Gaussian 09 GINC-KIMIK2075 CBGUSER 000254408 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.09189999999995 0 1 AuxInfo=1/0/N:11,10,12,14,13,7,9,8,4,5,6,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2,12.1,13.1,14.1/rA:20O1O1O1N2N2NNNNC3C3C3C3C3HHHHHH/rB:;;;;s2s3;;;;s6;s4s10;s5s7s10;s4s5s8;s1s9s11;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23713.inp" -scrdir="/scratch/" chk=000254408.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254408 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 14 6 6 11 13 12 13 10 12 15 16 13 17 18 14 19 20 11 12 14 1.2113 1.2227 1.2305 1.3269 1.4168 1.3858 1.3724 1.4329 1.3607 1.0124 1.025 1.3657 1.0101 1.0119 1.3912 1.0094 1.0143 1.4308 1.4452 1.5378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 2 2 3 12 12 15 13 13 17 14 14 19 6 6 11 4 4 10 5 5 7 4 4 5 1 1 9 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 13 3 10 10 15 16 16 17 18 18 19 20 20 11 12 12 10 14 14 7 10 10 5 8 8 9 11 11 117.0293 117.3074 123.1531 118.4991 118.3237 120.5551 121.0663 118.3671 120.6104 120.3087 118.6579 120.6003 117.3688 114.2704 121.4444 122.1535 116.402 123.4227 114.3692 122.1295 115.5348 121.0025 123.4598 124.558 116.5557 118.8863 123.6368 121.0724 115.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 13 13 12 12 2 2 3 3 15 15 16 16 17 17 18 18 19 19 20 20 6 6 12 12 6 6 11 11 4 4 10 10 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 12 12 13 13 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 14 14 14 14 10 14 5 8 7 10 4 8 11 12 11 12 5 10 5 10 4 5 4 5 1 11 1 11 4 14 4 14 5 7 5 7 1 9 1 9 -2.268 174.5652 -2.1336 177.8687 -179.1903 1.4097 2.4945 -177.5079 9.6062 -170.2894 -172.1214 7.983 0.1639 179.5474 178.9095 -1.7069 176.4161 -3.5817 3.9798 -176.018 -160.4291 24.8204 -12.8764 172.3731 -174.1084 9.2983 5.793 -170.8004 174.6314 -4.7196 -5.2691 175.3798 -78.8923 96.0053 97.9865 -87.1159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 120 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 20 20 20 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= 4656 NPrTT= 24622 LenC2= 4319 LenP2D= 15073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.58D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.01155 0.01374 0.01518 0.01627 0.01779 0.01846 0.01914 0.01967 0.02100 0.02139 0.02196 0.02265 0.02779 0.04403 0.04562 0.09089 0.14475 0.15701 0.15873 0.15905 0.16002 0.16031 0.21732 0.22150 0.23826 0.24885 0.24906 0.24962 0.25040 0.25174 0.25515 0.27890 0.29818 0.35314 0.38049 0.41749 0.43361 0.44952 0.45164 0.45528 0.45683 0.45747 0.46008 0.46294 0.48663 0.49517 0.51613 0.52961 0.55953 0.63397 0.78694 0.90572 0.98507 RFO step: Lambda=-4.71615152D-08. 1 2 3 0.00133140 0.00000135 0.00000000 0.00000157 0.00000119 0.00000119 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.38635 2.43931 2.48274 2.55937 2.62760 2.59229 2.57002 2.73100 2.56829 1.92561 1.94080 2.58438 1.92211 1.92231 2.59522 1.92438 1.92673 2.69332 2.74118 2.89063 2.02569 2.04780 2.13501 2.07656 2.07117 2.06220 2.05792 2.16245 2.08578 2.07528 2.12045 2.11643 2.07413 2.09114 2.10479 2.12906 2.04774 2.13270 2.00081 2.14060 2.04107 2.09713 2.14486 2.20756 2.01830 2.05718 2.17524 2.09891 2.00580 -0.03545 2.96520 -0.06939 3.09165 3.13728 0.01188 0.08042 -3.08101 0.26645 -2.81283 -2.90649 0.29741 -0.01688 3.10804 3.08840 -0.06987 3.12379 -0.00012 0.04339 -3.08051 3.03917 -0.01590 -0.04366 -3.09873 -2.96520 0.32862 0.11691 -2.87245 2.97736 -0.14705 -0.10387 3.05491 -2.00658 1.05260 0.99336 -2.23064 0.00000 -0.00001 -0.00004 0.00003 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00006 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00004 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00004 0.00000 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00006 0.00002 -0.00004 0.00001 0.00001 0.00005 -0.00006 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00006 -0.00003 0.00005 -0.00005 0.00003 0.00001 -0.00001 0.00006 -0.00011 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00012 -0.00014 0.00021 -0.00026 -0.00035 -0.00014 0.00011 0.00006 0.00021 0.00000 0.00099 0.00134 0.00076 0.00111 -0.00015 -0.00010 -0.00036 -0.00031 -0.00006 0.00012 0.00001 0.00019 -0.00109 -0.00094 0.00009 0.00024 0.00037 0.00086 0.00003 0.00053 -0.00052 -0.00057 -0.00017 -0.00022 -0.00210 -0.00225 -0.00257 -0.00272 -0.00002 0.00001 -0.00007 0.00008 -0.00009 -0.00007 0.00006 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00006 0.00001 0.00002 -0.00005 0.00011 0.00000 0.00006 -0.00004 -0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00008 -0.00003 -0.00007 -0.00004 0.00006 0.00010 -0.00003 -0.00006 0.00000 -0.00026 0.00021 0.00000 0.00009 -0.00009 -0.00002 0.00008 -0.00007 0.00001 0.00014 -0.00013 0.00025 -0.00017 -0.00005 0.00027 0.00015 -0.00009 -0.00003 -0.00036 -0.00040 -0.00066 -0.00021 -0.00047 0.00010 0.00035 -0.00019 0.00005 0.00017 0.00046 -0.00038 -0.00009 -0.00058 -0.00082 0.00028 0.00005 -0.00062 -0.00013 -0.00037 0.00012 0.00054 0.00029 0.00028 0.00003 0.00065 0.00087 0.00020 0.00042 -0.00002 -0.00001 -0.00005 0.00012 -0.00010 -0.00003 0.00004 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00006 0.00003 0.00002 -0.00011 0.00013 -0.00004 0.00007 -0.00003 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00009 -0.00003 -0.00014 -0.00008 0.00011 0.00005 0.00000 -0.00005 -0.00001 -0.00020 0.00010 0.00000 0.00007 -0.00006 -0.00004 0.00010 -0.00006 0.00001 0.00026 -0.00027 0.00046 -0.00043 -0.00039 0.00013 0.00026 -0.00002 0.00017 -0.00036 0.00059 0.00069 0.00055 0.00064 -0.00005 0.00024 -0.00055 -0.00026 0.00011 0.00059 -0.00037 0.00010 -0.00168 -0.00176 0.00037 0.00028 -0.00026 0.00074 -0.00035 0.00065 0.00002 -0.00028 0.00010 -0.00019 -0.00146 -0.00138 -0.00237 -0.00230 2.38634 2.43929 2.48268 2.55949 2.62750 2.59226 2.57007 2.73101 2.56831 1.92561 1.94081 2.58437 1.92212 1.92231 2.59528 1.92441 1.92675 2.69321 2.74132 2.89059 2.02576 2.04777 2.13503 2.07653 2.07118 2.06218 2.05791 2.16245 2.08575 2.07537 2.12043 2.11629 2.07405 2.09125 2.10484 2.12906 2.04769 2.13269 2.00060 2.14070 2.04107 2.09720 2.14480 2.20752 2.01839 2.05711 2.17525 2.09917 2.00554 -0.03499 2.96477 -0.06978 3.09178 3.13754 0.01186 0.08059 -3.08136 0.26704 -2.81215 -2.90594 0.29805 -0.01693 3.10828 3.08785 -0.07013 3.12390 0.00047 0.04302 -3.08041 3.03750 -0.01766 -0.04329 -3.09844 -2.96546 0.32936 0.11657 -2.87180 2.97737 -0.14733 -0.10376 3.05472 -2.00803 1.05122 0.99100 -2.23294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000016 0.005221 0.001331 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.079916e-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 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 14 6 6 11 13 12 13 10 12 15 16 13 17 18 14 19 20 11 12 14 1.2628 1.2908 1.3138 1.3544 1.3905 1.3718 1.36 1.4452 1.3591 1.019 1.027 1.3676 1.0171 1.0172 1.3733 1.0183 1.0196 1.4252 1.4506 1.5297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 12 2 2 3 12 12 15 13 13 17 14 14 19 6 6 11 4 4 10 5 5 7 4 4 5 1 1 9 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 13 3 10 10 15 16 16 17 18 18 19 20 20 11 12 12 10 14 14 7 10 10 5 8 8 9 11 11 116.0636 117.3304 122.327 118.978 118.6694 118.1552 117.9101 123.8992 119.5064 118.9047 121.493 121.2624 118.8388 119.8134 120.5956 121.9861 117.3269 122.1946 114.6377 122.6472 116.9449 120.1567 122.8914 126.4838 115.6398 117.8675 124.6319 120.2587 114.9241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 13 13 12 12 2 2 3 3 15 15 16 16 17 17 18 18 19 19 20 20 6 6 12 12 6 6 11 11 4 4 10 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 13 13 12 12 13 13 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 14 14 14 10 14 5 8 7 10 4 8 11 12 11 12 5 10 5 10 4 5 4 5 1 11 1 11 4 14 4 14 5 7 5 7 1 9 1 -2.0312 169.8937 -3.9755 177.1386 179.7531 0.6806 4.6076 -176.5287 15.2664 -161.1636 -166.5298 17.0402 -0.9672 178.0777 176.9521 -4.0031 178.98 -0.0067 2.4863 -176.5004 174.1317 -0.9108 -2.5014 -177.5439 -169.8933 18.8287 6.6985 -164.5794 170.59 -8.4253 -5.9512 175.0336 -114.9684 60.3096 56.9156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.09189999999995 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13246 0.85922 0.97591 0.83657 1.17772 1.09992 1.12901 0.37522 0.34784 0.24872 1.13258 0.85895 0.97860 0.92056 1.07734 1.22170 1.05849 0.26680 0.32686 0.35526 1.13255 0.85901 0.97267 0.91984 1.35761 0.91736 1.09158 0.44245 0.16724 0.38499 1.15973 0.83032 0.88576 0.75090 0.90306 1.13797 0.89614 -0.10361 0.29125 0.29609 1.15968 0.83044 0.87876 0.73394 1.04787 0.96087 0.93969 0.21025 0.01841 0.32444 1.15945 0.83056 0.89705 0.55709 1.01731 0.98051 0.99966 0.15232 0.05369 0.28303 1.15908 0.83126 0.82506 0.74713 1.03227 0.96271 1.15672 0.22666 0.17469 0.50069 1.15906 0.83134 0.82615 0.72198 0.97393 1.00402 1.18160 0.17412 0.18116 0.51113 1.15918 0.83123 0.83413 0.71830 1.05718 1.09922 0.97763 0.33383 0.38392 0.17469 1.17412 0.81409 0.74493 0.35818 0.80427 0.90226 0.94342 -0.00456 -0.04229 0.25505 1.17441 0.81390 0.77378 0.39023 0.91328 0.91585 0.73928 -0.04265 0.07947 0.21940 1.17445 0.81407 0.77913 0.24752 0.90403 0.86734 0.76289 0.09858 -0.01884 0.17450 1.17448 0.81431 0.78608 0.25272 0.86677 0.87525 0.76769 0.08590 0.21150 0.18211 1.17449 0.81394 0.79355 0.22854 0.83919 0.80345 0.85992 0.14774 0.14996 0.02727 0.49030 0.17674 0.47009 0.15222 0.49064 0.17025 0.48791 0.16447 0.49795 0.18537 0.49363 0.17778 5.4378 -1.2535 -2.5765 6.1465 -69.0114 -76.2593 -80.3026 -1.4015 7.3514 -7.2451 6.1797 -1.0681 -5.1115 -1.4015 7.3514 -7.2451 83.4070 -48.6499 2.9587 36.9833 47.1874 -2.7031 -9.0150 -5.8529 -2.9025 19.2357 -1309.8767 -1212.0981 -178.4801 78.2881 -10.3867 -30.8828 -38.0084 -36.7011 -18.2155 -405.8961 -309.0455 -275.3292 -43.8036 21.1194 8.1027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.09189999999995 AuxInfo=1/0/N:11,10,12,14,13,7,9,8,4,5,6,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2,12.1,13.1,14.1/rA:20O1O1O1N2N2NNNNC3C3C3C3C3HHHHHH/rB:;;;;s2s3;;;;s6;s4s10;s5s7s10;s4s5s8;s1s9s11;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.946009 0.000000 4.342017 2.281685 0.000000 3.360809 4.139717 4.805204 0.000000 4.979456 4.771187 4.235958 2.455968 0.000000 3.265527 1.290826 1.313808 3.738530 3.770748 0.000000 5.407627 4.225948 2.654005 4.177782 2.327767 2.960468 0.000000 5.602690 6.198694 6.302963 2.334392 2.336381 5.523144 4.663484 0.000000 2.334922 3.406143 5.296278 2.948344 5.120576 3.988194 6.058936 5.142736 0.000000 3.132765 2.358464 2.374125 2.433620 2.446475 1.445185 2.468287 4.091012 3.619707 0.000000 2.425131 2.815093 3.664637 1.354359 2.798033 2.493309 3.723822 3.555150 2.448763 1.425242 0.000000 4.405465 3.671285 2.866740 2.819938 1.371783 2.532518 1.359080 3.577719 4.851547 1.450572 2.456347 0.000000 4.520440 4.883647 4.957555 1.390464 1.359998 4.161855 3.560586 1.367595 4.299974 2.725335 2.328627 2.333340 0.000000 1.262805 2.712634 4.274306 2.429287 4.308359 3.014899 5.034745 4.759353 1.373329 2.592946 1.529656 3.876186 3.699770 0.000000 6.302122 5.231835 3.614528 4.721074 2.482857 3.975082 1.018989 4.713149 6.887908 3.373816 4.503375 2.047532 3.836019 5.896590 0.000000 5.383379 3.850652 1.884935 4.768487 3.254872 2.600961 1.027029 5.572918 6.219991 2.646849 4.046225 2.051490 4.379284 5.154341 1.805685 0.000000 6.486986 6.904246 6.730174 3.267409 2.524249 6.105757 4.748453 1.017135 6.123404 4.689154 4.386573 3.886712 2.067631 5.684046 4.577036 5.733422 0.000000 5.649947 6.577966 6.972866 2.488009 3.255883 6.064117 5.566402 1.017243 4.964479 4.656765 3.833543 4.390463 2.061544 4.783603 5.690014 6.427970 1.774927 0.000000 3.240125 3.827527 5.610500 2.783295 4.941226 4.305008 6.083079 4.735106 1.018338 3.775866 2.598385 4.841107 4.033725 2.091552 6.836162 6.350288 5.700342 4.512936 0.000000 2.587235 3.932105 5.977057 3.895297 6.108220 4.700361 6.973746 6.059514 1.019580 4.510078 3.390638 5.799879 5.270001 2.067936 7.832891 7.063034 7.056603 5.794813 1.763227 0.000000 0.8377723 0.7131316 0.4138427 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 24622 LenC2= 4314 LenP2D= 15048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.56D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -746.976628920555 -747.001239409290 -0.024610488735 -746.776539328363 0.224700080927 -746.722251565117 0.054287763246 -747.348032989568 -0.625781424451 -747.318435987693 0.029597001875 -747.332760737265 -0.014324749572 -747.359909610914 -0.027148873649 -747.363023668352 -0.003114057438 -747.363200418042 -0.000176749690 -747.363213823118 -0.000013405076 -747.363215232434 -0.000001409316 -747.363206918760 0.000008313674 -747.363205987882 0.000000930878 -747.363207195187 -0.000001207306 -747.363207186549 0.000000008638 -747.363207208925 -0.000000022376 -747.363207210920 -0.000000001995 -747.363207211045 -0.000000000125 -747.363207211090 -0.000000000045 -747.363207211078 0.000000000012 -747.363207211 21 7.449178741103e+02 -3.565421726026e+03 1.165656041784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.13940827e+00 -4.93148653e-01 -1.01369259e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 -0.019167415 0.024917431 0.064834097 -0.077814800 0.053512503 -0.020372049 -0.005277960 -0.098847727 0.009613208 0.034166535 0.005178697 0.003606723 -0.003888865 0.007574087 0.000274764 0.062243975 0.030612935 0.009655171 -0.005976303 -0.009545269 -0.000187196 -0.004239319 -0.000709022 0.001443528 0.002978176 0.001397200 0.005544267 0.021884438 0.009280530 0.005457504 -0.017078439 -0.009564835 -0.007477284 0.009957413 0.000398847 0.000192515 -0.020375908 -0.006056597 -0.001135212 0.014077009 -0.019017072 -0.066810366 0.009301580 0.003765073 0.000210729 -0.001730885 0.007528644 -0.000271134 0.004001775 -0.006969030 -0.000423074 -0.004627364 0.005594313 -0.000622635 0.006055129 -0.005822334 -0.006914612 -0.004488772 0.006771626 0.003381058 0.098847727 0.025124370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -747.386940317452 -747.386975993164 -0.000035675712 -747.386968521912 0.000007471253 -747.386976175027 -0.000007653116 -747.386976526059 -0.000000351032 -747.386976574662 -0.000000048604 -747.386976580499 -0.000000005837 -747.386976580917 -0.000000000417 -747.386976580915 0.000000000002 -747.386976580937 -0.000000000023 -747.386976581 10 7.442763357582e+02 -3.550745029633e+03 1.158885596286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 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 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 -18.794289 -18.793573 -18.744448 -14.208781 -14.048032 -14.041079 -14.030914 -14.026913 -14.022023 -10.037168 -10.028196 -10.020957 -9.991866 -9.979758 -1.101484 -0.961687 -0.952921 -0.943710 -0.893908 -0.860567 -0.837984 -0.822208 -0.771904 -0.671079 -0.639383 -0.595353 -0.569922 -0.549264 -0.528308 -0.510540 -0.490758 -0.482442 -0.471363 -0.461220 -0.451280 -0.439962 -0.423408 -0.413352 -0.362980 -0.356350 -0.354637 -0.313072 -0.295705 -0.262906 -0.253612 -0.246681 -0.243083 -0.235128 -0.232040 -0.227056 -0.210158 -0.132440 -0.082725 -0.051623 -0.021761 0.040158 0.054541 0.056986 0.065980 0.076127 0.089605 0.102023 0.118697 0.142704 0.143031 0.166645 0.171728 0.203534 0.208333 0.216648 0.224622 0.236976 0.245773 0.260735 0.281323 0.291419 0.308761 0.319365 0.327449 0.339632 0.349251 0.361780 0.364040 0.380030 0.387703 0.406419 0.412326 0.420369 0.443170 0.448503 0.469215 0.490069 0.499449 0.503844 0.514786 0.521278 0.530989 0.545989 0.568869 0.581351 0.599849 0.616820 0.625742 0.661334 0.671174 0.684331 0.698475 0.721771 0.742332 0.763142 0.784117 0.794860 0.814467 0.819919 0.836531 0.850012 0.867157 0.902064 0.911023 0.925597 0.936177 0.972964 1.000733 1.021521 1.067365 1.078049 1.093886 1.147015 1.174852 1.270402 1.331452 1.360434 1.375046 1.448714 1.480670 1.582470 1.696717 1.745332 22.293897 22.418032 22.514371 22.562684 22.666861 31.345920 31.421852 31.431522 31.450706 31.519747 31.526771 41.459344 41.545670 41.562108 29.116651 29.117205 29.117333 22.047191 22.045606 22.044724 22.045760 22.045360 22.045472 15.957860 15.956871 15.957141 15.954038 15.952970 2.469454 2.219898 2.162443 2.721948 1.977075 2.002924 2.108896 2.104522 2.023942 2.004660 1.795851 1.971063 1.735650 1.485457 1.621938 1.512890 1.940803 1.822938 1.721797 1.855206 1.891224 1.901903 1.811336 1.729504 1.675952 2.188197 1.442811 1.545076 1.984953 2.392532 2.363563 2.108509 1.818101 2.172210 2.032759 2.097307 2.318696 2.477388 2.034366 2.066626 2.254396 1.948885 2.055294 1.532183 1.692473 2.662872 1.417935 1.425722 1.891578 2.017334 2.703966 2.502182 2.195256 1.251795 2.084280 1.549802 1.391958 1.718039 1.294736 1.984664 1.931174 2.029382 2.057031 1.652453 2.401475 2.178765 2.091115 1.957137 2.520054 1.963796 1.645848 2.271946 1.980935 2.224868 2.829994 2.296004 2.492036 2.386656 3.129998 2.378511 3.004435 2.095296 3.461422 2.202642 2.064848 2.400666 2.390751 2.469223 2.140301 2.337878 2.277758 2.357825 2.263257 2.342645 2.329482 2.721828 2.476572 2.740156 2.662225 2.641806 2.510456 2.630526 2.816435 3.025749 3.062049 2.651440 3.006180 2.704931 2.824788 2.801940 2.843652 2.667847 3.084340 2.569380 2.517191 3.587367 3.618074 3.974013 3.577403 3.967121 3.959059 4.875442 5.181875 5.345879 57.413648 57.401324 57.399636 57.396943 57.392247 80.066742 80.071561 80.073976 80.071746 80.072905 80.070457 105.851599 105.842763 105.840330 7.442763357582D+02 PT1717.700S 2018-02-14T09:02:42.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N N N N N C C C C C H H H H H H -0.182579 -0.197132 -0.245296 -0.047597 -0.104349 0.069340 -0.616287 -0.564497 -0.569309 0.050536 0.023053 0.196327 -0.016821 0.161962 0.332952 0.377690 0.339112 0.347623 0.316681 0.328590 0.00000 -14.04108 -14.03091 -14.02691 -14.02202 -10.03717 -10.02820 -10.02096 -9.99187 -9.97976 -1.10148 -0.96169 -0.95292 -0.94371 -0.89391 -0.86057 -0.83798 -0.82221 -0.77190 -0.67108 -0.63938 -0.59535 -0.56992 -0.54926 -0.52831 -0.51054 -0.49076 -0.48244 -0.47136 -0.46122 -0.45128 -0.43996 -0.42341 -0.41335 -0.36298 -0.35635 -0.35464 -0.31307 -0.29571 -0.26291 -0.25361 -0.24668 -0.24308 -0.23513 -0.23204 -0.22706 -0.21016 -0.13244 -0.08273 -0.05162 -0.02176 0.04016 0.05454 0.05699 0.06598 0.07613 0.08961 0.10202 0.11870 0.14270 0.14303 0.16664 0.17173 0.20353 0.20833 0.21665 0.22462 0.23698 0.24577 0.26073 0.28132 0.29142 0.30876 0.31937 0.32745 0.33963 0.34925 0.36178 0.36404 0.38003 0.38770 0.40642 0.41233 0.42037 0.44317 0.44850 0.46921 0.49007 0.49945 0.50384 0.51479 0.52128 0.53099 0.54599 0.56887 0.58135 0.59985 0.61682 0.62574 0.66133 0.67117 0.68433 0.69848 0.72177 0.74233 0.76314 0.78412 0.79486 0.81447 0.81992 0.83653 0.85001 0.86716 0.90206 0.91102 0.92560 0.93618 0.97296 1.00073 1.02152 1.06737 1.07805 1.09389 1.14702 1.17485 1.27040 1.33145 1.36043 1.37505 1.44871 1.48067 1.58247 1.69672 1.74533 22.29390 22.41803 22.51437 22.56268 22.66686 31.34592 31.42185 31.43152 31.45071 31.51975 31.52677 41.45934 41.54567 41.56211 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 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 -18.79429 -18.79357 -18.74445 -14.20878 -14.04803 -14.04108 -14.03091 -14.02691 -14.02202 -10.03717 -10.02820 -10.02096 -9.99187 -9.97976 -1.10148 -0.96169 -0.95292 -0.94371 -0.89391 -0.86057 -0.83798 -0.82221 -0.77190 -0.67108 -0.63938 -0.59535 -0.56992 -0.54926 -0.52831 -0.51054 -0.49076 -0.48244 -0.47136 -0.46122 -0.45128 -0.43996 -0.42341 -0.41335 -0.36298 -0.35635 -0.35464 -0.31307 -0.29571 -0.26291 -0.25361 -0.24668 -0.24308 -0.23513 -0.23204 -0.22706 -0.21016 -0.13244 -0.08273 -0.05162 -0.02176 0.04016 0.05454 0.05699 0.06598 0.07613 0.08961 0.10202 0.11870 0.14270 0.14303 0.16664 0.17173 0.20353 0.20833 0.21665 0.22462 0.23698 0.24577 0.26073 0.28132 0.29142 0.30876 0.31937 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-0.53983 -0.25516 0.03997 -0.01354 0.39365 0.03738 -0.12526 0.32942 -0.12472 -0.62169 1.43245 0.80023 -0.16123 1.07529 -0.61591 -0.26902 -1.18422 -0.86649 -0.04489 -0.98062 -0.03250 0.34731 -0.51869 -0.62578 0.25960 -0.05913 0.46345 -0.09617 0.32985 -0.30001 -0.22433 -0.31821 0.22028 -0.30112 0.22486 -0.31971 -0.13112 -0.08079 0.00963 0.04805 -0.04918 0.00885 -0.01498 -0.00051 -0.03212 -0.00931 0.01985 0.00954 0.00654 -0.02216 -0.01972 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13255 0.85914 0.97783 0.86098 1.11512 1.19104 1.06153 0.33093 0.42258 0.27824 1.13277 0.85881 0.99149 0.94153 1.04216 1.22232 1.01993 0.27931 0.36624 0.33806 1.13273 0.85890 0.98258 0.94279 1.32577 0.87505 1.09550 0.45807 0.20220 0.39677 1.15973 0.83032 0.88378 0.75296 0.90273 1.13120 0.90305 -0.08818 0.30391 0.31131 1.15963 0.83047 0.87787 0.71947 1.06927 0.95222 0.94458 0.22861 -0.00494 0.31626 1.15963 0.83052 0.88938 0.65034 0.98520 0.95703 0.97430 0.14633 0.09270 0.26495 1.15910 0.83124 0.82586 0.75436 1.03129 0.96817 1.14710 0.22633 0.18103 0.48852 1.15907 0.83133 0.82567 0.72713 0.97303 0.99908 1.18078 0.17950 0.18775 0.51075 1.15913 0.83130 0.82897 0.71952 1.05216 1.06387 1.02713 0.30630 0.33540 0.26139 1.17416 0.81407 0.74604 0.37284 0.80783 0.89389 0.93268 -0.03248 -0.05636 0.22839 1.17444 0.81388 0.77470 0.40865 0.90431 0.91293 0.73668 -0.06196 0.08054 0.22244 1.17443 0.81407 0.78032 0.23820 0.90435 0.87036 0.76725 0.11694 -0.02694 0.17372 1.17444 0.81431 0.78726 0.23667 0.87172 0.88120 0.77630 0.08960 0.20119 0.18132 1.17453 0.81400 0.79352 0.22232 0.84315 0.81044 0.82825 0.13352 0.13005 0.04834 0.48622 0.17952 0.46533 0.15721 0.48663 0.17231 0.48602 0.17079 0.48918 0.17601 0.48692 0.17157 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N N N N N C C C C C H H H H H H -0.229940 -0.192608 -0.270358 -0.090814 -0.093449 0.049636 -0.612990 -0.574106 -0.585175 0.118958 0.033385 0.187296 -0.014012 0.201882 0.334263 0.377460 0.341065 0.343187 0.334815 0.341505 0.00000 2.75651765e+00 7.67647002e-01 -1.05069599e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0064 1.9512 -2.6706 7.7478 -77.5474 -66.4510 -80.8242 -5.4087 4.5538 -10.0286 -2.6066 8.4899 -5.8833 -5.4087 4.5538 -10.0286 107.3391 24.3329 11.2911 29.9271 49.2912 -3.1338 3.9488 10.7586 -8.2386 12.9094 -1411.0859 -1179.3946 -181.5724 53.0238 -23.1160 -127.5803 -34.2948 -22.7868 31.3903 -404.0195 -330.9830 -244.4683 -33.7307 33.8836 -1.0790 0 -747.3869766 6.646E-9 2.78E-5 -1.9379169,6.3120158,-4.374099,-4.0212593,3.3856246,-7.4560103 C01 [X(C5H6N6O3)] 2.7565176 0.767647 -1.050696 @ -0.000003058 0.000018339 -0.000001962 0.000006891 -0.000006401 0.000003693 -0.000015367 0.000035760 -0.000010579 0.000040819 0.000004122 0.000044480 -0.000007342 -0.000033941 0.000017407 -0.000016618 -0.000031293 0.000013178 0.000004115 -0.000005444 0.000003234 -0.000015940 -0.000007772 0.000023565 -0.000003411 -0.000004859 -0.000041772 -0.000034571 0.000034405 0.000011370 -0.000045155 -0.000055540 -0.000106760 0.000064451 0.000015931 -0.000004575 -0.000019004 0.000040264 -0.000042351 0.000015820 -0.000006178 0.000081451 0.000000485 -0.000000761 0.000003504 -0.000002086 0.000000069 0.000002014 0.000005754 -0.000004733 -0.000006872 0.000009895 -0.000001878 -0.000001629 0.000020837 0.000005361 0.000006785 -0.000006516 0.000004550 0.000005819 192.09189999999995 AuxInfo=1/0/N:11,10,12,14,13,7,9,8,4,5,6,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2,12.1,13.1,14.1/rA:20O1O1O1N2N2NNNNC3C3C3C3C3HHHHHH/rB:;;;;s2s3;;;;s6;s4s10;s5s7s10;s4s5s8;s1s9s11;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000254408 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H6N6O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.09189999999995 0 1 AuxInfo=1/0/N:11,10,12,14,13,7,9,8,4,5,6,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2,12.1,13.1,14.1/rA:20O1O1O1N2N2NNNNC3C3C3C3C3HHHHHH/rB:;;;;s2s3;;;;s6;s4s10;s5s7s10;s4s5s8;s1s9s11;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24460.inp" -scrdir="/scratch/" chk=000254408-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 000254408 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 0 0 0 0 0 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 (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| 0.000118 0.000039 0.010612 0.002946 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.477211e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 900.1960867413 152 360 152 51 51 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.09189999999995 AuxInfo=1/0/N:11,10,12,14,13,7,9,8,4,5,6,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2,12.1,13.1,14.1/rA:20O1O1O1N2N2NNNNC3C3C3C3C3HHHHHH/rB:;;;;s2s3;;;;s6;s4s10;s5s7s10;s4s5s8;s1s9s11;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.946009 0.000000 4.342018 2.281685 0.000000 3.360809 4.139717 4.805205 0.000000 4.979455 4.771187 4.235958 2.455968 0.000000 3.265527 1.290827 1.313808 3.738531 3.770747 0.000000 5.407627 4.225948 2.654006 4.177782 2.327768 2.960468 0.000000 5.602690 6.198694 6.302964 2.334392 2.336381 5.523144 4.663485 0.000000 2.334922 3.406143 5.296278 2.948344 5.120576 3.988194 6.058937 5.142735 0.000000 3.132765 2.358464 2.374126 2.433621 2.446474 1.445185 2.468287 4.091012 3.619707 0.000000 2.425131 2.815093 3.664638 1.354359 2.798032 2.493309 3.723822 3.555149 2.448764 1.425242 0.000000 4.405465 3.671285 2.866740 2.819938 1.371783 2.532517 1.359081 3.577719 4.851547 1.450572 2.456346 0.000000 4.520440 4.883647 4.957555 1.390464 1.359998 4.161855 3.560586 1.367594 4.299974 2.725335 2.328627 2.333340 0.000000 1.262804 2.712634 4.274306 2.429288 4.308359 3.014899 5.034746 4.759354 1.373330 2.592946 1.529656 3.876186 3.699771 0.000000 6.302121 5.231834 3.614528 4.721074 2.482857 3.975082 1.018989 4.713149 6.887908 3.373816 4.503374 2.047533 3.836019 5.896590 0.000000 5.383379 3.850653 1.884936 4.768487 3.254872 2.600961 1.027029 5.572918 6.219992 2.646849 4.046225 2.051490 4.379284 5.154342 1.805685 0.000000 6.486986 6.904246 6.730175 3.267409 2.524249 6.105757 4.748453 1.017136 6.123404 4.689154 4.386573 3.886713 2.067631 5.684047 4.577036 5.733422 0.000000 5.649947 6.577966 6.972867 2.488008 3.255883 6.064117 5.566402 1.017243 4.964479 4.656766 3.833543 4.390464 2.061544 4.783603 5.690014 6.427971 1.774926 0.000000 3.240125 3.827526 5.610501 2.783295 4.941226 4.305009 6.083080 4.735106 1.018338 3.775867 2.598386 4.841107 4.033726 2.091552 6.836163 6.350289 5.700343 4.512937 0.000000 2.587235 3.932105 5.977057 3.895297 6.108220 4.700361 6.973746 6.059514 1.019580 4.510078 3.390638 5.799878 5.270001 2.067935 7.832890 7.063034 7.056603 5.794813 1.763227 0.000000 C5H6N6O3 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 0 192.09189999999995 AuxInfo=1/0/N:11,10,12,14,13,7,9,8,4,5,6,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2,12.1,13.1,14.1/rA:20O1O1O1N2N2NNNNC3C3C3C3C3HHHHHH/rB:;;;;s2s3;;;;s6;s4s10;s5s7s10;s4s5s8;s1s9s11;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.8377722 0.7131316 0.4138427 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= 4656 NPrTT= 24622 LenC2= 4314 LenP2D= 15048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.56D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -746.976783235803 -747.010514661033 -0.033731425231 -746.854572537336 0.155942123697 -745.398042944641 1.456529592695 -745.398082255662 -0.000039311021 -745.230323472675 0.167758782987 -743.340186689829 1.890136782846 -741.624815617867 1.715371071962 -746.624088499811 -4.999272881944 -745.227073885565 1.397014614246 -747.124674997006 -1.897601111441 -747.199896959335 -0.075221962329 -747.354828407922 -0.154931448586 -747.380598316928 -0.025769909007 -747.385740126868 -0.005141809940 -747.386926818410 -0.001186691541 -747.386986716935 -0.000059898525 -747.386997797488 -0.000011080553 -747.386998715713 -0.000000918225 -747.386998894112 -0.000000178399 -747.386998921211 -0.000000027099 -747.386998926825 -0.000000005614 -747.386998928500 -0.000000001676 -747.386998928883 -0.000000000383 -747.386998928897 -0.000000000014 -747.386998928908 -0.000000000011 -747.386998929 26 7.442762036102e+02 -3.550744761274e+03 1.158885471993e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 402653184 MDV= 334952205 LenX= 334952205 LenY= 334928660 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407886. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.18D-15 1.59D-09 XBig12= 5.73D+02 1.61D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.18D-15 1.59D-09 XBig12= 3.35D+02 5.27D+00. 60 vectors produced by pass 2 Test12= 8.18D-15 1.59D-09 XBig12= 1.80D+00 1.71D-01. 60 vectors produced by pass 3 Test12= 8.18D-15 1.59D-09 XBig12= 2.58D-03 4.44D-03. 53 vectors produced by pass 4 Test12= 8.18D-15 1.59D-09 XBig12= 1.24D-06 1.00D-04. 13 vectors produced by pass 5 Test12= 8.18D-15 1.59D-09 XBig12= 1.02D-10 1.16D-06. 3 vectors produced by pass 6 Test12= 8.18D-15 1.59D-09 XBig12= 1.12D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 309 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.807 10.739 145.929 -0.803 8.180 59.084 355.611 47.101 363.220 -3.218 36.915 119.875 (Enter /mnt/data/applications/G09/g09/l716.exe) PT782.200S 2018-02-14T09:06:05.000+01:00 -18.79430 -18.79358 -18.74445 -14.20879 -14.04804 -14.04107 -14.03091 -14.02691 -14.02202 -10.03716 -10.02820 -10.02096 -9.99187 -9.97976 -1.10149 -0.96169 -0.95292 -0.94371 -0.89391 -0.86057 -0.83798 -0.82220 -0.77191 -0.67108 -0.63938 -0.59536 -0.56992 -0.54926 -0.52831 -0.51054 -0.49076 -0.48244 -0.47137 -0.46122 -0.45128 -0.43996 -0.42341 -0.41335 -0.36298 -0.35635 -0.35464 -0.31307 -0.29570 -0.26291 -0.25362 -0.24668 -0.24308 -0.23513 -0.23204 -0.22706 -0.21016 -0.13244 -0.08273 -0.05162 -0.02176 0.04015 0.05454 0.05699 0.06598 0.07613 0.08961 0.10202 0.11869 0.14270 0.14302 0.16665 0.17173 0.20349 0.20834 0.21664 0.22464 0.23697 0.24579 0.26072 0.28131 0.29139 0.30874 0.31936 0.32744 0.33962 0.34925 0.36177 0.36405 0.38004 0.38769 0.40641 0.41227 0.42035 0.44317 0.44852 0.46922 0.49005 0.49943 0.50381 0.51478 0.52127 0.53098 0.54596 0.56888 0.58135 0.59983 0.61681 0.62574 0.66132 0.67118 0.68433 0.69847 0.72178 0.74235 0.76314 0.78409 0.79485 0.81445 0.81991 0.83655 0.84998 0.86717 0.90206 0.91101 0.92559 0.93617 0.97294 1.00072 1.02151 1.06734 1.07804 1.09383 1.14699 1.17483 1.27040 1.33147 1.36042 1.37504 1.44871 1.48066 1.58249 1.69671 1.74530 22.29389 22.41803 22.51437 22.56268 22.66686 31.34591 31.42185 31.43152 31.45071 31.51975 31.52678 41.45934 41.54566 41.56210 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 O O O N N N N N N C C C C C H H H H H H -0.229918 -0.192596 -0.270330 -0.090820 -0.093518 0.049678 -0.613030 -0.574128 -0.585139 0.118857 0.033383 0.187341 -0.013880 0.201811 0.334254 0.377459 0.341070 0.343198 0.334805 0.341503 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 O O O N N N N N N C C C C C -0.229918 -0.192596 -0.270330 -0.090820 -0.093518 0.049678 0.098682 0.110140 0.091169 0.118857 0.033383 0.187341 -0.013880 0.201811 0.00000 -2.64530465e+00 -1.04148488e+00 -1.09968737e+00 1.53807345e+02 1.07387518e+01 1.45929428e+02 -8.02716987e-01 8.18024961e+00 5.90835107e+01 -1.2763 0.0002 0.0007 0.0009 5.4425 8.5583 26.4807 72.5950 97.4184 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 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