Gaussian 09 GINC-KIMIK2075 CBGUSER 000069121 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.0886999999999 0 1 AuxInfo=1/0/N:13,12,10,11,9,8,15,14,7,2,4,1,3,5,6/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1,15.1/rA:20OOO1O1O1O1NC3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;;s8;s8;s7s10;s9;s11s12;s1s3s8;s2s4s9;s10;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6725.inp" -scrdir="/scratch/" chk=000069121.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000069121 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 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 2 3 4 5 6 7 8 8 8 9 9 10 10 11 12 12 13 14 19 15 20 14 15 7 7 11 9 10 14 12 15 11 16 13 13 17 18 1.3601 0.981 1.3602 0.981 1.2337 1.2337 1.2547 1.2546 1.4201 1.3949 1.395 1.4573 1.3948 1.4572 1.3948 1.088 1.3948 1.3949 1.087 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 5 5 6 9 9 10 8 8 12 8 8 11 7 7 10 9 9 13 11 11 12 1 1 3 2 2 4 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 19 20 6 11 11 10 14 14 12 15 15 11 16 16 10 13 13 13 17 17 12 18 18 3 8 8 4 9 9 111.8473 111.8596 122.0418 118.9714 118.9869 119.9938 121.2468 118.7593 120.0042 121.3108 118.685 120.0047 118.6554 121.34 120.0259 119.9777 119.9964 119.9934 121.8025 118.1987 120.0076 122.0047 117.9875 122.3209 112.3661 125.3129 122.3231 112.3684 125.3085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 20 20 5 5 6 6 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 12 12 8 8 16 16 7 7 10 10 9 9 17 17 1 1 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 15 15 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 11 11 11 11 13 13 13 13 13 13 13 13 3 8 4 9 10 13 10 13 12 15 12 15 11 16 11 16 1 3 1 3 13 17 13 17 2 4 2 4 7 13 7 13 12 18 12 18 11 18 11 18 -0.0514 -179.9936 -0.0445 -179.9814 -179.955 0.001 0.025 179.981 0.0049 179.9534 -179.8914 0.0572 -0.0098 -179.9763 179.8891 -0.0775 -90.1645 89.8953 89.938 -90.0022 0.0049 179.1443 -179.945 -0.8057 149.9924 -29.9423 -30.0584 150.007 179.9608 0.0049 -0.0736 179.9705 -179.9511 0.2224 0.0049 -179.8216 -0.0098 179.8236 -179.1799 0.6536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 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= 5050 NPrTT= 26895 LenC2= 4586 LenP2D= 15980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.25D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00870 0.01188 0.01928 0.01939 0.01968 0.02104 0.02151 0.02162 0.02167 0.02213 0.02222 0.02257 0.03520 0.05684 0.06269 0.09807 0.13821 0.15889 0.15976 0.16026 0.16246 0.21188 0.22385 0.23644 0.24347 0.24781 0.24936 0.24997 0.25067 0.25136 0.25388 0.26244 0.30934 0.33647 0.35056 0.35172 0.35222 0.37172 0.38648 0.42473 0.43517 0.45792 0.46553 0.47999 0.49490 0.50556 0.50826 0.51261 0.51845 0.73239 0.81519 0.87763 0.89669 RFO step: Lambda=-1.21266249D-07. 1 2 3 0.00188323 0.00000342 0.00000000 0.00000282 0.00000013 0.00000013 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 D37 D38 D39 D40 2.63292 1.88060 2.64365 1.88043 2.36021 2.36202 2.43723 2.43518 2.81535 2.69380 2.66655 2.84069 2.67925 2.83096 2.66067 2.06591 2.66360 2.65888 2.06473 2.06494 1.91556 1.90694 2.17328 2.05305 2.05685 2.08969 2.16224 2.03092 2.08936 2.11036 2.07846 2.07823 2.10795 2.09696 2.07356 2.07565 2.13395 2.10948 2.07203 2.10158 2.06461 2.08940 2.12910 2.15456 1.94656 2.17845 2.13891 1.94772 2.19539 -0.13403 3.09499 0.00840 3.10083 3.14007 -0.00787 -0.00205 3.13319 -0.04935 2.98388 3.06325 -0.18671 0.03841 -3.11303 -3.07632 0.05543 -0.82658 2.40387 2.28691 -0.76582 0.02400 -3.13214 -3.01121 0.11584 2.73470 -0.45798 -0.51459 2.57591 3.13291 -0.00211 0.00110 -3.13392 3.12509 -0.00390 -0.02309 3.13112 0.01178 3.14046 -3.11503 0.01365 -0.00005 0.00000 0.00011 0.00001 0.00007 0.00003 -0.00007 -0.00007 0.00012 -0.00004 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00005 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 0.00008 -0.00005 0.00001 -0.00006 -0.00008 -0.00010 0.00010 -0.00007 0.00004 -0.00017 0.00008 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00002 -0.00006 0.00006 -0.00002 -0.00004 -0.00001 0.00009 -0.00008 -0.00001 0.00001 -0.00006 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00004 -0.00005 0.00008 0.00000 0.00002 -0.00005 -0.00008 0.00000 0.00008 -0.00052 -0.00027 0.00014 0.00020 -0.00007 -0.00007 -0.00033 -0.00033 -0.00050 -0.00106 -0.00074 -0.00130 0.00051 0.00027 0.00073 0.00048 0.00191 0.00216 0.00168 0.00193 0.00013 -0.00002 0.00068 0.00052 -0.00013 -0.00007 -0.00068 -0.00062 -0.00015 -0.00015 0.00010 0.00009 -0.00022 -0.00007 -0.00021 -0.00007 0.00022 0.00007 0.00038 0.00023 -0.00006 0.00003 0.00033 0.00006 0.00012 -0.00001 -0.00009 -0.00010 0.00041 -0.00001 0.00007 -0.00005 0.00001 0.00006 -0.00012 0.00003 0.00007 -0.00006 0.00003 0.00001 0.00008 -0.00012 0.00009 -0.00009 -0.00001 0.00002 0.00004 -0.00007 0.00001 -0.00003 0.00001 -0.00003 -0.00010 0.00013 -0.00001 0.00000 0.00001 -0.00004 -0.00004 0.00008 0.00004 0.00004 -0.00008 -0.00008 0.00000 0.00009 0.00001 -0.00022 0.00019 0.00051 0.00033 -0.00026 -0.00059 -0.00138 -0.00138 -0.00110 -0.00109 0.00026 0.00011 0.00002 -0.00013 -0.00033 -0.00008 -0.00010 0.00015 0.00254 0.00237 0.00230 0.00213 -0.00002 0.00008 0.00013 0.00023 -0.00192 -0.00227 -0.00207 -0.00242 0.00015 0.00015 -0.00009 -0.00010 0.00009 0.00004 0.00010 0.00004 -0.00016 -0.00010 -0.00026 -0.00020 -0.00011 -0.00002 0.00041 0.00001 0.00013 -0.00007 -0.00018 -0.00020 0.00050 -0.00008 0.00010 -0.00022 0.00010 0.00005 -0.00013 0.00003 0.00005 -0.00004 0.00000 0.00002 0.00006 -0.00018 0.00015 -0.00011 -0.00004 0.00001 0.00013 -0.00015 0.00000 -0.00002 -0.00005 -0.00003 -0.00013 0.00016 -0.00002 -0.00002 0.00004 -0.00003 -0.00006 0.00009 0.00000 -0.00001 0.00001 -0.00007 0.00002 0.00004 -0.00007 -0.00022 0.00028 -0.00001 0.00006 -0.00012 -0.00039 -0.00145 -0.00144 -0.00143 -0.00142 -0.00024 -0.00095 -0.00073 -0.00143 0.00019 0.00019 0.00063 0.00063 0.00444 0.00453 0.00398 0.00406 0.00012 0.00006 0.00081 0.00075 -0.00205 -0.00234 -0.00275 -0.00304 0.00000 -0.00001 0.00001 0.00000 -0.00013 -0.00004 -0.00012 -0.00003 0.00006 -0.00003 0.00012 0.00003 2.63282 1.88058 2.64406 1.88044 2.36033 2.36195 2.43705 2.43498 2.81585 2.69371 2.66665 2.84047 2.67934 2.83101 2.66054 2.06594 2.66365 2.65883 2.06473 2.06496 1.91562 1.90676 2.17343 2.05295 2.05681 2.08970 2.16236 2.03077 2.08936 2.11034 2.07841 2.07820 2.10783 2.09712 2.07354 2.07563 2.13399 2.10945 2.07196 2.10168 2.06461 2.08939 2.12911 2.15448 1.94658 2.17850 2.13884 1.94750 2.19567 -0.13404 3.09506 0.00828 3.10044 3.13862 -0.00931 -0.00348 3.13178 -0.04959 2.98293 3.06252 -0.18814 0.03860 -3.11284 -3.07569 0.05606 -0.82214 2.40840 2.29089 -0.76176 0.02412 -3.13208 -3.01040 0.11659 2.73265 -0.46032 -0.51734 2.57288 3.13292 -0.00211 0.00111 -3.13392 3.12496 -0.00394 -0.02320 3.13109 0.01184 3.14043 -3.11491 0.01368 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000026 0.007697 0.001883 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.546950e-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 2 3 4 5 6 7 8 8 8 9 9 10 10 11 12 12 13 14 19 15 20 14 15 7 7 11 9 10 14 12 15 11 16 13 13 17 18 1.3933 0.9952 1.399 0.9951 1.249 1.2499 1.2897 1.2886 1.4898 1.4255 1.4111 1.5032 1.4178 1.4981 1.408 1.0932 1.4095 1.407 1.0926 1.0927 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 15 5 5 6 9 9 10 8 8 12 8 8 11 7 7 10 9 9 13 11 11 12 1 1 3 2 2 4 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 19 20 6 11 11 10 14 14 12 15 15 11 16 16 10 13 13 13 17 17 12 18 18 3 8 8 4 9 9 109.7534 109.2594 124.5198 117.6313 117.8489 119.7302 123.887 116.3634 119.7114 120.9147 119.0869 119.0737 120.7769 120.1469 118.8063 118.9262 122.2665 120.8644 118.7183 120.4119 118.2935 119.7138 121.9885 123.447 111.5296 124.8162 122.5504 111.596 125.7866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 19 19 20 20 5 5 6 6 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 12 12 8 8 16 16 7 7 10 10 9 9 17 1 1 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 14 14 15 15 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 11 11 11 11 13 13 13 13 13 13 13 3 8 4 9 10 13 10 13 12 15 12 15 11 16 11 16 1 3 1 3 13 17 13 17 2 4 2 4 7 13 7 13 12 18 12 18 11 18 11 -7.6791 177.3301 0.4816 177.6647 179.913 -0.4508 -0.1174 179.5188 -2.8275 170.9636 175.5112 -10.6977 2.2008 -178.3633 -176.26 3.1758 -47.3595 137.7318 131.0304 -43.8782 1.3751 -179.4581 -172.5298 6.637 156.6867 -26.2403 -29.484 147.5889 179.5027 -0.1208 0.0632 -179.5602 179.0543 -0.2233 -1.3227 179.3997 0.6748 179.9351 -178.4779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.0886999999999 AuxInfo=1/0/N:13,12,10,11,9,8,15,14,7,2,4,1,3,5,6/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1,15.1/rA:20OOO1O1O1O1NC3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;;s8;s8;s7s10;s9;s11s12;s1s3s8;s2s4s9;s10;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.460070 0.000000 2.272961 4.822466 0.000000 3.368127 2.273060 2.979933 0.000000 6.602236 6.796006 6.737362 7.282573 0.000000 5.539016 7.153779 5.634738 7.031242 2.195178 0.000000 5.489632 6.294427 5.608352 6.471615 1.254733 1.254626 0.000000 2.341380 3.589881 2.392503 2.955752 4.721513 4.122455 3.714588 0.000000 3.208460 2.341412 3.287284 2.392422 4.940814 4.941558 4.209859 1.394889 0.000000 3.174188 4.713614 3.253216 4.328513 3.569935 2.728265 2.438108 1.394956 2.416001 0.000000 4.413634 4.913680 4.530233 5.071644 2.305908 2.306000 1.420104 2.416035 2.789755 1.394775 0.000000 4.438369 2.721729 4.554837 3.565014 4.121204 4.721601 3.714206 2.416033 1.394847 2.789747 2.416065 0.000000 4.928637 4.091321 5.060019 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0.10736 0.04123 -0.70092 0.28276 -0.12608 0.27402 0.61591 0.06027 0.04165 0.18561 -0.06737 -0.05540 0.00012 0.45247 0.32731 -0.06605 -0.08467 0.43089 0.03052 -0.00439 -0.00375 0.00342 0.00438 -0.00331 0.00391 0.00830 -0.00124 -0.00134 -0.02510 -0.00570 -0.00467 -0.01259 0.00653 -0.00103 0.00043 0.00004 0.00004 0.00005 0.00005 -0.00006 0.00015 -0.00164 0.00060 0.00028 0.00154 0.00015 0.00038 0.00041 0.00067 -0.00155 0.00544 -0.00136 -0.00029 0.00676 -0.00088 -0.00776 0.00810 -0.00604 0.02520 -0.01683 -0.07095 0.00146 -0.03684 -0.06106 0.00163 0.02304 0.03815 -0.00080 -0.01362 -0.02369 -0.00927 0.02621 0.01887 0.03310 0.00882 0.00700 0.03134 -0.07697 0.02393 -0.00837 -0.00734 0.00635 0.02859 0.01557 -0.00541 -0.01495 0.00118 0.01401 0.02307 0.02852 0.04461 -0.03176 0.14691 1.21733 -0.54045 -0.28771 -0.15830 -0.01689 0.30555 -0.74493 -0.03145 0.29473 0.42656 -0.21072 -0.30904 -0.15113 0.20819 0.36195 -0.09579 -0.08173 -0.37828 -0.23669 -0.22568 -0.26558 0.47364 0.29748 -0.13089 -0.12484 -0.03615 -0.04318 -0.29602 -0.05648 0.09258 -0.14998 -0.10766 0.35110 -0.39344 -0.23268 0.04594 0.27880 0.11469 0.22142 -0.03385 0.31480 0.00950 -0.03320 -0.10302 -0.01741 0.06333 0.16731 0.10611 -0.07542 -0.06610 -0.11950 0.05240 0.15025 -0.07383 -0.24625 -0.22427 -0.04672 0.09770 -0.76364 -0.84120 0.32649 -1.24914 0.09275 -0.01815 -0.41559 0.36236 0.19502 -0.00772 -0.63930 0.92249 -0.73784 -0.40172 -0.30630 0.68440 -0.06831 0.18348 0.14025 -0.10308 -0.18115 -0.01561 -0.13990 -0.07758 0.04058 -0.00294 -0.35015 -0.01199 -0.03464 0.04698 -0.05773 -0.05444 0.03516 -0.04280 -0.00608 0.02080 -0.00870 -0.01186 -0.00561 -0.00626 0.00675 -0.00483 -0.00013 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13230 0.85943 0.95377 0.86576 1.17835 1.15552 1.13952 0.40045 0.37326 0.33027 1.13227 0.85946 0.94999 0.87325 1.11641 1.12602 1.23693 0.31706 0.32997 0.46749 1.13254 0.85912 0.98016 0.85727 1.09296 1.12799 1.15448 0.34766 0.34063 0.29641 1.13251 0.85915 0.97560 0.86323 1.17707 1.17168 1.03646 0.29869 0.35500 0.34212 1.13268 0.85887 0.98703 0.92185 1.17335 1.10725 1.03632 0.32764 0.28595 0.35738 1.13268 0.85887 0.98730 0.92079 1.34237 0.93904 1.03547 0.42072 0.19263 0.35640 1.15951 0.83051 0.89761 0.58328 1.02481 0.96585 0.98372 0.16599 0.05660 0.30492 1.17424 0.81376 0.76262 0.36809 0.93580 0.92067 0.79609 -0.12801 -0.18576 0.19476 1.17427 0.81379 0.76158 0.43639 0.91502 0.93745 0.79328 -0.02814 -0.14246 0.20944 1.17432 0.81394 0.75473 0.58335 0.92009 0.97154 0.74749 0.12803 0.22515 0.20178 1.17429 0.81394 0.77344 0.28573 0.81246 0.96599 0.84328 -0.06589 -0.24764 0.21192 1.17436 0.81395 0.75627 0.55346 0.92438 0.96381 0.74044 0.00255 0.14892 0.21416 1.17435 0.81400 0.75623 0.56347 0.95465 0.93845 0.73803 0.13060 0.10734 0.20466 1.17450 0.81379 0.80556 0.24315 0.82318 0.85470 0.81581 0.17864 0.17651 0.07038 1.17450 0.81379 0.80580 0.20391 0.93811 0.79616 0.76290 0.15098 0.10767 0.14204 0.50747 0.18376 0.51247 0.20417 0.50911 0.19181 0.47485 0.12992 0.47434 0.12951 -3.4082 2.7116 2.0095 4.7965 -99.1761 -73.5194 -87.5247 -3.3275 -8.6547 -6.4977 -12.4360 13.2207 -0.7847 -3.3275 -8.6547 -6.4977 -115.4174 4.8021 -2.8062 -35.3280 30.3589 29.4054 9.1685 0.6388 15.3593 14.8546 -3017.0576 -962.5434 -196.6372 -100.2441 -97.0251 12.7980 -58.5387 3.6563 -1.2719 -527.4393 -467.6856 -218.5986 -23.6277 -52.8665 -1.0973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.0886999999999 AuxInfo=1/0/N:13,12,10,11,9,8,15,14,7,2,4,1,3,5,6/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1,15.1/rA:20OOO1O1O1O1NC3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;;s8;s8;s7s10;s9;s11s12;s1s3s8;s2s4s9;s10;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.052115 0.000000 2.327960 5.445527 0.000000 2.855112 2.324016 3.755842 0.000000 7.011278 6.945873 6.552434 7.374218 0.000000 6.104162 7.331636 5.153494 7.107566 2.282028 0.000000 5.939105 6.459892 5.329034 6.560222 1.289725 1.288640 0.000000 2.395448 3.694103 2.442029 3.011466 4.809315 4.182468 3.788101 0.000000 2.982387 2.396676 3.648894 2.448775 5.023692 5.023735 4.292365 1.425495 0.000000 3.522125 4.838068 2.977115 4.376353 3.646924 2.771828 2.494672 1.411076 2.453208 0.000000 4.683365 5.005369 4.360507 5.101298 2.380170 2.381977 1.489817 2.429890 2.802593 1.407966 0.000000 4.311217 2.779072 4.854013 3.633237 4.177207 4.799398 3.780094 2.458777 1.417796 2.828632 2.417947 0.000000 5.026139 4.179286 5.157556 4.834145 2.771235 3.650193 2.497534 2.846440 2.456949 2.467395 1.409516 1.407016 0.000000 1.393284 4.333407 1.248968 2.949896 6.110031 5.054737 4.968174 1.503230 2.584812 2.476833 3.777449 3.864791 4.346210 0.000000 2.989097 1.398961 4.088653 1.249927 6.477923 6.487753 5.781959 2.543728 1.498077 3.826820 4.293580 2.513852 3.812175 3.042691 0.000000 3.802345 5.819064 2.753726 5.087957 3.978347 2.435385 2.699007 2.182893 3.450716 1.093234 2.173384 3.921704 3.450935 2.670042 4.717642 0.000000 5.014600 2.419926 5.778357 3.874363 4.846496 5.775005 4.668438 3.441297 2.166249 3.921017 3.416703 1.092610 2.174836 4.745091 2.697142 5.014138 0.000000 6.089525 4.844164 6.226981 5.775166 2.427703 3.973906 2.695213 3.938766 3.457961 3.447141 2.169708 2.191502 1.092720 5.437401 4.701080 4.337079 2.539057 0.000000 0.995169 4.814910 2.423926 3.343039 7.877523 6.790244 6.753046 3.263957 3.919493 4.312611 5.561269 5.279286 5.986290 1.966934 3.757146 4.415093 5.965610 7.058588 0.000000 4.457346 0.995081 5.925155 2.402428 7.919610 8.259746 7.418094 4.464695 3.260268 5.696722 5.952726 3.744103 5.150054 4.878064 1.966118 6.633694 3.323730 5.800414 5.074459 0.000000 0.9918459 0.3979681 0.2963750 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= 155 155 155 155 155 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 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= 5050 NPrTT= 26895 LenC2= 4571 LenP2D= 15878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.75D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -812.468884345865 -812.478319161541 -0.009434815676 -809.741491054817 2.736828106724 -812.572225193016 -2.830734138199 -812.811423184814 -0.239197991799 -812.591270484726 0.220152700088 -812.829538492450 -0.238268007724 -812.810070462229 0.019468030221 -812.897192241030 -0.087121778801 -812.907390623264 -0.010198382234 -812.908368709414 -0.000978086150 -812.908439757581 -0.000071048166 -812.908446859208 -0.000007101628 -812.908382605976 0.000064253232 -812.908382065244 0.000000540732 -812.908382721181 -0.000000655937 -812.908382805849 -0.000000084668 -812.908382846692 -0.000000040843 -812.908382872956 -0.000000026264 -812.908382873967 -0.000000001010 -812.908382874029 -0.000000000062 -812.908382874023 0.000000000006 -812.908382874 22 8.105851813357e+02 -3.836690076073e+03 1.248017511677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 402653184 MDV= 319602235 LenX= 319602235 LenY= 319576194 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34087889e+00 1.06682893e+00 7.90586449e-01 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 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 0.004749575 0.005364649 0.028758574 0.008267003 0.025372317 0.012498036 -0.003538618 -0.013795870 -0.021240837 -0.023072276 -0.018556555 -0.010016151 0.026463445 0.042902688 -0.001356880 0.006784046 -0.050305476 0.001768303 0.007670174 -0.002066690 0.000217435 0.013773033 0.004755319 0.000601878 0.002648179 0.011140095 0.002494535 -0.000161083 -0.014823962 0.000259505 -0.029162813 0.006308694 -0.000705302 0.011698156 0.007876574 -0.001084267 0.003779547 0.017916325 -0.001417297 -0.014112834 -0.010472177 -0.009029925 -0.003796869 -0.002701115 -0.000350158 0.005583494 -0.002006988 0.000455978 -0.005233376 0.001834451 0.001295266 0.007191432 -0.001055910 0.000050109 -0.008457824 -0.008810792 -0.001663275 -0.011072392 0.001124426 -0.001535529 0.050305476 0.013767389 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -812.928846137283 -812.928970063969 -0.000123926686 -812.928966801644 0.000003262325 -812.928971147056 -0.000004345412 -812.928970852873 0.000000294183 -812.928971164952 -0.000000312079 -812.928971589569 -0.000000424617 -812.928971590212 -0.000000000643 -812.928971590343 -0.000000000131 -812.928971590340 0.000000000003 -812.928971590345 -0.000000000005 -812.928971590 11 8.095096077360e+02 -3.801058127258e+03 1.230972992869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 402653184 MDV= 319602235 LenX= 319602235 LenY= 319576194 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.839781 -18.831016 -18.820465 -18.820280 -18.796335 -18.789903 -14.230964 -10.070894 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3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O N C C C C C C C C H H H H H -0.388641 -0.408869 -0.189219 -0.211515 -0.188330 -0.186268 0.027205 0.347727 0.129388 -0.520420 0.432491 -0.292291 -0.381771 0.043775 0.104138 0.308770 0.283369 0.299082 0.395225 0.396155 0.00000 -18.78990 -14.23096 -10.07089 -10.06549 -10.00417 -9.98239 -9.98036 -9.96670 -9.96574 -9.96298 -1.13035 -1.04721 -1.03916 -0.97553 -0.96711 -0.96030 -0.85050 -0.78005 -0.74781 -0.69313 -0.65078 -0.60857 -0.59118 -0.56087 -0.52521 -0.50118 -0.48876 -0.48179 -0.47007 -0.45050 -0.44494 -0.43747 -0.43303 -0.42115 -0.41039 -0.40412 -0.37737 -0.37148 -0.36592 -0.35164 -0.30824 -0.29380 -0.29108 -0.28758 -0.28344 -0.27554 -0.26319 -0.25773 -0.25432 -0.16324 -0.11920 -0.09881 -0.05705 -0.03364 0.01292 0.02346 0.04023 0.06140 0.08729 0.11291 0.11584 0.12154 0.13768 0.13993 0.15343 0.16943 0.18455 0.19290 0.20546 0.22747 0.23558 0.24093 0.25790 0.26129 0.26949 0.28101 0.29882 0.31261 0.32504 0.33247 0.33802 0.34376 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128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83978 -18.83102 -18.82047 -18.82028 -18.79634 -18.78990 -14.23096 -10.07089 -10.06549 -10.00417 -9.98239 -9.98036 -9.96670 -9.96574 -9.96298 -1.13035 -1.04721 -1.03916 -0.97553 -0.96711 -0.96030 -0.85050 -0.78005 -0.74781 -0.69313 -0.65078 -0.60857 -0.59118 -0.56087 -0.52521 -0.50118 -0.48876 -0.48179 -0.47007 -0.45050 -0.44494 -0.43747 -0.43303 -0.42115 -0.41039 -0.40412 -0.37737 -0.37148 -0.36592 -0.35164 -0.30824 -0.29380 -0.29108 -0.28758 -0.28344 -0.27554 -0.26319 -0.25773 -0.25432 -0.16324 -0.11920 -0.09881 -0.05705 -0.03364 0.01292 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9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13236 0.85937 0.95458 0.88996 1.10120 1.18558 1.15949 0.31807 0.40871 0.39941 1.13236 0.85938 0.95313 0.89362 1.09914 1.10720 1.24019 0.31923 0.34102 0.48022 1.13256 0.85912 0.97904 0.86489 1.17750 1.08871 1.10113 0.41673 0.25579 0.33894 1.13256 0.85911 0.97880 0.86388 1.17199 1.16584 1.03028 0.31069 0.36379 0.33953 1.13277 0.85880 0.99304 0.93049 1.18178 1.06595 1.03507 0.34453 0.28428 0.36645 1.13277 0.85880 0.99379 0.92996 1.34085 0.90947 1.03163 0.42885 0.19753 0.36307 1.15966 0.83047 0.89528 0.64457 1.00122 0.94546 0.96200 0.17445 0.05158 0.31038 1.17433 0.81383 0.75569 0.46402 0.91797 0.90228 0.78615 -0.09972 -0.17823 0.20478 1.17436 0.81384 0.75809 0.48120 0.89627 0.92409 0.77882 -0.05221 -0.17203 0.21350 1.17437 0.81392 0.75516 0.60334 0.91466 0.97062 0.73195 0.15022 0.19438 0.19629 1.17442 0.81395 0.77175 0.35597 0.78277 0.95502 0.83009 -0.07133 -0.25211 0.22116 1.17439 0.81399 0.75595 0.57220 0.91540 0.95813 0.73556 0.00049 0.14802 0.21696 1.17439 0.81402 0.75705 0.57127 0.94857 0.93149 0.73302 0.12273 0.10134 0.20652 1.17461 0.81384 0.80455 0.25987 0.79535 0.88272 0.76792 0.15415 0.13868 0.10682 1.17461 0.81385 0.80437 0.24751 0.91423 0.78116 0.75063 0.14538 0.10263 0.14319 0.50139 0.17782 0.50892 0.20514 0.50471 0.19796 0.46983 0.13697 0.46994 0.13611 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 O N C C C C C C C C H H H H H -0.408743 -0.425493 -0.214398 -0.216470 -0.193157 -0.186725 0.024924 0.258885 0.184076 -0.504898 0.418333 -0.291081 -0.360382 0.101488 0.122430 0.320792 0.285933 0.297326 0.393201 0.393957 0.00000 -1.51195024e+00 1.28391302e+00 7.12224334e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8430 3.2634 1.8103 5.3568 -94.9247 -79.7616 -86.7300 -1.5470 -4.5434 -6.3205 -7.7859 7.3771 0.4088 -1.5470 -4.5434 -6.3205 -137.6444 35.0750 -5.4165 -34.6601 20.0369 27.2070 5.3812 -1.9767 16.0051 11.2416 -3050.8692 -1155.7059 -168.4279 -60.1632 -0.0521 -5.5807 -72.5845 67.6785 -17.0228 -536.0589 -483.0816 -227.1130 -29.4164 -13.8285 8.4176 0 -812.9289716 5.331E-9 4.823E-5 -5.7886202,5.4847149,0.3039053,-1.1501421,-3.3779405,-4.6991131 C01 [X(C8H5N1O6)] -1.5119502 1.283913 0.7122243 @ 0.000026534 0.000020266 -0.000046792 0.000000642 0.000104323 0.000054432 -0.000001378 -0.000066231 -0.000033554 -0.000030879 0.000003379 -0.000013535 -0.000055961 -0.000050105 -0.000015148 -0.000035606 0.000059303 0.000014762 0.000205112 -0.000054639 0.000002620 -0.000051540 0.000019718 0.000027255 0.000003074 0.000026104 0.000022413 0.000037950 0.000024049 -0.000023988 -0.000124533 -0.000004606 0.000008958 0.000049426 0.000009588 -0.000019381 -0.000010482 -0.000010388 0.000017953 -0.000016044 0.000074621 0.000052365 0.000022512 -0.000148695 -0.000037479 -0.000009784 -0.000014169 -0.000005978 0.000000428 -0.000002135 0.000003003 0.000001053 0.000006917 -0.000000003 -0.000004927 0.000000287 0.000003592 -0.000005597 0.000002414 -0.000011494 206.0886999999999 AuxInfo=1/0/N:13,12,10,11,9,8,15,14,7,2,4,1,3,5,6/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1,15.1/rA:20OOO1O1O1O1NC3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;;s8;s8;s7s10;s9;s11s12;s1s3s8;s2s4s9;s10;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000069121 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H5NO6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.0886999999999 0 1 AuxInfo=1/0/N:13,12,10,11,9,8,15,14,7,2,4,1,3,5,6/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1,15.1/rA:20OOO1O1O1O1NC3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;;s8;s8;s7s10;s9;s11s12;s1s3s8;s2s4s9;s10;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17798.inp" -scrdir="/scratch/" chk=000069121-Freq.chk nprocshared=8 mem=31GB #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 000069121 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 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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| 0.000209 0.000051 0.016867 0.005576 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.654818e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 947.6465736884 160 380 160 54 54 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 0 206.0886999999999 AuxInfo=1/0/N:13,12,10,11,9,8,15,14,7,2,4,1,3,5,6/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1,15.1/rA:20OOO1O1O1O1NC3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;;s8;s8;s7s10;s9;s11s12;s1s3s8;s2s4s9;s10;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.052114 0.000000 2.327961 5.445526 0.000000 2.855111 2.324016 3.755842 0.000000 7.011278 6.945873 6.552434 7.374218 0.000000 6.104163 7.331636 5.153494 7.107566 2.282029 0.000000 5.939104 6.459891 5.329033 6.560222 1.289726 1.288640 0.000000 2.395447 3.694102 2.442029 3.011465 4.809316 4.182469 3.788100 0.000000 2.982387 2.396675 3.648894 2.448775 5.023692 5.023736 4.292364 1.425495 0.000000 3.522124 4.838068 2.977114 4.376352 3.646924 2.771829 2.494672 1.411076 2.453208 0.000000 4.683364 5.005368 4.360506 5.101297 2.380170 2.381978 1.489817 2.429889 2.802593 1.407966 0.000000 4.311217 2.779072 4.854014 3.633237 4.177207 4.799399 3.780094 2.458777 1.417796 2.828632 2.417947 0.000000 5.026139 4.179286 5.157555 4.834145 2.771235 3.650193 2.497534 2.846440 2.456950 2.467394 1.409515 1.407017 0.000000 1.393284 4.333407 1.248968 2.949896 6.110030 5.054737 4.968173 1.503229 2.584812 2.476832 3.777449 3.864791 4.346210 0.000000 2.989096 1.398961 4.088653 1.249927 6.477923 6.487754 5.781959 2.543727 1.498078 3.826819 4.293580 2.513853 3.812176 3.042691 0.000000 3.802344 5.819064 2.753725 5.087956 3.978347 2.435385 2.699006 2.182893 3.450716 1.093234 2.173384 3.921704 3.450934 2.670041 4.717641 0.000000 5.014600 2.419926 5.778357 3.874364 4.846495 5.775005 4.668437 3.441296 2.166249 3.921016 3.416702 1.092609 2.174836 4.745090 2.697142 5.014137 0.000000 6.089525 4.844164 6.226980 5.775166 2.427703 3.973906 2.695213 3.938766 3.457961 3.447141 2.169707 2.191503 1.092720 5.437401 4.701080 4.337079 2.539056 0.000000 0.995169 4.814910 2.423926 3.343038 7.877523 6.790244 6.753045 3.263957 3.919493 4.312611 5.561269 5.279286 5.986289 1.966934 3.757146 4.415092 5.965611 7.058588 0.000000 4.457346 0.995080 5.925155 2.402428 7.919610 8.259746 7.418093 4.464695 3.260268 5.696721 5.952725 3.744102 5.150054 4.878064 1.966118 6.633693 3.323730 5.800414 5.074460 0.000000 C8H5NO6 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 0 206.0886999999999 AuxInfo=1/0/N:13,12,10,11,9,8,15,14,7,2,4,1,3,5,6/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1,15.1/rA:20OOO1O1O1O1NC3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;;s8;s8;s7s10;s9;s11s12;s1s3s8;s2s4s9;s10;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.9918460 0.3979681 0.2963750 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= 5050 NPrTT= 26895 LenC2= 4571 LenP2D= 15878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.75D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -812.473263935522 -812.486111689359 -0.012847753837 -810.115781386257 2.370330303102 -812.543446211056 -2.427664824799 -812.682056654984 -0.138610443929 -812.743703553158 -0.061646898174 -812.844024915872 -0.100321362714 -812.905283267606 -0.061258351734 -812.926924722345 -0.021641454739 -812.928778868052 -0.001854145707 -812.928931480003 -0.000152611952 -812.928964900970 -0.000033420967 -812.928971460716 -0.000006559746 -812.928955388407 0.000016072309 -812.928909794204 0.000045594203 -812.928960508334 -0.000050714130 -812.928962868891 -0.000002360557 -812.928962991301 -0.000000122409 -812.928963184828 -0.000000193528 -812.928963204919 -0.000000020091 -812.928963206461 -0.000000001543 -812.928963206562 -0.000000000101 -812.928963206669 -0.000000000107 -812.928963206674 -0.000000000005 -812.928963207 24 8.095096177126e+02 -3.801058174697e+03 1.230973020089e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138090. IVT= 97890 IEndB= 97890 NGot= 4160749568 MDV= 4077698039 LenX= 4077698039 LenY= 4077671998 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= 12880 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= 4160749204 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85046412. 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= 12880 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= 9.09D-15 1.59D-09 XBig12= 4.41D+02 1.39D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.09D-15 1.59D-09 XBig12= 5.86D+02 4.65D+00. 60 vectors produced by pass 2 Test12= 9.09D-15 1.59D-09 XBig12= 1.46D+00 1.45D-01. 60 vectors produced by pass 3 Test12= 9.09D-15 1.59D-09 XBig12= 1.93D-03 4.38D-03. 58 vectors produced by pass 4 Test12= 9.09D-15 1.59D-09 XBig12= 5.50D-07 6.58D-05. 18 vectors produced by pass 5 Test12= 9.09D-15 1.59D-09 XBig12= 5.82D-11 1.18D-06. 3 vectors produced by pass 6 Test12= 9.09D-15 1.59D-09 XBig12= 1.57D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 319 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.218 1.692 132.918 0.226 -6.687 53.321 326.933 17.816 348.437 -2.908 -36.521 96.847 (Enter /mnt/data/applications/G09/g09/l716.exe) PT620.500S Sat Jun 3 14:40:12 2017 -18.83978 -18.83102 -18.82046 -18.82028 -18.79633 -18.78990 -14.23096 -10.07089 -10.06550 -10.00417 -9.98239 -9.98036 -9.96671 -9.96574 -9.96298 -1.13035 -1.04721 -1.03916 -0.97553 -0.96711 -0.96030 -0.85050 -0.78005 -0.74781 -0.69313 -0.65078 -0.60857 -0.59118 -0.56087 -0.52521 -0.50118 -0.48876 -0.48179 -0.47007 -0.45050 -0.44494 -0.43747 -0.43303 -0.42115 -0.41039 -0.40412 -0.37737 -0.37148 -0.36592 -0.35164 -0.30824 -0.29380 -0.29108 -0.28758 -0.28344 -0.27554 -0.26319 -0.25773 -0.25432 -0.16324 -0.11920 -0.09881 -0.05705 -0.03364 0.01292 0.02347 0.04023 0.06140 0.08729 0.11291 0.11584 0.12154 0.13768 0.13993 0.15343 0.16943 0.18455 0.19288 0.20546 0.22745 0.23558 0.24094 0.25791 0.26127 0.26948 0.28102 0.29884 0.31261 0.32505 0.33249 0.33802 0.34376 0.35277 0.35426 0.37403 0.38001 0.39226 0.39909 0.41014 0.42503 0.45139 0.45604 0.47327 0.50111 0.50718 0.52104 0.53706 0.54777 0.57281 0.57490 0.58110 0.58918 0.59871 0.63046 0.64787 0.65571 0.66680 0.68203 0.69436 0.70822 0.72252 0.72766 0.77302 0.79185 0.80000 0.81133 0.83194 0.84914 0.88447 0.89250 0.90121 0.92679 0.93954 0.96937 0.99084 1.01875 1.04656 1.07262 1.09888 1.14571 1.21081 1.28740 1.35147 1.40097 1.52523 1.54262 1.55783 1.63694 1.73392 1.74379 22.19724 22.44246 22.47986 22.52467 22.54370 22.63066 22.66959 22.73452 31.32096 41.42255 41.42588 41.43047 41.49706 41.53646 41.53958 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 O N C C C C C C C C H H H H H -0.408756 -0.425510 -0.214407 -0.216461 -0.193158 -0.186728 0.024928 0.258836 0.184124 -0.504819 0.418301 -0.291116 -0.360362 0.101538 0.122414 0.320768 0.285935 0.297311 0.393203 0.393960 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O O O N C C C C C C C C -0.015553 -0.031550 -0.214407 -0.216461 -0.193158 -0.186728 0.024928 0.258836 0.184124 -0.184050 0.418301 -0.005181 -0.063051 0.101538 0.122414 0.00000 1.56488713e+00 -1.27920127e+00 5.97115482e-01 1.69218350e+02 1.69187442e+00 1.32918163e+02 2.25878127e-01 -6.68659007e+00 5.33205189e+01 -9.1444 -0.0006 -0.0004 -0.0002 2.4506 5.7400 28.8297 50.5869 75.8385 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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