Gaussian 09 GINC-KIMIK2027 CBGUSER 000231639 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 126.095 0 1 AuxInfo=1/0/N:4,5,6,9,7,8,10,3,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.2/rA:19N2N2NCCCC3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s2s7;s1s2s3;s4;s4;s5;s5;s6;s6;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27565.inp" -scrdir="/scratch/" chk=000231639.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231639 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 2 2 2 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 9 8 10 9 10 10 18 19 5 6 11 12 7 13 14 8 15 16 8 9 17 1.3428 1.401 1.3663 1.3809 1.3888 1.0093 1.0094 1.5543 1.5488 1.1022 1.1023 1.4957 1.105 1.1053 1.5014 1.1068 1.1064 1.4276 1.3886 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 10 18 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 5 5 8 1 1 6 2 2 7 1 1 2 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 18 19 19 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 8 9 9 6 7 7 7 17 17 2 3 3 114.8542 117.1307 118.346 118.3009 116.8912 107.8761 110.5902 110.5855 110.5991 110.5943 106.6201 105.1662 111.1723 111.1402 111.4471 111.3535 106.6523 104.6788 112.0635 112.1054 111.0632 111.2013 105.8596 110.791 131.1131 118.0938 125.2932 123.2194 111.4865 121.1608 115.8525 122.986 125.501 116.6764 117.7685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 10 10 9 9 18 18 19 19 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 13 13 14 14 4 4 15 15 16 16 5 5 9 9 5 5 8 8 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 10 10 9 9 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 6 7 2 3 7 17 1 3 1 2 1 2 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 8 9 8 9 8 9 1 7 1 7 1 7 1 6 1 6 2 17 2 17 179.5342 -0.8451 2.3118 -174.9421 0.788 -179.5097 -2.313 174.9139 -15.8671 166.6593 -166.815 15.7114 -0.3 -121.0469 120.3169 120.7689 0.022 -118.6142 -121.3601 117.893 -0.7432 0.1244 -120.3434 120.7819 -120.9388 118.5934 -0.2814 121.1791 0.7113 -118.1634 0.3775 -179.0753 120.9436 -58.5092 -120.0989 60.4483 179.77 0.111 -59.099 121.242 58.5141 -121.1448 -179.9843 -0.317 -0.4516 179.2157 179.9108 0.2302 0.4907 -179.1899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2976 LenP2D= 10908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.32D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00697 0.00982 0.01192 0.01494 0.01847 0.01921 0.02188 0.02665 0.03250 0.03418 0.04709 0.04955 0.05222 0.05477 0.05929 0.07200 0.07404 0.08172 0.08443 0.09417 0.10997 0.13633 0.15994 0.16042 0.22010 0.22814 0.23758 0.24049 0.24935 0.26166 0.27006 0.27947 0.30881 0.32855 0.32980 0.33057 0.33197 0.33340 0.33450 0.33514 0.34229 0.37249 0.41215 0.45126 0.45903 0.46809 0.47175 0.49731 0.50995 0.59206 RFO step: Lambda=-3.45902465D-09. 1 2 0.00008117 0.00000001 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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 2.56057 2.61479 2.58608 2.60153 2.60134 1.92001 1.91985 2.96412 2.95097 2.08908 2.08510 2.86875 2.08804 2.09541 2.86717 2.09464 2.08500 2.68790 2.65937 2.07212 2.00005 2.03188 2.07844 2.07874 2.12601 1.84687 1.90581 1.95985 1.90767 1.96447 1.87847 1.79576 1.95727 1.93375 1.97882 1.93293 1.86657 1.79829 1.94695 1.98209 1.91054 1.95889 1.86751 1.93112 2.31752 2.03428 2.18567 2.16322 1.93413 2.12862 2.01743 2.13713 2.20826 2.03443 2.04049 3.12784 0.00749 -0.00527 3.13420 0.01089 -3.13668 -0.00369 3.14003 0.00060 3.14028 -3.13988 -0.00020 -0.43623 -2.56868 1.63028 1.61527 -0.51718 -2.60140 -2.58583 1.56490 -0.51932 0.43433 -1.61357 2.55755 -1.61592 2.61936 0.50729 2.58101 0.53311 -1.57896 0.27748 -2.89000 2.39533 -0.77215 -1.78961 1.32610 2.88718 -0.27326 -1.32256 1.80018 0.74834 -2.41210 3.11938 -0.00365 -0.00097 -3.12401 -3.12335 0.02464 -0.00883 3.13915 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00017 -0.00001 0.00005 0.00008 -0.00010 0.00010 0.00001 -0.00003 -0.00004 -0.00001 -0.00002 0.00001 0.00011 0.00011 0.00012 0.00014 0.00014 0.00015 0.00012 0.00012 0.00013 -0.00007 -0.00012 -0.00011 -0.00009 -0.00014 -0.00013 -0.00008 -0.00013 -0.00012 -0.00011 -0.00011 -0.00012 -0.00012 -0.00012 -0.00012 0.00015 0.00001 0.00019 0.00004 0.00018 0.00004 -0.00008 0.00007 -0.00008 0.00007 0.00013 -0.00009 0.00014 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00003 -0.00003 -0.00005 0.00004 -0.00001 -0.00002 -0.00006 0.00007 -0.00004 0.00004 0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00004 0.00012 -0.00010 -0.00006 -0.00005 0.00002 0.00007 0.00002 0.00001 0.00005 -0.00002 0.00002 0.00000 0.00004 0.00005 0.00000 0.00004 0.00005 0.00005 0.00008 0.00009 0.00006 0.00014 0.00013 0.00002 0.00010 0.00009 0.00000 0.00008 0.00007 -0.00008 0.00012 -0.00005 0.00015 -0.00008 0.00012 -0.00004 -0.00011 -0.00014 -0.00021 -0.00013 -0.00020 0.00005 0.00013 -0.00011 -0.00004 -0.00013 -0.00022 0.00007 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00005 -0.00004 0.00000 -0.00003 0.00002 0.00003 0.00002 -0.00002 -0.00006 0.00004 -0.00002 -0.00001 -0.00005 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00013 0.00011 -0.00006 0.00003 -0.00016 0.00013 0.00008 0.00000 -0.00004 0.00004 -0.00003 0.00004 0.00011 0.00015 0.00017 0.00014 0.00018 0.00020 0.00017 0.00021 0.00022 -0.00001 0.00002 0.00001 -0.00008 -0.00005 -0.00005 -0.00008 -0.00005 -0.00005 -0.00019 0.00002 -0.00017 0.00003 -0.00020 0.00000 0.00011 -0.00011 0.00005 -0.00017 0.00005 -0.00017 -0.00003 0.00019 -0.00019 0.00003 0.00000 -0.00030 0.00021 -0.00009 2.56057 2.61479 2.58607 2.60153 2.60133 1.92001 1.91985 2.96412 2.95098 2.08906 2.08510 2.86875 2.08804 2.09541 2.86716 2.09464 2.08500 2.68792 2.65937 2.07212 2.00003 2.03187 2.07843 2.07875 2.12600 1.84688 1.90586 1.95981 1.90768 1.96444 1.87849 1.79579 1.95729 1.93373 1.97876 1.93297 1.86655 1.79828 1.94690 1.98214 1.91054 1.95889 1.86751 1.93111 2.31754 2.03428 2.18564 2.16323 1.93415 2.12862 2.01741 2.13715 2.20828 2.03443 2.04048 3.12771 0.00760 -0.00533 3.13422 0.01073 -3.13656 -0.00361 3.14003 0.00056 3.14031 -3.13991 -0.00016 -0.43612 -2.56853 1.63045 1.61541 -0.51700 -2.60120 -2.58566 1.56511 -0.51910 0.43432 -1.61355 2.55756 -1.61600 2.61931 0.50724 2.58093 0.53306 -1.57901 0.27729 -2.88998 2.39516 -0.77212 -1.78981 1.32610 2.88729 -0.27337 -1.32251 1.80001 0.74839 -2.41227 3.11936 -0.00346 -0.00116 -3.12398 -3.12335 0.02434 -0.00862 3.13906 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.000331 0.000081 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.044276e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 9 8 10 9 10 10 18 19 5 6 11 12 7 13 14 8 15 16 8 9 17 1.355 1.3837 1.3685 1.3767 1.3766 1.016 1.0159 1.5685 1.5616 1.1055 1.1034 1.5181 1.1049 1.1088 1.5172 1.1084 1.1033 1.4224 1.4073 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 10 10 18 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 5 5 8 1 1 6 2 2 7 1 1 2 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 18 19 19 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 8 9 9 6 7 7 7 17 17 2 3 3 114.5945 116.4179 119.0857 119.1031 121.8112 105.818 109.1951 112.2914 109.3017 112.5556 107.6286 102.8895 112.1433 110.7957 113.3779 110.7487 106.9465 103.0345 111.5521 113.5655 109.4661 112.236 107.0003 110.6451 132.7842 116.5559 125.2299 123.9433 110.8175 121.9607 115.5901 122.4483 126.5241 116.5642 116.9116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 8 8 10 10 9 9 18 18 19 19 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 13 13 14 14 4 4 15 15 16 16 5 5 9 9 5 5 8 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 8 8 10 10 9 9 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 6 7 2 3 7 17 1 3 1 2 1 2 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 8 9 8 9 8 9 1 7 1 7 1 7 1 6 1 6 2 17 2 179.2123 0.4291 -0.3022 179.5763 0.6239 -179.7186 -0.2114 179.9105 0.0341 179.9246 -179.9019 -0.0115 -24.9943 -147.1746 93.4082 92.5484 -29.632 -149.0491 -148.1572 89.6624 -29.7548 24.8855 -92.4506 146.5367 -92.5857 150.0782 29.0655 147.8811 30.545 -90.4678 15.8984 -165.5846 137.242 -44.2409 -102.537 75.9801 165.4233 -15.6566 -75.7771 103.143 42.8768 -138.2031 178.7275 -0.2092 -0.0558 -178.9925 -178.9545 1.4116 -0.5059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.095 AuxInfo=1/0/N:4,5,6,9,7,8,10,3,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.2/rA:19N2N2NCCCC3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s2s7;s1s2s3;s4;s4;s5;s5;s6;s6;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.473179 0.000000 2.374578 2.371256 0.000000 3.722462 4.759353 5.977132 0.000000 3.690142 3.840875 5.577273 1.554285 0.000000 2.527192 4.259981 4.896066 1.548759 2.508443 0.000000 2.437488 2.399608 4.101268 2.422694 1.495732 2.421207 0.000000 1.342769 2.769283 3.569188 2.414797 2.406463 1.501378 1.427577 0.000000 2.818950 1.366273 3.604630 3.796024 2.626146 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2S 17 H 1S 2S 18 H 1S 2S 19 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 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 N 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 1.15972 0.83036 0.88343 0.74148 0.92767 1.12819 0.88053 -0.07885 0.29801 0.29065 1.15972 0.83041 0.88514 0.72079 1.06735 0.98666 0.87927 0.15818 0.05603 0.30981 1.15911 0.83128 0.82804 0.73208 0.95515 0.99635 1.19342 0.17787 0.15770 0.53819 1.17428 0.81428 0.72420 0.61496 0.89432 0.83515 0.93201 0.14674 0.05408 0.24949 1.17424 0.81421 0.72287 0.65280 0.86426 0.89268 0.93048 0.10931 0.13931 0.24307 1.17424 0.81420 0.72539 0.63586 0.85132 0.90638 0.93267 0.07357 0.14007 0.23812 1.17431 0.81400 0.75560 0.34607 0.91264 0.91088 0.80065 -0.08801 -0.12277 0.23831 1.17447 0.81387 0.77429 0.36677 0.89507 0.92165 0.73377 -0.05962 0.14639 0.21369 1.17440 0.81409 0.76517 0.51010 0.87710 0.96768 0.74734 0.11871 0.20006 0.20854 1.17447 0.81433 0.78257 0.26733 0.85655 0.87213 0.78321 0.06342 0.22431 0.19242 0.51701 0.25367 0.51696 0.25332 0.51336 0.25550 0.51318 0.25507 0.50970 0.24788 0.50987 0.24876 0.51711 0.23080 0.49561 0.18661 0.49548 0.18585 1.1604 0.2974 0.6606 1.3680 -47.0487 -58.7629 -60.1722 -4.5095 -2.1883 0.5004 8.2792 -3.4350 -4.8442 -4.5095 -2.1883 0.5004 -51.4493 -6.2659 3.3144 2.9286 20.1515 8.3299 5.0793 0.4839 1.4695 -1.6804 -1127.9856 -461.3806 -82.8062 -60.2989 -46.7533 -19.0258 0.0385 -22.5785 0.4227 -296.5359 -247.4492 -93.2865 5.4863 -8.9816 3.0967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.095 AuxInfo=1/0/N:4,5,6,9,7,8,10,3,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.2/rA:19N2N2NCCCC3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s2s7;s1s2s3;s4;s4;s5;s5;s6;s6;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.465206 0.000000 2.348008 2.346413 0.000000 3.718483 4.756674 5.942133 0.000000 3.720426 3.896080 5.598265 1.568544 0.000000 2.551455 4.277354 4.895308 1.561586 2.496841 0.000000 2.451834 2.427356 4.102779 2.413968 1.518079 2.420561 0.000000 1.354997 2.769833 3.554997 2.410251 2.418750 1.517243 1.422377 0.000000 2.811353 1.368494 3.580830 3.799708 2.680895 3.725286 1.407279 2.406944 0.000000 1.383689 1.376671 1.376569 4.652741 4.224027 3.756529 2.726230 2.304615 2.333325 0.000000 4.115762 5.110128 6.254926 1.105493 2.196062 2.191326 2.927996 2.926074 4.192491 5.011027 0.000000 4.630257 5.730236 6.899377 1.103388 2.234004 2.231111 3.347833 3.345093 4.724344 5.622542 1.782806 0.000000 4.524438 4.318622 6.222583 2.233328 1.104941 3.420599 2.203772 3.290066 3.012723 4.859361 2.407349 2.802589 0.000000 4.287498 4.356158 6.096924 2.219205 1.108843 3.036294 2.174118 3.043974 3.137119 4.746109 3.070782 2.438710 1.778952 0.000000 2.978002 4.773835 5.243308 2.222357 3.035749 1.108434 3.035449 2.156743 4.276535 4.191747 3.076415 2.452220 4.075031 3.199470 0.000000 2.826699 4.868714 5.101791 2.243558 3.428250 1.103334 3.284827 2.187772 4.496926 4.139266 2.423783 2.821892 4.208463 4.080391 1.777951 0.000000 3.906680 2.090793 4.434756 4.401706 3.032730 4.618898 2.199696 3.428475 1.096518 3.310859 4.748628 5.241988 3.044506 3.338502 5.154240 5.439455 0.000000 2.513708 3.270048 1.016027 6.223586 6.115058 4.995037 4.684593 3.855379 4.397810 2.070519 6.522160 7.136014 6.818089 6.626120 5.266396 5.025609 5.330156 0.000000 3.273292 2.516866 1.015943 6.716628 6.196781 5.785578 4.678888 4.369772 3.876162 2.070630 7.013477 7.692828 6.724686 6.661756 6.147863 6.050277 4.538434 1.775576 0.000000 3.1958824 1.0113823 0.7835564 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2977 LenP2D= 10891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.54D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -435.653647324391 -435.693410724501 -0.039763400110 -435.818219776045 -0.124809051544 -435.819907671968 -0.001687895923 -435.829804076050 -0.009896404081 -435.830464178134 -0.000660102085 -435.830494467706 -0.000030289572 -435.830506489096 -0.000012021390 -435.830507185823 -0.000000696727 -435.830428861795 0.000078324028 -435.830428921842 -0.000000060047 -435.830428982046 -0.000000060204 -435.830429033956 -0.000000051911 -435.830429039166 -0.000000005210 -435.830429039618 -0.000000000452 -435.830429039648 -0.000000000029 -435.830429039656 -0.000000000008 -435.830429040 17 4.338853280960e+02 -2.020763262306e+03 6.479219241627e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25690908. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.56533159e-01 1.17012997e-01 2.59910104e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.020215330 -0.000810378 -0.001685057 -0.010763047 0.006916311 -0.001534437 0.009154662 -0.004183531 0.007744284 0.010347232 0.002806542 0.000235374 0.006952466 -0.010159090 -0.000333492 0.001747123 0.010390014 0.000085586 0.007072051 0.011579551 -0.000507501 -0.001708014 -0.012178837 0.001124050 -0.009832519 -0.002247944 0.001008962 0.008702923 0.000891985 -0.003015119 0.000827397 -0.000050643 0.000508076 0.000863910 -0.000034929 -0.000379037 0.000784078 -0.001480642 0.000289881 0.000865493 -0.001403917 -0.000202171 -0.001629534 -0.000310847 0.000324596 -0.001576679 -0.000138718 -0.000183675 0.000016614 -0.000479011 0.000302519 0.002692399 0.009734470 -0.001675358 -0.004301225 -0.008840385 -0.002107483 0.020215330 0.005714697 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -435.835061148067 -435.835074014707 -0.000012866641 -435.835074011023 0.000000003684 -435.835074040215 -0.000000029193 -435.835074046251 -0.000000006036 -435.835074047803 -0.000000001552 -435.835074047802 0.000000000001 -435.835074047816 -0.000000000014 -435.835074048 8 4.337499203384e+02 -2.019389912283e+03 6.473244976619e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25690781. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 -14.008635 -13.992179 -13.990830 -9.995687 -9.943318 -9.938808 -9.905864 -9.905386 -9.901509 -9.900979 -0.910346 -0.823962 -0.807260 -0.757773 -0.669335 -0.642428 -0.586402 -0.554880 -0.527138 -0.494907 -0.467525 -0.440034 -0.427253 -0.400037 -0.377235 -0.363844 -0.355422 -0.343335 -0.321597 -0.309161 -0.308688 -0.272759 -0.256830 -0.243666 -0.189392 -0.187524 -0.060724 -0.026874 0.074732 0.084187 0.085632 0.100283 0.105248 0.119152 0.134006 0.145581 0.147870 0.168817 0.173871 0.190551 0.204114 0.212056 0.227298 0.230124 0.248977 0.257617 0.261763 0.272205 0.290757 0.299787 0.306260 0.319383 0.330621 0.343446 0.362460 0.365572 0.382710 0.396026 0.400894 0.412814 0.419445 0.433643 0.448348 0.456332 0.471288 0.512468 0.522089 0.541401 0.577452 0.585792 0.587083 0.610780 0.645956 0.682659 0.701366 0.710273 0.749582 0.775174 0.857635 0.872277 0.892372 0.927089 0.935532 0.956793 0.982998 0.987016 1.052149 1.072365 1.091531 1.114438 1.165752 1.190409 1.236222 1.298712 1.351346 1.415818 1.426031 1.495361 22.360856 22.456128 22.557767 22.591961 22.630022 22.676558 22.719852 31.459020 31.531574 31.550525 22.045991 22.045819 22.046449 15.958027 15.954285 15.955208 15.953652 15.957520 15.958878 15.956635 1.825599 1.866384 2.056780 1.534179 1.647300 1.566154 1.621974 1.719005 1.348267 1.392274 1.470052 1.494064 0.945521 1.397936 1.165320 1.106309 1.483084 1.417502 1.387946 1.163258 1.267815 1.348908 1.415878 1.895689 1.876541 1.628756 1.689221 1.741626 1.405863 1.840566 1.252028 1.099914 1.158126 1.282618 1.125048 1.276379 1.338546 1.446283 1.188909 1.720416 1.541845 1.145244 1.529804 1.300801 1.393107 1.348227 1.626399 1.232615 1.520784 1.542572 1.475594 1.320947 1.326039 2.013551 1.766399 1.399133 2.493101 2.324267 2.066121 1.654570 1.717241 2.431887 2.882461 2.199951 2.325467 1.854410 2.267835 2.086642 3.194706 2.173591 2.286414 2.542063 2.239366 1.974643 2.090247 2.088721 2.352525 2.707716 2.511193 2.753393 2.842779 2.838661 3.223434 3.109457 2.907005 3.068288 2.524084 2.593407 2.682750 2.624044 2.533922 2.724273 3.052460 2.733956 3.325103 2.924972 3.940488 3.765927 57.410641 57.400765 57.412775 57.409559 57.401886 57.372609 57.386889 80.072060 80.070862 80.071203 4.337499203384D+02 PT1573.900S 2017-12-21T06:23:35.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N C C C C C C C H H H H H H H H H -0.061195 -0.053361 -0.569193 -0.439518 -0.543227 -0.491807 0.258315 0.019650 -0.383186 -0.030723 0.229319 0.229728 0.231137 0.231746 0.242411 0.241374 0.252089 0.317779 0.318661 0.00000 -9.93881 -9.90586 -9.90539 -9.90151 -9.90098 -0.91035 -0.82396 -0.80726 -0.75777 -0.66934 -0.64243 -0.58640 -0.55488 -0.52714 -0.49491 -0.46752 -0.44003 -0.42725 -0.40004 -0.37724 -0.36384 -0.35542 -0.34333 -0.32160 -0.30916 -0.30869 -0.27276 -0.25683 -0.24367 -0.18939 -0.18752 -0.06072 -0.02687 0.07473 0.08419 0.08563 0.10028 0.10525 0.11915 0.13401 0.14558 0.14787 0.16882 0.17387 0.19055 0.20411 0.21206 0.22730 0.23012 0.24898 0.25762 0.26176 0.27221 0.29076 0.29979 0.30626 0.31938 0.33062 0.34345 0.36246 0.36557 0.38271 0.39603 0.40089 0.41281 0.41945 0.43364 0.44835 0.45633 0.47129 0.51247 0.52209 0.54140 0.57745 0.58579 0.58708 0.61078 0.64596 0.68266 0.70137 0.71027 0.74958 0.77517 0.85763 0.87228 0.89237 0.92709 0.93553 0.95679 0.98300 0.98702 1.05215 1.07236 1.09153 1.11444 1.16575 1.19041 1.23622 1.29871 1.35135 1.41582 1.42603 1.49536 22.36086 22.45613 22.55777 22.59196 22.63002 22.67656 22.71985 31.45902 31.53157 31.55053 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 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 -14.00864 -13.99218 -13.99083 -9.99569 -9.94332 -9.93881 -9.90586 -9.90539 -9.90151 -9.90098 -0.91035 -0.82396 -0.80726 -0.75777 -0.66934 -0.64243 -0.58640 -0.55488 -0.52714 -0.49491 -0.46752 -0.44003 -0.42725 -0.40004 -0.37724 -0.36384 -0.35542 -0.34333 -0.32160 -0.30916 -0.30869 -0.27276 -0.25683 -0.24367 -0.18939 -0.18752 -0.06072 -0.02687 0.07473 0.08419 0.08563 0.10028 0.10525 0.11915 0.13401 0.14558 0.14787 0.16882 0.17387 0.19055 0.20411 0.21206 0.22730 0.23012 0.24898 0.25762 0.26176 0.27221 0.29076 0.29979 0.30626 0.31938 0.33062 0.34345 0.36246 0.36557 0.38271 0.39603 0.40089 0.41281 0.41945 0.43364 0.44835 0.45633 0.47129 0.51247 0.52209 0.54140 0.57745 0.58579 0.58708 0.61078 0.64596 0.68266 0.70137 0.71027 0.74958 0.77517 0.85763 0.87228 0.89237 0.92709 0.93553 0.95679 0.98300 0.98702 1.05215 1.07236 1.09153 1.11444 1.16575 1.19041 1.23622 1.29871 1.35135 1.41582 1.42603 1.49536 22.36086 22.45613 22.55777 22.59196 22.63002 22.67656 22.71985 31.45902 31.53157 31.55053 -0.00010 0.59301 0.00034 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06648 0.04092 0.07034 0.04662 0.00116 -0.01739 -0.03178 -0.01592 0.01261 0.00973 0.00024 0.01614 -0.00641 0.01047 0.00047 0.01121 0.02680 -0.01338 -0.00693 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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 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 N 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 1.15972 0.83036 0.88296 0.74255 0.92572 1.12713 0.88598 -0.07423 0.29573 0.29478 1.15974 0.83039 0.88645 0.72335 1.06452 0.98482 0.88277 0.15741 0.05440 0.30951 1.15906 0.83136 0.82184 0.72368 0.95928 0.99488 1.20219 0.18324 0.17833 0.53871 1.17432 0.81428 0.72476 0.62900 0.89586 0.82824 0.92075 0.16184 0.05932 0.22980 1.17427 0.81423 0.72223 0.66442 0.85411 0.89066 0.92472 0.11638 0.14530 0.22831 1.17426 0.81421 0.72486 0.64508 0.84675 0.90574 0.92567 0.08057 0.14881 0.22229 1.17432 0.81404 0.75212 0.36217 0.90345 0.90869 0.80181 -0.09971 -0.14480 0.23697 1.17447 0.81391 0.77163 0.38385 0.89026 0.92245 0.73033 -0.06964 0.12237 0.21734 1.17442 0.81409 0.76412 0.53527 0.87499 0.96560 0.73976 0.12091 0.20347 0.21507 1.17444 0.81431 0.78339 0.25018 0.86255 0.87896 0.78551 0.06569 0.22417 0.19086 0.51468 0.25781 0.51525 0.26357 0.51280 0.25880 0.51113 0.26273 0.50885 0.25762 0.51068 0.24878 0.51705 0.23440 0.48910 0.18341 0.48895 0.18296 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N C C C C C C C H H H H H H H H H -0.070711 -0.053340 -0.592562 -0.438177 -0.534624 -0.488237 0.290939 0.043030 -0.407692 -0.030048 0.227516 0.221176 0.228397 0.226140 0.233530 0.240543 0.248545 0.327487 0.328090 0.00000 3.90557788e-01 1.21654819e-01 -2.61254069e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9927 0.3092 -0.0664 1.0419 -46.9282 -58.7074 -60.1745 -4.7160 -0.4612 0.1013 8.3418 -3.4373 -4.9045 -4.7160 -0.4612 0.1013 -52.3762 -5.7081 -0.9331 1.6936 19.7494 0.0070 3.6421 0.5486 0.6056 -0.7274 -1123.0507 -454.8269 -84.6240 -59.1484 -12.6641 -21.3311 0.8973 -2.1335 -0.2610 -294.1405 -249.7192 -95.0639 -0.9053 0.1258 2.4943 0 -435.835074 8.602E-9 7.695E-6 6.2019314,-2.5555627,-3.6463687,-3.5062026,-0.3429148,0.0752868 C01 [X(C7H9N3)] 0.3905578 0.1216548 -0.0261254 @ -0.000000856 0.000005121 -0.000006691 0.000000769 -0.000003745 -0.000009645 0.000000473 -0.000005617 -0.000002474 0.000002282 -0.000007256 0.000007471 0.000002501 0.000014510 0.000001271 -0.000009318 0.000010001 0.000004402 -0.000004281 -0.000019290 -0.000024646 0.000003974 0.000001723 0.000019705 0.000003082 0.000005141 0.000028118 0.000004153 -0.000000368 0.000005288 -0.000001355 0.000004478 -0.000006067 -0.000002706 0.000000853 -0.000003403 -0.000004052 -0.000002227 0.000001056 0.000006113 0.000000867 0.000001879 0.000004398 -0.000002649 -0.000000772 -0.000004869 0.000000896 -0.000003979 -0.000002382 0.000000613 -0.000008869 -0.000000842 -0.000005462 -0.000001058 0.000002916 0.000002412 -0.000001586 126.095 AuxInfo=1/0/N:4,5,6,9,7,8,10,3,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.2/rA:19N2N2NCCCC3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s2s7;s1s2s3;s4;s4;s5;s5;s6;s6;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000231639 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H9N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.095 0 1 AuxInfo=1/0/N:4,5,6,9,7,8,10,3,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.2/rA:19N2N2NCCCC3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s2s7;s1s2s3;s4;s4;s5;s5;s6;s6;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28543.inp" -scrdir="/scratch/" chk=000231639-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 000231639 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000049 0.000012 0.000873 0.000337 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.879224e-08 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 502.4804468115 118 276 118 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.095 AuxInfo=1/0/N:4,5,6,9,7,8,10,3,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.2/rA:19N2N2NCCCC3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s2s7;s1s2s3;s4;s4;s5;s5;s6;s6;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.465206 0.000000 2.348007 2.346413 0.000000 3.718483 4.756673 5.942132 0.000000 3.720426 3.896079 5.598264 1.568544 0.000000 2.551455 4.277354 4.895307 1.561586 2.496841 0.000000 2.451834 2.427356 4.102779 2.413968 1.518078 2.420561 0.000000 1.354998 2.769834 3.554997 2.410251 2.418749 1.517242 1.422376 0.000000 2.811352 1.368493 3.580829 3.799708 2.680895 3.725285 1.407279 2.406943 0.000000 1.383688 1.376671 1.376569 4.652740 4.224026 3.756529 2.726230 2.304615 2.333325 0.000000 4.115762 5.110128 6.254926 1.105493 2.196062 2.191327 2.927996 2.926074 4.192491 5.011027 0.000000 4.630257 5.730236 6.899376 1.103388 2.234005 2.231112 3.347834 3.345093 4.724344 5.622542 1.782806 0.000000 4.524438 4.318622 6.222583 2.233328 1.104942 3.420600 2.203772 3.290066 3.012724 4.859362 2.407349 2.802590 0.000000 4.287498 4.356158 6.096924 2.219204 1.108842 3.036294 2.174118 3.043974 3.137120 4.746109 3.070782 2.438711 1.778952 0.000000 2.978002 4.773835 5.243308 2.222358 3.035749 1.108434 3.035449 2.156743 4.276535 4.191746 3.076415 2.452220 4.075032 3.199470 0.000000 2.826699 4.868714 5.101790 2.243558 3.428250 1.103333 3.284827 2.187771 4.496926 4.139266 2.423783 2.821892 4.208463 4.080391 1.777951 0.000000 3.906679 2.090792 4.434755 4.401706 3.032729 4.618898 2.199696 3.428474 1.096518 3.310859 4.748628 5.241988 3.044507 3.338502 5.154240 5.439455 0.000000 2.513708 3.270048 1.016027 6.223586 6.115057 4.995036 4.684593 3.855379 4.397810 2.070519 6.522160 7.136014 6.818089 6.626121 5.266396 5.025609 5.330156 0.000000 3.273292 2.516867 1.015943 6.716628 6.196780 5.785578 4.678888 4.369772 3.876162 2.070630 7.013477 7.692828 6.724687 6.661756 6.147863 6.050277 4.538434 1.775576 0.000000 C7H9N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.095 AuxInfo=1/0/N:4,5,6,9,7,8,10,3,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.2/rA:19N2N2NCCCC3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s2s7;s1s2s3;s4;s4;s5;s5;s6;s6;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; 3.1958824 1.0113825 0.7835565 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= 3081 NPrTT= 15813 LenC2= 2977 LenP2D= 10891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.54D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -435.667701102744 -435.708693997593 -0.040992894849 -435.825913729024 -0.117219731431 -435.827318988792 -0.001405259768 -435.834546232407 -0.007227243615 -435.835113172354 -0.000566939947 -435.835132379168 -0.000019206814 -435.835137499838 -0.000005120669 -435.835075462386 0.000062037452 -435.835075387733 0.000000074653 -435.835075561269 -0.000000173536 -435.835075576641 -0.000000015372 -435.835075584889 -0.000000008248 -435.835075585158 -0.000000000269 -435.835075585185 -0.000000000027 -435.835075585182 0.000000000004 -435.835075585 16 4.337499017977e+02 -2.019389930774e+03 6.473245065794e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25690977. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25687124. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.92D-15 1.67D-09 XBig12= 2.49D+02 1.06D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.92D-15 1.67D-09 XBig12= 7.85D+01 1.60D+00. 57 vectors produced by pass 2 Test12= 4.92D-15 1.67D-09 XBig12= 2.51D-01 6.67D-02. 57 vectors produced by pass 3 Test12= 4.92D-15 1.67D-09 XBig12= 1.38D-04 1.43D-03. 34 vectors produced by pass 4 Test12= 4.92D-15 1.67D-09 XBig12= 2.45D-08 2.27D-05. 6 vectors produced by pass 5 Test12= 4.92D-15 1.67D-09 XBig12= 3.94D-12 2.40D-07. 1 vectors produced by pass 6 Test12= 4.92D-15 1.67D-09 XBig12= 6.29D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 269 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.076 3.806 94.802 1.731 -0.416 52.033 236.437 8.477 195.262 5.618 -1.747 83.429 (Enter /mnt/data/applications/G09/g09/l716.exe) PT501.300S 2017-12-21T06:25:57.000+01:00 -14.00863 -13.99218 -13.99083 -9.99569 -9.94332 -9.93881 -9.90587 -9.90539 -9.90151 -9.90098 -0.91035 -0.82396 -0.80726 -0.75777 -0.66933 -0.64243 -0.58640 -0.55488 -0.52714 -0.49491 -0.46753 -0.44003 -0.42725 -0.40004 -0.37724 -0.36384 -0.35542 -0.34333 -0.32160 -0.30916 -0.30869 -0.27276 -0.25683 -0.24367 -0.18939 -0.18752 -0.06072 -0.02687 0.07473 0.08418 0.08563 0.10028 0.10525 0.11915 0.13400 0.14558 0.14787 0.16882 0.17387 0.19055 0.20411 0.21205 0.22730 0.23012 0.24897 0.25761 0.26176 0.27220 0.29076 0.29978 0.30626 0.31938 0.33062 0.34345 0.36245 0.36557 0.38271 0.39602 0.40089 0.41281 0.41945 0.43364 0.44835 0.45633 0.47129 0.51247 0.52209 0.54140 0.57745 0.58579 0.58708 0.61078 0.64595 0.68266 0.70136 0.71027 0.74959 0.77518 0.85763 0.87228 0.89237 0.92709 0.93553 0.95679 0.98300 0.98702 1.05215 1.07236 1.09153 1.11444 1.16575 1.19041 1.23622 1.29871 1.35135 1.41581 1.42603 1.49536 22.36085 22.45613 22.55777 22.59196 22.63002 22.67656 22.71985 31.45902 31.53157 31.55052 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N C C C C C C C H H H H H H H H H -0.070683 -0.053326 -0.592559 -0.438164 -0.534653 -0.488232 0.290995 0.042975 -0.407700 -0.030075 0.227514 0.221173 0.228399 0.226147 0.233529 0.240541 0.248543 0.327485 0.328090 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N N C C C C C C C -0.070683 -0.053326 0.063016 0.010523 -0.080107 -0.014162 0.290995 0.042975 -0.159156 -0.030075 0.00000 3.88985525e-01 -1.26328426e-01 2.74459685e-02 1.31075617e+02 3.80649868e+00 9.48022572e+01 1.73119396e+00 -4.16431234e-01 5.20333772e+01 -10.8168 -9.1765 -0.0006 -0.0005 -0.0004 9.7796 109.8917 139.0718 212.9247 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 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 109.8879 139.0653 212.9245 294.2081 297.9840 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