Gaussian 09 GINC-KIMIK2068 CBGUSER 000186865 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.07729999999992 0 1 AuxInfo=1/0/N:12,11,14,13,10,9,8,7,6,3,2,5,4,1/CRV:1.3,2.3,3.3,4.3,10.1,11.1,12.1,13.1/rA:20OO1O1O1O1NNNNCC3C3C3C3HHHHHH/rB:;;;;;;;;s1s6;s2s7s10;s3s8s10;s4s6s7;s5s8s9;s6;s7;s1;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25146.inp" -scrdir="/scratch/" chk=000186865.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 000186865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 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 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 17 11 12 13 14 10 13 15 11 13 16 12 14 18 14 19 20 11 12 1.4051 0.9958 1.1957 1.2166 1.1992 1.215 1.4768 1.433 1.0248 1.4161 1.4411 1.0197 1.386 1.46 1.0394 1.3792 1.0109 1.0183 1.5816 1.5584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 13 11 11 13 12 12 14 14 14 19 1 1 1 6 6 11 2 2 7 3 3 8 4 4 6 5 5 8 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 13 15 15 13 16 16 14 18 18 19 20 20 6 11 12 11 12 12 7 10 10 8 10 10 6 7 7 8 9 9 111.7157 111.2619 119.0715 119.4101 113.166 124.2615 122.5682 126.5501 119.424 113.9676 118.8511 123.2916 117.8535 110.5834 110.7933 105.5901 103.6801 113.7972 112.5215 126.2887 128.6728 105.0384 124.7994 120.3736 114.8213 127.3841 126.1646 106.3829 117.0986 125.2221 117.6787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 13 13 13 15 15 15 10 10 15 15 13 13 16 16 11 11 16 16 14 14 18 18 12 12 18 18 19 19 20 20 1 1 6 6 12 12 1 1 6 6 11 11 1 1 1 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 6 11 12 1 11 12 1 11 12 4 7 4 7 2 10 2 10 4 6 4 6 3 10 3 10 5 9 5 9 5 8 5 8 2 7 2 7 2 7 3 8 3 8 3 8 -33.3257 81.0573 -156.8481 125.4712 6.6755 -115.8846 -89.5235 151.6808 29.1207 175.8903 -6.9903 31.0181 -151.8625 179.8337 -0.2852 -0.9115 178.9697 -178.4313 4.4038 2.2995 -174.8655 -0.5509 -179.6844 -177.5995 3.267 -177.7924 2.4617 -0.6056 179.6485 -0.0484 179.6748 179.2206 -1.0563 57.4526 -122.4246 176.1037 -3.7736 -60.4953 119.6274 138.4469 -42.3777 16.983 -163.8416 -100.5768 78.5985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 120 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= 4253 LenP2D= 14802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.47D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00423 0.00474 0.01045 0.01139 0.01197 0.01323 0.01434 0.01464 0.01951 0.01969 0.02489 0.03702 0.04355 0.04657 0.05437 0.07231 0.09451 0.12236 0.14009 0.15452 0.15831 0.15956 0.15983 0.16023 0.20542 0.23174 0.23606 0.24106 0.24618 0.24983 0.25034 0.25150 0.25761 0.26518 0.30499 0.34743 0.36372 0.37646 0.38920 0.41649 0.42059 0.43637 0.44332 0.44412 0.45721 0.46052 0.48503 0.49394 0.59283 0.76117 0.96337 1.02526 1.06155 RFO step: Lambda=-3.31005795D-07. 1 2 3 0.00108694 0.00000150 0.00000000 0.00000055 0.00000012 0.00000012 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 A30 A31 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 2.74909 1.87180 2.35796 2.39711 2.35492 2.37907 2.74444 2.64258 1.92699 2.62785 2.71040 1.92885 2.59604 2.73613 1.94138 2.59138 1.92282 1.94190 2.99307 2.95118 1.93225 1.98691 2.14641 2.10164 1.97902 2.17724 2.12687 2.23567 2.04296 2.00424 2.04939 2.10114 2.13265 2.00408 1.95234 1.84898 1.77662 1.95917 1.92437 2.24812 2.19595 1.83872 2.19831 2.08974 1.99477 2.24488 2.19992 1.83830 2.07476 2.20497 2.00345 -1.12082 0.89251 2.98988 2.21160 0.09899 -1.95838 -1.25832 2.91225 0.85488 3.06584 -0.08865 0.24330 -2.91119 -3.08932 0.02305 0.04101 -3.12981 -3.11769 0.03636 0.03481 -3.09433 0.01357 -3.09880 -3.09932 0.07150 -3.13329 0.00935 -0.01986 3.12277 -0.00949 3.13097 3.13497 -0.00776 0.89519 -2.21831 3.04345 -0.07005 -1.15752 2.01216 2.76619 -0.40264 0.56604 -2.60280 -1.40148 1.71287 0.00002 -0.00003 -0.00023 0.00004 -0.00020 -0.00008 -0.00004 0.00002 0.00001 0.00004 0.00005 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00005 0.00006 -0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00006 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00008 0.00001 0.00007 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00004 0.00002 0.00003 0.00007 -0.00001 0.00008 0.00000 -0.00004 0.00004 -0.00001 0.00008 0.00003 0.00004 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00032 -0.00004 -0.00004 -0.00009 -0.00003 0.00002 -0.00011 -0.00002 0.00002 0.00002 0.00007 0.00002 0.00006 -0.00002 0.00000 0.00003 0.00004 -0.00002 0.00003 0.00005 -0.00030 0.00004 -0.00008 0.00021 0.00005 -0.00008 0.00004 -0.00010 -0.00003 0.00013 0.00005 0.00006 -0.00011 0.00003 -0.00021 0.00010 0.00007 -0.00020 0.00021 -0.00002 0.00009 -0.00008 -0.00005 0.00020 -0.00017 0.00004 0.00001 -0.00005 0.00017 0.00015 -0.00033 -0.00055 -0.00060 -0.00040 -0.00052 -0.00032 -0.00051 0.00009 0.00029 0.00010 0.00016 0.00016 -0.00038 -0.00038 -0.00012 -0.00031 0.00017 -0.00002 0.00012 0.00012 -0.00016 -0.00016 -0.00007 0.00030 -0.00012 0.00026 0.00149 0.00056 0.00153 0.00060 -0.00043 0.00058 -0.00002 0.00098 0.00021 0.00040 0.00018 0.00037 0.00008 0.00027 0.00059 0.00023 0.00061 0.00025 0.00051 0.00016 -0.00026 0.00001 -0.00020 0.00011 -0.00017 -0.00013 0.00002 0.00004 -0.00001 0.00008 0.00005 -0.00003 -0.00007 0.00007 -0.00007 -0.00005 -0.00004 -0.00002 0.00005 -0.00009 0.00054 0.00010 0.00027 -0.00014 -0.00004 0.00027 -0.00023 0.00008 0.00022 -0.00029 -0.00013 -0.00007 0.00020 -0.00042 0.00024 0.00030 -0.00008 0.00017 -0.00023 0.00004 -0.00011 0.00007 -0.00015 -0.00030 0.00045 0.00003 0.00000 -0.00003 -0.00022 -0.00019 0.00041 0.00042 0.00021 0.00025 -0.00017 -0.00020 0.00004 0.00055 0.00053 0.00077 0.00029 0.00018 -0.00049 -0.00061 0.00040 -0.00003 0.00011 -0.00032 -0.00020 -0.00009 0.00008 0.00019 0.00080 0.00072 0.00042 0.00034 0.00089 -0.00051 0.00127 -0.00013 -0.00101 0.00051 -0.00072 0.00080 0.00015 0.00056 -0.00028 0.00014 -0.00022 0.00019 -0.00258 -0.00251 -0.00238 -0.00230 -0.00224 -0.00217 0.00006 -0.00003 -0.00023 0.00002 -0.00020 -0.00011 -0.00009 0.00002 0.00001 0.00010 0.00012 -0.00001 0.00000 0.00006 -0.00006 -0.00002 -0.00001 -0.00004 0.00008 -0.00004 0.00024 0.00014 0.00019 0.00007 0.00001 0.00018 -0.00019 -0.00002 0.00019 -0.00017 -0.00007 -0.00001 0.00008 -0.00039 0.00003 0.00040 -0.00001 -0.00002 -0.00003 0.00001 -0.00002 -0.00001 -0.00020 -0.00010 0.00029 0.00007 0.00001 -0.00008 -0.00005 -0.00003 0.00008 -0.00014 -0.00038 -0.00015 -0.00069 -0.00052 -0.00047 0.00064 0.00082 0.00087 0.00045 0.00034 -0.00087 -0.00099 0.00028 -0.00035 0.00028 -0.00035 -0.00008 0.00003 -0.00008 0.00003 0.00073 0.00102 0.00030 0.00060 0.00237 0.00005 0.00280 0.00047 -0.00144 0.00108 -0.00074 0.00178 0.00036 0.00096 -0.00010 0.00050 -0.00014 0.00046 -0.00199 -0.00227 -0.00177 -0.00205 -0.00173 -0.00201 2.74915 1.87177 2.35773 2.39713 2.35472 2.37896 2.74436 2.64260 1.92700 2.62796 2.71052 1.92884 2.59604 2.73619 1.94132 2.59136 1.92282 1.94187 2.99315 2.95114 1.93249 1.98705 2.14660 2.10170 1.97902 2.17743 2.12668 2.23565 2.04315 2.00407 2.04932 2.10113 2.13274 2.00369 1.95237 1.84939 1.77661 1.95915 1.92434 2.24814 2.19593 1.83871 2.19811 2.08964 1.99506 2.24495 2.19993 1.83823 2.07471 2.20494 2.00354 -1.12095 0.89213 2.98973 2.21091 0.09848 -1.95885 -1.25768 2.91307 0.85574 3.06629 -0.08831 0.24243 -2.91217 -3.08903 0.02270 0.04129 -3.13016 -3.11777 0.03639 0.03472 -3.09430 0.01429 -3.09778 -3.09902 0.07209 -3.13092 0.00939 -0.01707 3.12324 -0.01093 3.13205 3.13422 -0.00598 0.89555 -2.21735 3.04335 -0.06955 -1.15766 2.01262 2.76420 -0.40492 0.56427 -2.60485 -1.40321 1.71086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000042 0.005462 0.001087 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.570558e-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 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 17 11 12 13 14 10 13 15 11 13 16 12 14 18 14 19 20 11 12 1.4548 0.9905 1.2478 1.2685 1.2462 1.259 1.4523 1.3984 1.0197 1.3906 1.4343 1.0207 1.3738 1.4479 1.0273 1.3713 1.0175 1.0276 1.5839 1.5617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 10 10 10 13 11 11 13 12 12 14 14 14 19 1 1 1 6 6 11 2 2 7 3 3 8 4 4 6 5 5 8 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 13 15 15 13 16 16 14 18 18 19 20 20 6 11 12 11 12 12 7 10 10 8 10 10 6 7 7 8 9 9 110.7099 113.8416 122.9802 120.4149 113.3893 124.7469 121.8605 128.0946 117.0528 114.8343 117.4214 120.3863 122.192 114.8254 111.8607 105.9389 101.793 112.2522 110.2581 128.808 125.8186 105.3508 125.954 119.7331 114.2921 128.6224 126.0462 105.327 118.8749 126.3356 114.7895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 17 13 13 13 15 15 15 10 10 15 15 13 13 16 16 11 11 16 16 14 14 18 18 12 12 18 18 19 19 20 20 1 1 6 6 12 12 1 1 6 6 11 1 1 1 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 6 11 12 1 11 12 1 11 12 4 7 4 7 2 10 2 10 4 6 4 6 3 10 3 10 5 9 5 9 5 8 5 8 2 7 2 7 2 7 3 8 3 8 3 -64.218 51.1372 171.3076 126.7156 5.6718 -112.207 -72.0966 166.8597 48.9809 175.6595 -5.0792 13.9401 -166.7987 -177.0047 1.3206 2.3497 -179.3251 -178.6304 2.0834 1.9942 -177.292 0.7773 -177.5482 -177.578 4.0964 -179.5241 0.5355 -1.1381 178.9215 -0.5437 179.3914 179.6203 -0.4445 51.2907 -127.0999 174.377 -4.0136 -66.3209 115.2885 158.4911 -23.0698 32.4315 -149.1295 -80.2987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.07729999999992 AuxInfo=1/0/N:12,11,14,13,10,9,8,7,6,3,2,5,4,1/CRV:1.3,2.3,3.3,4.3,10.1,11.1,12.1,13.1/rA:20OO1O1O1O1NNNNCC3C3C3C3HHHHHH/rB:;;;;;;;;s1s6;s2s7s10;s3s8s10;s4s6s7;s5s8s9;s6;s7;s1;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.045113 0.000000 3.401201 4.089679 0.000000 4.524053 4.630011 4.528865 0.000000 4.687898 5.080891 4.148048 8.120473 0.000000 2.369438 3.574227 2.807943 2.361807 6.036955 0.000000 3.393223 2.332242 3.949162 2.356728 6.613439 2.301093 0.000000 2.690444 3.361055 2.307761 5.854781 2.285615 3.762972 4.457115 0.000000 4.946971 5.379519 2.744533 7.223739 2.304665 5.366746 6.202659 2.430002 0.000000 1.405105 2.508916 2.413735 3.562246 4.751669 1.476779 2.380932 2.482566 4.472322 0.000000 2.460392 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.13226 0.85952 0.93948 0.90136 1.15598 1.33305 0.98535 0.36873 0.51342 0.22444 1.13246 0.85918 0.98026 0.81786 1.22103 1.11111 1.07524 0.37814 0.20174 0.35090 1.13242 0.85926 0.96917 0.84061 1.30592 1.05577 1.05742 0.43933 0.31432 0.25527 1.13245 0.85922 0.97758 0.81838 1.09168 1.24964 1.07221 0.27108 0.36241 0.32451 1.13244 0.85926 0.97274 0.82475 1.20669 1.07257 1.13641 0.34869 0.32991 0.34214 1.15923 0.83103 0.82354 0.76619 0.98082 0.97285 1.13750 0.16527 0.17419 0.40648 1.15919 0.83110 0.83095 0.71792 1.02663 0.97349 1.11126 0.23224 0.15540 0.39595 1.15922 0.83107 0.83220 0.73248 0.96110 1.08835 1.05491 0.10489 0.34697 0.29398 1.15908 0.83138 0.82634 0.71050 1.01308 1.11186 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AuxInfo=1/0/N:12,11,14,13,10,9,8,7,6,3,2,5,4,1/CRV:1.3,2.3,3.3,4.3,10.1,11.1,12.1,13.1/rA:20OO1O1O1O1NNNNCC3C3C3C3HHHHHH/rB:;;;;;;;;s1s6;s2s7s10;s3s8s10;s4s6s7;s5s8s9;s6;s7;s1;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.048515 0.000000 3.570257 3.922520 0.000000 4.653590 4.714327 4.417117 0.000000 4.561546 5.382081 4.255434 8.170453 0.000000 2.449399 3.567155 2.834186 2.384097 5.975273 0.000000 3.467533 2.380257 3.701167 2.390316 6.764218 2.252331 0.000000 2.585358 3.574828 2.354278 5.849893 2.332779 3.664569 4.521680 0.000000 4.890195 5.331317 2.734118 7.131314 2.347603 5.275468 6.079516 2.375256 0.000000 1.454754 2.525617 2.452140 3.595458 4.776483 1.452297 2.368233 2.468061 4.418846 0.000000 2.518099 1.247781 3.220708 3.551314 5.536226 2.357545 1.390600 3.385207 5.170676 1.583863 0.000000 2.408939 3.182702 1.268497 4.552313 3.632863 2.503161 3.440493 1.373765 2.875113 1.561698 2.580782 0.000000 3.508077 3.571184 3.535091 1.246172 7.029708 1.398396 1.434282 4.700287 6.163480 2.388824 2.361034 3.453864 0.000000 3.988678 4.717566 3.013985 7.083629 1.258952 4.977898 5.800358 1.447898 1.371297 3.876970 4.684285 2.537322 5.986832 0.000000 2.938597 4.523894 2.956518 2.703468 6.137553 1.019717 3.211950 3.936632 5.318401 2.182036 3.339538 2.819852 2.106928 5.125476 0.000000 4.398821 2.757842 4.520470 2.710207 7.575258 3.224037 1.020705 5.402690 6.854419 3.364219 2.143263 4.357262 2.155118 6.625777 4.142659 0.000000 0.990515 3.139123 4.394901 4.601326 5.439927 2.713790 3.429256 3.536329 5.858410 2.028935 2.654266 3.294594 3.529681 4.937081 3.295402 4.259860 0.000000 2.092956 3.457523 3.233430 6.116488 2.493212 3.850444 4.660269 1.027333 3.280833 2.536309 3.410150 2.055823 4.918846 2.097924 4.199641 5.537543 2.958248 0.000000 5.852509 6.229562 3.679565 8.095452 2.588236 6.280624 7.057952 3.302365 1.017514 5.433814 6.146468 3.892568 7.155579 2.049625 6.283621 7.800809 6.822422 4.122163 0.000000 4.785825 5.102933 1.946873 6.351930 3.250578 4.693463 5.488313 2.534590 1.027610 4.042050 4.767547 2.495955 5.474235 2.088545 4.707160 6.243080 5.731136 3.551370 1.790372 0.000000 1.4202102 0.4021429 0.3702743 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= 147 147 147 147 147 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 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= 4254 LenP2D= 14813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.18D-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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -787.962503352423 -787.453133833251 0.509369519172 -788.045527413581 -0.592393580330 -788.395635500001 -0.350108086421 -788.397539938046 -0.001904438045 -788.404133904642 -0.006593966596 -788.404746915996 -0.000613011354 -788.404825515368 -0.000078599372 -788.404842569407 -0.000017054039 -788.404843566151 -0.000000996744 -788.404774684073 0.000068882078 -788.404774371900 0.000000312174 -788.404774898669 -0.000000526769 -788.404774926932 -0.000000028263 -788.404774948410 -0.000000021478 -788.404774949295 -0.000000000885 -788.404774949335 -0.000000000041 -788.404774949334 0.000000000002 -788.404774949 18 7.857246876918e+02 -3.691899743905e+03 1.196505200330e+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. -5.23523649e-01 -6.59456467e-01 -8.44407007e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 0.007693654 0.001169375 0.038933869 0.030130191 0.071349318 0.017357631 0.008226988 -0.043298724 -0.057751423 -0.052660737 -0.034434462 -0.034024256 0.042132629 0.034471143 0.035690153 0.004367231 0.021515146 -0.013031223 0.011293413 -0.011542758 0.007771958 -0.004122901 -0.001664020 -0.000350891 -0.008840798 -0.002881840 -0.001199921 -0.012611759 -0.008276606 -0.012852482 -0.037564922 -0.070892464 -0.026358700 -0.006397839 0.040480579 0.048352123 0.052236584 0.030668711 0.035801125 -0.035135571 -0.027154092 -0.028414905 -0.002786448 0.000313384 -0.000552499 -0.001213590 -0.000072285 -0.000687869 0.003054470 0.003357108 -0.004702035 0.002564318 -0.006668471 -0.009119196 0.007398554 0.003931760 0.003184722 -0.007763465 -0.000370805 0.001953819 0.071349318 0.026830386 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -788.424983261110 -788.425019076501 -0.000035815391 -788.425017411291 0.000001665210 -788.425019446567 -0.000002035276 -788.425019451324 -0.000000004757 -788.425019468031 -0.000000016707 -788.425019469240 -0.000000001209 -788.425019469250 -0.000000000009 -788.425019469257 -0.000000000008 -788.425019469 9 7.851642409952e+02 -3.684769874017e+03 1.193192597603e+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 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 -18.827334 -18.799843 -18.790681 -18.784520 -18.752619 -14.086315 -14.070963 -14.070439 -14.031900 -10.077177 -10.062704 -10.062257 -10.055166 -10.054163 -1.035444 -1.008784 -1.002212 -0.993938 -0.976789 -0.933133 -0.880734 -0.865039 -0.842225 -0.718665 -0.647461 -0.631948 -0.603047 -0.568959 -0.541081 -0.529078 -0.511446 -0.500650 -0.492155 -0.467332 -0.440893 -0.425916 -0.413342 -0.402806 -0.397242 -0.390122 -0.373522 -0.367071 -0.365570 -0.311850 -0.285408 -0.276333 -0.271783 -0.267979 -0.263808 -0.251479 -0.243643 -0.235085 -0.111733 -0.085515 -0.025236 -0.000353 0.009143 0.031345 0.051874 0.063740 0.078644 0.087061 0.096556 0.105700 0.116041 0.123339 0.136069 0.162055 0.178821 0.191194 0.194054 0.205164 0.233089 0.236447 0.246327 0.276892 0.288655 0.294166 0.300527 0.313195 0.319450 0.335941 0.339258 0.345892 0.372358 0.396303 0.426149 0.442913 0.450648 0.457102 0.470966 0.474358 0.478750 0.495761 0.504647 0.528011 0.550460 0.564586 0.568482 0.581874 0.595277 0.647196 0.676576 0.702089 0.709523 0.727527 0.748035 0.758479 0.765266 0.769379 0.772930 0.799134 0.801461 0.817725 0.823748 0.839171 0.854215 0.869466 0.876237 0.896591 0.951520 0.960018 0.999807 1.013653 1.017758 1.076896 1.110471 1.136829 1.212566 1.242049 1.323192 1.375724 1.455301 1.598845 1.605079 1.633618 1.699583 1.714229 22.278199 22.352573 22.379713 22.471905 22.542392 31.397236 31.419588 31.432160 31.490838 41.475566 41.486247 41.495810 41.516585 41.530023 29.116988 29.117001 29.117273 29.117387 29.117763 22.043442 22.044114 22.043555 22.045727 15.959269 15.959482 15.956341 15.956444 15.960316 2.182693 2.430499 2.612349 2.603756 2.534710 2.311651 2.335365 2.176229 2.071931 1.949043 1.670040 1.786720 1.877130 1.660665 1.835456 1.623058 1.552107 1.592330 1.644008 1.738493 1.591907 1.666267 2.252522 2.509753 2.260664 1.687686 2.453657 2.282656 1.782479 2.313903 2.138186 2.122685 2.078644 2.346329 2.430248 2.454631 2.063365 2.403201 2.285601 2.267673 2.389995 2.389564 1.614952 1.615311 1.521637 1.628605 2.142155 1.809471 1.999135 2.546094 2.404414 2.039322 2.042599 2.459801 2.030896 1.862758 1.289409 1.754173 1.263528 1.907801 1.309169 2.096375 2.303049 1.711469 1.782886 1.970622 2.135498 2.260841 1.983513 2.114561 2.366302 1.909388 2.631106 2.703729 2.849035 2.237466 2.636245 3.062078 2.572557 2.980593 2.488834 2.391310 2.154123 2.367666 2.105400 2.443718 2.118009 2.519580 2.622604 2.600972 2.654994 2.587525 2.622419 2.628085 2.804425 2.567096 2.716240 2.717143 2.994997 2.858705 2.719096 2.875663 2.851282 2.852122 2.913726 2.820018 2.868760 3.154073 2.848937 2.853938 3.095214 2.645058 2.799648 2.746971 2.947289 3.421584 3.782192 3.636637 4.089278 5.111060 5.098245 5.101273 5.210752 5.012164 57.404266 57.397261 57.397966 57.400325 57.393302 80.074088 80.074682 80.075723 80.076819 105.847321 105.846181 105.846042 105.843762 105.844469 7.851642409952D+02 PT1373.700S 2017-10-13T04:29:43.000+02:00 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 O O N N N N C C C C C H H H H H H -0.413579 -0.127908 -0.229490 -0.159161 -0.225602 -0.417093 -0.434117 -0.405153 -0.624252 -0.001002 0.175484 0.243381 0.181236 0.247426 0.342975 0.358782 0.381549 0.386203 0.344218 0.376103 0.00000 -14.08632 -14.07096 -14.07044 -14.03190 -10.07718 -10.06270 -10.06226 -10.05517 -10.05416 -1.03544 -1.00878 -1.00221 -0.99394 -0.97679 -0.93313 -0.88073 -0.86504 -0.84223 -0.71866 -0.64746 -0.63195 -0.60305 -0.56896 -0.54108 -0.52908 -0.51145 -0.50065 -0.49216 -0.46733 -0.44089 -0.42592 -0.41334 -0.40281 -0.39724 -0.39012 -0.37352 -0.36707 -0.36557 -0.31185 -0.28541 -0.27633 -0.27178 -0.26798 -0.26381 -0.25148 -0.24364 -0.23508 -0.11173 -0.08552 -0.02524 -0.00035 0.00914 0.03135 0.05187 0.06374 0.07864 0.08706 0.09656 0.10570 0.11604 0.12334 0.13607 0.16205 0.17882 0.19119 0.19405 0.20516 0.23309 0.23645 0.24633 0.27689 0.28865 0.29417 0.30053 0.31320 0.31945 0.33594 0.33926 0.34589 0.37236 0.39630 0.42615 0.44291 0.45065 0.45710 0.47097 0.47436 0.47875 0.49576 0.50465 0.52801 0.55046 0.56459 0.56848 0.58187 0.59528 0.64720 0.67658 0.70209 0.70952 0.72753 0.74804 0.75848 0.76527 0.76938 0.77293 0.79913 0.80146 0.81772 0.82375 0.83917 0.85421 0.86947 0.87624 0.89659 0.95152 0.96002 0.99981 1.01365 1.01776 1.07690 1.11047 1.13683 1.21257 1.24205 1.32319 1.37572 1.45530 1.59884 1.60508 1.63362 1.69958 1.71423 22.27820 22.35257 22.37971 22.47190 22.54239 31.39724 31.41959 31.43216 31.49084 41.47557 41.48625 41.49581 41.51659 41.53002 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|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 -18.82733 -18.79984 -18.79068 -18.78452 -18.75262 -14.08632 -14.07096 -14.07044 -14.03190 -10.07718 -10.06270 -10.06226 -10.05517 -10.05416 -1.03544 -1.00878 -1.00221 -0.99394 -0.97679 -0.93313 -0.88073 -0.86504 -0.84223 -0.71866 -0.64746 -0.63195 -0.60305 -0.56896 -0.54108 -0.52908 -0.51145 -0.50065 -0.49216 -0.46733 -0.44089 -0.42592 -0.41334 -0.40281 -0.39724 -0.39012 -0.37352 -0.36707 -0.36557 -0.31185 -0.28541 -0.27633 -0.27178 -0.26798 -0.26381 -0.25148 -0.24364 -0.23508 -0.11173 -0.08552 -0.02524 -0.00035 0.00914 0.03135 0.05187 0.06374 0.07864 0.08706 0.09656 0.10570 0.11604 0.12334 0.13607 0.16205 0.17882 0.19119 0.19405 0.20516 0.23309 0.23645 0.24633 0.27689 0.28865 0.29417 0.30053 0.31320 0.31945 0.33594 0.33926 0.34589 0.37236 0.39630 0.42615 0.44291 0.45065 0.45710 0.47097 0.47436 0.47875 0.49576 0.50465 0.52801 0.55046 0.56459 0.56848 0.58187 0.59528 0.64720 0.67658 0.70209 0.70952 0.72753 0.74804 0.75848 0.76527 0.76938 0.77293 0.79913 0.80146 0.81772 0.82375 0.83917 0.85421 0.86947 0.87624 0.89659 0.95152 0.96002 0.99981 1.01365 1.01776 1.07690 1.11047 1.13683 1.21257 1.24205 1.32319 1.37572 1.45530 1.59884 1.60508 1.63362 1.69958 1.71423 22.27820 22.35257 22.37971 22.47190 22.54239 31.39724 31.41959 31.43216 31.49084 41.47557 41.48625 41.49581 41.51659 41.53002 0.58056 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05617 -0.04540 -0.01408 -0.09485 -0.01127 -0.03421 0.01182 0.02634 -0.00688 0.03202 0.00340 0.00331 -0.00869 0.00109 0.01036 -0.00483 0.00535 -0.01442 -0.01158 -0.00244 0.00904 -0.00215 0.00322 0.01495 0.00262 0.00526 -0.01123 -0.04303 0.00731 0.00121 -0.00085 -0.00151 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.13233 0.85945 0.94361 0.91530 1.14132 1.33795 0.96921 0.36821 0.52223 0.24402 1.13257 0.85910 0.98389 0.84311 1.20721 1.07555 1.08179 0.39266 0.22079 0.36981 1.13252 0.85918 0.97291 0.86462 1.30664 1.03930 1.03233 0.45490 0.36595 0.23091 1.13255 0.85914 0.98063 0.84224 1.07599 1.22630 1.07262 0.29717 0.37038 0.34480 1.13253 0.85919 0.97597 0.84631 1.17725 1.05890 1.14264 0.35149 0.37166 0.34282 1.15911 0.83116 0.81796 0.73178 1.00747 0.98324 1.14109 0.16712 0.16520 0.37111 1.15916 0.83110 0.83178 0.71050 1.03655 0.98027 1.10705 0.22987 0.14370 0.36583 1.15919 0.83107 0.83404 0.72035 0.96796 1.11485 1.03541 0.08290 0.40658 0.23100 1.15910 0.83135 0.82730 0.71889 1.01759 1.14723 0.98756 0.24129 0.47870 0.21093 1.17445 0.81388 0.74177 0.55937 0.89779 0.85111 0.75508 0.11679 0.03898 0.02164 1.17453 0.81411 0.78999 0.23379 0.81855 0.89084 0.77737 0.10898 0.08175 0.15020 1.17452 0.81406 0.79009 0.24378 0.88096 0.75974 0.84814 0.03932 0.15515 0.05910 1.17449 0.81444 0.79610 0.11180 0.84928 0.84056 0.80479 0.10461 0.16523 0.13872 1.17451 0.81444 0.79527 0.12600 0.82945 0.79354 0.86230 0.11000 0.14171 0.10197 0.48255 0.16880 0.47896 0.15548 0.47757 0.14421 0.47211 0.13284 0.48771 0.16461 0.46835 0.14748 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 O O N N N N C C C C C H H H H H H -0.433621 -0.166480 -0.259251 -0.201818 -0.258753 -0.375243 -0.395805 -0.383350 -0.619961 0.029138 0.159887 0.235149 0.199976 0.250792 0.348653 0.365553 0.378221 0.395055 0.347685 0.384174 0.00000 -7.25481071e-01 -4.26524792e-01 9.89955734e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8440 -1.0841 0.2516 2.1538 -88.7978 -86.7070 -78.6818 -13.3741 -17.6920 -5.9557 -4.0689 -1.9782 6.0470 -13.3741 -17.6920 -5.9557 -38.7600 -103.8303 -4.2782 -18.6877 -10.1293 -52.0502 -20.4673 -13.9686 -9.8054 6.3049 -2899.9803 -604.9298 -439.4392 -351.3915 -467.4969 -87.0584 -97.3808 -183.5296 -64.7417 -573.0272 -533.1248 -173.5021 -107.8061 -42.3371 -66.9343 0 -788.4250195 9.071E-9 8.11E-5 -3.0251172,-1.4707132,4.4958304,-9.9433367,-13.1535516,-4.4279224 C01 [X(C5H6N4O5)] -0.7254811 -0.4265248 0.0989956 @ -0.000096731 -0.000021474 0.000038624 -0.000075333 -0.000222066 -0.000021391 0.000041910 -0.000027005 -0.000033503 0.000135454 0.000109000 0.000095189 -0.000039155 -0.000118669 -0.000014302 0.000068972 0.000046887 0.000014567 -0.000016836 0.000063430 0.000021991 -0.000030592 -0.000084183 0.000018455 -0.000033368 -0.000105733 0.000007840 0.000042429 0.000014779 -0.000015161 0.000115850 0.000253641 0.000010076 -0.000045041 -0.000024415 0.000051676 -0.000157514 -0.000162902 -0.000130359 0.000045631 0.000268718 -0.000033839 -0.000015313 -0.000018763 0.000014118 -0.000018328 -0.000020061 -0.000004013 0.000029851 -0.000012843 -0.000006204 0.000036978 0.000004746 -0.000025169 0.000008319 0.000007497 0.000010168 0.000002816 0.000049416 0.000001238 196.07729999999992 AuxInfo=1/0/N:12,11,14,13,10,9,8,7,6,3,2,5,4,1/CRV:1.3,2.3,3.3,4.3,10.1,11.1,12.1,13.1/rA:20OO1O1O1O1NNNNCC3C3C3C3HHHHHH/rB:;;;;;;;;s1s6;s2s7s10;s3s8s10;s4s6s7;s5s8s9;s6;s7;s1;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000186865 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H6N4O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.07729999999992 0 1 AuxInfo=1/0/N:12,11,14,13,10,9,8,7,6,3,2,5,4,1/CRV:1.3,2.3,3.3,4.3,10.1,11.1,12.1,13.1/rA:20OO1O1O1O1NNNNCC3C3C3C3HHHHHH/rB:;;;;;;;;s1s6;s2s7s10;s3s8s10;s4s6s7;s5s8s9;s6;s7;s1;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25803.inp" -scrdir="/scratch/" chk=000186865-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 000186865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 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| 0.000301 0.000088 0.010551 0.004628 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.566109e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 917.9880105607 152 360 152 52 52 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 0 196.07729999999992 AuxInfo=1/0/N:12,11,14,13,10,9,8,7,6,3,2,5,4,1/CRV:1.3,2.3,3.3,4.3,10.1,11.1,12.1,13.1/rA:20OO1O1O1O1NNNNCC3C3C3C3HHHHHH/rB:;;;;;;;;s1s6;s2s7s10;s3s8s10;s4s6s7;s5s8s9;s6;s7;s1;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.048514 0.000000 3.570257 3.922520 0.000000 4.653589 4.714327 4.417116 0.000000 4.561546 5.382081 4.255435 8.170454 0.000000 2.449398 3.567154 2.834186 2.384097 5.975273 0.000000 3.467533 2.380257 3.701167 2.390316 6.764219 2.252330 0.000000 2.585358 3.574828 2.354278 5.849893 2.332780 3.664568 4.521680 0.000000 4.890195 5.331317 2.734119 7.131315 2.347604 5.275468 6.079517 2.375256 0.000000 1.454753 2.525616 2.452141 3.595459 4.776483 1.452297 2.368233 2.468061 4.418847 0.000000 2.518099 1.247781 3.220709 3.551314 5.536226 2.357545 1.390600 3.385207 5.170676 1.583864 0.000000 2.408939 3.182702 1.268498 4.552313 3.632863 2.503162 3.440494 1.373764 2.875113 1.561699 2.580783 0.000000 3.508076 3.571184 3.535090 1.246173 7.029708 1.398395 1.434282 4.700287 6.163479 2.388824 2.361034 3.453864 0.000000 3.988678 4.717565 3.013986 7.083628 1.258953 4.977898 5.800358 1.447897 1.371297 3.876970 4.684285 2.537321 5.986832 0.000000 2.938597 4.523894 2.956517 2.703468 6.137553 1.019717 3.211950 3.936631 5.318400 2.182036 3.339539 2.819852 2.106928 5.125476 0.000000 4.398821 2.757842 4.520470 2.710207 7.575259 3.224038 1.020705 5.402690 6.854419 3.364219 2.143264 4.357263 2.155119 6.625777 4.142659 0.000000 0.990515 3.139123 4.394902 4.601326 5.439928 2.713790 3.429256 3.536330 5.858410 2.028935 2.654266 3.294594 3.529681 4.937081 3.295403 4.259860 0.000000 2.092956 3.457522 3.233431 6.116488 2.493212 3.850443 4.660270 1.027333 3.280833 2.536308 3.410150 2.055822 4.918846 2.097924 4.199640 5.537544 2.958249 0.000000 5.852509 6.229562 3.679565 8.095452 2.588236 6.280624 7.057952 3.302366 1.017514 5.433814 6.146468 3.892567 7.155578 2.049625 6.283620 7.800809 6.822422 4.122163 0.000000 4.785825 5.102932 1.946873 6.351930 3.250578 4.693463 5.488313 2.534590 1.027611 4.042050 4.767547 2.495955 5.474234 2.088546 4.707159 6.243080 5.731136 3.551370 1.790372 0.000000 C5H6N4O5 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 0 196.07729999999992 AuxInfo=1/0/N:12,11,14,13,10,9,8,7,6,3,2,5,4,1/CRV:1.3,2.3,3.3,4.3,10.1,11.1,12.1,13.1/rA:20OO1O1O1O1NNNNCC3C3C3C3HHHHHH/rB:;;;;;;;;s1s6;s2s7s10;s3s8s10;s4s6s7;s5s8s9;s6;s7;s1;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 1.4202102 0.4021429 0.3702743 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= 4254 LenP2D= 14813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.18D-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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -787.962547377659 -787.224842096901 0.737705280759 -787.927234575980 -0.702392479079 -788.414462341947 -0.487227765968 -788.407996617037 0.006465724911 -788.409958089443 -0.001961472407 -788.424834046404 -0.014875956961 -788.425063772838 -0.000229726433 -788.425067370530 -0.000003597692 -788.425072657024 -0.000005286494 -788.425022418357 0.000050238667 -788.425021985874 0.000000432483 -788.425022680667 -0.000000694793 -788.425022720490 -0.000000039823 -788.425022748264 -0.000000027774 -788.425022749457 -0.000000001193 -788.425022749647 -0.000000000190 -788.425022749660 -0.000000000013 -788.425022749660 0.000000000000 -788.425022750 19 7.851642969474e+02 -3.684769950497e+03 1.193192620239e+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=69407900. 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= 8.25D-15 1.59D-09 XBig12= 2.20D+02 5.88D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.25D-15 1.59D-09 XBig12= 7.86D+01 1.35D+00. 60 vectors produced by pass 2 Test12= 8.25D-15 1.59D-09 XBig12= 2.69D-01 5.85D-02. 60 vectors produced by pass 3 Test12= 8.25D-15 1.59D-09 XBig12= 2.00D-04 1.35D-03. 56 vectors produced by pass 4 Test12= 8.25D-15 1.59D-09 XBig12= 7.91D-08 3.28D-05. 13 vectors produced by pass 5 Test12= 8.25D-15 1.59D-09 XBig12= 6.65D-12 3.27D-07. 3 vectors produced by pass 6 Test12= 8.25D-15 1.59D-09 XBig12= 2.20D-15 7.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 312 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.458 17.886 92.283 3.147 2.117 67.379 231.312 80.579 208.954 12.832 10.303 118.865 (Enter /mnt/data/applications/G09/g09/l716.exe) PT705.500S 2017-10-13T04:32:45.000+02:00 -18.82734 -18.79984 -18.79068 -18.78452 -18.75261 -14.08631 -14.07096 -14.07043 -14.03192 -10.07718 -10.06270 -10.06225 -10.05516 -10.05417 -1.03544 -1.00878 -1.00221 -0.99394 -0.97679 -0.93313 -0.88073 -0.86504 -0.84223 -0.71866 -0.64746 -0.63194 -0.60305 -0.56896 -0.54108 -0.52908 -0.51145 -0.50065 -0.49216 -0.46733 -0.44089 -0.42592 -0.41334 -0.40281 -0.39724 -0.39012 -0.37352 -0.36707 -0.36557 -0.31185 -0.28541 -0.27633 -0.27178 -0.26798 -0.26381 -0.25148 -0.24365 -0.23508 -0.11173 -0.08552 -0.02524 -0.00035 0.00914 0.03134 0.05187 0.06372 0.07865 0.08706 0.09656 0.10570 0.11604 0.12334 0.13606 0.16206 0.17882 0.19117 0.19401 0.20514 0.23308 0.23642 0.24626 0.27686 0.28865 0.29413 0.30054 0.31319 0.31945 0.33594 0.33923 0.34591 0.37235 0.39630 0.42613 0.44292 0.45065 0.45711 0.47098 0.47436 0.47876 0.49577 0.50464 0.52804 0.55048 0.56459 0.56850 0.58189 0.59529 0.64720 0.67659 0.70207 0.70953 0.72753 0.74800 0.75847 0.76528 0.76937 0.77292 0.79915 0.80146 0.81773 0.82375 0.83916 0.85424 0.86947 0.87625 0.89656 0.95154 0.96001 0.99980 1.01366 1.01776 1.07695 1.11048 1.13682 1.21259 1.24200 1.32319 1.37573 1.45529 1.59885 1.60505 1.63363 1.69956 1.71423 22.27820 22.35257 22.37971 22.47191 22.54239 31.39724 31.41958 31.43217 31.49084 41.47556 41.48625 41.49581 41.51659 41.53002 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 O O N N N N C C C C C H H H H H H -0.433646 -0.166521 -0.259174 -0.201757 -0.258767 -0.375232 -0.395768 -0.383169 -0.619874 0.029161 0.160073 0.234882 0.199816 0.250649 0.348651 0.365552 0.378230 0.395002 0.347695 0.384197 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 O O N N N N C C C C C -0.055416 -0.166521 -0.259174 -0.201757 -0.258767 -0.026581 -0.030216 0.011833 0.112018 0.029161 0.160073 0.234882 0.199816 0.250649 0.00000 -7.41640361e-01 -1.44180559e-01 3.83732309e-01 1.33457576e+02 1.78861261e+01 9.22829155e+01 3.14717647e+00 2.11694194e+00 6.73790813e+01 -11.2644 -7.7608 -0.0009 -0.0007 -0.0001 2.0360 27.3934 54.6713 75.8090 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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