000123602 -0.000190016 -0.000001324 -0.000107200 -0.000042923 -0.000000660 0.000365471 -0.000137072 0.000002041 -0.000029116 -0.000198414 0.000007017 -0.000068680 -0.000017974 -0.000000837 -0.000031716 -0.000157403 0.000001735 -0.000143109 -0.000182997 0.000003502 -0.000274553 0.000036013 0.000014389 0.000111367 0.000142654 0.000000667 0.000062687 0.000135349 0.000000628 -0.000146239 0.000359753 -0.000112525 -0.000013150 -0.000080962 0.000061584 -0.000013384 -0.000079918 -0.000060899 -0.000108660 0.000166410 -0.000002286 0.000102584 0.000135388 -0.000001612 0.000022592 -0.000107815 -0.000000406 -0.000039147 -0.000088313 -0.000000774 0.000018322 -0.000079023 0.000000143 0.000040879 -0.000124222 -0.000000447 0.000068746 -0.000053392 0.000006306 0.000201435 -0.000119213 0.000037452 244.1613999999999 AuxInfo=1/0/N:17,18,13,14,6,11,12,19,7,8,15,16,9,10,4,5,3,1,2/E:(18,19)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:29O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s8s9;s7;s8;s9;s10;s4s11;s5s12;s13s15;s14s16;s3s4;s6;s6;s11;s12;s13;s14;s17;s18;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000227158 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:17,18,13,14,6,11,12,19,7,8,15,16,9,10,4,5,3,1,2/E:(18,19)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:29O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s8s9;s7;s8;s9;s10;s4s11;s5s12;s13s15;s14s16;s3s4;s6;s6;s11;s12;s13;s14;s17;s18;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3938.inp" -scrdir="/scratch/" chk=000227158-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 000227158 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000645 0.000133 0.003181 0.000932 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.369745e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1258.8781230984 210 496 210 66 66 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 0 244.1613999999999 AuxInfo=1/0/N:17,18,13,14,6,11,12,19,7,8,15,16,9,10,4,5,3,1,2/E:(18,19)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:29O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s8s9;s7;s8;s9;s10;s4s11;s5s12;s13s15;s14s16;s3s4;s6;s6;s11;s12;s13;s14;s17;s18;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282632 0.000000 11.323777 10.437821 0.000000 10.678269 10.270100 2.365851 0.000000 1.294250 1.294704 10.270267 9.813647 0.000000 6.241109 5.297114 5.161706 5.120918 5.127120 0.000000 7.089765 6.524321 4.299256 3.747136 6.127390 1.522908 0.000000 4.789515 4.165137 6.536488 6.114166 3.758715 1.522358 2.382354 0.000000 6.471694 6.376016 5.385392 4.242672 5.711666 2.417115 1.429037 2.354380 0.000000 5.004435 5.013028 6.630181 5.690730 4.266176 2.420028 2.355117 1.433275 1.467724 0.000000 8.491576 7.860568 2.942432 2.493727 7.517627 2.634689 1.401889 3.761560 2.471507 3.691195 0.000000 3.654132 2.767344 7.797352 7.504815 2.489673 2.641473 3.761902 1.399174 3.683037 2.462157 5.116469 0.000000 7.458494 7.637194 5.440397 3.734072 6.852863 3.755260 2.462216 3.743598 1.413818 2.624331 2.871564 5.021419 0.000000 4.179142 4.813477 7.970512 6.822702 3.779383 3.762824 3.744120 2.474247 2.622827 1.415404 5.029714 2.868670 3.326271 0.000000 9.258125 8.909448 3.029499 1.423282 8.410543 3.887564 2.422993 4.744539 2.821069 4.267527 1.424164 6.142334 2.463536 5.413964 0.000000 2.380624 2.378855 8.943235 8.367693 1.477402 3.879565 4.723833 2.409482 4.236352 2.788812 6.123952 1.417666 5.382698 2.435588 6.957248 0.000000 8.797252 8.804433 4.429694 2.432132 8.115733 4.315629 2.808536 4.730957 2.428604 3.849561 2.475716 6.096004 1.406053 4.709977 1.426598 6.638352 0.000000 2.772085 3.652781 9.039394 8.095831 2.489827 4.335887 4.741427 2.831093 3.853376 2.434647 6.111406 2.486794 4.712647 1.407430 6.674423 1.416373 6.078146 0.000000 11.538098 10.888625 1.259770 1.392322 10.576072 5.603299 4.454242 6.819250 5.263108 6.643725 3.058459 8.163391 4.989991 7.885191 2.539220 9.177612 3.772029 9.077980 0.000000 6.592343 5.439812 5.168104 5.424216 5.428020 1.107321 2.191703 2.192188 3.182225 3.185610 3.000806 3.013001 4.449100 4.458244 4.312999 4.313039 4.890046 4.913639 5.743935 0.000000 6.592325 5.439710 5.167845 5.424187 5.428028 1.107321 2.191687 2.192178 3.182226 3.185615 3.000777 3.012972 4.449099 4.458252 4.312971 4.313034 4.890029 4.913652 5.743888 1.771892 0.000000 9.115898 8.237114 2.217619 2.733171 8.052940 2.948109 2.190902 4.326420 3.473131 4.544813 1.091600 5.580227 3.962910 5.933587 2.179484 6.735550 3.459058 6.905116 2.759974 3.063773 3.063750 0.000000 3.968190 2.414249 8.054933 8.066613 2.681879 2.973548 4.345859 2.196361 4.550286 3.472669 5.598260 1.093157 5.937454 3.960953 6.768751 2.172702 6.903508 3.462108 8.571772 3.096408 3.096379 5.872497 0.000000 7.338174 7.843153 6.471666 4.601858 6.914580 4.607840 3.463194 4.287365 2.191204 2.952601 3.966450 5.412571 1.094924 3.169954 3.453392 5.493766 2.170320 4.569299 5.925333 5.320987 5.320996 5.057711 6.419419 0.000000 4.834333 5.781513 8.301544 6.867583 4.658986 4.608708 4.278894 3.471419 2.944267 2.189565 5.413372 3.963395 3.163103 1.094725 5.517404 3.430280 4.561858 2.171344 8.050911 5.323295 5.323312 6.411165 5.055602 2.654107 0.000000 9.617600 9.778377 4.919854 2.634278 9.021760 5.412080 3.905829 5.767068 3.425617 4.776159 3.463755 7.108505 2.170479 5.458405 2.185967 7.549616 1.097399 6.858931 4.023326 5.971439 5.971425 4.355673 7.953981 2.495685 5.120875 0.000000 2.411584 3.960665 10.070781 9.012931 2.674265 5.428659 5.783111 3.922958 4.793694 3.441140 7.132292 3.458639 5.483295 2.191975 7.601037 2.166227 6.881095 1.092873 10.052805 5.988944 5.988968 7.961096 4.334705 5.156271 2.531910 7.567807 0.000000 11.214445 10.976353 3.226006 1.023928 10.429983 5.955590 4.505962 6.812373 4.744103 6.211779 3.380757 8.211524 3.946518 7.212057 2.083061 8.962939 2.542854 8.548846 2.052703 6.307747 6.307719 3.741146 8.851788 4.628872 7.104591 2.294131 9.397343 0.000000 12.591909 11.991011 2.083122 2.073424 11.654161 6.711870 5.526813 7.902544 6.240702 7.655958 4.142654 9.257432 5.807488 8.849742 3.439381 10.242410 4.487468 10.083765 1.113546 6.846290 6.846113 3.869948 9.682285 6.655919 8.935674 4.494093 11.032579 2.238113 0.000000 C14H10N2O3 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 0 244.1613999999999 AuxInfo=1/0/N:17,18,13,14,6,11,12,19,7,8,15,16,9,10,4,5,3,1,2/E:(18,19)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:29O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2;;s6;s6;s7;s8s9;s7;s8;s9;s10;s4s11;s5s12;s13s15;s14s16;s3s4;s6;s6;s11;s12;s13;s14;s17;s18;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3068290 0.1500003 0.1346692 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= 9045 NPrTT= 47400 LenC2= 7691 LenP2D= 25611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.58D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 201 201 201 201 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -873.089838257849 -873.088461266503 0.001376991346 -870.664031751497 2.424429515006 -873.238410862658 -2.574379111161 -873.438157292037 -0.199746429379 -873.466437607472 -0.028280315435 -873.488619934343 -0.022182326871 -873.515045069729 -0.026425135386 -873.516910419594 -0.001865349865 -873.517048890489 -0.000138470895 -873.517066005336 -0.000017114847 -873.517070333299 -0.000004327963 -873.517076520538 -0.000006187239 -873.517084049719 -0.000007529181 -873.517084723864 -0.000000674145 -873.517117730605 -0.000033006741 -873.517117983632 -0.000000253027 -873.517117851047 0.000000132585 -873.517117961654 -0.000000110607 -873.517118051936 -0.000000090282 -873.517118053461 -0.000000001525 -873.517118053604 -0.000000000143 -873.517118053672 -0.000000000068 -873.517118053645 0.000000000027 -873.517118054 24 8.694783634300e+02 -4.555363687185e+03 1.553490082603e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 402653184 MDV= 157066323 LenX= 157066323 LenY= 157021782 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= 22155 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138748. 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= 22155 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= 1.06D-14 1.11D-09 XBig12= 1.77D+03 3.61D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.06D-14 1.11D-09 XBig12= 5.36D+02 5.20D+00. 87 vectors produced by pass 2 Test12= 1.06D-14 1.11D-09 XBig12= 1.55D+00 1.36D-01. 87 vectors produced by pass 3 Test12= 1.06D-14 1.11D-09 XBig12= 1.75D-03 5.67D-03. 78 vectors produced by pass 4 Test12= 1.06D-14 1.11D-09 XBig12= 4.64D-07 6.43D-05. 23 vectors produced by pass 5 Test12= 1.06D-14 1.11D-09 XBig12= 7.47D-11 1.39D-06. 2 vectors produced by pass 6 Test12= 1.06D-14 1.11D-09 XBig12= 7.43D-15 7.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 451 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.033 -2.335 185.096 -0.003 -0.001 69.536 796.426 -2.105 488.513 -0.010 0.003 106.915 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1791S Mon Jan 8 05:34:04 2018 -18.79200 -18.79198 -18.76585 -14.20315 -14.07155 -10.02333 -9.98198 -9.97253 -9.94310 -9.94098 -9.93820 -9.93684 -9.93597 -9.93591 -9.93485 -9.93427 -9.93398 -9.92976 -9.92317 -1.10009 -0.97455 -0.94450 -0.89105 -0.83661 -0.80215 -0.76381 -0.73032 -0.70517 -0.70202 -0.65371 -0.65079 -0.60207 -0.57840 -0.57267 -0.53936 -0.52936 -0.50937 -0.49362 -0.47519 -0.46085 -0.46080 -0.45740 -0.43192 -0.42287 -0.41877 -0.41348 -0.40776 -0.40074 -0.39789 -0.38696 -0.37816 -0.36279 -0.35114 -0.34911 -0.34333 -0.32344 -0.31983 -0.30228 -0.26251 -0.26052 -0.25287 -0.25007 -0.24510 -0.23076 -0.22882 -0.21055 -0.13351 -0.08288 -0.06997 -0.05373 -0.04687 -0.00592 0.02654 0.05640 0.05943 0.06852 0.08637 0.09066 0.10072 0.10889 0.11370 0.11619 0.12171 0.13990 0.14889 0.15721 0.16028 0.17633 0.18066 0.18318 0.19863 0.20155 0.20657 0.21931 0.22492 0.23192 0.23418 0.24698 0.25330 0.26028 0.26818 0.27085 0.27928 0.28152 0.28817 0.29997 0.30438 0.30629 0.31770 0.32062 0.32564 0.33850 0.34311 0.35587 0.35797 0.36802 0.36954 0.37171 0.37898 0.37918 0.38774 0.39591 0.40317 0.41620 0.42481 0.42684 0.43587 0.43862 0.45433 0.47495 0.48346 0.49697 0.50547 0.50883 0.51185 0.51721 0.54177 0.54656 0.56720 0.56974 0.57880 0.58417 0.59307 0.59758 0.62935 0.63314 0.65013 0.68296 0.68829 0.70034 0.70838 0.71688 0.71780 0.73385 0.74459 0.75812 0.78979 0.81052 0.81695 0.83577 0.86805 0.88101 0.90317 0.91104 0.91982 0.93620 0.94543 0.95591 0.98663 1.00300 1.03548 1.06690 1.08214 1.08324 1.10943 1.12405 1.14047 1.17402 1.18769 1.20022 1.22634 1.29105 1.35048 1.36748 1.39031 1.41201 1.44300 1.46289 1.55444 1.63209 1.75988 22.23955 22.38778 22.42775 22.51152 22.55731 22.57163 22.60362 22.62083 22.65703 22.70325 22.71369 22.73353 22.76870 22.79820 31.35434 31.45560 41.45640 41.49024 41.56547 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.216414 -0.215863 -0.245730 -0.411926 0.015317 -0.690831 0.314001 0.314749 0.197956 0.199834 -0.565780 -0.579598 -0.376985 -0.366987 0.507239 0.408369 -0.460178 -0.388053 -0.067795 0.258961 0.258961 0.321920 0.299125 0.245291 0.248050 0.224096 0.286432 0.308594 0.177243 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N C C C C C C C C C C C C C C -0.216414 -0.215863 -0.245730 -0.103332 0.015317 -0.172908 0.314001 0.314749 0.197956 0.199834 -0.243860 -0.280472 -0.131694 -0.118937 0.507239 0.408369 -0.236082 -0.101621 0.109449 0.00000 -2.91906267e+00 1.84095481e+00 3.92927337e-04 3.99033070e+02 -2.33469456e+00 1.85096209e+02 -2.57838761e-03 -1.40159806e-03 6.95363854e+01 -5.0026 -0.0010 -0.0006 -0.0002 5.8800 7.0696 38.7095 56.3965 68.1245 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 38.7090 56.3866 68.1224 99.3427 112.7542 161.5778 167.4417 206.0046 223.8339 243.2493 297.3251 314.6655 345.8233 394.3278 425.4667 438.7510 445.5552 474.9019 514.9048 540.6653 559.4792 580.0073 593.7391 653.1086 661.8551 681.8662 700.9759 719.3146 736.9916 763.9283 770.5397 815.8341 826.3791 853.8708 893.9180 894.5259 929.9047 937.6384 949.0721 951.2945 982.9388 989.3878 994.2496 1068.2988 1093.2012 1117.6599 1138.2973 1138.5626 1169.6197 1184.6542 1200.8892 1209.8435 1235.3790 1266.9061 1286.5347 1311.7632 1354.3407 1362.9583 1387.4775 1402.4221 1425.6332 1440.9617 1449.4698 1463.4941 1493.6970 1508.5358 1588.8760 1593.2875 1619.9197 1628.0607 1638.0314 2943.0698 2990.5972 3034.8783 3119.0159 3147.4466 3151.8439 3173.6634 3183.3480 3185.3424 3514.8400 7.5514 8.7205 7.4805 8.5937 4.7074 4.0169 9.4324 3.8944 8.2587 2.2387 9.9831 4.0979 6.3203 3.8674 2.7112 7.5277 3.1042 5.9590 3.5753 4.9407 5.8394 6.4589 3.0679 1.1780 7.6115 4.7216 6.0782 3.6518 7.0599 7.2190 3.4301 5.9957 1.5132 1.5677 4.6806 1.6484 3.7046 1.4460 1.5178 1.3986 1.7788 1.3933 7.2063 1.9582 2.3247 1.9653 1.5995 1.1529 1.7250 2.6885 2.5347 2.5021 2.0943 1.6617 1.4113 2.8742 7.7725 2.4397 1.6160 4.8281 1.2200 3.5577 3.5517 4.0012 3.8482 2.2676 8.0437 6.2554 6.9830 6.2120 5.4499 1.0867 1.0615 1.0990 1.0886 1.0908 1.0957 1.0928 1.0938 1.0950 1.0770 0.0067 0.0163 0.0205 0.0500 0.0353 0.0618 0.1558 0.0974 0.2438 0.0780 0.5200 0.2391 0.4453 0.3543 0.2892 0.8538 0.3631 0.7918 0.5585 0.8509 1.0769 1.2802 0.6372 0.2960 1.9645 1.2934 1.7597 1.1132 2.2593 2.4822 1.1999 2.3512 0.6088 0.6734 2.2037 0.7771 1.8874 0.7490 0.8055 0.7457 1.0126 0.8036 4.1971 1.3167 1.6369 1.4464 1.2211 0.8806 1.3904 2.2230 2.1537 2.1578 1.8832 1.5714 1.3763 2.9140 8.3997 2.6703 1.8329 5.5948 1.4609 4.3523 4.3965 5.0492 5.0586 3.0404 11.9643 9.3561 10.7965 9.7011 8.6156 5.5460 5.5935 5.9639 6.2398 6.3668 6.4130 6.4851 6.5308 6.5458 7.8390 1.0758 1.8005 2.1983 1.6190 14.2745 3.4700 10.0184 4.3541 0.9376 7.7541 5.8502 12.3171 1.0692 4.3468 9.5110 1.2301 0.0758 0.7152 0.2299 0.4808 0.6848 1.8938 5.0809 67.0159 1.1216 4.5785 7.5885 21.0846 19.4749 2.5143 1.7505 7.6291 80.5643 16.4893 11.9034 14.4738 1.0348 0.0153 0.5728 1.5650 40.0445 0.3862 1.5769 38.2518 28.5882 45.3806 12.6857 0.0163 12.0058 13.0881 421.2860 347.0400 79.1528 42.8151 5.2053 83.2363 71.1214 37.0086 95.5069 23.8916 14.6659 14.1858 70.6091 146.3902 144.8773 180.7610 10.8431 121.3239 180.1055 97.1759 160.9083 154.0614 4.9145 3.5408 20.7139 3.0672 18.0074 1.3851 4.6962 1.5974 19.4676 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.34 0.00 0.00 0.03 0.00 0.00 0.26 0.00 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