Gaussian 09 GINC-KIMIK2151 CBGUSER 000110778 EM64L-G09RevD.01 9-Aug-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:6,7,8,5,4,3,2,1/E:(2,3)/rA:24NNCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s1;s1;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4752.inp" -scrdir="/scratch/" chk=000110778.chk nprocshared=12 mem=21GB #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 000110778 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 12 12 12 12 12 12 1 1 1 1 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 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 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 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 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 4 7 8 5 23 24 4 5 6 9 10 11 12 13 14 15 16 17 18 19 20 21 22 1.4591 1.4636 1.4636 1.4588 1.0178 1.018 1.5434 1.541 1.5335 1.0973 1.0993 1.0975 1.0963 1.0945 1.0947 1.0951 1.0959 1.0958 1.0961 1.0957 1.0963 1.094 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 4 4 7 5 5 23 4 4 4 5 5 6 1 1 1 3 3 10 2 2 2 3 3 12 3 3 3 14 14 15 1 1 1 17 17 18 1 1 1 20 20 21 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 8 8 23 24 24 5 6 9 6 9 9 3 10 11 10 11 11 3 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 110.5737 110.5879 110.3296 110.6281 110.3929 106.6864 113.8969 111.2255 109.0635 109.6425 107.1755 105.4069 113.6291 110.3592 109.2685 108.4906 108.8812 105.915 112.0624 108.4694 108.9716 109.6945 111.1645 106.2778 112.2865 111.2901 109.999 108.5419 107.0516 107.4656 110.5849 112.2084 110.5714 108.3882 106.5221 108.3638 112.3483 112.1766 110.2329 108.9783 107.6742 105.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 23 23 23 24 24 24 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 10 11 3 10 11 17 18 19 17 18 19 20 21 22 20 21 22 3 12 13 3 12 13 1 10 11 1 10 11 1 10 11 2 12 13 2 12 13 2 12 13 14 15 16 14 15 16 14 15 16 -178.7297 59.1575 -56.9185 58.7635 -63.3493 -179.4253 59.218 -61.9334 176.9559 -178.1244 60.7242 -60.3866 53.9948 -69.1863 174.0859 -68.6544 168.1645 51.4367 61.3476 -59.9006 -175.1976 -56.509 -177.7572 66.9458 54.6124 177.7546 -67.4138 179.1196 -57.7383 57.0934 -65.0469 58.0953 172.9269 64.9738 -174.4863 -57.2395 -60.3779 60.162 177.4088 -174.3049 -53.765 63.4818 -55.3862 -177.2942 63.7187 71.487 -50.421 -169.4081 -173.4514 64.6406 -54.3466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 144 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 24 24 24 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= 3240 NPrTT= 15792 LenC2= 3182 LenP2D= 11406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.32D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00298 0.00448 0.00637 0.00821 0.00847 0.01047 0.02425 0.02592 0.03648 0.03854 0.04136 0.04856 0.05036 0.05265 0.05409 0.05536 0.05628 0.07045 0.07084 0.07400 0.07494 0.09725 0.10127 0.13125 0.13383 0.14397 0.15827 0.15879 0.16000 0.16000 0.16003 0.16009 0.16023 0.16054 0.16137 0.16559 0.16774 0.17204 0.17872 0.18547 0.23786 0.24696 0.28991 0.29893 0.30275 0.33704 0.33850 0.33892 0.34051 0.34101 0.34109 0.34144 0.34158 0.34173 0.34189 0.34285 0.34347 0.34432 0.34867 0.36567 0.36646 0.37774 0.39721 0.44674 0.44730 RFO step: Lambda=-5.49368032D-08. 1 2 0.00036784 0.00000009 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A42 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 2.80389 2.79329 2.79232 2.78192 1.93512 1.93590 2.92775 2.95662 2.92313 2.09927 2.12226 2.09495 2.09527 2.08719 2.09427 2.08917 2.09117 2.08823 2.11721 2.08811 2.11737 2.08467 2.08774 1.94803 1.97687 1.94354 2.01429 1.96628 1.97384 1.95140 1.90654 1.90652 1.94740 1.87026 1.87972 1.99904 1.94610 1.87064 1.89442 1.88685 1.86087 2.03385 1.89786 1.86567 1.89238 1.90042 1.86702 1.93499 1.93804 1.94739 1.88290 1.87489 1.88288 1.91591 1.97750 1.91603 1.88191 1.88642 1.88358 1.97220 1.92838 1.90994 1.88452 1.88554 1.88055 -2.96138 1.16197 -0.86841 1.11157 -1.04827 -3.07865 0.98213 -1.12273 3.05339 -3.07277 1.10556 -1.00151 1.05981 -1.05373 -3.12163 -1.15280 3.01684 0.94894 1.07960 -1.06451 -3.07448 -1.22389 2.91518 0.90520 0.83916 3.02637 -1.24475 3.00332 -1.09266 0.91941 -1.22790 0.95931 2.97137 0.89070 3.03765 -1.22007 -1.25035 0.89661 2.92207 2.97922 -1.15701 0.86846 -1.16756 3.02270 0.92147 0.99895 -1.09398 3.08799 3.04687 0.95394 -1.14729 0.00001 0.00002 0.00000 0.00008 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00006 0.00003 0.00012 0.00002 -0.00002 -0.00007 -0.00009 -0.00002 0.00002 0.00003 0.00002 -0.00003 -0.00002 0.00002 0.00003 -0.00005 -0.00001 0.00003 -0.00002 0.00003 0.00001 -0.00004 0.00004 -0.00003 0.00015 -0.00019 -0.00008 0.00010 -0.00001 -0.00008 -0.00009 0.00003 -0.00009 0.00026 -0.00013 -0.00003 -0.00003 0.00006 0.00009 0.00006 -0.00005 -0.00022 0.00000 0.00007 -0.00001 0.00024 -0.00017 -0.00002 0.00008 -0.00010 0.00018 0.00003 -0.00005 0.00001 -0.00007 -0.00003 0.00016 0.00000 0.00000 -0.00011 -0.00007 -0.00008 0.00003 0.00023 0.00019 0.00024 0.00020 -0.00003 0.00002 -0.00002 0.00003 0.00010 0.00015 0.00015 0.00022 0.00027 -0.00003 0.00014 -0.00004 -0.00019 -0.00002 -0.00020 -0.00018 -0.00006 -0.00023 -0.00007 0.00005 -0.00012 0.00011 0.00002 0.00016 0.00008 -0.00001 0.00014 0.00029 0.00020 0.00035 0.00000 -0.00027 0.00005 0.00009 -0.00017 0.00014 -0.00018 -0.00045 -0.00014 0.00070 0.00095 0.00086 0.00065 0.00089 0.00081 0.00071 0.00096 0.00087 0.00005 0.00002 0.00000 0.00021 0.00003 0.00008 0.00010 0.00000 -0.00003 -0.00001 -0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00004 -0.00002 0.00001 -0.00013 -0.00032 -0.00001 0.00006 0.00004 -0.00006 0.00007 -0.00003 -0.00008 -0.00003 -0.00003 0.00003 -0.00006 0.00010 -0.00001 -0.00005 -0.00005 -0.00008 0.00008 0.00005 0.00006 -0.00006 0.00002 0.00002 -0.00003 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00004 0.00003 0.00000 0.00001 0.00002 0.00023 0.00035 0.00036 0.00020 0.00032 0.00033 0.00027 0.00024 0.00027 0.00028 0.00025 0.00029 0.00023 0.00027 0.00026 0.00018 0.00022 0.00020 -0.00007 -0.00010 -0.00010 0.00040 0.00036 0.00036 -0.00045 -0.00056 -0.00054 -0.00030 -0.00040 -0.00039 -0.00041 -0.00051 -0.00050 0.00029 0.00025 0.00040 0.00015 0.00011 0.00026 0.00022 0.00019 0.00033 -0.00088 -0.00081 -0.00088 -0.00073 -0.00067 -0.00073 -0.00077 -0.00071 -0.00077 0.00006 0.00008 0.00003 0.00033 0.00005 0.00006 0.00003 -0.00008 -0.00005 0.00000 -0.00002 0.00001 -0.00005 -0.00001 0.00002 0.00005 -0.00006 -0.00001 0.00003 -0.00002 0.00004 0.00001 -0.00004 0.00009 -0.00005 0.00017 -0.00031 -0.00040 0.00009 0.00004 -0.00005 -0.00016 0.00011 -0.00012 0.00018 -0.00016 -0.00006 0.00000 0.00000 0.00019 0.00005 -0.00010 -0.00027 -0.00008 0.00015 0.00004 0.00030 -0.00023 0.00001 0.00010 -0.00013 0.00019 0.00005 -0.00005 0.00003 -0.00009 -0.00002 0.00017 -0.00003 -0.00002 -0.00015 -0.00004 -0.00007 0.00004 0.00025 0.00042 0.00059 0.00057 0.00017 0.00034 0.00031 0.00030 0.00034 0.00042 0.00043 0.00047 0.00055 0.00020 0.00042 0.00022 -0.00001 0.00020 0.00000 -0.00025 -0.00017 -0.00034 0.00033 0.00042 0.00025 -0.00034 -0.00054 -0.00038 -0.00021 -0.00041 -0.00025 -0.00012 -0.00031 -0.00015 0.00029 -0.00001 0.00044 0.00024 -0.00006 0.00039 0.00004 -0.00026 0.00020 -0.00017 0.00013 -0.00001 -0.00008 0.00023 0.00008 -0.00006 0.00024 0.00010 2.80395 2.79337 2.79235 2.78225 1.93517 1.93596 2.92778 2.95653 2.92308 2.09928 2.12224 2.09496 2.09522 2.08719 2.09429 2.08922 2.09110 2.08822 2.11724 2.08809 2.11741 2.08468 2.08770 1.94812 1.97682 1.94371 2.01398 1.96589 1.97393 1.95144 1.90649 1.90636 1.94750 1.87014 1.87990 1.99888 1.94603 1.87064 1.89442 1.88704 1.86092 2.03375 1.89760 1.86559 1.89254 1.90046 1.86731 1.93476 1.93805 1.94749 1.88277 1.87509 1.88293 1.91586 1.97753 1.91594 1.88189 1.88659 1.88355 1.97218 1.92824 1.90990 1.88445 1.88558 1.88081 -2.96095 1.16256 -0.86785 1.11174 -1.04793 -3.07834 0.98243 -1.12238 3.05381 -3.07234 1.10604 -1.00096 1.06001 -1.05332 -3.12141 -1.15281 3.01704 0.94895 1.07935 -1.06468 -3.07482 -1.22356 2.91559 0.90545 0.83882 3.02583 -1.24513 3.00311 -1.09306 0.91916 -1.22802 0.95900 2.97122 0.89098 3.03764 -1.21963 -1.25011 0.89655 2.92247 2.97926 -1.15727 0.86865 -1.16773 3.02283 0.92146 0.99888 -1.09375 3.08807 3.04681 0.95418 -1.14719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000014 0.001227 0.000368 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.433151e-08 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 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 4 7 8 5 23 24 4 5 6 9 10 11 12 13 14 15 16 17 18 19 20 21 22 1.4838 1.4781 1.4776 1.4721 1.024 1.0244 1.5493 1.5646 1.5469 1.1109 1.1231 1.1086 1.1088 1.1045 1.1082 1.1055 1.1066 1.105 1.1204 1.105 1.1205 1.1032 1.1048 -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|-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 A42 4 4 7 5 5 23 4 4 4 5 5 6 1 1 1 3 3 10 2 2 2 3 3 12 3 3 3 14 14 15 1 1 1 17 17 18 1 1 1 20 20 21 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 8 8 23 24 24 5 6 9 6 9 9 3 10 11 10 11 11 3 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 111.614 113.2661 111.3568 115.4102 112.6597 113.0929 111.807 109.2365 109.2355 111.5776 107.1582 107.7001 114.5363 111.5031 107.18 108.5421 108.1085 106.6198 116.5308 108.7395 106.8953 108.4256 108.8861 106.9722 110.8666 111.0415 111.5772 107.8821 107.4235 107.8809 109.7735 113.3023 109.7803 107.8253 108.084 107.9209 112.9985 110.4882 109.4316 107.9753 108.0337 107.7477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 23 23 23 24 24 24 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 10 11 3 10 11 17 18 19 17 18 19 20 21 22 20 21 22 3 12 13 3 12 13 1 10 11 1 10 11 1 10 11 2 12 13 2 12 13 2 12 13 14 15 16 14 15 16 14 15 -169.6745 66.576 -49.7564 63.6881 -60.0615 -176.3938 56.2717 -64.3274 174.9461 -176.0568 63.3441 -57.3824 60.7224 -60.3745 -178.8563 -66.0508 172.8523 54.3705 61.8568 -60.992 -176.155 -70.1238 167.0274 51.8644 48.0805 173.3984 -71.3189 172.0775 -62.6046 52.6781 -70.3536 54.9642 170.2469 51.0331 174.0448 -69.9049 -71.6396 51.3721 167.4224 170.6968 -66.2915 49.7588 -66.8961 173.1877 52.7966 57.2358 -62.6803 176.9285 174.5726 54.6565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 100.0776 AuxInfo=1/0/N:6,7,8,5,4,3,2,1/E:(2,3)/rA:24NNCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s1;s1;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.638486 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2.975955 1.472127 1.564575 2.578593 0.000000 3.875052 3.224919 1.546852 2.524328 2.573078 0.000000 1.478146 4.311458 3.850093 2.449936 4.296134 4.951946 0.000000 1.477629 4.338208 3.079196 2.473248 3.547825 4.519342 2.441133 0.000000 2.894513 3.481746 1.110888 2.183673 2.169670 2.161416 4.276604 2.858432 0.000000 2.164338 4.113644 2.183613 1.123051 3.536237 2.770027 2.791356 2.768495 2.472936 0.000000 2.098152 2.817603 2.167257 1.108601 2.892380 2.674712 2.584356 3.401428 3.081518 1.789535 0.000000 4.035646 2.108387 2.184921 3.519720 1.108768 2.730613 5.391250 4.427296 2.522945 4.350162 3.832640 0.000000 2.741497 2.081381 2.187808 2.892461 1.104494 3.507193 4.101510 2.998323 2.418108 3.850058 3.404410 1.778828 0.000000 4.167398 2.919910 2.200496 2.834756 2.809569 1.108242 5.058292 5.096541 3.093515 3.234195 2.529701 3.023920 3.856176 0.000000 4.729392 3.658292 2.200677 3.496437 2.854777 1.105541 5.926268 5.187208 2.475218 3.747313 3.731118 2.560995 3.782845 1.789649 0.000000 4.173301 4.202060 2.208239 2.729637 3.544391 1.106599 5.086229 4.734052 2.556378 2.510152 2.922510 3.776612 4.365642 1.785271 1.788307 0.000000 2.123961 4.070027 4.070418 2.672855 4.404057 4.955398 1.105042 3.397512 4.735856 3.130180 2.322593 5.500356 4.401193 4.816970 5.978838 5.136381 0.000000 2.179543 5.201304 4.287967 2.796833 5.045567 5.238564 1.120380 2.780473 4.587157 2.673550 3.007560 6.100513 4.920030 5.428302 6.247555 5.133767 1.798430 0.000000 2.124001 4.838649 4.657463 3.405123 4.862001 5.893467 1.104981 2.673095 4.990472 3.807139 3.590354 5.950060 4.445629 6.014606 6.809231 6.103604 1.788898 1.799475 0.000000 2.175446 5.205033 3.509514 2.793598 4.339173 4.754144 2.797658 1.120465 3.125483 2.618441 3.770715 5.156196 3.939450 5.431661 5.443160 4.711884 3.812560 2.672747 3.140690 0.000000 2.131066 4.122021 2.743503 2.744993 3.048980 4.222675 3.399406 1.103160 2.261759 3.141358 3.751861 3.735515 2.400812 4.924174 4.681428 4.567798 4.232259 3.814210 3.654019 1.798697 0.000000 2.118989 4.888835 4.064054 3.419682 4.251055 5.549094 2.643959 1.104783 3.872468 3.776752 4.208981 5.134605 3.500972 6.057217 6.199437 5.818195 3.646866 3.068783 2.395713 1.800671 1.783402 0.000000 4.018206 1.024021 2.899614 3.394138 2.123557 3.025653 4.867511 5.112891 3.904126 4.355078 2.929473 2.481682 2.984493 2.408744 3.429532 3.993566 4.465398 5.665557 5.517299 5.872204 4.928894 5.755751 0.000000 2.832834 1.024435 2.921639 2.845347 2.092519 3.756886 3.545340 3.994227 3.827313 3.950040 2.505915 2.978677 2.358621 3.435531 4.391727 4.587298 3.214200 4.517295 3.993311 4.895521 4.021013 4.414816 1.709094 0.000000 2.6900026 1.2276598 1.1174644 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= 112 112 112 112 112 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3240 NPrTT= 15792 LenC2= 3184 LenP2D= 11387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.57D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -346.989432784274 -347.055220836801 -0.065788052528 -347.214207735383 -0.158986898582 -347.215871003302 -0.001663267919 -347.218196550648 -0.002325547346 -347.218221476015 -0.000024925367 -347.218226580291 -0.000005104277 -347.218099030909 0.000127549382 -347.218099210927 -0.000000180018 -347.218099242966 -0.000000032039 -347.218099278899 -0.000000035933 -347.218099279598 -0.000000000699 -347.218099279663 -0.000000000065 -347.218099279663 0.000000000001 -347.218099279662 0.000000000000 -347.218099280 15 3.458605216486e+02 -1.651260109144e+03 5.358990117842e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21070594. IVT= 58246 IEndB= 58246 NGot= 2818572288 MDV= 2798489087 LenX= 2798489087 LenY= 2798476102 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.68850967e-01 -9.66107421e-01 -2.82636309e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000950267 0.007176246 0.004955002 -0.004898993 0.010506473 -0.004629673 -0.002634963 -0.005974210 0.006726549 -0.014840320 0.003315553 0.002746005 0.004707975 -0.000489112 0.001007490 0.005175581 -0.006268496 -0.003083651 0.000245053 0.011170476 -0.001017587 0.004872265 0.010946346 0.009513913 0.004574939 -0.003890609 0.006337909 0.002818953 -0.015224522 -0.003614949 -0.001057948 0.004615944 -0.006381547 -0.005604131 -0.002657899 0.004013130 0.006272031 0.003357531 0.001094100 -0.002560693 0.003090665 -0.006793765 -0.005629871 0.000341679 0.003791637 0.000790002 -0.006760154 -0.002293045 -0.003327296 0.001484506 -0.005456620 0.007121631 -0.012649588 -0.004738962 0.004100150 0.002426662 0.003899381 0.002964926 -0.014766371 -0.000270009 -0.006441526 -0.001044903 0.001776312 0.005588050 0.003215920 -0.000515940 -0.012136522 -0.000974297 -0.002540418 0.008950440 0.009052160 -0.004525265 0.015224522 0.006058561 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -347.227275202245 -347.227283540595 -0.000008338350 -347.227283515095 0.000000025500 -347.227283575592 -0.000000060497 -347.227283577222 -0.000000001630 -347.227283577293 -0.000000000071 -347.227283577309 -0.000000000016 -347.227283577310 -0.000000000001 -347.227283577 8 3.453459916467e+02 -1.643271446530e+03 5.323357313898e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21070182. IVT= 58246 IEndB= 58246 NGot= 2818572288 MDV= 2798489087 LenX= 2798489087 LenY= 2798476102 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 -13.987959 -13.954320 -9.911808 -9.909086 -9.907554 -9.902431 -9.892515 -9.881136 -0.833021 -0.781439 -0.700198 -0.634193 -0.619599 -0.588262 -0.535909 -0.487409 -0.435553 -0.423942 -0.417416 -0.401738 -0.384040 -0.365515 -0.350954 -0.343070 -0.340819 -0.324917 -0.320743 -0.309937 -0.291492 -0.279088 -0.275184 -0.164221 -0.154951 0.060620 0.077700 0.095620 0.106689 0.116957 0.120197 0.127605 0.138496 0.143520 0.148653 0.161668 0.167761 0.173600 0.179882 0.191164 0.194784 0.197308 0.206379 0.214925 0.219785 0.238195 0.255157 0.266892 0.269657 0.273230 0.290094 0.327731 0.329606 0.339847 0.352286 0.361263 0.371144 0.381021 0.397406 0.401725 0.419669 0.445721 0.460221 0.477695 0.519363 0.536947 0.543263 0.648867 0.667048 0.707103 0.728439 0.812646 0.857881 0.875805 0.907073 0.943423 0.958389 0.980263 0.993080 1.026091 1.041271 1.057153 1.066513 1.078800 1.081605 1.121811 1.139872 1.145642 1.180515 1.196842 1.241651 1.253551 1.308866 1.361939 1.435093 1.551799 22.490185 22.551880 22.596469 22.632582 22.642170 22.681144 31.483487 31.537070 22.050179 22.049887 15.958549 15.957721 15.957724 15.959910 15.958784 15.957086 1.735116 1.755460 1.474692 1.412888 1.431067 1.435374 1.474402 1.364146 1.125056 1.053911 1.059899 1.197764 1.004832 1.288851 1.139130 1.086280 1.089615 1.137545 1.158924 1.287691 1.240560 1.216334 1.352521 1.640159 1.660939 1.120610 1.116021 1.150837 1.420640 1.187973 1.211189 1.023043 1.021092 1.119536 1.269816 1.246234 1.010839 1.049430 1.136980 1.210847 1.247852 1.388655 1.416909 1.260428 1.397762 1.574060 1.481282 1.640303 1.280020 1.125329 1.332105 1.237439 1.473989 1.479054 1.577919 2.087123 2.250296 1.843916 1.968986 1.222828 2.588190 2.045453 1.921154 2.149594 2.227332 2.137450 2.189133 2.146113 2.231886 1.938112 2.288822 2.495357 2.940686 2.990072 2.692454 2.905610 2.935097 2.970703 3.185744 2.676606 2.724443 2.693212 3.007203 2.680522 2.573696 2.631208 2.662733 2.768103 2.633979 2.658087 2.634447 2.582898 2.741849 3.147397 3.337872 3.755699 57.403705 57.394741 57.397649 57.399788 57.398528 57.375799 80.073813 80.071287 3.453459916467D+02 PT743.100S Wed Aug 9 19:59:13 2017 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 24 N N C C C C C C H H H H H H H H H H H H H H H H -0.052770 -0.509751 -0.079944 -0.396831 -0.459861 -0.740065 -0.629091 -0.659860 0.211016 0.192922 0.201542 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-0.48920 -0.53814 0.14439 0.26920 0.26744 -0.27954 0.03943 -0.23493 0.18151 0.27355 -0.00820 -0.10991 0.08277 0.23286 0.41784 -0.68090 -0.21998 0.46577 -0.41333 0.10773 -0.00775 -0.89029 1.41264 -0.29975 -0.55679 0.09747 -0.02247 -0.33477 0.21335 0.19047 0.33767 0.54138 1.03954 -1.33442 0.27455 1.21310 -0.04598 -0.03382 -0.10031 0.10517 0.13765 0.04986 -0.28880 0.10596 0.20958 -0.16668 0.22090 0.15428 0.34397 -0.01981 0.01354 0.01203 0.02343 0.01378 0.02180 -0.07708 -0.00732 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15941 0.83093 0.83204 0.73891 0.95267 1.15214 0.90112 0.13350 0.34872 0.04638 1.15929 0.83123 0.83427 0.73443 0.99462 1.10842 0.97921 0.21843 0.45376 0.24449 1.17437 0.81410 0.72665 0.55048 0.84512 0.87495 0.88186 0.04192 0.05119 0.11002 1.17438 0.81417 0.73173 0.62242 0.84240 0.87558 0.89651 0.06521 0.19917 0.14813 1.17436 0.81428 0.73049 0.61876 0.93729 0.83463 0.84294 0.20996 0.10789 0.13041 1.17426 0.81430 0.72306 0.70130 0.89324 0.90350 0.90311 0.19044 0.20898 0.20458 1.17431 0.81431 0.73477 0.68129 0.86275 0.93016 0.87737 0.15515 0.21460 0.16579 1.17429 0.81434 0.73333 0.69195 0.92472 0.91921 0.83116 0.20880 0.21252 0.11776 0.51717 0.28305 0.51122 0.30254 0.51507 0.27992 0.51589 0.28738 0.51636 0.26360 0.51027 0.29455 0.51102 0.27103 0.51053 0.27560 0.51394 0.26573 0.50868 0.30331 0.51322 0.26441 0.50840 0.30269 0.51548 0.25156 0.51320 0.26654 0.50460 0.24234 0.49974 0.21026 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 24 N N C C C C C C H H H H H H H H H H H H H H H H -0.095828 -0.558150 -0.070663 -0.369702 -0.401007 -0.716777 -0.610481 -0.628077 0.199774 0.186240 0.205018 0.196735 0.220040 0.195179 0.217954 0.213871 0.220326 0.188003 0.222375 0.188902 0.232957 0.220259 0.253058 0.289995 0.00000 4.66476506e-01 -7.03414462e-01 -3.07305737e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1857 -1.7879 -0.7811 2.2831 -51.3680 -58.0390 -49.7295 3.8047 1.5172 -2.4894 1.6775 -4.9935 3.3160 3.8047 1.5172 -2.4894 3.9440 -3.8091 0.8631 12.5907 -0.7364 -1.1054 -2.4059 7.6763 -3.5030 3.9549 -1003.7461 -423.9813 -285.1180 -4.1329 6.0684 3.5973 -5.8470 1.4691 -5.8435 -259.6165 -211.1475 -110.0030 -8.2878 2.7785 -10.9433 0 -347.2272836 3.539E-9 2.828E-5 1.2471619,-3.7125625,2.4654005,2.828665,1.1280303,-1.8507866 C01 [X(C6H16N2)] 0.4664765 -0.7034145 -0.3073057 @ 0.000003587 0.000001302 0.000020845 -0.000044153 0.000086202 -0.000057925 -0.000034979 0.000026758 -0.000013784 -0.000021595 -0.000022425 -0.000025074 0.000034696 -0.000104529 0.000117598 0.000040051 -0.000037729 -0.000028701 0.000005029 0.000042566 -0.000025468 0.000008749 0.000016746 0.000025933 0.000017851 0.000002424 -0.000000640 -0.000000075 0.000009762 0.000001561 0.000008382 0.000009256 -0.000004891 -0.000000205 0.000006285 -0.000021300 0.000017450 -0.000004444 -0.000003448 -0.000006812 0.000025325 0.000005516 -0.000010459 0.000002015 -0.000005061 -0.000005078 0.000013849 -0.000004973 -0.000007095 0.000007519 0.000005041 0.000004031 0.000005312 -0.000011658 -0.000002131 -0.000006789 0.000014405 0.000002602 -0.000017035 -0.000009966 -0.000016573 -0.000025482 -0.000011001 0.000000032 -0.000014217 -0.000013388 -0.000017418 -0.000015552 0.000014196 0.000024112 -0.000007118 0.000032183 100.0776 AuxInfo=1/0/N:6,7,8,5,4,3,2,1/E:(2,3)/rA:24NNCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s1;s1;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000110778 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.0776 0 1 AuxInfo=1/0/N:6,7,8,5,4,3,2,1/E:(2,3)/rA:24NNCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s1;s1;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6360.inp" -scrdir="/scratch/" chk=000110778-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 000110778 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 12 12 12 12 12 12 1 1 1 1 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 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 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 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| 0.000206 0.000058 0.031100 0.011543 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.731406e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 418.3624233924 112 256 112 33 33 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 24 24 24 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 0 100.0776 AuxInfo=1/0/N:6,7,8,5,4,3,2,1/E:(2,3)/rA:24NNCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s1;s1;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.348058 0.000000 2.551680 2.583154 0.000000 1.483754 3.041048 1.549296 0.000000 2.975955 1.472128 1.564574 2.578593 0.000000 3.875052 3.224920 1.546852 2.524329 2.573078 0.000000 1.478146 4.311458 3.850093 2.449936 4.296134 4.951946 0.000000 1.477630 4.338209 3.079196 2.473248 3.547825 4.519342 2.441133 0.000000 2.894514 3.481746 1.110889 2.183673 2.169670 2.161416 4.276603 2.858432 0.000000 2.164338 4.113644 2.183613 1.123051 3.536236 2.770026 2.791356 2.768495 2.472936 0.000000 2.098152 2.817603 2.167258 1.108601 2.892380 2.674712 2.584356 3.401428 3.081518 1.789534 0.000000 4.035647 2.108388 2.184921 3.519721 1.108768 2.730613 5.391250 4.427296 2.522945 4.350162 3.832640 0.000000 2.741497 2.081382 2.187808 2.892460 1.104494 3.507193 4.101509 2.998323 2.418107 3.850058 3.404411 1.778828 0.000000 4.167397 2.919911 2.200496 2.834756 2.809568 1.108241 5.058292 5.096540 3.093514 3.234193 2.529701 3.023920 3.856175 0.000000 4.729393 3.658293 2.200677 3.496437 2.854777 1.105542 5.926268 5.187208 2.475218 3.747312 3.731118 2.560996 3.782845 1.789649 0.000000 4.173301 4.202060 2.208239 2.729638 3.544391 1.106599 5.086229 4.734052 2.556378 2.510151 2.922510 3.776613 4.365641 1.785271 1.788307 0.000000 2.123961 4.070027 4.070419 2.672855 4.404057 4.955398 1.105042 3.397512 4.735856 3.130180 2.322594 5.500356 4.401193 4.816970 5.978838 5.136381 0.000000 2.179543 5.201304 4.287968 2.796834 5.045568 5.238564 1.120381 2.780473 4.587157 2.673551 3.007560 6.100513 4.920030 5.428302 6.247556 5.133767 1.798431 0.000000 2.124001 4.838650 4.657464 3.405123 4.862002 5.893468 1.104982 2.673095 4.990472 3.807139 3.590355 5.950061 4.445629 6.014606 6.809232 6.103605 1.788898 1.799475 0.000000 2.175447 5.205034 3.509515 2.793599 4.339173 4.754145 2.797658 1.120465 3.125483 2.618441 3.770716 5.156197 3.939450 5.431660 5.443161 4.711885 3.812561 2.672748 3.140691 0.000000 2.131066 4.122021 2.743503 2.744993 3.048980 4.222675 3.399406 1.103160 2.261759 3.141357 3.751861 3.735515 2.400811 4.924173 4.681428 4.567798 4.232259 3.814210 3.654019 1.798697 0.000000 2.118989 4.888834 4.064054 3.419682 4.251055 5.549094 2.643958 1.104783 3.872467 3.776752 4.208981 5.134605 3.500972 6.057216 6.199437 5.818195 3.646866 3.068783 2.395713 1.800671 1.783402 0.000000 4.018207 1.024021 2.899614 3.394138 2.123558 3.025654 4.867511 5.112892 3.904126 4.355078 2.929473 2.481682 2.984494 2.408744 3.429533 3.993566 4.465398 5.665558 5.517300 5.872205 4.928894 5.755751 0.000000 2.832834 1.024435 2.921639 2.845347 2.092519 3.756886 3.545339 3.994227 3.827313 3.950039 2.505916 2.978677 2.358621 3.435531 4.391728 4.587298 3.214199 4.517295 3.993311 4.895521 4.021012 4.414816 1.709095 0.000000 C6H16N2 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 0 100.0776 AuxInfo=1/0/N:6,7,8,5,4,3,2,1/E:(2,3)/rA:24NNCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s1;s1;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.6900024 1.2276598 1.1174643 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= 3240 NPrTT= 15792 LenC2= 3184 LenP2D= 11387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.57D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -347.009431709948 -347.070278082994 -0.060846373045 -347.223477321752 -0.153199238758 -347.224732634072 -0.001255312320 -347.227155047107 -0.002422413035 -347.227183410168 -0.000028363061 -347.227188806339 -0.000005396171 -347.227330052345 -0.000141246006 -347.227330265368 -0.000000213023 -347.227330284295 -0.000000018926 -347.227330321950 -0.000000037655 -347.227330322505 -0.000000000555 -347.227330322595 -0.000000000090 -347.227330322598 -0.000000000003 -347.227330323 14 3.453456840017e+02 -1.643270949903e+03 5.323355121863e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21069702. IVT= 57766 IEndB= 57766 NGot= 402653184 MDV= 382570463 LenX= 382570463 LenY= 382557478 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= 6328 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21073396. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 3.48D-15 1.33D-09 XBig12= 6.80D+01 1.61D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 3.48D-15 1.33D-09 XBig12= 5.63D+00 4.53D-01. 72 vectors produced by pass 2 Test12= 3.48D-15 1.33D-09 XBig12= 1.03D-02 1.14D-02. 72 vectors produced by pass 3 Test12= 3.48D-15 1.33D-09 XBig12= 1.40D-06 1.28D-04. 26 vectors produced by pass 4 Test12= 3.48D-15 1.33D-09 XBig12= 3.02D-11 5.43D-07. 3 vectors produced by pass 5 Test12= 3.48D-15 1.33D-09 XBig12= 7.75D-16 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 317 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.580 2.458 75.246 0.892 -0.903 74.590 125.091 2.269 119.222 2.145 -3.391 119.488 (Enter /mnt/data/applications/G09/g09/l716.exe) PT559.800S Wed Aug 9 20:01:41 2017 -13.98798 -13.95432 -9.91182 -9.90909 -9.90756 -9.90244 -9.89252 -9.88114 -0.83303 -0.78144 -0.70020 -0.63419 -0.61960 -0.58826 -0.53591 -0.48741 -0.43556 -0.42395 -0.41742 -0.40174 -0.38404 -0.36552 -0.35095 -0.34307 -0.34082 -0.32492 -0.32074 -0.30994 -0.29149 -0.27909 -0.27519 -0.16423 -0.15496 0.06061 0.07769 0.09561 0.10668 0.11695 0.12020 0.12758 0.13849 0.14352 0.14865 0.16165 0.16774 0.17358 0.17986 0.19115 0.19478 0.19730 0.20637 0.21492 0.21978 0.23819 0.25515 0.26689 0.26960 0.27322 0.29008 0.32770 0.32960 0.33982 0.35227 0.36126 0.37114 0.38100 0.39739 0.40169 0.41966 0.44567 0.46020 0.47768 0.51935 0.53692 0.54323 0.64884 0.66705 0.70710 0.72841 0.81265 0.85787 0.87580 0.90707 0.94341 0.95839 0.98026 0.99307 1.02609 1.04126 1.05713 1.06651 1.07880 1.08160 1.12181 1.13987 1.14563 1.18051 1.19684 1.24165 1.25355 1.30886 1.36190 1.43508 1.55178 22.49018 22.55188 22.59647 22.63257 22.64217 22.68114 31.48348 31.53705 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 24 N N C C C C C C H H H H H H H H H H H H H H H H -0.095712 -0.558099 -0.070839 -0.369885 -0.401112 -0.716680 -0.610584 -0.628133 0.199817 0.186305 0.205063 0.196770 0.220091 0.195168 0.217960 0.213858 0.220350 0.188024 0.222410 0.188901 0.232968 0.220285 0.253063 0.290011 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 -0.095712 -0.015024 0.128978 0.021482 0.015749 -0.089694 0.020200 0.014021 0.00000 4.10167359e-01 -7.14302201e-01 -3.58347951e-01 8.95795410e+01 2.45818790e+00 7.52459921e+01 8.92269788e-01 -9.02510259e-01 7.45903230e+01 -11.7287 -0.0006 -0.0006 0.0002 1.3062 16.0306 56.0487 86.2846 139.7616 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 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