Gaussian 09 GINC-KIMIK2034 CBGUSER 000026070 EM64L-G09RevD.01 29-Apr-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 122.10300000000001 0 1 AuxInfo=1/0/N:10,8,9,6,7,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2s3;s2;s5;s5;s6;s7;s8s9;s2;s3;s4;s4;s1;s1;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27813.inp" -scrdir="/scratch/" chk=000026070.chk nprocshared=4 mem=7GB #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 000026070 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 3 15 16 3 4 5 11 4 12 13 14 6 7 8 17 9 18 10 19 10 20 21 1.4652 1.0192 1.0194 1.4972 1.4971 1.4899 1.0885 1.5005 1.0856 1.0848 1.0832 1.395 1.3949 1.3949 1.0868 1.3949 1.0859 1.3948 1.086 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 15 3 3 4 4 5 1 1 1 2 4 2 2 3 3 13 2 2 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 15 16 16 5 11 5 11 11 2 4 12 12 12 13 14 13 14 14 6 7 7 8 17 17 9 18 18 10 19 19 10 20 20 9 21 21 110.0201 111.0652 106.0174 119.2087 116.8293 119.1952 115.108 115.265 119.7654 119.8875 113.2911 117.7646 116.3365 117.4347 121.9234 118.6215 115.9944 113.0611 120.0085 119.9974 119.994 120.0066 120.576 119.4174 119.9917 121.7808 118.2126 119.9988 120.0004 120.0008 120.0116 120.0211 119.9665 119.9972 119.9945 120.0083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 16 16 16 5 5 11 11 5 5 11 11 3 3 4 4 11 11 1 1 12 12 2 2 7 7 2 2 6 6 5 5 17 17 5 5 18 18 6 6 19 19 7 7 20 20 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 2 4 12 2 4 12 1 12 1 12 13 14 13 14 6 7 6 7 6 7 13 14 13 14 8 17 8 17 9 18 9 18 10 19 10 19 10 20 10 20 9 21 9 21 8 21 8 21 152.7551 82.4627 -61.1 35.687 -34.6054 -178.1681 141.7277 -2.9431 -4.4468 -149.1176 -142.2544 5.2478 1.0459 148.5481 -80.0362 100.078 -150.1091 30.0052 66.6457 -113.24 2.3081 -137.382 144.8108 5.1207 -179.8784 0.0643 0.0073 179.9501 179.8883 1.3164 0.0025 -178.5693 -0.0132 179.9694 -179.9566 0.0259 -0.0065 -179.675 178.6159 -1.0527 0.0093 179.9139 -179.9733 -0.0686 0.0006 -179.9041 179.6693 -0.2353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 126 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3269 LenP2D= 11835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 9.47D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00317 0.01066 0.01754 0.01826 0.02072 0.02118 0.02156 0.02162 0.02168 0.02198 0.02250 0.02288 0.02356 0.02848 0.02947 0.03304 0.03980 0.08033 0.08315 0.11635 0.14562 0.14869 0.15521 0.15769 0.15980 0.15996 0.16035 0.16212 0.16575 0.17957 0.21718 0.21991 0.22380 0.23612 0.25587 0.28492 0.30958 0.34700 0.35137 0.35164 0.35265 0.35272 0.35304 0.35344 0.35492 0.35653 0.35866 0.37443 0.42265 0.42895 0.44417 0.45937 0.46517 0.47248 0.49061 0.52397 RFO step: Lambda=-2.33808161D-07. 1 2 0.00088898 0.00000054 0.00000153 0.00000149 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.72814 1.93254 1.93204 2.93568 2.91956 2.82199 2.06924 2.88453 2.08676 2.06631 2.06743 2.68659 2.68884 2.66807 2.07346 2.66797 2.07323 2.67231 2.07151 2.67293 2.07168 2.07050 2.01793 2.01817 1.98331 2.12088 1.97471 2.13353 1.99435 2.00881 2.05444 2.04974 2.07176 1.98686 2.01835 2.03341 2.05628 2.03733 2.07152 2.01452 2.08527 2.13851 2.05933 2.11485 2.07944 2.08889 2.11061 2.09374 2.07882 2.09822 2.09036 2.09460 2.10186 2.08965 2.09167 2.08148 2.10084 2.10086 2.43985 1.23693 -1.33166 -1.46406 -2.66697 1.04762 2.46761 -0.07369 -0.03579 -2.57710 -2.49085 0.01650 0.06707 2.57442 -2.45528 0.67332 2.59017 -0.56442 0.03665 -3.11793 0.01645 -2.52196 2.60240 0.06399 3.12855 -0.01523 -0.00064 3.13877 -3.12468 0.02233 0.00410 -3.13207 -0.00272 3.13854 3.14107 -0.00085 -0.00424 3.14098 3.13198 -0.00599 0.00263 3.14135 -3.13863 0.00009 0.00081 -3.13792 3.13877 0.00005 0.00008 0.00005 0.00006 0.00004 -0.00008 0.00001 0.00004 0.00006 -0.00001 0.00000 0.00007 0.00004 -0.00009 0.00002 0.00001 0.00007 0.00002 0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00004 0.00000 -0.00003 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00001 0.00004 -0.00002 -0.00005 0.00009 -0.00012 0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00000 -0.00002 0.00004 0.00001 0.00003 0.00000 0.00004 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00006 -0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00040 0.00010 0.00012 -0.00041 -0.00013 0.00008 0.00001 -0.00004 -0.00002 -0.00004 0.00007 0.00002 -0.00018 0.00007 0.00001 0.00005 0.00006 0.00002 0.00000 0.00004 0.00000 -0.00001 -0.00027 -0.00023 -0.00013 -0.00008 -0.00005 -0.00026 0.00028 0.00002 -0.00013 -0.00040 0.00010 0.00035 0.00003 0.00050 -0.00017 0.00022 -0.00028 -0.00011 0.00011 -0.00021 0.00010 -0.00004 0.00023 -0.00019 -0.00003 0.00008 -0.00005 -0.00004 -0.00004 0.00008 0.00000 -0.00008 0.00008 0.00001 0.00003 -0.00005 0.00085 0.00099 0.00150 0.00003 0.00018 0.00069 0.00067 0.00012 0.00080 0.00026 0.00004 0.00036 0.00017 0.00049 0.00022 -0.00014 0.00026 -0.00011 0.00005 -0.00031 -0.00043 -0.00010 -0.00089 -0.00056 -0.00059 -0.00029 -0.00024 0.00006 0.00033 0.00038 -0.00003 0.00002 0.00026 -0.00002 -0.00004 -0.00032 0.00028 -0.00001 0.00023 -0.00006 -0.00001 -0.00020 0.00027 0.00008 -0.00026 -0.00006 0.00003 0.00023 -0.00011 -0.00004 0.00000 0.00050 -0.00033 0.00009 0.00006 0.00032 -0.00006 0.00001 0.00011 0.00003 -0.00001 0.00000 -0.00001 0.00009 -0.00002 0.00005 0.00000 -0.00009 0.00001 0.00002 0.00012 0.00005 0.00043 0.00024 -0.00031 -0.00007 0.00020 -0.00008 -0.00026 0.00000 0.00014 0.00002 0.00016 0.00055 -0.00017 0.00033 -0.00006 -0.00047 0.00017 -0.00012 -0.00005 -0.00003 0.00000 0.00002 0.00006 -0.00002 -0.00005 0.00007 -0.00006 -0.00001 -0.00002 -0.00005 0.00007 -0.00003 0.00003 0.00000 -0.00089 -0.00045 -0.00105 0.00002 0.00047 -0.00013 0.00014 0.00024 0.00043 0.00053 0.00060 0.00030 0.00069 0.00038 -0.00177 -0.00098 -0.00196 -0.00117 -0.00214 -0.00134 -0.00101 -0.00053 -0.00043 0.00005 0.00044 0.00029 -0.00032 -0.00047 -0.00033 0.00022 0.00046 0.00101 -0.00006 0.00002 0.00009 0.00017 -0.00022 0.00006 -0.00076 -0.00049 0.00031 0.00009 0.00023 0.00001 -0.00017 0.00004 -0.00045 -0.00023 0.00029 0.00006 0.00012 0.00009 -0.00046 0.00016 0.00007 0.00028 -0.00009 -0.00003 0.00018 0.00005 -0.00019 0.00007 0.00001 0.00014 0.00004 0.00007 0.00000 -0.00005 0.00001 0.00001 -0.00015 -0.00018 0.00030 0.00016 -0.00036 -0.00032 0.00048 -0.00005 -0.00039 -0.00041 0.00024 0.00037 0.00019 0.00105 -0.00034 0.00055 -0.00034 -0.00058 0.00029 -0.00033 0.00005 -0.00007 0.00024 -0.00017 0.00003 0.00006 -0.00010 0.00003 -0.00010 0.00007 -0.00002 -0.00013 0.00015 -0.00002 0.00007 -0.00005 -0.00004 0.00055 0.00045 0.00006 0.00065 0.00055 0.00081 0.00036 0.00123 0.00079 0.00065 0.00066 0.00086 0.00087 -0.00155 -0.00112 -0.00171 -0.00128 -0.00209 -0.00165 -0.00144 -0.00062 -0.00132 -0.00051 -0.00015 0.00000 -0.00056 -0.00041 0.00000 0.00060 0.00043 0.00103 0.00020 0.00000 0.00004 -0.00015 0.00006 0.00005 -0.00053 -0.00055 0.00030 -0.00011 0.00050 0.00009 -0.00043 -0.00002 -0.00042 -0.00001 2.72843 1.93260 1.93216 2.93577 2.91910 2.82215 2.06931 2.88481 2.08668 2.06629 2.06760 2.68665 2.68865 2.66814 2.07347 2.66811 2.07327 2.67238 2.07151 2.67288 2.07169 2.07051 2.01779 2.01798 1.98361 2.12104 1.97435 2.13320 1.99483 2.00876 2.05405 2.04933 2.07201 1.98723 2.01854 2.03446 2.05594 2.03788 2.07117 2.01394 2.08556 2.13818 2.05938 2.11479 2.07967 2.08872 2.11065 2.09380 2.07873 2.09825 2.09026 2.09467 2.10184 2.08952 2.09182 2.08146 2.10091 2.10081 2.43981 1.23748 -1.33120 -1.46400 -2.66632 1.04817 2.46842 -0.07333 -0.03456 -2.57631 -2.49021 0.01716 0.06793 2.57530 -2.45683 0.67220 2.58845 -0.56569 0.03457 -3.11958 0.01501 -2.52259 2.60107 0.06348 3.12840 -0.01522 -0.00120 3.13836 -3.12469 0.02293 0.00453 -3.13104 -0.00252 3.13854 3.14112 -0.00100 -0.00418 3.14102 3.13145 -0.00654 0.00293 3.14125 -3.13813 0.00018 0.00037 -3.13794 3.13836 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000031 0.003219 0.000889 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.013182e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 3 15 16 3 4 5 11 4 12 13 14 6 7 8 17 9 18 10 19 10 20 21 1.4437 1.0227 1.0224 1.5535 1.545 1.4933 1.095 1.5264 1.1043 1.0934 1.094 1.4217 1.4229 1.4119 1.0972 1.4118 1.0971 1.4141 1.0962 1.4145 1.0963 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 15 3 3 4 4 5 1 1 1 2 4 2 2 3 3 13 2 2 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 15 16 16 5 11 5 11 11 2 4 12 12 12 13 14 13 14 14 6 7 7 8 17 17 9 18 18 10 19 19 10 20 20 9 21 21 115.6189 115.6324 113.6352 121.5176 113.1423 122.242 114.2679 115.0962 117.7105 117.4415 118.7033 113.8385 115.6431 116.5058 117.8162 116.7303 118.6891 115.4235 119.4772 122.5277 117.9911 121.1722 119.1429 119.6848 120.9293 119.9624 119.1077 120.2192 119.7688 120.012 120.4278 119.7279 119.8439 119.2599 120.3694 120.3705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 15 16 16 16 5 5 11 11 5 5 11 11 3 3 4 4 11 11 1 1 12 12 2 2 7 7 2 2 6 6 5 5 17 17 5 5 18 18 6 6 19 19 7 7 20 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 2 4 12 2 4 12 1 12 1 12 13 14 13 14 6 7 6 7 6 7 13 14 13 14 8 17 8 17 9 18 9 18 10 19 10 19 10 20 10 20 9 21 9 21 8 21 8 139.7931 70.8711 -76.2982 -83.8843 -152.8063 60.0243 141.3837 -4.2224 -2.0506 -147.6567 -142.7154 0.9456 3.8427 147.5037 -140.6775 38.5783 148.4056 -32.3386 2.1001 -178.6441 0.9423 -144.4978 149.1063 3.6662 179.2526 -0.8726 -0.0368 179.838 -179.0313 1.2794 0.2351 -179.4543 -0.1556 179.8253 179.9702 -0.0488 -0.2428 179.9646 179.4492 -0.3434 0.1506 179.9863 -179.8303 0.0054 0.0462 -179.7895 179.8385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 122.10300000000001 AuxInfo=1/0/N:10,8,9,6,7,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2s3;s2;s5;s5;s6;s7;s8s9;s2;s3;s4;s4;s1;s1;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.562494 0.000000 1.465161 1.497201 0.000000 2.566981 1.497110 1.500546 0.000000 3.823380 1.489934 2.576562 2.576306 0.000000 4.346448 2.498997 3.337207 3.797231 1.395015 0.000000 4.884788 2.498793 3.497765 2.990899 1.394940 2.416099 0.000000 5.692680 3.780663 4.607627 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0.50531 -0.85217 -0.23467 -0.80638 -0.45423 -1.06043 0.37989 -0.65371 1.03659 1.39997 -2.06230 1.11120 -0.44365 -2.07582 2.00960 0.00783 -1.38071 2.18012 -0.04744 0.01962 -0.06879 0.12093 0.01753 -0.02312 -0.02338 -0.04573 0.06076 -0.01018 0.00000 -0.00004 -0.00017 -0.00011 -0.00041 -0.00024 -0.00011 0.00004 0.00003 -0.00008 0.00223 0.02871 0.02545 -0.06681 0.03002 0.08957 -0.03076 0.00630 -0.05846 0.06307 -0.04703 0.14116 -0.09999 0.03297 -0.03053 -0.00734 -0.12321 -0.04615 -0.08364 0.08037 -0.08715 -0.09573 0.00222 -0.00077 0.00101 0.00008 -0.00029 -0.00038 0.00548 -0.00185 0.03242 -0.03180 -0.01969 0.02180 -0.01357 -0.02590 -0.04406 0.02127 0.04082 -0.00519 0.02434 -0.06787 0.02088 0.01362 -0.10994 -0.09519 -0.00303 -0.01545 0.04299 0.07089 0.01868 -0.04374 -0.04660 -0.03146 0.01764 0.00310 0.04338 0.07188 -0.11594 0.02121 0.03491 -0.05176 0.03505 -0.01116 0.01538 -0.02814 -0.01343 -0.03854 0.03419 -0.01570 0.00968 0.02269 0.09620 -0.07883 0.13231 0.00086 -0.06765 0.00236 -0.04992 -0.01631 0.10252 0.02379 0.01873 0.17676 0.00811 -0.01901 -0.05537 -0.06501 -0.10470 0.03801 0.10713 -0.03686 -0.15440 -0.92350 0.15170 0.09141 0.69207 -0.69055 -0.16198 0.11767 -0.34661 0.64906 0.02203 -0.00620 0.01192 0.00053 0.00092 0.00767 0.00258 0.00062 0.01158 -0.00021 -0.00024 -0.00007 -0.00077 0.00117 0.00287 0.00173 0.00139 -0.00025 -0.00039 0.00023 -0.00120 -0.00681 -0.00243 0.00273 -0.00152 -0.01091 0.00243 -0.00506 0.00834 0.03738 -0.02359 0.07634 -0.05111 0.01522 -0.05025 -0.00609 -0.11165 -0.05046 -0.08252 0.07866 -0.08431 -0.08793 -0.00202 -0.00111 0.00119 -0.00328 -0.00409 -0.00411 0.08267 0.02456 0.35852 -0.43469 -0.28648 0.41581 -0.12900 -0.57021 -0.34073 0.12463 0.14503 0.38816 0.37594 -0.44541 0.04332 0.12485 -0.86656 -0.96836 -0.00945 -0.20643 0.13943 -0.08001 -0.00111 0.04231 -0.11452 0.10814 0.00933 1.22216 1.39885 2.23181 -1.31894 0.46328 0.39087 -0.52129 0.60418 -0.17014 0.32360 0.16041 -0.06513 0.09380 0.15625 0.15408 -0.41409 -0.22511 -0.01755 -1.02641 3.21579 1.92141 0.13957 0.18119 -0.49103 -0.12170 0.99637 0.22260 0.31730 -0.80631 -0.21873 0.12059 -0.03993 0.24222 0.01095 -0.73921 0.66225 0.09654 0.43261 2.43769 -0.42285 -0.50640 -2.35677 2.42914 0.78508 -0.86389 1.12457 -1.99036 -0.09844 0.05776 -0.11667 -0.00262 -0.01245 -0.04561 -0.06927 -0.02011 -0.02514 0.01561 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.15939 0.83098 0.84636 0.78287 0.91489 1.19943 0.94715 0.15954 0.54281 0.13166 1.17413 0.81417 0.73367 0.52035 0.87950 0.91575 0.90436 0.05986 0.12929 0.15999 1.17424 0.81434 0.74152 0.47036 0.84222 0.86703 0.92266 0.06004 0.09431 0.21854 1.17413 0.81434 0.73001 0.57814 0.93616 0.86194 0.92665 0.23698 0.09342 0.23272 1.17435 0.81390 0.75923 0.38271 0.90423 0.93263 0.77387 -0.12345 -0.27650 0.18596 1.17434 0.81401 0.75221 0.53399 0.92732 0.93885 0.77231 0.09309 0.17098 0.23643 1.17435 0.81399 0.75187 0.54567 0.92339 0.94041 0.77313 0.07882 0.19841 0.24218 1.17438 0.81412 0.75582 0.50707 0.92246 0.93996 0.76303 0.01603 0.10924 0.23480 1.17438 0.81410 0.75608 0.50085 0.92483 0.93684 0.76399 0.03811 0.08514 0.24085 1.17438 0.81414 0.75522 0.51427 0.93645 0.91954 0.77099 0.15378 -0.03016 0.23908 0.51721 0.22301 0.52033 0.21464 0.51714 0.24092 0.51752 0.24714 0.50986 0.23231 0.51070 0.23710 0.51969 0.22878 0.52070 0.23423 0.52109 0.24891 0.52131 0.25025 0.52088 0.24791 0.8834 -1.4385 0.1029 1.6912 -50.1946 -59.6341 -60.3785 -5.1845 2.5649 1.3428 6.5412 -2.8984 -3.6427 -5.1845 2.5649 1.3428 7.3850 -4.5940 1.2057 -25.7099 -14.0802 -1.3671 10.2555 2.2681 0.7673 0.4900 -1458.4094 -405.7155 -119.8923 -42.2209 22.2195 -26.0812 5.4843 -8.0590 -2.3203 -389.3811 -298.9304 -97.4421 1.9872 5.6913 6.3248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:10,8,9,6,7,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2s3;s2;s5;s5;s6;s7;s8s9;s2;s3;s4;s4;s1;s1;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.565792 0.000000 1.443670 1.553495 0.000000 2.538747 1.544965 1.526426 0.000000 3.850915 1.493334 2.658738 2.660578 0.000000 4.810349 2.518064 3.853784 3.885567 1.421684 0.000000 4.564722 2.557279 3.183891 3.162359 1.422872 2.438146 0.000000 6.091840 3.824491 5.048664 5.081796 2.468310 1.411883 2.820710 0.000000 5.897401 3.848708 4.555168 4.551371 2.466343 2.816121 1.411830 2.440436 0.000000 6.560571 4.352399 5.341120 5.359868 2.859515 2.450095 2.452892 1.414127 1.414453 0.000000 2.669282 1.094994 2.224737 2.230816 2.194575 2.669017 3.494999 4.079068 4.660655 4.902041 0.000000 2.198838 2.240402 1.104266 2.237922 2.794111 4.070418 2.847055 5.048451 4.122090 5.076684 3.107748 0.000000 2.700852 2.256192 2.242111 1.093446 3.539267 4.588766 4.197652 5.862318 5.560873 6.278084 2.483966 3.137513 0.000000 3.456359 2.271849 2.265005 1.094036 2.867491 4.182937 2.892537 5.173643 4.198125 5.187912 3.136842 2.530537 1.849235 0.000000 1.022655 3.388478 2.099220 2.927658 4.700606 5.754401 5.269473 7.026822 6.633190 7.412325 3.544782 2.683904 2.889093 3.723494 0.000000 1.022391 3.045400 2.099163 3.407512 4.137571 4.910660 4.897454 6.135134 6.121797 6.665369 3.017379 2.595028 3.651648 4.310827 1.711566 0.000000 4.789965 2.712520 4.109098 4.151897 2.178167 1.097226 3.433594 2.175244 3.913340 3.441560 2.398475 4.553433 4.641877 4.666425 5.763751 4.821406 0.000000 4.357257 2.790999 2.930000 2.870095 2.188031 3.438750 1.097108 3.917675 2.168841 3.439473 3.862968 2.395534 3.940357 2.358124 4.884271 4.813702 4.349029 0.000000 6.904575 4.692768 5.975744 6.018229 3.456447 2.175302 3.916882 1.096198 3.436403 2.179937 4.753548 6.042674 6.715728 6.178401 7.874376 6.869437 2.499524 5.013859 0.000000 6.599411 4.729778 5.224381 5.210107 3.455255 3.912397 2.174888 3.435303 1.096287 2.178497 5.627266 4.626895 6.244931 4.681481 7.243411 6.850281 5.009619 2.489166 4.344855 0.000000 7.628112 5.448023 6.409710 6.430666 3.955176 3.444416 3.446448 2.183325 2.183630 1.095662 5.977218 6.082064 7.351588 6.197076 8.477304 7.696180 4.347592 4.342652 2.516365 2.513970 0.000000 3.4457534 0.7281862 0.6659245 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3267 LenP2D= 11772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.01D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -403.504786447868 -403.573338481499 -0.068552033631 -403.694942240936 -0.121603759437 -403.695695523191 -0.000753282255 -403.697779896349 -0.002084373158 -403.697812961495 -0.000033065145 -403.697824556339 -0.000011594844 -403.697807664274 0.000016892065 -403.697807773965 -0.000000109691 -403.697807763010 0.000000010956 -403.697807791306 -0.000000028296 -403.697807792760 -0.000000001454 -403.697807792787 -0.000000000027 -403.697807792798 -0.000000000011 -403.697807793 14 4.022157869359e+02 -1.909480049448e+03 6.177821788266e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29209403. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.47569055e-01 -5.65948615e-01 4.04677838e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.005040838 0.003818086 -0.004167264 -0.020027670 0.005397326 0.008096429 0.027916648 0.017787206 -0.005092132 0.010283882 -0.033007998 -0.004725638 0.016840129 -0.002412084 0.006497049 -0.001825418 0.011497995 0.001022684 -0.005918549 -0.010354565 -0.000329306 -0.003420683 0.010617602 0.000133104 -0.006935317 -0.007819607 -0.001894228 -0.013977944 -0.000147342 -0.003135139 0.002045061 0.004549090 0.005057930 -0.002842380 0.003900993 -0.004027904 0.006927840 -0.002096446 0.002506096 -0.008168635 -0.006504900 -0.000433722 0.006741452 0.001377982 -0.010344036 -0.000591044 0.001913326 0.011983875 0.005288227 0.004154338 0.000942456 0.006478851 -0.003703900 0.000769705 -0.003182664 0.006119995 -0.000303587 -0.003783314 -0.005568701 -0.001058006 -0.006807635 0.000481603 -0.001498366 0.033007998 0.008683754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -403.713260321647 -403.713329193209 -0.000068871562 -403.713329213865 -0.000000020656 -403.713429089424 -0.000099875559 -403.713429034392 0.000000055032 -403.713429181885 -0.000000147493 -403.713429192348 -0.000000010463 -403.713429199428 -0.000000007080 -403.713429199467 -0.000000000039 -403.713429199479 -0.000000000012 -403.713429199479 0.000000000000 -403.713429199 11 4.015630620943e+02 -1.893845509404e+03 6.104203836373e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29207325. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.976148 -9.932813 -9.910709 -9.904451 -9.900183 -9.899509 -9.897534 -9.897284 -9.897265 -9.896497 -0.821068 -0.771078 -0.741172 -0.670268 -0.665979 -0.564011 -0.538629 -0.527322 -0.502828 -0.464456 -0.443277 -0.434694 -0.413228 -0.395731 -0.382065 -0.365578 -0.350507 -0.332294 -0.322297 -0.301979 -0.291173 -0.275728 -0.252943 -0.219035 -0.206056 -0.176144 -0.032224 -0.029057 0.069759 0.083157 0.093723 0.105481 0.112837 0.121203 0.122470 0.135069 0.142896 0.146064 0.155007 0.166803 0.185476 0.199414 0.208171 0.231995 0.242170 0.248865 0.267865 0.277731 0.284401 0.297253 0.303215 0.325071 0.335770 0.336187 0.350865 0.362251 0.367004 0.376638 0.391983 0.393292 0.407601 0.411892 0.417014 0.422812 0.433825 0.438642 0.453457 0.469245 0.473720 0.500309 0.514630 0.530196 0.544086 0.589720 0.616519 0.628325 0.641721 0.668080 0.695687 0.713232 0.780236 0.804313 0.912120 0.920024 0.926769 0.937814 0.947822 0.972061 0.994051 1.014892 1.046640 1.066432 1.099446 1.153484 1.173280 1.198210 1.214129 1.275130 1.305440 1.379290 1.417257 1.491558 22.307157 22.503220 22.554823 22.564624 22.608588 22.630852 22.686235 22.697978 22.783203 31.480696 22.049495 15.960041 15.955859 15.956197 15.955830 15.955966 15.956273 15.954712 15.956820 15.955007 1.655616 1.541248 1.641688 1.613880 1.614673 1.484110 1.424177 1.430750 1.387350 0.969324 1.232419 1.292713 1.299560 1.289441 1.358687 1.191668 1.225122 1.153754 1.023892 1.360095 1.369278 1.181039 1.370730 1.130417 1.314402 1.569299 1.386463 1.429308 1.173405 1.512454 1.189418 1.091813 1.236960 1.351168 1.270239 1.214284 1.216730 1.166223 1.381577 1.244401 1.317349 1.058328 1.147436 1.269486 1.106843 1.252970 1.290908 1.190990 1.276998 1.331098 1.583885 1.488923 1.512842 1.340839 1.367133 1.596869 1.671498 1.781471 1.683339 1.765088 2.089645 2.324719 2.016378 1.775447 2.075902 2.041355 2.437039 1.849914 1.982962 2.054852 2.177799 1.809506 1.576979 2.245149 1.905459 2.995966 2.313402 1.996114 2.324556 2.541096 2.368153 2.420104 2.959697 2.987666 2.990866 2.975323 3.068557 3.026275 2.937316 2.605710 3.038209 2.982885 2.728753 2.578529 2.601332 2.586789 2.691582 2.686116 2.720909 2.821907 3.376715 2.899136 57.414008 57.421704 57.403131 57.406382 57.381004 57.396881 57.393150 57.389986 57.380220 80.072228 4.015630620943D+02 PT3873.800S 2017-04-29T02:25:26.000+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 21 N C C C C C C C C C H H H H H H H H H H H -0.515091 -0.291058 -0.205270 -0.584490 0.473074 -0.413533 -0.442213 -0.236920 -0.235169 -0.247691 0.259774 0.265024 0.241937 0.235347 0.257832 0.252201 0.251537 0.245062 0.229995 0.228441 0.231212 0.00000 -9.89951 -9.89753 -9.89728 -9.89727 -9.89650 -0.82107 -0.77108 -0.74117 -0.67027 -0.66598 -0.56401 -0.53863 -0.52732 -0.50283 -0.46446 -0.44328 -0.43469 -0.41323 -0.39573 -0.38206 -0.36558 -0.35051 -0.33229 -0.32230 -0.30198 -0.29117 -0.27573 -0.25294 -0.21904 -0.20606 -0.17614 -0.03222 -0.02906 0.06976 0.08316 0.09372 0.10548 0.11284 0.12120 0.12247 0.13507 0.14290 0.14606 0.15501 0.16680 0.18548 0.19941 0.20817 0.23200 0.24217 0.24886 0.26787 0.27773 0.28440 0.29725 0.30321 0.32507 0.33577 0.33619 0.35086 0.36225 0.36700 0.37664 0.39198 0.39329 0.40760 0.41189 0.41701 0.42281 0.43382 0.43864 0.45346 0.46925 0.47372 0.50031 0.51463 0.53020 0.54409 0.58972 0.61652 0.62833 0.64172 0.66808 0.69569 0.71323 0.78024 0.80431 0.91212 0.92002 0.92677 0.93781 0.94782 0.97206 0.99405 1.01489 1.04664 1.06643 1.09945 1.15348 1.17328 1.19821 1.21413 1.27513 1.30544 1.37929 1.41726 1.49156 22.30716 22.50322 22.55482 22.56462 22.60859 22.63085 22.68624 22.69798 22.78320 31.48070 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.97615 -9.93281 -9.91071 -9.90445 -9.90018 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.15922 0.83129 0.82647 0.74807 0.92234 0.96392 1.21733 0.17802 0.19848 0.55249 1.17424 0.81415 0.73229 0.58820 0.86681 0.89158 0.89610 0.01262 0.19324 0.18286 1.17428 0.81439 0.73670 0.50349 0.83672 0.89057 0.87997 0.06057 0.11749 0.17065 1.17425 0.81433 0.73632 0.59189 0.92267 0.86307 0.88949 0.22165 0.14343 0.16076 1.17442 0.81400 0.76168 0.39077 0.90112 0.86665 0.81381 -0.14703 -0.15946 0.01072 1.17439 0.81406 0.75171 0.54681 0.91601 0.87062 0.82582 0.10805 0.19125 0.23729 1.17436 0.81404 0.74839 0.56629 0.91712 0.87734 0.82389 0.10121 0.18994 0.20906 1.17442 0.81415 0.75502 0.52420 0.91682 0.87264 0.81324 0.04004 0.14777 0.17127 1.17442 0.81413 0.75508 0.52318 0.91348 0.87189 0.81770 0.01518 0.14459 0.21299 1.17441 0.81419 0.75405 0.52664 0.92951 0.86001 0.81572 0.15066 0.06691 0.15873 0.51509 0.22568 0.51659 0.23565 0.51089 0.24038 0.51318 0.25121 0.50013 0.22771 0.50066 0.22556 0.51659 0.25417 0.51731 0.25920 0.51658 0.26080 0.51670 0.26234 0.51619 0.25762 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C C C C C C C C C H H H H H H H H H H H -0.597618 -0.352093 -0.184829 -0.517868 0.573325 -0.436006 -0.421655 -0.229576 -0.242627 -0.250811 0.259225 0.247757 0.248729 0.235606 0.272159 0.273778 0.229241 0.223490 0.222624 0.220960 0.226188 0.00000 4.04709591e-01 -4.51052452e-02 -4.17915520e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0287 -0.1146 -1.0622 1.4831 -51.8046 -56.6451 -60.0170 -1.1594 -2.9565 2.9129 4.3510 -0.4895 -3.8615 -1.1594 -2.9565 2.9129 -4.2295 7.9498 -1.8621 -3.1378 3.0079 -21.8564 2.6242 3.6410 -0.4658 -12.0706 -1566.3653 -324.7582 -238.6040 34.0662 -56.7939 69.2899 -31.6203 8.3245 -37.5557 -339.2208 -326.6000 -83.1041 -18.3283 -5.9224 28.2964 0 -403.7134292 5.407E-9 6.319E-5 3.2348467,-0.3639308,-2.870916,-0.8620139,-2.1980935,2.165689 C01 [X(C9H11N1)] 0.4047096 -0.0451052 -0.4179155 @ 0.000085076 0.000025778 0.000052452 0.000029562 -0.000173383 0.000053508 -0.000058896 -0.000034268 -0.000206447 -0.000036366 0.000267141 0.000094245 -0.000069115 -0.000032083 -0.000050619 -0.000013009 -0.000002262 0.000043130 0.000137286 0.000060777 0.000028299 -0.000000617 0.000029853 -0.000000657 -0.000097354 0.000007218 0.000012190 0.000002679 -0.000029266 -0.000042028 0.000022327 0.000070738 -0.000029695 0.000003091 0.000000887 0.000015492 -0.000004680 -0.000095505 0.000009144 -0.000010253 -0.000065072 0.000010728 0.000029184 -0.000042999 0.000015680 -0.000041689 0.000055386 -0.000015656 -0.000011536 0.000017061 -0.000002385 0.000021532 -0.000027354 0.000021099 -0.000001995 -0.000000929 -0.000000369 0.000018668 -0.000019986 -0.000002174 -0.000003895 -0.000011732 -0.000005939 122.10300000000001 AuxInfo=1/0/N:10,8,9,6,7,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2s3;s2;s5;s5;s6;s7;s8s9;s2;s3;s4;s4;s1;s1;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000026070 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.10300000000001 0 1 AuxInfo=1/0/N:10,8,9,6,7,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2s3;s2;s5;s5;s6;s7;s8s9;s2;s3;s4;s4;s1;s1;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29750.inp" -scrdir="/scratch/" chk=000026070-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000026070 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000346 0.000088 0.012813 0.005655 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.383678e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 478.1486305889 122 284 122 36 36 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 21 21 21 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 0 122.10300000000001 AuxInfo=1/0/N:10,8,9,6,7,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2s3;s2;s5;s5;s6;s7;s8s9;s2;s3;s4;s4;s1;s1;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.565793 0.000000 1.443670 1.553496 0.000000 2.538747 1.544966 1.526426 0.000000 3.850914 1.493334 2.658738 2.660578 0.000000 4.810349 2.518063 3.853784 3.885567 1.421684 0.000000 4.564723 2.557280 3.183891 3.162359 1.422872 2.438146 0.000000 6.091840 3.824490 5.048665 5.081796 2.468310 1.411884 2.820709 0.000000 5.897401 3.848708 4.555168 4.551371 2.466343 2.816121 1.411831 2.440435 0.000000 6.560571 4.352398 5.341120 5.359868 2.859515 2.450095 2.452892 1.414126 1.414453 0.000000 2.669282 1.094993 2.224737 2.230816 2.194575 2.669017 3.494999 4.079069 4.660656 4.902041 0.000000 2.198838 2.240402 1.104266 2.237922 2.794110 4.070418 2.847055 5.048451 4.122091 5.076685 3.107747 0.000000 2.700852 2.256192 2.242111 1.093446 3.539268 4.588766 4.197653 5.862318 5.560874 6.278084 2.483966 3.137513 0.000000 3.456359 2.271849 2.265004 1.094036 2.867490 4.182936 2.892537 5.173642 4.198125 5.187912 3.136842 2.530536 1.849235 0.000000 1.022655 3.388479 2.099221 2.927658 4.700606 5.754401 5.269473 7.026822 6.633191 7.412326 3.544782 2.683904 2.889093 3.723494 0.000000 1.022390 3.045400 2.099163 3.407512 4.137570 4.910659 4.897454 6.135134 6.121797 6.665369 3.017378 2.595028 3.651648 4.310826 1.711566 0.000000 4.789965 2.712520 4.109099 4.151898 2.178167 1.097226 3.433594 2.175245 3.913340 3.441560 2.398476 4.553433 4.641877 4.666425 5.763751 4.821405 0.000000 4.357257 2.790999 2.930000 2.870094 2.188031 3.438750 1.097109 3.917675 2.168842 3.439474 3.862968 2.395534 3.940357 2.358123 4.884272 4.813701 4.349029 0.000000 6.904574 4.692767 5.975744 6.018229 3.456447 2.175302 3.916882 1.096197 3.436402 2.179937 4.753548 6.042674 6.715727 6.178400 7.874376 6.869436 2.499524 5.013859 0.000000 6.599411 4.729777 5.224381 5.210107 3.455254 3.912397 2.174887 3.435302 1.096287 2.178497 5.627265 4.626895 6.244930 4.681481 7.243410 6.850280 5.009619 2.489166 4.344854 0.000000 7.628112 5.448023 6.409710 6.430666 3.955176 3.444416 3.446448 2.183324 2.183630 1.095662 5.977218 6.082064 7.351588 6.197076 8.477304 7.696180 4.347592 4.342652 2.516364 2.513970 0.000000 C9H11N 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 0 122.10300000000001 AuxInfo=1/0/N:10,8,9,6,7,4,5,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2s3;s2;s5;s5;s6;s7;s8s9;s2;s3;s4;s4;s1;s1;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 3.4457535 0.7281862 0.6659245 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= 3403 NPrTT= 17263 LenC2= 3267 LenP2D= 11772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.01D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -403.535914883308 -403.596269561485 -0.060354678177 -403.710498422632 -0.114228861147 -403.711536241581 -0.001037818949 -403.713311570899 -0.001775329318 -403.713334617078 -0.000023046180 -403.713343434583 -0.000008817504 -403.713405328876 -0.000061894294 -403.713405416572 -0.000000087696 -403.713405406504 0.000000010068 -403.713405451283 -0.000000044779 -403.713405453537 -0.000000002254 -403.713405453551 -0.000000000015 -403.713405453559 -0.000000000008 -403.713405454 14 4.015631724933e+02 -1.893845745996e+03 6.104205374607e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29207529. IVT= 64912 IEndB= 64912 NGot= 939524096 MDV= 911307929 LenX= 911307929 LenY= 911292604 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29204888. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.69D-15 1.52D-09 XBig12= 2.59D+02 7.54D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.69D-15 1.52D-09 XBig12= 4.69D+01 1.26D+00. 63 vectors produced by pass 2 Test12= 4.69D-15 1.52D-09 XBig12= 1.97D-01 8.96D-02. 63 vectors produced by pass 3 Test12= 4.69D-15 1.52D-09 XBig12= 4.12D-05 8.47D-04. 34 vectors produced by pass 4 Test12= 4.69D-15 1.52D-09 XBig12= 1.20D-08 1.10D-05. 3 vectors produced by pass 5 Test12= 4.69D-15 1.52D-09 XBig12= 6.05D-13 7.81D-08. 2 vectors produced by pass 6 Test12= 4.69D-15 1.52D-09 XBig12= 3.83D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 291 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.044 -1.784 97.096 6.048 1.836 61.063 245.535 -4.748 195.709 16.065 8.056 95.552 (Enter /mnt/data/applications/G09/g09/l716.exe) PT583.400S 2017-04-29T02:28:09.000+02:00 -13.97615 -9.93281 -9.91071 -9.90445 -9.90018 -9.89950 -9.89753 -9.89727 -9.89727 -9.89649 -0.82107 -0.77108 -0.74117 -0.67027 -0.66598 -0.56401 -0.53862 -0.52732 -0.50283 -0.46445 -0.44328 -0.43469 -0.41323 -0.39573 -0.38206 -0.36558 -0.35051 -0.33229 -0.32229 -0.30198 -0.29117 -0.27573 -0.25294 -0.21904 -0.20605 -0.17614 -0.03223 -0.02905 0.06976 0.08316 0.09371 0.10549 0.11283 0.12120 0.12247 0.13508 0.14290 0.14607 0.15501 0.16680 0.18549 0.19942 0.20819 0.23201 0.24215 0.24888 0.26788 0.27773 0.28445 0.29730 0.30321 0.32508 0.33578 0.33620 0.35084 0.36227 0.36701 0.37665 0.39200 0.39331 0.40761 0.41190 0.41703 0.42286 0.43383 0.43864 0.45346 0.46924 0.47374 0.50032 0.51464 0.53023 0.54408 0.58970 0.61649 0.62833 0.64171 0.66805 0.69566 0.71325 0.78024 0.80430 0.91213 0.92004 0.92677 0.93782 0.94784 0.97207 0.99403 1.01489 1.04663 1.06649 1.09948 1.15350 1.17328 1.19822 1.21413 1.27514 1.30545 1.37929 1.41726 1.49157 22.30716 22.50322 22.55483 22.56463 22.60858 22.63086 22.68624 22.69798 22.78321 31.48069 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 N C C C C C C C C C H H H H H H H H H H H -0.597633 -0.351951 -0.184788 -0.517987 0.573339 -0.435933 -0.421712 -0.229610 -0.242625 -0.250780 0.259187 0.247741 0.248750 0.235629 0.272168 0.273780 0.229196 0.223471 0.222649 0.220945 0.226163 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.051685 -0.092764 0.062953 -0.033607 0.573339 -0.206737 -0.198241 -0.006960 -0.021680 -0.024617 0.00000 4.14652032e-01 -2.12415954e-01 -3.51252237e-01 1.44044421e+02 -1.78425974e+00 9.70962170e+01 6.04815222e+00 1.83581865e+00 6.10625506e+01 -19.4316 -8.9462 -0.0006 0.0002 0.0006 1.1819 50.6164 105.5068 155.1857 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.5239 105.4990 155.1716 217.1147 292.7053 333.4690 367.7510 405.1275 430.1708 525.0182 532.2246 573.9341 616.4286 701.8949 747.3040 752.8159 801.5283 842.3685 858.6881 892.4147 924.8674 961.5616 969.1119 988.0350 988.7991 1029.0306 1044.5569 1066.5988 1071.5686 1100.9239 1144.1435 1170.8703 1190.4846 1203.5007 1219.6266 1231.9231 1310.5363 1335.0855 1380.5056 1402.2301 1434.0251 1455.0867 1490.5029 1587.4874 1615.9845 1635.7258 3007.1588 3099.2744 3113.9221 3115.4517 3130.8942 3133.3206 3141.4156 3161.1432 3208.6125 3477.3863 3603.6390 3.3330 3.7782 3.1004 1.5992 1.9925 3.0325 3.3852 2.8070 2.3698 2.3690 1.4394 3.4609 6.4121 1.7082 2.2612 2.8711 2.0527 1.2595 3.1513 1.3537 1.7944 1.8968 1.4263 2.8269 1.7427 2.0214 1.2951 1.7643 1.0483 1.5533 2.0505 1.0530 1.1164 1.5467 1.8932 1.4976 1.6822 1.3418 5.2513 1.8254 1.6041 1.8453 2.5268 5.9292 6.1086 1.1009 1.0873 1.0564 1.0852 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