Gaussian 09 GINC-KIMIK2070 CBGUSER 000077953 EM64L-G09RevD.01 13-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 100.0776 0 1 AuxInfo=1/0/N:8,7,4,5,3,6,2,1/CRV:6.3,7.2/rA:20NN2CCCC3CCHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s2;s1;s6;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15403.inp" -scrdir="/scratch/" chk=000077953.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 000077953 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 2 2 0 0 0 0 0 0 1 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 (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 1 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 3 6 7 5 6 4 9 10 5 11 12 13 14 8 15 16 17 18 19 20 1.4599 1.3954 1.4558 1.4671 1.2963 1.5214 1.0959 1.0963 1.5217 1.0975 1.0952 1.0962 1.0954 1.5173 1.0945 1.0953 1.0945 1.0934 1.0941 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 5 1 1 1 4 4 9 3 3 3 5 5 11 2 2 2 4 4 13 1 1 2 1 1 1 15 15 16 6 6 6 18 18 19 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 7 6 4 9 10 9 10 10 5 11 12 11 12 12 4 13 14 13 14 14 2 8 8 15 16 17 16 17 17 18 19 20 19 20 20 119.823 116.5534 123.4648 116.8127 109.0911 110.958 109.2541 109.1871 110.4213 107.9233 109.6308 109.6495 110.2358 109.4974 110.3695 107.4247 112.0446 109.1866 108.4332 110.8257 109.0542 107.1459 126.5635 118.2663 115.1698 110.474 111.8266 110.4781 107.3656 109.0487 107.5281 109.7668 110.7299 109.6981 108.521 109.5515 108.545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 3 3 7 7 3 3 3 6 6 6 6 6 6 5 5 1 1 1 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 5 5 5 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 4 9 10 4 9 10 2 8 2 8 15 16 17 15 16 17 4 13 14 1 8 5 11 12 5 11 12 5 11 12 2 13 14 2 13 14 2 13 14 18 19 20 18 19 20 -25.008 -145.3385 95.7891 159.4146 39.0841 -79.7883 -1.2426 178.5012 174.0145 -6.2417 117.7088 -1.8116 -121.5399 -57.6915 -177.2119 63.0598 30.9143 -92.2495 151.3268 -1.5952 178.6541 51.8762 -68.3643 173.5682 173.2893 53.0488 -65.0187 -68.2042 171.5553 53.4878 -56.4673 65.7668 -176.5183 63.8657 -173.9002 -56.1852 -178.0791 -55.845 61.8699 -57.5891 -177.385 62.8332 122.1836 2.3876 -117.3941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 120 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= 2628 NPrTT= 13084 LenC2= 2595 LenP2D= 9609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.18D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00220 0.00415 0.00587 0.01150 0.01660 0.02215 0.03624 0.03684 0.04894 0.05571 0.05904 0.06278 0.06935 0.07339 0.07507 0.07595 0.07824 0.08170 0.09216 0.11077 0.11888 0.12786 0.15414 0.15988 0.16030 0.16203 0.16318 0.17005 0.19436 0.20622 0.22922 0.26356 0.29369 0.29577 0.30838 0.31213 0.33767 0.34012 0.34086 0.34113 0.34147 0.34196 0.34238 0.34324 0.34384 0.34434 0.34527 0.35065 0.36078 0.38082 0.40481 0.48065 0.68330 RFO step: Lambda=-3.34899458D-07. 1 2 3 0.00127024 0.00000274 0.00000000 0.00000401 0.00000365 0.00000365 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.79446 2.66645 2.77232 2.80725 2.49500 2.91122 2.09361 2.10437 2.92063 2.09054 2.08992 2.09961 2.08945 2.87230 2.10258 2.09270 2.07825 2.09087 2.07746 2.09060 2.08001 2.01641 2.15474 2.06802 1.92606 1.89036 1.92800 1.92943 1.92066 1.86836 1.90529 1.90267 1.91963 1.90873 1.94279 1.88424 1.98202 1.89838 1.87852 1.91730 1.92691 1.85602 2.19138 2.04901 2.04257 1.96064 1.91595 1.93832 1.87991 1.88634 1.87993 1.95441 1.86852 1.95977 1.89910 1.88285 1.89786 -0.53943 -2.65369 1.58843 2.86192 0.74766 -1.29341 0.07306 -3.09226 2.93315 -0.23217 1.22961 -0.86160 -2.93861 -1.63984 2.55214 0.47513 0.44373 -1.69691 2.58222 -0.01655 -3.13450 0.91315 -1.17092 3.04948 3.00398 0.91992 -1.14287 -1.21904 2.98008 0.91730 -0.88635 1.24383 -2.99789 1.19396 -2.95905 -0.91758 -3.00872 -0.87854 1.16293 -1.02146 -3.10155 1.09997 2.09847 0.01837 -2.06329 0.00013 -0.00009 0.00005 -0.00011 -0.00007 -0.00001 -0.00002 -0.00001 0.00005 0.00004 0.00003 0.00000 0.00003 0.00005 -0.00003 -0.00002 0.00009 -0.00002 0.00000 0.00002 -0.00005 0.00008 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00015 0.00011 0.00002 -0.00002 0.00003 -0.00001 -0.00004 0.00001 -0.00002 0.00000 -0.00005 0.00002 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00003 -0.00001 0.00003 0.00005 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00012 -0.00038 0.00009 0.00006 0.00011 0.00003 0.00002 0.00000 0.00015 0.00002 0.00006 -0.00004 0.00007 0.00019 -0.00005 0.00000 0.00008 0.00000 -0.00007 0.00007 0.00037 -0.00012 0.00031 0.00017 0.00031 0.00007 -0.00014 -0.00027 0.00003 -0.00002 0.00028 0.00001 0.00007 -0.00010 -0.00005 -0.00021 0.00011 -0.00012 0.00015 0.00009 -0.00023 -0.00001 -0.00015 -0.00028 0.00043 -0.00004 -0.00005 0.00023 -0.00011 -0.00004 0.00001 0.00026 -0.00009 -0.00034 0.00008 0.00007 0.00002 0.00142 0.00151 0.00157 -0.00079 -0.00070 -0.00064 -0.00103 -0.00090 0.00130 0.00144 0.00167 0.00188 0.00176 -0.00065 -0.00044 -0.00056 -0.00031 -0.00041 -0.00043 0.00040 0.00027 -0.00138 -0.00142 -0.00122 -0.00125 -0.00130 -0.00109 -0.00142 -0.00147 -0.00126 0.00084 0.00083 0.00074 0.00096 0.00094 0.00085 0.00060 0.00058 0.00049 0.00016 -0.00003 0.00020 0.00028 0.00008 0.00032 0.00023 -0.00009 0.00001 -0.00028 -0.00011 -0.00004 -0.00003 -0.00008 0.00009 0.00007 0.00003 0.00001 0.00004 0.00013 -0.00007 -0.00001 0.00011 -0.00007 0.00001 0.00001 0.00008 0.00034 0.00045 -0.00006 -0.00008 -0.00002 -0.00014 0.00013 -0.00005 0.00016 -0.00004 0.00008 -0.00008 0.00001 0.00010 -0.00008 -0.00016 0.00014 -0.00003 0.00009 -0.00002 -0.00001 0.00008 -0.00015 0.00010 -0.00015 0.00014 0.00014 -0.00011 -0.00024 0.00021 -0.00017 0.00003 -0.00005 0.00006 0.00012 0.00002 0.00133 0.00123 0.00112 -0.00216 -0.00226 -0.00237 -0.00198 -0.00040 0.00177 0.00336 -0.00164 -0.00151 -0.00195 -0.00524 -0.00510 -0.00554 0.00018 0.00007 0.00003 0.00114 -0.00043 -0.00012 -0.00015 -0.00006 -0.00011 -0.00014 -0.00005 0.00015 0.00011 0.00020 -0.00071 -0.00057 -0.00055 -0.00062 -0.00049 -0.00046 -0.00065 -0.00052 -0.00049 -0.00220 -0.00218 -0.00220 -0.00075 -0.00074 -0.00076 0.00035 -0.00048 0.00011 -0.00022 0.00001 -0.00002 -0.00001 -0.00007 0.00024 0.00008 0.00009 -0.00003 0.00010 0.00032 -0.00012 -0.00001 0.00019 -0.00008 -0.00006 0.00008 0.00045 0.00020 0.00074 0.00012 0.00024 0.00005 -0.00029 -0.00013 -0.00002 0.00015 0.00025 0.00009 0.00000 -0.00010 0.00005 -0.00029 -0.00004 0.00001 0.00012 0.00018 -0.00025 -0.00002 -0.00006 -0.00044 0.00052 -0.00019 0.00009 0.00037 -0.00022 -0.00028 0.00022 0.00009 -0.00006 -0.00039 0.00014 0.00019 0.00004 0.00275 0.00274 0.00269 -0.00295 -0.00296 -0.00301 -0.00301 -0.00130 0.00308 0.00479 0.00003 0.00037 -0.00019 -0.00589 -0.00555 -0.00611 -0.00013 -0.00034 -0.00039 0.00153 -0.00016 -0.00149 -0.00158 -0.00127 -0.00136 -0.00144 -0.00114 -0.00128 -0.00136 -0.00106 0.00013 0.00026 0.00019 0.00033 0.00046 0.00039 -0.00006 0.00006 0.00000 -0.00203 -0.00221 -0.00200 -0.00047 -0.00065 -0.00044 2.79481 2.66598 2.77242 2.80703 2.49501 2.91120 2.09360 2.10429 2.92087 2.09062 2.09002 2.09958 2.08956 2.87261 2.10246 2.09269 2.07844 2.09079 2.07740 2.09068 2.08046 2.01661 2.15548 2.06815 1.92630 1.89041 1.92771 1.92929 1.92063 1.86850 1.90554 1.90276 1.91963 1.90864 1.94284 1.88395 1.98198 1.89839 1.87864 1.91749 1.92666 1.85600 2.19133 2.04857 2.04309 1.96045 1.91604 1.93869 1.87969 1.88607 1.88015 1.95450 1.86846 1.95938 1.89924 1.88304 1.89790 -0.53668 -2.65095 1.59112 2.85897 0.74470 -1.29642 0.07004 -3.09356 2.93623 -0.22738 1.22964 -0.86123 -2.93880 -1.64573 2.54660 0.46902 0.44360 -1.69726 2.58183 -0.01502 -3.13466 0.91166 -1.17249 3.04821 3.00262 0.91847 -1.14401 -1.22031 2.97872 0.91624 -0.88621 1.24408 -2.99770 1.19429 -2.95859 -0.91719 -3.00878 -0.87848 1.16293 -1.02349 -3.10376 1.09797 2.09799 0.01772 -2.06373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000037 0.005548 0.001270 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.402309e-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 1 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 3 6 7 5 6 4 9 10 5 11 12 13 14 8 15 16 17 18 19 20 1.4788 1.411 1.467 1.4855 1.3203 1.5405 1.1079 1.1136 1.5455 1.1063 1.1059 1.1111 1.1057 1.52 1.1126 1.1074 1.0998 1.1064 1.0993 1.1063 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 3 3 6 5 1 1 1 4 4 9 3 3 3 5 5 11 2 2 2 4 4 13 1 1 2 1 1 1 15 15 16 6 6 6 18 18 19 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 7 6 4 9 10 9 10 10 5 11 12 11 12 12 4 13 14 13 14 14 2 8 8 15 16 17 16 17 17 18 19 20 19 20 20 119.1758 115.5319 123.4575 118.489 110.3553 108.3096 110.4661 110.5481 110.0456 107.0489 109.1649 109.0152 109.9869 109.3623 111.3137 107.9591 113.5614 108.7691 107.6314 109.8533 110.4038 106.3421 125.5569 117.3996 117.0304 112.3366 109.776 111.0575 107.7108 108.0794 107.7122 111.9797 107.0584 112.2864 108.8107 107.8792 108.7393 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-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 6 6 6 7 7 7 3 3 7 7 3 3 3 6 6 6 6 6 6 5 5 1 1 1 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 5 5 5 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 4 9 10 4 9 10 2 8 2 8 15 16 17 15 16 17 4 13 14 1 8 5 11 12 5 11 12 5 11 12 2 13 14 2 13 14 2 13 14 18 19 20 18 19 -30.9071 -152.0454 91.0102 163.9758 42.8375 -74.1069 4.1858 -177.1736 168.0572 -13.3022 70.4512 -49.3659 -168.3699 -93.9559 146.2269 27.2229 25.4239 -97.2259 147.9504 -0.9484 -179.5935 52.3195 -67.0886 174.7224 172.1155 52.7074 -65.4816 -69.8457 170.7462 52.5572 -50.784 71.266 -171.7664 68.4088 -169.5411 -52.5735 -172.3868 -50.3367 66.6309 -58.5252 -177.7057 63.0236 120.2333 1.0528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 100.0776 AuxInfo=1/0/N:8,7,4,5,3,6,2,1/CRV:6.3,7.2/rA:20NN2CCCC3CCHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s2;s1;s6;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.404661 0.000000 1.459874 2.902474 0.000000 2.428749 2.478725 1.521411 0.000000 2.795867 1.467128 2.487169 1.521743 0.000000 1.395374 1.296265 2.470721 2.721773 2.355518 0.000000 1.455761 3.727826 2.480032 3.751155 4.246711 2.511287 0.000000 2.500907 2.378123 3.852176 4.209068 3.738040 1.517295 2.922505 0.000000 2.115865 3.869246 1.095948 2.147506 3.434847 3.321495 2.633900 4.565769 0.000000 2.094877 3.355936 1.096259 2.163418 2.801663 3.019307 2.898359 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 1 N 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.15907 0.83125 0.81197 0.66006 0.93662 0.94983 1.22641 0.06866 0.04215 0.44777 1.15974 0.83035 0.88300 0.71750 0.89598 1.11110 0.92858 -0.07522 0.32499 0.29296 1.17428 0.81425 0.73461 0.59704 0.81377 0.89440 0.94654 0.05971 0.14536 0.19278 1.17421 0.81424 0.72475 0.60483 0.89560 0.88562 0.91375 0.16285 0.08131 0.17311 1.17426 0.81424 0.73311 0.62009 0.86048 0.87428 0.93038 0.14731 0.14848 0.19851 1.17443 0.81431 0.77782 0.25146 0.93193 0.82886 0.79036 -0.03132 0.07215 0.19699 1.17422 0.81439 0.73627 0.68718 0.84211 0.90882 0.95701 0.11175 0.16863 0.22158 1.17418 0.81426 0.72909 0.69724 0.89191 0.93223 0.92101 0.15927 0.23849 0.18989 0.52070 0.26061 0.52083 0.26269 0.51568 0.25796 0.51699 0.27701 0.51813 0.27579 0.52095 0.25154 0.51741 0.25239 0.51513 0.25928 0.51732 0.25031 0.51377 0.27455 0.50813 0.22187 0.51407 0.27345 0.9580 -3.5258 -0.0803 3.6545 -44.7277 -52.5742 -49.7273 1.1747 0.1561 0.3667 4.2820 -3.5644 -0.7176 1.1747 0.1561 0.3667 -6.4595 -11.7154 -0.5351 4.8604 1.2829 -0.5702 -1.2418 1.1369 1.0113 -0.1752 -705.0589 -512.4083 -93.4331 -10.7579 -2.8699 4.1231 0.2707 0.6297 -1.0731 -197.4669 -128.9947 -104.9037 0.4518 -0.7501 -0.7225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:8,7,4,5,3,6,2,1/CRV:6.3,7.2/rA:20NN2CCCC3CCHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s2;s1;s6;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.429169 0.000000 1.478766 2.909062 0.000000 2.478888 2.535940 1.540549 0.000000 2.853845 1.485535 2.515003 1.545529 0.000000 1.411027 1.320297 2.492412 2.802485 2.412693 0.000000 1.467046 3.761642 2.491800 3.810551 4.304624 2.534901 0.000000 2.505038 2.424350 3.871080 4.297353 3.803908 1.519955 2.937134 0.000000 2.107969 3.903286 1.107892 2.190627 3.485071 3.352161 2.619926 4.587615 0.000000 2.139716 3.347503 1.113583 2.188474 2.841884 3.030633 2.887335 4.358819 1.786315 0.000000 2.778675 2.859751 2.169716 1.106264 2.178576 3.046770 4.035902 4.387818 2.469565 3.091723 0.000000 3.433841 3.486431 2.181994 1.105940 2.203250 3.860940 4.649269 5.371922 2.566274 2.478659 1.789247 0.000000 3.336520 2.122125 2.851477 2.188490 1.111067 2.979104 4.672642 4.315075 3.878378 2.730260 3.093373 2.486774 0.000000 3.832503 2.103425 3.480547 2.191521 1.105692 3.245512 5.298844 4.485520 4.335973 3.869521 2.475559 2.594474 1.774360 0.000000 2.151948 4.255042 2.882316 4.327368 4.723460 3.119206 1.112636 3.486153 3.072924 2.843627 4.776995 5.037804 4.840480 5.794014 0.000000 2.116114 4.520601 2.683525 4.018648 4.850017 3.372519 1.107410 3.866327 2.332072 3.194459 4.089123 4.735576 5.292577 5.791740 1.792759 0.000000 2.126288 4.013641 3.429924 4.566434 4.862530 2.694561 1.099761 2.494461 3.604401 3.897443 4.647606 5.509743 5.314912 5.782431 1.790783 1.782381 0.000000 2.820267 3.173752 4.236568 4.696198 4.462908 2.189373 2.978940 1.106441 4.735250 4.903067 4.551039 5.796149 5.133814 5.076098 3.744877 3.694110 2.277499 0.000000 3.393230 2.445756 4.612982 4.742718 3.930892 2.121122 4.013311 1.099344 5.428415 5.071264 4.812301 5.795419 4.425475 4.402429 4.514691 4.937167 3.587039 1.793650 0.000000 2.855860 3.165235 4.236229 4.933668 4.462103 2.193068 2.871008 1.106298 4.933814 4.501777 5.184689 5.951178 4.755760 5.263153 3.099268 3.909844 2.341741 1.788772 1.792734 0.000000 2.8737881 2.0360113 1.2651324 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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= 2628 NPrTT= 13084 LenC2= 2593 LenP2D= 9578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.29D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -344.655316239999 -344.677642285681 -0.022326045682 -344.785868790159 -0.108226504478 -344.439225486460 0.346643303699 -344.809322541863 -0.370097055403 -344.844451559435 -0.035129017573 -344.844684650638 -0.000233091203 -344.844703482968 -0.000018832330 -344.844707569545 -0.000004086576 -344.844711382578 -0.000003813033 -344.844711603604 -0.000000221026 -344.844711538942 0.000000064662 -344.844711640438 -0.000000101496 -344.844711649658 -0.000000009221 -344.844711649730 -0.000000000071 -344.844711649757 -0.000000000027 -344.844711649755 0.000000000002 -344.844711650 17 3.435447493236e+02 -1.596316555730e+03 5.106921278866e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15919249. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.76890883e-01 -1.38714250e+00 -3.15868188e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001820172 -0.007372513 0.002399016 -0.019974174 0.015743680 -0.004113116 -0.005416732 0.002979455 0.001010696 -0.009429747 -0.005716359 -0.000655662 -0.003636773 0.005209860 0.006112105 0.021663111 0.007286784 0.003309984 0.004800682 0.006541244 0.000007260 -0.000294305 -0.008920677 0.000703852 0.004090368 -0.005978940 0.003062719 -0.004178922 -0.004823244 -0.008823668 0.001406816 0.000904486 0.005535027 -0.006005753 -0.004829651 -0.000726107 -0.003145383 -0.001396095 -0.008671712 -0.004892743 0.005625078 0.000621114 0.008292893 0.000212627 -0.005360207 -0.004795653 -0.003604128 -0.000208818 0.007928862 -0.000235871 0.005483179 0.008386647 -0.001732088 0.005364515 -0.005601909 0.001008074 -0.000638306 0.008982544 -0.000901720 -0.004411873 0.021663111 0.006486859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -344.851458626427 -344.851591170511 -0.000132544084 -344.851591402766 -0.000000232255 -344.851591579315 -0.000000176549 -344.851440709290 0.000150870025 -344.851440855401 -0.000000146112 -344.851440799139 0.000000056262 -344.851440997219 -0.000000198080 -344.851441003966 -0.000000006747 -344.851441004047 -0.000000000082 -344.851441004075 -0.000000000028 -344.851441004078 -0.000000000003 -344.851441004 12 3.430869057688e+02 -1.586256065083e+03 5.059411217189e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15918431. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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= 5460 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 O O O O O O O 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 -14.012654 -13.948838 -9.951828 -9.930723 -9.926725 -9.904415 -9.893971 -9.883050 -0.873482 -0.788599 -0.713087 -0.648858 -0.630373 -0.588539 -0.545344 -0.463217 -0.441884 -0.426690 -0.411974 -0.388557 -0.369493 -0.359559 -0.353272 -0.350118 -0.335634 -0.323787 -0.306212 -0.289304 -0.253441 -0.174060 -0.162259 0.007090 0.079043 0.082942 0.098731 0.109748 0.115664 0.130535 0.137310 0.149034 0.152160 0.166349 0.172363 0.175621 0.180704 0.192096 0.201507 0.217735 0.222823 0.235579 0.242909 0.248402 0.268958 0.290064 0.297400 0.316642 0.318904 0.334748 0.352763 0.358677 0.366595 0.396384 0.402159 0.417237 0.443034 0.467696 0.481733 0.491464 0.523504 0.578510 0.634778 0.681276 0.698490 0.737341 0.805985 0.817943 0.882278 0.890705 0.904496 0.944390 0.962433 1.009106 1.037416 1.040860 1.077522 1.101318 1.108211 1.135416 1.148362 1.163634 1.178921 1.278498 1.286108 1.355551 1.465820 1.473017 22.428868 22.515261 22.565020 22.601997 22.638737 22.658625 31.514655 31.575193 22.047663 22.047241 15.959006 15.958847 15.957811 15.958438 15.957338 15.955475 1.783756 1.912448 1.445995 1.545592 1.443086 1.562722 1.490402 1.291374 1.201194 1.204130 1.284081 1.038950 1.012004 1.164167 1.116828 1.204319 1.135781 1.388408 1.156799 1.411655 1.306217 1.858482 1.743243 1.769886 1.223664 1.158673 1.451482 1.219346 1.006845 1.091730 1.043980 1.048674 1.316594 1.012407 1.360307 1.219504 1.333783 1.174402 1.183315 1.475721 1.343127 1.372149 1.261972 1.703069 1.608511 1.297392 1.346302 1.300284 1.714300 1.999760 1.268754 2.098895 2.218283 2.019144 1.732336 1.604297 1.794591 2.467448 1.911672 2.965799 2.448189 2.940583 2.186764 2.087686 2.049200 2.275249 2.378113 2.834264 2.801348 3.014504 2.872912 2.802143 2.958367 2.855398 2.595448 2.804241 2.557314 2.573465 2.577315 2.663391 2.637264 2.705264 2.629146 2.644631 2.882328 2.882775 3.880329 3.840441 57.406688 57.408079 57.399830 57.399837 57.384145 57.377134 80.072983 80.068585 3.430869057688D+02 PT1033.099S 2017-06-13T15:43:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N C C C C C C H H H H H H H H H H H H -0.133785 -0.068992 -0.372739 -0.430274 -0.501123 0.193015 -0.621975 -0.747571 0.218692 0.216483 0.226359 0.205995 0.206082 0.227516 0.230201 0.225588 0.232370 0.211681 0.270002 0.212476 0.00000 -9.90442 -9.89397 -9.88305 -0.87348 -0.78860 -0.71309 -0.64886 -0.63037 -0.58854 -0.54534 -0.46322 -0.44188 -0.42669 -0.41197 -0.38856 -0.36949 -0.35956 -0.35327 -0.35012 -0.33563 -0.32379 -0.30621 -0.28930 -0.25344 -0.17406 -0.16226 0.00709 0.07904 0.08294 0.09873 0.10975 0.11566 0.13053 0.13731 0.14903 0.15216 0.16635 0.17236 0.17562 0.18070 0.19210 0.20151 0.21773 0.22282 0.23558 0.24291 0.24840 0.26896 0.29006 0.29740 0.31664 0.31890 0.33475 0.35276 0.35868 0.36660 0.39638 0.40216 0.41724 0.44303 0.46770 0.48173 0.49146 0.52350 0.57851 0.63478 0.68128 0.69849 0.73734 0.80599 0.81794 0.88228 0.89071 0.90450 0.94439 0.96243 1.00911 1.03742 1.04086 1.07752 1.10132 1.10821 1.13542 1.14836 1.16363 1.17892 1.27850 1.28611 1.35555 1.46582 1.47302 22.42887 22.51526 22.56502 22.60200 22.63874 22.65862 31.51466 31.57519 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 O|O|O|O|O|O|O|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 -14.01265 -13.94884 -9.95183 -9.93072 -9.92672 -9.90442 -9.89397 -9.88305 -0.87348 -0.78860 -0.71309 -0.64886 -0.63037 -0.58854 -0.54534 -0.46322 -0.44188 -0.42669 -0.41197 -0.38856 -0.36949 -0.35956 -0.35327 -0.35012 -0.33563 -0.32379 -0.30621 -0.28930 -0.25344 -0.17406 -0.16226 0.00709 0.07904 0.08294 0.09873 0.10975 0.11566 0.13053 0.13731 0.14903 0.15216 0.16635 0.17236 0.17562 0.18070 0.19210 0.20151 0.21773 0.22282 0.23558 0.24291 0.24840 0.26896 0.29006 0.29740 0.31664 0.31890 0.33475 0.35276 0.35868 0.36660 0.39638 0.40216 0.41724 0.44303 0.46770 0.48173 0.49146 0.52350 0.57851 0.63478 0.68128 0.69849 0.73734 0.80599 0.81794 0.88228 0.89071 0.90450 0.94439 0.96243 1.00911 1.03742 1.04086 1.07752 1.10132 1.10821 1.13542 1.14836 1.16363 1.17892 1.27850 1.28611 1.35555 1.46582 1.47302 22.42887 22.51526 22.56502 22.60200 22.63874 22.65862 31.51466 31.57519 0.59307 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.09777 0.06095 0.00964 -0.00063 0.03004 0.03949 0.01583 0.02977 -0.00539 -0.00335 -0.01042 -0.00918 0.00214 0.00774 -0.00341 -0.01038 -0.01300 0.00062 0.00595 -0.00095 -0.00581 -0.01673 -0.00035 0.00845 -0.05501 0.00652 0.04869 0.00497 -0.00106 0.01430 -0.01279 0.01463 0.00803 0.00699 0.00566 0.00163 -0.02488 -0.00704 0.00363 -0.01719 0.00874 -0.00111 -0.01984 0.02200 -0.03158 -0.01873 0.00217 0.00329 -0.01377 0.03629 -0.01671 -0.00972 -0.02535 -0.00172 0.00616 -0.00248 -0.00592 0.00733 0.00850 0.00678 -0.00127 -0.02051 0.01507 0.00616 0.00377 -0.00160 0.02319 -0.00275 -0.00253 0.01864 -0.00197 0.01328 -0.00790 -0.00933 -0.00541 -0.00737 -0.00090 -0.00565 0.00170 -0.01682 0.00840 -0.00671 0.01809 -0.01263 0.04832 -0.04682 0.12129 0.03928 -0.01101 -0.00154 -0.00099 -0.00291 -0.00074 -0.00050 -1.74648 0.22949 0.44311 0.00002 0.00003 0.00002 0.00001 0.00000 0.00001 0.00004 -0.12519 0.07845 0.01241 -0.00082 0.03883 0.05126 0.02063 0.03879 -0.00703 -0.00430 -0.01356 -0.01193 0.00284 0.01016 -0.00439 -0.01346 -0.01711 0.00078 0.00776 -0.00127 -0.00759 -0.02178 -0.00053 0.01106 -0.07190 0.00765 0.06283 0.00671 -0.00095 0.01772 -0.01683 0.01973 0.01032 0.00894 0.00812 0.00197 -0.03121 -0.00957 0.00425 -0.02233 0.01210 -0.00211 -0.02621 0.02894 -0.04199 -0.02586 0.00328 0.00541 -0.01847 0.05155 -0.02158 -0.01492 -0.03420 -0.00211 0.00778 -0.00281 -0.00668 0.00993 0.01269 0.00871 -0.00148 -0.02794 0.02283 0.00849 0.00620 -0.00082 0.03501 -0.00299 -0.00368 0.03051 -0.00308 0.02232 -0.01121 -0.01477 -0.00829 -0.01207 -0.00114 -0.00878 0.00228 -0.02790 0.01379 -0.01143 0.02980 -0.02160 0.07979 -0.07778 0.20524 0.06787 0.00717 0.00103 0.00074 0.00189 0.00034 0.00019 1.91613 -0.25237 0.01477 -0.00003 0.00007 0.00011 0.00027 0.00011 -0.00011 -0.00036 0.35330 -0.22720 -0.03537 0.00311 -0.11295 -0.15308 -0.06333 -0.11790 0.02110 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99 100 101 102 103 104 1 N 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.15914 0.83122 0.81445 0.68289 0.92785 0.94409 1.21311 0.07145 0.06206 0.43428 1.15979 0.83034 0.88379 0.73639 0.88448 1.10555 0.92041 -0.06518 0.33615 0.30257 1.17433 0.81426 0.73225 0.61221 0.80809 0.88756 0.93328 0.04235 0.14354 0.20083 1.17426 0.81426 0.72320 0.62330 0.88298 0.87475 0.91193 0.14495 0.08394 0.18200 1.17432 0.81426 0.73172 0.63568 0.84471 0.86491 0.92660 0.14425 0.14467 0.20013 1.17450 0.81433 0.77945 0.26450 0.92155 0.81757 0.78297 -0.03382 0.05729 0.20101 1.17426 0.81439 0.73321 0.70379 0.83643 0.90642 0.94468 0.12156 0.17069 0.22413 1.17420 0.81430 0.72571 0.71509 0.88843 0.92939 0.91509 0.16595 0.26231 0.19750 0.51558 0.27125 0.51331 0.27498 0.51224 0.26628 0.51215 0.28699 0.51223 0.28563 0.51587 0.25818 0.51074 0.27041 0.51195 0.26770 0.51403 0.23372 0.50802 0.27213 0.50597 0.22401 0.50892 0.27040 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N C C C C C C H H H H H H H H H H H H -0.140538 -0.094301 -0.348724 -0.415586 -0.481256 0.220663 -0.629573 -0.787995 0.213166 0.211712 0.221480 0.200860 0.202137 0.225949 0.218846 0.220351 0.252256 0.219855 0.270025 0.220672 0.00000 3.68553239e-01 -1.30925779e+00 -8.09543513e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9368 -3.3278 -0.2058 3.4633 -44.0008 -53.0356 -50.1402 1.3388 0.3869 0.5292 5.0581 -3.9767 -1.0814 1.3388 0.3869 0.5292 -4.2064 -10.7444 -3.0375 4.0125 1.9166 -0.4949 -2.0605 0.5746 1.0008 -0.0270 -718.3109 -530.1869 -94.5755 -9.3806 -4.6613 4.8839 -9.1720 -5.9511 -5.5274 -203.5334 -135.4017 -104.8376 -0.8182 -1.5661 -1.2548 0 -344.851441 5.09E-9 6.738E-5 3.7605408,-2.9565822,-0.8039586,0.9953492,0.2876611,0.3934598 C01 [X(C6H12N2)] 0.3685532 -1.3092578 -0.0809544 @ 0.000139540 0.000122853 -0.000211518 -0.000046960 -0.000133385 -0.000050688 -0.000148063 -0.000100792 0.000018310 0.000041542 -0.000016050 -0.000023743 0.000122291 0.000074341 -0.000026967 -0.000205614 0.000021691 0.000130454 -0.000011091 -0.000040077 0.000090958 0.000139622 -0.000009274 0.000046058 0.000000627 0.000019075 -0.000017022 -0.000004126 0.000049048 -0.000000803 -0.000014358 -0.000009105 0.000041098 -0.000024835 -0.000024514 0.000013573 -0.000005692 0.000032683 0.000004716 -0.000018045 0.000010641 0.000025308 0.000012940 -0.000002168 0.000028867 -0.000016393 0.000009309 -0.000030480 0.000086638 0.000038861 -0.000013656 -0.000029839 -0.000003724 -0.000004594 -0.000008462 -0.000004262 -0.000000872 -0.000009724 -0.000035151 -0.000019001 100.0776 AuxInfo=1/0/N:8,7,4,5,3,6,2,1/CRV:6.3,7.2/rA:20NN2CCCC3CCHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s2;s1;s6;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000077953 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.0776 0 1 AuxInfo=1/0/N:8,7,4,5,3,6,2,1/CRV:6.3,7.2/rA:20NN2CCCC3CCHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s2;s1;s6;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16193.inp" -scrdir="/scratch/" chk=000077953-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000077953 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 2 2 0 0 0 0 0 0 1 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 (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| 0.000192 0.000060 0.031960 0.009339 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.622026e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 392.3766054241 104 240 104 31 31 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 0 100.0776 AuxInfo=1/0/N:8,7,4,5,3,6,2,1/CRV:6.3,7.2/rA:20NN2CCCC3CCHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s2;s1;s6;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.429169 0.000000 1.478766 2.909061 0.000000 2.478888 2.535939 1.540549 0.000000 2.853845 1.485535 2.515003 1.545529 0.000000 1.411027 1.320297 2.492412 2.802485 2.412693 0.000000 1.467046 3.761642 2.491801 3.810552 4.304624 2.534901 0.000000 2.505038 2.424350 3.871079 4.297352 3.803908 1.519955 2.937133 0.000000 2.107969 3.903286 1.107892 2.190627 3.485071 3.352161 2.619926 4.587615 0.000000 2.139715 3.347503 1.113583 2.188473 2.841884 3.030633 2.887335 4.358819 1.786315 0.000000 2.778676 2.859751 2.169716 1.106264 2.178576 3.046770 4.035902 4.387819 2.469566 3.091723 0.000000 3.433841 3.486431 2.181994 1.105940 2.203249 3.860940 4.649269 5.371922 2.566275 2.478660 1.789247 0.000000 3.336521 2.122125 2.851477 2.188490 1.111067 2.979104 4.672642 4.315075 3.878378 2.730261 3.093373 2.486775 0.000000 3.832503 2.103426 3.480546 2.191521 1.105692 3.245513 5.298844 4.485520 4.335973 3.869521 2.475560 2.594474 1.774360 0.000000 2.151947 4.255041 2.882316 4.327367 4.723459 3.119205 1.112636 3.486152 3.072923 2.843627 4.776995 5.037804 4.840480 5.794013 0.000000 2.116114 4.520601 2.683526 4.018649 4.850017 3.372520 1.107410 3.866327 2.332073 3.194459 4.089123 4.735577 5.292578 5.791740 1.792759 0.000000 2.126288 4.013640 3.429924 4.566434 4.862530 2.694560 1.099761 2.494461 3.604401 3.897443 4.647606 5.509743 5.314912 5.782431 1.790783 1.782381 0.000000 2.820267 3.173751 4.236568 4.696198 4.462908 2.189372 2.978940 1.106441 4.735251 4.903067 4.551039 5.796149 5.133814 5.076098 3.744877 3.694111 2.277499 0.000000 3.393230 2.445756 4.612982 4.742718 3.930892 2.121122 4.013311 1.099345 5.428415 5.071264 4.812301 5.795419 4.425474 4.402429 4.514691 4.937168 3.587039 1.793650 0.000000 2.855860 3.165235 4.236230 4.933669 4.462104 2.193069 2.871008 1.106299 4.933815 4.501778 5.184690 5.951179 4.755760 5.263154 3.099267 3.909844 2.341741 1.788772 1.792735 0.000000 C6H12N2 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 0 100.0776 AuxInfo=1/0/N:8,7,4,5,3,6,2,1/CRV:6.3,7.2/rA:20NN2CCCC3CCHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s2;s1;s6;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 2.8737886 2.0360112 1.2651324 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= 2628 NPrTT= 13084 LenC2= 2593 LenP2D= 9578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.29D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -344.676007931257 -344.692279859953 -0.016271928696 -344.789362648960 -0.097082789007 -344.500206408833 0.289156240127 -344.824914588235 -0.324708179402 -344.851265685117 -0.026351096881 -344.851536250605 -0.000270565489 -344.851552534126 -0.000016283520 -344.851556173029 -0.000003638903 -344.851436360070 0.000119812959 -344.851436521263 -0.000000161193 -344.851436447913 0.000000073350 -344.851436589309 -0.000000141396 -344.851436597301 -0.000000007992 -344.851436597395 -0.000000000094 -344.851436597423 -0.000000000028 -344.851436597427 -0.000000000004 -344.851436597 17 3.430869277161e+02 -1.586256099739e+03 5.059411300017e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15918607. IVT= 52462 IEndB= 52462 NGot= 402653184 MDV= 387692193 LenX= 387692193 LenY= 387680936 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= 5460 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= 402652876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15918363. 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= 5460 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= 3.59D-15 1.59D-09 XBig12= 1.04D+02 5.19D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.59D-15 1.59D-09 XBig12= 3.33D+01 1.52D+00. 60 vectors produced by pass 2 Test12= 3.59D-15 1.59D-09 XBig12= 5.42D-02 3.33D-02. 60 vectors produced by pass 3 Test12= 3.59D-15 1.59D-09 XBig12= 1.50D-05 5.31D-04. 24 vectors produced by pass 4 Test12= 3.59D-15 1.59D-09 XBig12= 8.83D-10 4.24D-06. 2 vectors produced by pass 5 Test12= 3.59D-15 1.59D-09 XBig12= 5.10D-14 3.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 266 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.223 5.060 82.863 -1.364 0.255 57.026 144.440 23.380 145.215 -5.338 -1.561 93.600 (Enter /mnt/data/applications/G09/g09/l716.exe) PT409S 2017-06-13T15:45:29.000+02:00 -14.01265 -13.94884 -9.95183 -9.93072 -9.92672 -9.90441 -9.89397 -9.88305 -0.87348 -0.78860 -0.71309 -0.64886 -0.63037 -0.58854 -0.54534 -0.46322 -0.44188 -0.42669 -0.41197 -0.38856 -0.36949 -0.35956 -0.35327 -0.35012 -0.33563 -0.32379 -0.30621 -0.28930 -0.25344 -0.17406 -0.16226 0.00709 0.07904 0.08294 0.09873 0.10975 0.11566 0.13053 0.13731 0.14903 0.15216 0.16635 0.17236 0.17562 0.18070 0.19209 0.20150 0.21773 0.22282 0.23558 0.24292 0.24840 0.26896 0.29006 0.29740 0.31664 0.31890 0.33475 0.35276 0.35867 0.36660 0.39639 0.40215 0.41724 0.44304 0.46770 0.48175 0.49146 0.52352 0.57851 0.63479 0.68129 0.69848 0.73733 0.80598 0.81794 0.88229 0.89070 0.90450 0.94440 0.96243 1.00911 1.03741 1.04085 1.07752 1.10132 1.10821 1.13541 1.14836 1.16363 1.17892 1.27850 1.28611 1.35554 1.46583 1.47302 22.42887 22.51526 22.56502 22.60200 22.63874 22.65863 31.51466 31.57519 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 N N C C C C C C H H H H H H H H H H H H -0.140539 -0.094312 -0.348695 -0.415618 -0.481238 0.220704 -0.629589 -0.788005 0.213159 0.211703 0.221480 0.200864 0.202138 0.225943 0.218845 0.220350 0.252259 0.219854 0.270024 0.220673 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N N C C C C C C -0.140539 -0.094312 0.076167 0.006726 -0.053157 0.220704 0.061865 -0.077454 0.00000 3.39540070e-01 1.31881050e+00 4.38841436e-02 9.12225322e+01 5.06036013e+00 8.28628358e+01 -1.36424478e+00 2.55431809e-01 5.70261416e+01 -18.8421 -12.1062 0.0007 0.0008 0.0009 9.8678 78.4292 94.7765 170.1712 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 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 78.3457 94.6287 170.1683 209.3744 250.7964 304.6897 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