Gaussian 09 GINC-KIMIK2029 CBGUSER 000244135 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:6,12,10,11,8,9,4,3,7,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.2/rA:23ON2CCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s5;s7;s7;s8;s9;s10s11;s3;s4;s4;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29250.inp" -scrdir="/scratch/" chk=000244135.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 3 5 4 5 4 6 13 14 15 7 16 17 18 8 9 10 19 11 20 12 21 12 22 23 1.4789 1.4078 1.4823 1.3028 1.5567 1.5135 1.1073 1.1085 1.109 1.466 1.0992 1.099 1.0956 1.4049 1.4051 1.397 1.0931 1.396 1.0926 1.3987 1.089 1.3996 1.0888 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 3 4 1 1 1 4 4 6 2 2 2 3 3 14 1 1 2 3 3 3 16 16 17 5 5 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 5 4 6 13 6 13 13 3 14 15 14 15 15 2 7 7 16 17 18 17 18 18 8 9 9 10 19 19 11 20 20 12 21 21 12 22 22 11 23 23 107.3074 108.9076 103.5034 107.2694 103.8822 114.6626 113.3226 112.9144 105.0819 109.5873 109.4716 112.5798 113.1145 106.975 115.1324 114.6974 130.1685 110.9218 111.686 111.7945 106.3156 107.893 107.9856 119.6729 120.1151 120.2121 119.6265 119.8141 120.5594 119.7201 119.5367 120.7432 120.1699 119.7783 120.0519 120.1012 119.8767 120.0221 120.1703 119.9303 119.8995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 5 5 5 3 3 5 5 5 4 4 1 1 1 6 6 6 13 13 13 1 1 1 4 4 4 13 13 13 1 1 2 2 5 5 9 9 5 5 8 8 7 7 19 19 7 7 20 20 8 8 21 21 9 9 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 5 5 4 4 4 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 6 13 2 7 3 14 15 1 7 2 14 15 2 14 15 2 14 15 16 17 18 16 17 18 16 17 18 8 9 8 9 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 23 2.5513 -119.0531 121.156 -2.0413 178.3911 1.2166 -119.9806 122.9869 0.4635 179.9494 -2.2818 116.9334 -121.6478 114.2192 -126.5657 -5.1469 -114.1355 5.0796 126.4985 -56.5256 61.8788 -176.9974 -170.8444 -52.44 68.6838 57.3149 175.7193 -63.1569 179.1016 -0.9098 -0.3861 179.6025 179.9806 -0.0219 -0.008 179.9895 -179.9894 0.0299 -0.0009 -179.9816 0.0106 179.998 -179.9868 0.0005 0.0071 -179.9812 179.9876 -0.0007 -0.0044 179.9879 -179.9918 0.0005 -0.0045 -179.9968 179.9838 -0.0085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4200 LenP2D= 14683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 9.44D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00578 0.01212 0.01775 0.01824 0.02033 0.02072 0.02080 0.02100 0.02104 0.02111 0.02118 0.02122 0.02532 0.03847 0.04705 0.05197 0.05432 0.05801 0.05845 0.08067 0.10967 0.11199 0.14436 0.15381 0.15981 0.16000 0.16000 0.16000 0.16005 0.16083 0.16364 0.21553 0.22007 0.22090 0.22954 0.23869 0.25026 0.25091 0.27126 0.29903 0.31404 0.32680 0.32798 0.32878 0.33232 0.33807 0.34131 0.34414 0.34495 0.34669 0.34903 0.34937 0.35089 0.36761 0.41466 0.41691 0.44574 0.45101 0.45761 0.45792 0.50542 0.62330 RFO step: Lambda=-3.24835899D-07. 1 2 3 0.00253308 0.00000366 0.00000000 0.00000256 0.00000129 0.00000129 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.86011 2.68334 2.82751 2.47558 2.96377 2.89076 2.08533 2.08880 2.08892 2.78547 2.08519 2.08710 2.09051 2.68469 2.68210 2.66256 2.06853 2.66775 2.06730 2.67715 2.07027 2.67272 2.07030 2.07089 1.84586 1.87102 1.79621 1.89801 1.84284 2.00315 1.96652 1.94270 1.85458 1.90260 1.91242 1.96159 1.94935 1.88272 2.04806 2.02627 2.20883 1.93634 1.93160 1.92085 1.89270 1.88930 1.89185 2.08292 2.10850 2.09176 2.09360 2.06991 2.11967 2.09270 2.08025 2.11024 2.09781 2.09140 2.09397 2.09799 2.09064 2.09455 2.09251 2.09501 2.09567 0.11329 -2.01823 2.17853 -0.06959 3.07857 0.08759 -2.03025 2.19623 -0.01327 3.12098 -0.12228 1.95733 -2.20696 1.93665 -2.26692 -0.14803 -2.09866 -0.01904 2.09985 -0.98752 1.11438 -3.07808 -2.98799 -0.88609 1.20463 1.03549 3.13739 -1.05507 3.12924 -0.01043 -0.00509 3.13843 -3.14029 0.00119 -0.00060 3.14088 3.13918 -0.00156 -0.00048 -3.14122 0.00110 -3.14120 -3.14037 0.00051 0.00106 -3.14052 -3.14140 0.00021 -0.00052 3.14060 -3.14141 -0.00029 -0.00057 3.14150 3.14101 -0.00011 -0.00021 0.00026 -0.00009 -0.00006 0.00011 0.00004 -0.00001 0.00001 0.00000 -0.00005 0.00001 0.00002 0.00000 -0.00002 0.00003 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00004 0.00001 0.00001 -0.00003 0.00003 0.00005 0.00000 -0.00001 -0.00005 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00005 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00064 0.00035 -0.00027 -0.00010 0.00005 0.00001 -0.00002 0.00014 0.00003 0.00000 0.00015 0.00018 -0.00008 -0.00011 0.00010 0.00020 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00012 0.00002 0.00004 0.00013 -0.00002 -0.00021 -0.00004 0.00047 -0.00017 -0.00007 0.00005 0.00000 0.00006 0.00036 0.00002 0.00004 -0.00046 -0.00030 0.00002 0.00028 -0.00001 -0.00001 0.00062 -0.00051 -0.00003 -0.00007 -0.00003 0.00005 -0.00003 0.00007 0.00030 -0.00037 -0.00001 0.00000 0.00001 -0.00004 -0.00005 0.00010 0.00004 -0.00001 -0.00003 -0.00002 0.00006 -0.00004 0.00208 0.00241 0.00211 -0.00107 -0.00108 0.00190 0.00184 0.00215 -0.00057 -0.00057 -0.00242 -0.00233 -0.00288 -0.00268 -0.00259 -0.00314 -0.00283 -0.00274 -0.00329 0.00026 -0.00040 -0.00010 0.00064 -0.00002 0.00028 0.00084 0.00018 0.00048 -0.00033 -0.00034 -0.00034 -0.00034 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00032 0.00036 -0.00017 0.00002 0.00023 0.00011 -0.00006 0.00000 -0.00006 -0.00015 -0.00006 -0.00007 0.00005 0.00002 0.00003 -0.00002 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00038 0.00011 0.00030 0.00012 0.00003 -0.00028 0.00001 -0.00012 -0.00036 -0.00025 0.00016 -0.00001 0.00017 0.00028 0.00004 -0.00015 0.00011 -0.00006 -0.00010 -0.00022 0.00021 0.00009 0.00010 0.00004 -0.00006 0.00002 -0.00004 -0.00002 0.00006 0.00000 -0.00005 0.00006 0.00002 -0.00007 0.00005 0.00000 0.00002 -0.00002 0.00000 0.00005 -0.00005 0.00187 0.00197 0.00202 -0.00114 -0.00120 0.00142 0.00178 0.00150 -0.00022 -0.00015 -0.00202 -0.00256 -0.00208 -0.00182 -0.00236 -0.00188 -0.00223 -0.00277 -0.00229 0.00039 0.00054 0.00046 0.00010 0.00025 0.00017 0.00044 0.00059 0.00051 -0.00036 -0.00033 -0.00043 -0.00039 0.00006 0.00003 0.00003 0.00000 -0.00013 0.00000 -0.00010 0.00003 0.00002 -0.00003 0.00005 0.00000 0.00013 0.00007 0.00000 -0.00006 0.00001 -0.00002 0.00006 0.00002 -0.00008 -0.00005 -0.00003 0.00001 -0.00095 0.00070 -0.00044 -0.00008 0.00028 0.00013 -0.00008 0.00013 -0.00004 -0.00016 0.00010 0.00010 -0.00003 -0.00009 0.00013 0.00018 0.00000 -0.00004 0.00000 -0.00003 0.00001 0.00014 0.00002 0.00002 -0.00024 0.00009 0.00010 0.00009 0.00050 -0.00045 -0.00006 -0.00006 -0.00035 -0.00019 0.00051 0.00001 0.00021 -0.00018 -0.00025 -0.00013 0.00039 -0.00007 -0.00011 0.00039 -0.00031 0.00006 0.00003 0.00001 -0.00001 0.00000 0.00003 0.00028 -0.00031 -0.00002 -0.00005 0.00007 -0.00002 -0.00012 0.00014 0.00004 0.00001 -0.00005 -0.00003 0.00011 -0.00009 0.00394 0.00438 0.00413 -0.00222 -0.00228 0.00332 0.00362 0.00365 -0.00079 -0.00072 -0.00444 -0.00489 -0.00496 -0.00450 -0.00495 -0.00502 -0.00506 -0.00551 -0.00558 0.00065 0.00014 0.00036 0.00073 0.00023 0.00045 0.00128 0.00077 0.00099 -0.00070 -0.00066 -0.00076 -0.00073 0.00005 0.00002 0.00001 -0.00001 -0.00010 -0.00001 -0.00007 0.00002 0.00002 -0.00001 0.00005 0.00001 0.00009 0.00005 0.00000 -0.00004 0.00000 -0.00003 0.00003 0.00001 -0.00006 -0.00003 -0.00002 0.00001 2.85915 2.68404 2.82707 2.47550 2.96405 2.89088 2.08525 2.08894 2.08888 2.78531 2.08528 2.08721 2.09048 2.68460 2.68223 2.66274 2.06853 2.66771 2.06729 2.67711 2.07028 2.67286 2.07033 2.07091 1.84562 1.87111 1.79630 1.89809 1.84334 2.00269 1.96646 1.94264 1.85423 1.90241 1.91293 1.96160 1.94957 1.88254 2.04781 2.02614 2.20922 1.93626 1.93150 1.92124 1.89239 1.88936 1.89188 2.08293 2.10849 2.09176 2.09363 2.07019 2.11936 2.09268 2.08020 2.11031 2.09779 2.09128 2.09412 2.09803 2.09065 2.09450 2.09248 2.09512 2.09559 0.11723 -2.01385 2.18266 -0.07181 3.07629 0.09091 -2.02664 2.19988 -0.01406 3.12026 -0.12672 1.95245 -2.21192 1.93215 -2.27187 -0.15305 -2.10371 -0.02455 2.09427 -0.98687 1.11452 -3.07772 -2.98726 -0.88587 1.20508 1.03677 3.13816 -1.05408 3.12854 -0.01109 -0.00585 3.13770 -3.14025 0.00121 -0.00059 3.14087 3.13908 -0.00156 -0.00055 -3.14119 0.00112 -3.14121 -3.14033 0.00053 0.00116 -3.14046 -3.14140 0.00016 -0.00052 3.14057 -3.14137 -0.00028 -0.00063 3.14147 3.14099 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000038 0.009749 0.002534 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.581706e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 3 5 4 5 4 6 13 14 15 7 16 17 18 8 9 10 19 11 20 12 21 12 22 23 1.5135 1.42 1.4963 1.31 1.5684 1.5297 1.1035 1.1053 1.1054 1.474 1.1034 1.1044 1.1063 1.4207 1.4193 1.409 1.0946 1.4117 1.094 1.4167 1.0955 1.4143 1.0956 1.0959 -DE/DX = -0.0002|-DE/DX = 0.0003|-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 = -0.0001|-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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 3 4 1 1 1 4 4 6 2 2 2 3 3 14 1 1 2 3 3 3 16 16 17 5 5 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 5 5 5 3 3 5 5 5 4 4 1 1 1 6 6 6 13 13 13 1 1 1 4 4 4 13 13 13 1 1 2 2 5 5 9 9 5 5 8 8 7 7 19 19 7 7 20 20 8 8 21 21 9 9 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 5 5 4 4 4 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 6 13 2 7 3 14 15 1 7 2 14 15 2 14 15 2 14 15 16 17 18 16 17 18 16 17 18 8 9 8 9 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 6.4909 -115.636 124.8206 -3.9873 176.3891 5.0186 -116.3249 125.8349 -0.7602 178.819 -7.006 112.147 -126.4494 110.962 -129.885 -8.4813 -120.2442 -1.0912 120.3125 -56.5807 63.8492 -176.3611 -171.1994 -50.7695 69.0202 59.3294 179.7594 -60.4509 179.2923 -0.5975 -0.2915 179.8187 -179.9255 0.068 -0.0346 179.9589 179.8619 -0.0892 -0.0273 -179.9784 0.0632 -179.9772 -179.9302 0.0294 0.0608 -179.9385 -179.9889 0.0118 -0.0298 179.9432 -179.9893 -0.0164 -0.0325 179.9946 179.9668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:6,12,10,11,8,9,4,3,7,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.2/rA:23ON2CCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s5;s7;s7;s8;s9;s10s11;s3;s4;s4;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288445 0.000000 1.478897 2.412737 0.000000 2.384453 1.482283 1.556705 0.000000 1.407799 1.302770 2.325470 2.268452 0.000000 2.409700 3.490036 1.513471 2.584597 3.360103 0.000000 2.419872 2.512035 3.685156 3.716086 1.466020 4.575940 0.000000 3.716105 3.010317 4.807408 4.449131 2.482415 5.728286 1.404950 0.000000 2.760046 3.735866 4.227286 4.700734 2.488118 4.929747 1.405134 2.436200 0.000000 4.841334 4.404618 6.069354 5.830259 3.761758 6.924123 2.422016 1.397037 2.802632 0.000000 4.155868 4.926478 5.622530 6.023073 3.765273 6.281997 2.422400 2.804176 1.395966 2.425442 0.000000 5.017106 5.195231 6.409858 6.497736 4.260537 7.160379 2.794523 2.423238 2.422243 1.398688 1.399573 0.000000 2.049134 3.152844 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78629 -13.98426 -9.98363 -9.96166 -9.92912 -9.92121 -9.90759 -9.90585 -9.90567 -9.90545 -9.90519 -9.89216 -0.99199 -0.82570 -0.78919 -0.73049 -0.68777 -0.68148 -0.62882 -0.57689 -0.55863 -0.53823 -0.50435 -0.46808 -0.44686 -0.42944 -0.41142 -0.40314 -0.38765 -0.37691 -0.37323 -0.36357 -0.35115 -0.34544 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13239 0.85927 0.94867 0.90879 0.98349 1.14480 1.29395 0.19416 0.35732 0.47528 1.15978 0.83030 0.88291 0.75955 0.89989 1.10346 0.90717 -0.01374 0.28738 0.27909 1.17447 0.81402 0.75189 0.52782 0.70161 0.89349 0.94736 0.01818 0.06343 0.13357 1.17433 0.81416 0.73702 0.65866 0.82094 0.86667 0.95575 0.10935 0.12262 0.25569 1.17454 0.81377 0.79729 0.29408 0.92220 0.79523 0.79332 -0.03596 0.15225 0.19932 1.17421 0.81431 0.72984 0.67314 0.91918 0.92477 0.88793 0.20404 0.21923 0.16173 1.17430 0.81388 0.75728 0.42565 0.89109 0.94050 0.80192 -0.09193 -0.24861 0.21875 1.17437 0.81401 0.75494 0.55038 0.92810 0.94858 0.74372 0.06383 0.17657 0.21888 1.17437 0.81400 0.75396 0.54910 0.94098 0.93576 0.74660 0.06466 0.14224 0.22885 1.17438 0.81413 0.75591 0.50744 0.93065 0.93473 0.75828 0.03201 0.07007 0.24457 1.17438 0.81413 0.75541 0.51060 0.92484 0.94096 0.75846 -0.01655 0.12181 0.24259 1.17440 0.81414 0.75868 0.50976 0.94572 0.92016 0.74901 0.15270 -0.02891 0.23698 0.51751 0.24499 0.51206 0.25601 0.51074 0.25646 0.51079 0.25060 0.51029 0.25578 0.51172 0.27032 0.51250 0.21520 0.51287 0.21435 0.51874 0.24745 0.51895 0.24829 0.51887 0.24791 -1.0048 -1.1091 0.0645 1.4980 -52.7596 -70.5616 -72.8326 1.0877 0.7987 0.0225 12.6250 -5.1770 -7.4480 1.0877 0.7987 0.0225 4.0558 -10.2029 -8.6280 18.2280 1.1479 -1.8616 -9.3740 1.1210 -2.2195 2.3915 -2311.9370 -542.2152 -143.7164 -28.2936 42.8104 -9.0261 18.6140 29.5510 15.8342 -486.1999 -475.6487 -123.1564 7.8598 10.7300 -8.2152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:6,12,10,11,8,9,4,3,7,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.2/rA:23ON2CCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s5;s7;s7;s8;s9;s10s11;s3;s4;s4;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332683 0.000000 1.513503 2.452057 0.000000 2.410710 1.496253 1.568358 0.000000 1.419964 1.310021 2.339750 2.261479 0.000000 2.473659 3.511083 1.529723 2.609660 3.375635 0.000000 2.455687 2.487790 3.724283 3.707855 1.474006 4.618314 0.000000 3.758849 2.956321 4.834429 4.414922 2.498667 5.744203 1.420674 0.000000 2.826140 3.747857 4.317927 4.738059 2.515967 5.044901 1.419308 2.457627 0.000000 4.905596 4.363983 6.122745 5.812744 3.792213 6.971653 2.449988 1.408967 2.830628 0.000000 4.237823 4.934995 5.727229 6.063290 3.805522 6.412030 2.450536 2.830197 1.411713 2.450403 0.000000 5.100830 5.185340 6.500309 6.517165 4.304786 7.260904 2.830863 2.449497 2.449974 1.416685 1.414342 0.000000 2.099036 3.224029 1.103507 2.238693 3.078518 2.187380 4.381662 5.530602 4.835462 6.781128 6.231025 7.082248 0.000000 3.126602 2.130273 2.236572 1.105347 2.975315 3.422447 4.346822 4.947283 5.394527 6.332872 6.689066 7.091673 2.414862 0.000000 3.223627 2.137499 2.227809 1.105408 3.042616 2.648640 4.422479 5.000425 5.491181 6.394018 6.785939 7.173574 2.986373 1.787084 0.000000 2.701874 4.311689 2.182740 3.557177 3.877646 1.103435 4.929342 6.190010 5.046141 7.301711 6.366473 7.381073 2.538584 4.316432 3.733117 0.000000 2.757819 3.395471 2.180078 2.806095 3.312034 1.104448 4.421321 5.413161 4.925306 6.603191 6.213362 6.950342 3.103978 3.807000 2.587394 1.791226 0.000000 3.441691 4.137451 2.173603 2.938331 4.262148 1.106252 5.597705 6.649390 6.112414 7.931609 7.491116 8.302339 2.533705 3.538363 2.716980 1.790489 1.792965 0.000000 4.091806 2.618151 4.874303 4.109223 2.686507 5.818230 2.169146 1.094619 3.439952 2.189220 3.924572 3.450832 5.603447 4.549355 4.574592 6.437023 5.453184 6.599961 0.000000 2.446686 4.035494 3.940508 4.712200 2.725564 4.545683 2.173861 3.443734 1.093967 3.924504 2.185464 3.446730 4.336766 5.382053 5.488209 4.345581 4.576901 5.622650 4.332977 0.000000 5.881866 5.029068 7.006736 6.518619 4.669678 7.866286 3.442531 2.172778 3.926166 1.095539 3.443038 2.181308 7.684092 6.977263 7.025273 8.270774 7.443229 8.781537 2.525043 5.020039 0.000000 4.873409 5.891063 6.384515 6.910752 4.687972 6.969293 3.442640 3.925752 2.174793 3.443650 1.095556 2.179567 6.806270 7.543034 7.648939 6.760540 6.820679 8.064766 5.020112 2.517883 4.348835 0.000000 6.169336 6.261182 7.585913 7.608931 5.400641 8.317395 3.926729 3.441390 3.442491 2.182215 2.180514 1.095866 8.151515 8.169902 8.253025 8.394726 7.984143 9.369534 4.358592 4.353749 2.512569 2.511411 0.000000 2.5373859 0.5194236 0.4491316 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= 140 140 141 141 141 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4197 LenP2D= 14627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.02D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -516.751144203439 -516.800283149300 -0.049138945862 -516.892223006146 -0.091939856845 -516.407026851997 0.485196154149 -516.876630419807 -0.469603567810 -516.940750805983 -0.064120386176 -516.940892275175 -0.000141469192 -516.940978139882 -0.000085864706 -516.940986983372 -0.000008843491 -516.941082981585 -0.000095998213 -516.941082840582 0.000000141003 -516.941083157716 -0.000000317134 -516.941083226893 -0.000000069178 -516.941083259295 -0.000000032402 -516.941083260754 -0.000000001459 -516.941083260780 -0.000000000026 -516.941083260781 -0.000000000002 -516.941083261 17 5.147641251305e+02 -2.512803500085e+03 8.265720204791e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.95319938e-01 -4.36362947e-01 2.53801094e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.011480256 -0.014944822 -0.001761932 0.010147901 0.017388567 0.002562527 -0.006482678 -0.002959421 -0.004411953 -0.002618356 0.005377064 -0.003595009 -0.007686655 -0.002526977 -0.001317768 -0.003514540 -0.007929003 0.004980401 -0.010875182 0.006293173 -0.000034701 -0.001377775 0.010853538 0.000657952 -0.006445554 -0.010016464 -0.000988634 0.003583874 0.009387263 0.000804968 0.003669120 -0.008504740 -0.000392579 0.011679543 -0.002964849 0.000477054 -0.004973786 0.002011354 0.003159824 0.001333013 -0.000703236 0.001196774 0.000709196 -0.002473191 -0.000805139 -0.000383185 -0.003556727 -0.001733573 0.002290500 0.004326016 0.001938806 -0.006501615 0.001906203 -0.001004375 -0.002185487 0.000182218 -0.000102266 -0.000818122 0.000156743 -0.000043034 0.002732515 0.003426609 0.000372394 0.001752459 -0.004149350 -0.000169368 0.004484556 -0.000579968 0.000209631 0.017388567 0.005405344 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -516.944954207447 -516.945009465522 -0.000055258075 -516.945009562078 -0.000000096557 -516.945113832774 -0.000104270695 -516.945113119937 0.000000712836 -516.945114117119 -0.000000997182 -516.945114112947 0.000000004172 -516.945114148941 -0.000000035993 -516.945114149472 -0.000000000531 -516.945114149553 -0.000000000081 -516.945114149567 -0.000000000014 -516.945114150 11 5.143468964723e+02 -2.500863432207e+03 8.208774894606e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O 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 -18.791012 -13.988113 -9.985122 -9.965235 -9.930106 -9.923495 -9.911117 -9.909086 -9.908702 -9.908624 -9.907414 -9.897045 -0.980872 -0.824718 -0.781004 -0.725791 -0.684321 -0.676918 -0.627171 -0.571789 -0.556428 -0.536269 -0.501361 -0.463602 -0.443900 -0.427333 -0.408894 -0.402284 -0.386039 -0.374862 -0.370678 -0.362817 -0.348158 -0.344665 -0.332368 -0.311646 -0.308703 -0.304073 -0.294989 -0.232868 -0.228519 -0.220155 -0.203169 -0.070505 -0.038425 0.018286 0.043660 0.084585 0.097285 0.108326 0.109419 0.113102 0.119846 0.131819 0.141326 0.143894 0.157526 0.163315 0.165326 0.170197 0.178105 0.202696 0.216334 0.218582 0.226975 0.245009 0.256115 0.264692 0.274791 0.279061 0.291359 0.300960 0.308232 0.316192 0.332360 0.335228 0.338786 0.351314 0.362744 0.372020 0.376121 0.387282 0.390750 0.392810 0.402530 0.407482 0.416029 0.422057 0.432029 0.439934 0.474724 0.482186 0.502236 0.520066 0.540351 0.546971 0.576084 0.622094 0.628199 0.648738 0.668709 0.683284 0.700891 0.739925 0.799716 0.820345 0.851379 0.881137 0.910449 0.924426 0.941008 0.960586 0.974665 0.991248 1.024457 1.040829 1.059652 1.077765 1.086609 1.112576 1.129255 1.177975 1.215233 1.240548 1.276519 1.289006 1.395339 1.474223 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2.488462 1.979173 2.297830 2.190461 3.176699 1.740810 2.257999 2.141149 2.646474 2.409449 2.590635 2.724211 2.722514 2.934358 2.931601 2.946089 2.909316 2.994694 2.851772 2.922298 2.744518 2.919687 2.774156 2.806658 2.599366 2.644215 2.627241 2.570125 2.974712 2.768867 2.733880 2.770453 3.071830 3.865412 2.911457 5.354590 57.411395 57.416295 57.410379 57.405750 57.394214 57.400347 57.378158 57.396503 57.392957 57.380501 80.068154 105.842733 5.143468964723D+02 PT731.400S 2018-01-19T18:37:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N C C C C C C C C C C H H H H H H H H H H H -0.298117 -0.095793 -0.025835 -0.515203 0.093954 -0.708379 0.317156 -0.373382 -0.350531 -0.222169 -0.226637 -0.232652 0.237495 0.231929 0.232804 0.238613 0.233926 0.217955 0.272303 0.272781 0.233801 0.232758 0.233224 0.00000 -9.92349 -9.91112 -9.90909 -9.90870 -9.90862 -9.90741 -9.89704 -0.98087 -0.82472 -0.78100 -0.72579 -0.68432 -0.67692 -0.62717 -0.57179 -0.55643 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13245 0.85922 0.95296 0.91699 0.97277 1.13337 1.29031 0.20533 0.36039 0.47547 1.15986 0.83022 0.88793 0.77866 0.89873 1.08286 0.90679 0.01122 0.27084 0.28186 1.17453 0.81401 0.75122 0.54132 0.69766 0.87964 0.94235 0.03041 0.06627 0.12995 1.17435 0.81416 0.73657 0.66218 0.81759 0.86398 0.95568 0.11132 0.12200 0.25384 1.17456 0.81379 0.79639 0.30591 0.91457 0.79744 0.78795 -0.03686 0.13772 0.20216 1.17424 0.81433 0.72888 0.68115 0.91043 0.92356 0.88240 0.19599 0.22267 0.15884 1.17434 0.81390 0.75589 0.44766 0.88534 0.93242 0.79684 -0.09392 -0.23640 0.21926 1.17440 0.81402 0.75521 0.56022 0.92273 0.94193 0.74070 0.05613 0.17378 0.22157 1.17440 0.81402 0.75375 0.55978 0.93175 0.93056 0.74485 0.06510 0.14249 0.23391 1.17441 0.81415 0.75539 0.52054 0.92294 0.92713 0.75573 0.02875 0.07360 0.24792 1.17441 0.81415 0.75528 0.52141 0.91668 0.93319 0.75593 -0.00824 0.11439 0.24521 1.17444 0.81417 0.75828 0.52352 0.93946 0.91026 0.74603 0.14904 -0.02526 0.24019 0.51846 0.24694 0.51311 0.25306 0.51216 0.25514 0.50870 0.25314 0.50833 0.25948 0.50752 0.27773 0.51123 0.21570 0.51255 0.22070 0.51570 0.25482 0.51584 0.25601 0.51577 0.25481 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N C C C C C C C C C C H H H H H H H H H H H -0.299253 -0.108987 -0.027363 -0.511666 0.106371 -0.692484 0.304679 -0.360687 -0.350608 -0.220573 -0.222416 -0.230130 0.234603 0.233833 0.232705 0.238161 0.232186 0.214756 0.273073 0.266743 0.229478 0.228152 0.229427 0.00000 -4.76686262e-01 -3.81929681e-01 2.51802484e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2116 -0.9708 0.0640 1.5539 -52.0052 -70.4621 -73.2248 0.8430 0.8947 0.0800 13.2255 -5.2314 -7.9941 0.8430 0.8947 0.0800 0.1901 -6.4631 -8.1342 17.2878 1.2781 -1.7529 -9.9738 2.4021 -2.1784 3.3381 -2340.2319 -539.4586 -151.5577 -27.5011 47.8849 -13.4852 15.1185 32.0744 10.7709 -492.7429 -487.4827 -124.3808 9.0279 11.3029 -9.6121 0 -516.9451141 8.163E-9 8.894E-5 9.8328544,-3.8894348,-5.9434196,0.6267426,0.665163,0.0594497 C01 [X(C10H11N1O1)] -0.4766863 -0.3819297 0.0251802 @ -0.000354486 -0.000198261 -0.000046720 -0.000095765 -0.000115682 -0.000014216 0.000343691 -0.000181840 -0.000061336 0.000048039 0.000168905 0.000044582 0.000205732 0.000306434 0.000035489 -0.000050677 0.000008333 0.000040673 -0.000054396 0.000025468 0.000003633 -0.000061293 -0.000016597 -0.000011166 0.000052881 -0.000042287 0.000013871 0.000041744 -0.000015577 0.000000463 -0.000054599 -0.000007536 -0.000001553 0.000019029 0.000046043 0.000010863 -0.000038174 0.000022264 0.000014380 0.000001490 -0.000011724 -0.000022948 -0.000026384 -0.000005406 -0.000016163 0.000007546 -0.000013096 0.000000176 0.000015246 0.000012547 0.000014264 -0.000002839 0.000008983 -0.000016253 0.000012491 0.000010510 -0.000003862 -0.000011837 -0.000000468 0.000004764 -0.000010744 0.000017151 -0.000002718 0.000008105 -0.000008281 0.000009415 0.000005201 -0.000009882 0.000004361 150.11309999999997 AuxInfo=1/0/N:6,12,10,11,8,9,4,3,7,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.2/rA:23ON2CCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s5;s7;s7;s8;s9;s10s11;s3;s4;s4;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000244135 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:6,12,10,11,8,9,4,3,7,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.2/rA:23ON2CCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s5;s7;s7;s8;s9;s10s11;s3;s4;s4;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8744.inp" -scrdir="/scratch/" chk=000244135-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000444 0.000093 0.005391 0.001729 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.433767e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 648.6939113911 142 332 142 43 43 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:6,12,10,11,8,9,4,3,7,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.2/rA:23ON2CCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s5;s7;s7;s8;s9;s10s11;s3;s4;s4;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332683 0.000000 1.513503 2.452057 0.000000 2.410710 1.496253 1.568358 0.000000 1.419964 1.310022 2.339751 2.261479 0.000000 2.473659 3.511083 1.529724 2.609660 3.375635 0.000000 2.455688 2.487791 3.724284 3.707855 1.474006 4.618314 0.000000 3.758849 2.956322 4.834430 4.414923 2.498667 5.744204 1.420674 0.000000 2.826139 3.747857 4.317927 4.738059 2.515967 5.044900 1.419308 2.457627 0.000000 4.905596 4.363983 6.122746 5.812745 3.792213 6.971654 2.449988 1.408968 2.830628 0.000000 4.237823 4.934995 5.727230 6.063289 3.805522 6.412030 2.450535 2.830196 1.411713 2.450402 0.000000 5.100830 5.185340 6.500309 6.517165 4.304786 7.260904 2.830863 2.449497 2.449975 1.416684 1.414342 0.000000 2.099035 3.224029 1.103507 2.238693 3.078518 2.187380 4.381663 5.530602 4.835462 6.781128 6.231025 7.082248 0.000000 3.126602 2.130273 2.236572 1.105347 2.975315 3.422447 4.346823 4.947284 5.394527 6.332873 6.689065 7.091673 2.414862 0.000000 3.223626 2.137499 2.227808 1.105408 3.042615 2.648640 4.422479 5.000425 5.491180 6.394018 6.785938 7.173573 2.986372 1.787084 0.000000 2.701874 4.311689 2.182741 3.557177 3.877646 1.103434 4.929343 6.190010 5.046141 7.301712 6.366473 7.381073 2.538584 4.316432 3.733117 0.000000 2.757819 3.395471 2.180079 2.806095 3.312034 1.104448 4.421321 5.413161 4.925305 6.603191 6.213362 6.950342 3.103978 3.807000 2.587394 1.791225 0.000000 3.441691 4.137451 2.173603 2.938331 4.262148 1.106252 5.597706 6.649390 6.112415 7.931610 7.491116 8.302340 2.533705 3.538363 2.716980 1.790489 1.792966 0.000000 4.091806 2.618150 4.874302 4.109223 2.686506 5.818229 2.169145 1.094619 3.439952 2.189220 3.924571 3.450832 5.603447 4.549354 4.574591 6.437022 5.453183 6.599961 0.000000 2.446686 4.035494 3.940508 4.712199 2.725563 4.545684 2.173861 3.443734 1.093966 3.924504 2.185464 3.446730 4.336766 5.382053 5.488208 4.345581 4.576900 5.622650 4.332976 0.000000 5.881867 5.029069 7.006736 6.518619 4.669678 7.866287 3.442531 2.172778 3.926166 1.095539 3.443038 2.181308 7.684093 6.977263 7.025273 8.270774 7.443229 8.781538 2.525043 5.020039 0.000000 4.873408 5.891063 6.384515 6.910752 4.687972 6.969293 3.442640 3.925751 2.174793 3.443650 1.095556 2.179567 6.806269 7.543034 7.648938 6.760540 6.820678 8.064766 5.020111 2.517883 4.348835 0.000000 6.169336 6.261182 7.585913 7.608930 5.400641 8.317395 3.926728 3.441390 3.442491 2.182214 2.180514 1.095866 8.151514 8.169902 8.253025 8.394726 7.984143 9.369534 4.358591 4.353749 2.512569 2.511411 0.000000 C10H11NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:6,12,10,11,8,9,4,3,7,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.2/rA:23ON2CCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s2s3;s1s2;s3;s5;s7;s7;s8;s9;s10s11;s3;s4;s4;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.5373858 0.5194235 0.4491315 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= 4465 NPrTT= 22863 LenC2= 4197 LenP2D= 14627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.02D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -516.765154430482 -516.808951225328 -0.043796794846 -516.893567906698 -0.084616681370 -516.460595502862 0.432972403837 -516.891434047943 -0.430838545081 -516.944805591494 -0.053371543551 -516.944960320787 -0.000154729293 -516.945023914327 -0.000063593540 -516.945029204547 -0.000005290220 -516.945103283680 -0.000074079133 -516.945103160752 0.000000122928 -516.945103397669 -0.000000236917 -516.945103451205 -0.000000053536 -516.945103466752 -0.000000015547 -516.945103467473 -0.000000000722 -516.945103467496 -0.000000000022 -516.945103467491 0.000000000005 -516.945103467 17 5.143469499614e+02 -2.500863403955e+03 8.208774391354e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015680. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.91D-15 1.39D-09 XBig12= 3.20D+02 1.03D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.91D-15 1.39D-09 XBig12= 1.03D+02 2.84D+00. 69 vectors produced by pass 2 Test12= 5.91D-15 1.39D-09 XBig12= 4.23D-01 8.13D-02. 69 vectors produced by pass 3 Test12= 5.91D-15 1.39D-09 XBig12= 1.11D-04 9.96D-04. 45 vectors produced by pass 4 Test12= 5.91D-15 1.39D-09 XBig12= 1.98D-08 1.55D-05. 4 vectors produced by pass 5 Test12= 5.91D-15 1.39D-09 XBig12= 2.11D-12 1.32D-07. 2 vectors produced by pass 6 Test12= 5.91D-15 1.39D-09 XBig12= 5.29D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 327 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.963 -7.964 115.361 4.506 4.862 61.819 290.419 -31.604 254.561 11.653 20.277 96.335 (Enter /mnt/data/applications/G09/g09/l716.exe) PT802.100S 2018-01-19T18:40:39.000+01:00 -18.79101 -13.98812 -9.98513 -9.96523 -9.93010 -9.92349 -9.91111 -9.90908 -9.90870 -9.90862 -9.90741 -9.89705 -0.98087 -0.82472 -0.78100 -0.72579 -0.68432 -0.67692 -0.62717 -0.57179 -0.55643 -0.53627 -0.50136 -0.46360 -0.44390 -0.42733 -0.40889 -0.40228 -0.38604 -0.37486 -0.37068 -0.36282 -0.34816 -0.34466 -0.33237 -0.31165 -0.30870 -0.30407 -0.29499 -0.23287 -0.22852 -0.22016 -0.20317 -0.07051 -0.03843 0.01828 0.04366 0.08458 0.09730 0.10833 0.10943 0.11310 0.11985 0.13182 0.14133 0.14390 0.15752 0.16332 0.16533 0.17019 0.17810 0.20270 0.21634 0.21858 0.22698 0.24501 0.25611 0.26469 0.27479 0.27906 0.29137 0.30096 0.30824 0.31618 0.33235 0.33522 0.33879 0.35132 0.36275 0.37203 0.37613 0.38728 0.39074 0.39282 0.40254 0.40748 0.41602 0.42207 0.43205 0.43994 0.47473 0.48218 0.50223 0.52006 0.54034 0.54697 0.57608 0.62209 0.62820 0.64874 0.66869 0.68328 0.70089 0.73992 0.79971 0.82035 0.85138 0.88114 0.91045 0.92442 0.94101 0.96058 0.97466 0.99125 1.02446 1.04082 1.05965 1.07776 1.08661 1.11258 1.12926 1.17798 1.21523 1.24055 1.27652 1.28901 1.39533 1.47422 1.48396 1.79050 22.28134 22.48185 22.49847 22.55414 22.59911 22.60281 22.62302 22.68075 22.68660 22.77439 31.55230 41.54944 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N C C C C C C C C C C H H H H H H H H H H H -0.299254 -0.108979 -0.027357 -0.511532 0.106288 -0.692485 0.304694 -0.360667 -0.350630 -0.220569 -0.222418 -0.230115 0.234596 0.233792 0.232671 0.238160 0.232183 0.214755 0.273063 0.266761 0.229481 0.228147 0.229418 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.299254 -0.108979 0.207238 -0.045069 0.106288 -0.007387 0.304694 -0.087604 -0.083870 0.008912 0.005728 -0.000697 0.00000 -4.87046996e-01 -3.69494276e-01 -2.70302194e-03 1.72962549e+02 -7.96399809e+00 1.15361012e+02 4.50594753e+00 4.86241004e+00 6.18189636e+01 -18.2605 -9.0933 -0.0009 -0.0007 -0.0006 3.5530 40.4469 66.6381 105.9543 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.3353 66.6189 105.9499 132.7721 218.4596 238.2625 307.5724 339.6888 403.8964 411.8345 444.4148 470.1328 614.0683 647.8590 670.3644 699.0202 702.8773 782.2578 792.6658 844.8743 863.7344 874.6323 915.2112 946.6608 954.7420 989.9250 992.7167 1002.4797 1004.5753 1032.1966 1042.1934 1083.5895 1091.9261 1118.5758 1172.7551 1183.5977 1200.4489 1250.9061 1272.0972 1312.1072 1320.0901 1341.4300 1386.4904 1390.2761 1437.4711 1460.1330 1464.4460 1475.0128 1481.0863 1582.8371 1604.9962 1622.4239 2986.6850 2999.5863 3038.9285 3056.4323 3083.8710 3099.8551 3127.5740 3140.3498 3154.6747 3166.6024 3174.5607 3.1545 4.5232 3.7942 4.0557 1.2901 2.3269 4.1664 2.9791 2.8437 2.9371 4.4523 3.7959 6.4289 4.8354 5.8447 1.8712 4.0837 1.8660 4.4619 7.3801 1.2455 3.1320 1.3687 1.4193 5.3276 6.2011 1.3798 6.3653 1.3223 2.0716 1.9653 1.5980 1.6061 1.7485 1.0560 1.1120 1.3374 2.1271 1.3223 1.4274 1.4788 1.5883 9.3338 1.2351 2.2520 1.0487 1.1091 1.1176 2.0912 6.5158 7.4353 6.8927 1.0363 1.0594 1.0935 1.1009 1.0983 1.1006 1.0852 1.0893 1.0941 1.0962 1.0993 0.0030 0.0118 0.0251 0.0421 0.0363 0.0778 0.2322 0.2025 0.2733 0.2935 0.5181 0.4943 1.4283 1.1958 1.5475 0.5387 1.1887 0.6728 1.6518 3.1038 0.5475 1.4116 0.6754 0.7494 2.8613 3.5804 0.8011 3.7689 0.7862 1.3004 1.2577 1.1055 1.1283 1.2890 0.8557 0.9178 1.1355 1.9611 1.2607 1.4479 1.5184 1.6839 10.5717 1.4066 2.7416 1.3173 1.4014 1.4327 2.7028 9.6181 11.2849 10.6898 5.4463 5.6163 5.9501 6.0592 6.1541 6.2309 6.2544 6.3290 6.4152 6.4765 6.5272 0.3490 0.4765 4.2558 2.2293 0.9143 2.0941 2.4329 0.8290 0.0176 1.9000 5.0900 0.9879 0.2562 27.6433 6.2048 51.7975 4.6423 46.3018 24.3534 28.2996 0.0017 1.0853 2.6731 5.8671 55.5982 1.7048 0.0036 117.2046 0.7129 19.7279 14.7239 5.0214 1.1677 2.6275 0.0174 9.5012 4.4007 53.7282 6.0388 24.5244 39.5357 5.9381 0.8308 23.9487 16.6587 9.9512 5.4693 15.0721 15.9660 30.9299 35.8646 37.4938 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