Gaussian 09 GINC-KIMIK2097 CBGUSER 000145209 EM64L-G09RevD.01 21-Jul-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 124.099 0 1 AuxInfo=1/0/N:5,6,8,9,4,10,3,7,2,1/E:(1,2)(3,4)/CRV:6.2,9.1/rA:22NN1CCCCCCCC2HHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s1s6;s2s7;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14329.inp" -scrdir="/scratch/" chk=000145209.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145209 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 7 8 9 10 4 5 6 11 7 12 13 8 14 15 9 16 17 10 18 19 20 21 22 1.4874 1.4825 1.4828 1.1603 1.5384 1.5365 1.5347 1.0946 1.5446 1.0974 1.0975 1.5381 1.0964 1.0966 1.5365 1.0964 1.0965 1.4743 1.0992 1.0971 1.0975 1.0975 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 7 8 4 4 4 5 5 6 3 3 3 7 7 12 3 3 3 8 8 14 3 3 3 9 9 16 1 1 1 4 4 10 1 1 1 5 5 19 1 1 1 6 6 21 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 9 9 5 6 11 6 11 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 4 10 18 10 18 18 5 19 20 19 20 20 6 21 22 21 22 22 108.0344 110.4632 107.857 108.1985 107.475 110.9898 107.8862 111.0856 111.0567 109.393 109.4614 109.5008 109.4422 112.051 106.9406 109.5206 110.1729 109.9394 109.833 110.0087 107.3406 109.3187 110.1896 110.0581 109.8992 110.0527 107.3024 111.1508 111.752 107.974 111.4336 108.3052 105.9691 111.5397 109.9127 109.7725 109.9645 110.0764 105.3953 111.9121 109.4696 110.4905 109.6855 110.0705 104.9807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 2 2 10 10 7 7 22 22 -1 -2 180.0008 estimate D2E/DX2|estimate D2E/DX2 179.9936 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 5 5 5 6 6 6 11 11 11 4 4 4 6 6 6 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 10 18 4 10 18 5 19 20 5 19 20 6 21 22 6 21 22 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 1 10 18 1 10 18 1 10 18 1 19 20 1 19 20 1 19 20 1 21 22 1 21 22 1 21 22 -64.3645 170.4502 54.292 53.391 -71.7943 172.0474 56.8561 -65.3793 179.1362 -62.5613 175.2033 59.7187 -60.1265 178.0496 62.9117 57.7379 -64.086 -179.2239 53.3829 -66.5277 176.5373 -62.8768 177.2126 60.2776 175.5068 55.5961 -61.3389 -60.7578 178.3288 60.2258 55.2347 -65.6788 176.2182 177.1772 56.2637 -61.8393 56.5867 -64.2903 177.5708 -59.8783 179.2447 61.1059 178.1614 57.2843 -60.8545 7.7069 133.0704 -110.7502 127.6293 -107.0072 9.1722 -113.9223 11.4412 127.6206 5.1151 127.3207 -116.9899 126.2344 -111.5601 4.1293 -115.8264 6.3791 122.0685 3.2688 124.9687 -120.007 124.3224 -113.9777 1.0467 -117.7186 3.9813 119.0056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3501 LenP2D= 13005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 8.78D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00610 0.00631 0.02216 0.02288 0.02606 0.03431 0.03560 0.04007 0.04491 0.04671 0.04739 0.04902 0.05141 0.05181 0.05570 0.05666 0.06456 0.07114 0.07447 0.07534 0.07607 0.07695 0.08054 0.08064 0.08081 0.08425 0.08672 0.09023 0.09379 0.09890 0.10548 0.12192 0.13271 0.15730 0.18382 0.19049 0.24313 0.25536 0.26461 0.27674 0.27766 0.30826 0.32346 0.32613 0.33462 0.33820 0.33922 0.33960 0.33983 0.34014 0.34038 0.34058 0.34075 0.34077 0.34098 0.34110 0.35185 0.39677 1.21816 RFO step: Lambda=-3.65543652D-08. 1 2 0.00032270 0.00000007 0.00000111 0.00000110 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.84142 2.83216 2.83396 2.25429 2.93451 2.93666 2.93635 2.08787 2.99503 2.08875 2.08803 2.97197 2.08986 2.09173 2.96897 2.09012 2.09092 2.79361 2.09324 2.08858 2.08689 2.08608 2.08664 1.88284 1.91920 1.91215 1.91023 1.90198 1.90739 1.90383 1.91974 1.92053 1.87511 1.93625 1.91863 1.92111 1.93607 1.87730 1.88314 1.91663 1.91767 1.93720 1.93830 1.87118 1.88616 1.92142 1.91057 1.93591 1.93810 1.87188 1.94349 1.93485 1.85292 1.94958 1.91111 1.86765 1.94784 1.88815 1.86558 1.94557 1.94077 1.87217 1.94499 1.87298 1.87937 1.94503 1.94639 1.87128 3.15559 3.16951 -1.13588 2.96528 0.94295 0.94862 -1.23340 3.02745 0.99998 -1.14658 3.12547 -1.08899 3.04763 1.03650 -1.09182 3.05749 1.04799 0.97470 -1.15917 3.11452 0.96083 -1.13972 3.06930 -1.11979 3.06284 0.98867 3.06414 0.96359 -1.11058 -1.09349 3.07611 1.02205 0.98599 -1.12759 3.10153 3.09393 0.98035 -1.07372 0.98991 -1.12684 3.10283 -1.09470 3.07175 1.01823 3.08104 0.96430 -1.08922 0.13746 2.31122 -1.90631 2.24758 -1.86185 0.20381 -1.95997 0.21378 2.27944 0.08825 2.20173 -1.99319 2.18896 -1.98076 0.10751 -2.01440 0.09908 2.18734 0.10079 2.19256 -2.00005 2.20852 -1.98289 0.10768 -1.99493 0.09684 2.18742 -0.00003 -0.00003 -0.00007 0.00007 0.00003 -0.00002 -0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00011 -0.00012 -0.00017 0.00009 0.00008 -0.00003 -0.00002 0.00005 -0.00015 0.00000 0.00003 0.00002 -0.00001 0.00003 0.00003 0.00002 -0.00001 0.00012 0.00002 0.00001 0.00003 0.00003 0.00003 0.00007 0.00009 0.00009 -0.00004 -0.00007 -0.00007 0.00017 0.00000 0.00002 -0.00004 -0.00003 -0.00014 0.00014 0.00008 -0.00001 -0.00006 0.00007 -0.00016 0.00005 0.00006 0.00003 -0.00008 -0.00014 0.00004 0.00009 0.00004 0.00005 -0.00007 -0.00003 -0.00003 0.00008 0.00011 -0.00007 -0.00009 0.00004 -0.00006 0.00004 -0.00002 0.00009 -0.00006 0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00010 -0.00039 -0.00028 -0.00032 -0.00020 -0.00008 -0.00012 0.00000 -0.00012 -0.00014 -0.00023 -0.00032 -0.00034 -0.00043 -0.00016 -0.00012 -0.00019 0.00003 0.00007 0.00000 -0.00011 -0.00024 -0.00012 -0.00025 -0.00038 -0.00026 -0.00018 -0.00032 -0.00019 -0.00024 -0.00030 -0.00029 -0.00025 -0.00031 -0.00030 -0.00012 -0.00019 -0.00017 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00013 -0.00011 -0.00011 0.00029 0.00026 0.00029 0.00031 0.00028 0.00031 0.00044 0.00041 0.00044 0.00036 0.00038 0.00051 0.00044 0.00046 0.00059 0.00056 0.00058 0.00071 0.00010 0.00009 0.00011 -0.00006 -0.00008 -0.00006 0.00008 0.00007 0.00009 -0.00004 -0.00001 -0.00010 -0.00003 0.00011 -0.00002 -0.00003 0.00000 -0.00007 -0.00002 -0.00001 0.00005 -0.00001 -0.00001 0.00011 -0.00002 -0.00001 -0.00002 0.00000 -0.00005 -0.00003 -0.00003 -0.00004 0.00004 -0.00005 0.00000 -0.00001 -0.00004 -0.00004 0.00004 0.00003 0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00006 0.00005 -0.00004 0.00009 0.00000 -0.00005 0.00000 0.00000 -0.00003 0.00000 0.00004 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00005 -0.00002 0.00002 -0.00005 0.00003 0.00004 0.00004 -0.00003 -0.00013 0.00006 0.00001 0.00003 -0.00002 -0.00007 -0.00004 0.00009 0.00016 0.00015 0.00002 0.00004 0.00008 0.00001 0.00003 0.00007 -0.00012 -0.00013 -0.00024 -0.00008 -0.00009 -0.00020 -0.00012 -0.00006 -0.00017 -0.00010 -0.00004 -0.00015 -0.00002 -0.00003 -0.00010 -0.00003 -0.00005 -0.00011 -0.00001 -0.00003 -0.00009 -0.00006 -0.00002 -0.00007 -0.00009 -0.00006 -0.00010 -0.00002 0.00001 -0.00003 -0.00009 -0.00007 -0.00013 -0.00007 -0.00006 -0.00011 -0.00015 -0.00013 -0.00018 0.00005 0.00003 -0.00003 0.00008 0.00006 0.00000 0.00011 0.00009 0.00003 0.00015 0.00020 0.00017 0.00021 0.00026 0.00022 0.00017 0.00022 0.00019 0.00012 0.00012 0.00016 0.00010 0.00011 0.00015 0.00011 0.00012 0.00015 -0.00016 -0.00012 -0.00026 0.00007 0.00018 -0.00005 -0.00004 0.00005 -0.00022 -0.00003 0.00002 0.00007 -0.00002 0.00001 0.00014 -0.00001 -0.00002 0.00010 0.00002 -0.00004 0.00000 -0.00001 -0.00001 0.00011 0.00004 0.00009 -0.00005 -0.00011 -0.00012 0.00021 0.00003 0.00004 -0.00003 -0.00001 -0.00017 0.00014 0.00002 0.00004 -0.00010 0.00016 -0.00016 0.00000 0.00006 0.00003 -0.00011 -0.00013 0.00008 0.00009 0.00001 0.00007 -0.00005 -0.00004 0.00002 0.00006 0.00013 -0.00012 -0.00006 0.00008 -0.00002 0.00001 -0.00015 0.00015 -0.00004 0.00006 0.00001 -0.00009 -0.00005 0.00012 0.00007 -0.00024 -0.00027 -0.00028 -0.00012 -0.00007 -0.00009 0.00007 -0.00024 -0.00027 -0.00047 -0.00040 -0.00043 -0.00063 -0.00028 -0.00019 -0.00036 -0.00007 0.00003 -0.00015 -0.00013 -0.00027 -0.00022 -0.00028 -0.00043 -0.00037 -0.00020 -0.00034 -0.00029 -0.00029 -0.00033 -0.00037 -0.00033 -0.00037 -0.00041 -0.00013 -0.00017 -0.00021 -0.00010 -0.00006 -0.00011 -0.00009 -0.00005 -0.00011 -0.00028 -0.00024 -0.00029 0.00034 0.00029 0.00026 0.00039 0.00034 0.00031 0.00055 0.00050 0.00047 0.00051 0.00058 0.00068 0.00065 0.00072 0.00081 0.00073 0.00080 0.00089 0.00022 0.00021 0.00027 0.00004 0.00003 0.00009 0.00019 0.00019 0.00024 2.84126 2.83204 2.83370 2.25436 2.93469 2.93660 2.93631 2.08792 2.99481 2.08872 2.08804 2.97204 2.08985 2.09174 2.96911 2.09011 2.09091 2.79371 2.09326 2.08854 2.08689 2.08607 2.08663 1.88295 1.91924 1.91224 1.91017 1.90187 1.90728 1.90404 1.91977 1.92057 1.87508 1.93624 1.91846 1.92124 1.93609 1.87735 1.88304 1.91679 1.91752 1.93721 1.93836 1.87121 1.88604 1.92128 1.91065 1.93600 1.93811 1.87195 1.94344 1.93480 1.85294 1.94965 1.91124 1.86753 1.94778 1.88823 1.86556 1.94558 1.94062 1.87231 1.94495 1.87304 1.87938 1.94494 1.94634 1.87140 3.15565 3.16926 -1.13615 2.96500 0.94282 0.94855 -1.23349 3.02752 0.99974 -1.14685 3.12500 -1.08939 3.04720 1.03587 -1.09210 3.05731 1.04763 0.97464 -1.15914 3.11437 0.96071 -1.14000 3.06908 -1.12007 3.06241 0.98830 3.06394 0.96324 -1.11086 -1.09378 3.07578 1.02168 0.98566 -1.12796 3.10112 3.09379 0.98018 -1.07393 0.98981 -1.12689 3.10272 -1.09479 3.07169 1.01812 3.08076 0.96406 -1.08952 0.13780 2.31151 -1.90605 2.24797 -1.86151 0.20412 -1.95942 0.21428 2.27991 0.08877 2.20231 -1.99252 2.18960 -1.98004 0.10832 -2.01367 0.09988 2.18824 0.10101 2.19277 -1.99978 2.20856 -1.98286 0.10777 -1.99474 0.09703 2.18766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000012 0.001408 0.000323 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.988093e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 7 8 9 10 4 5 6 11 7 12 13 8 14 15 9 16 17 10 18 19 20 21 22 1.5036 1.4987 1.4997 1.1929 1.5529 1.554 1.5539 1.1049 1.5849 1.1053 1.1049 1.5727 1.1059 1.1069 1.5711 1.106 1.1065 1.4783 1.1077 1.1052 1.1043 1.1039 1.1042 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 7 8 4 4 4 5 5 6 3 3 3 7 7 12 3 3 3 8 8 14 3 3 3 9 9 16 1 1 1 4 4 10 1 1 1 5 5 19 1 1 1 6 6 21 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 9 9 5 6 11 6 11 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 4 10 18 10 18 18 5 19 20 19 20 20 6 21 22 21 22 22 107.879 109.9622 109.5582 109.4478 108.9756 109.2854 109.0813 109.993 110.0385 107.4359 110.9387 109.9295 110.0713 110.9287 107.5615 107.8959 109.8147 109.8747 110.9935 111.0564 107.2108 108.0689 110.089 109.4676 110.9195 111.0451 107.2508 111.3539 110.8585 106.1643 111.7029 109.4984 107.0084 111.6031 108.1829 106.89 111.4731 111.1981 107.2673 111.4396 107.3139 107.6799 111.4419 111.5199 107.2167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 2 10 7 22 -1 180.8019 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 5 5 5 6 6 6 11 11 11 4 4 4 6 6 6 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 4 10 18 4 10 18 5 19 20 5 19 20 6 21 22 6 21 22 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 1 10 18 1 10 18 1 10 18 1 19 20 1 19 20 1 19 20 1 21 22 1 21 22 1 21 -65.0813 169.8983 54.0268 54.3519 -70.6686 173.4599 57.2946 -65.6945 179.076 -62.3944 174.6166 59.387 -62.5568 175.1815 60.0454 55.8463 -66.4153 178.4486 55.0516 -65.3013 175.8578 -64.1592 175.4878 56.6469 175.5624 55.2095 -63.6314 -62.6525 176.2484 58.5589 56.493 -64.6061 177.7044 177.2689 56.1697 -61.5197 56.7175 -64.563 177.7791 -62.7214 175.9981 58.3401 176.5306 55.2501 -62.4078 7.8759 132.4229 -109.2235 128.7768 -106.6762 11.6774 -112.2981 12.2489 130.6025 5.0565 126.1496 -114.2016 125.4179 -113.4889 6.1599 -115.4163 5.6768 125.3256 5.7746 125.6245 -114.5945 126.5386 -113.6114 6.1696 -114.3013 5.5487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:5,6,8,9,4,10,3,7,2,1/E:(1,2)(3,4)/CRV:6.2,9.1/rA:22NN1CCCCCCCC2HHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s1s6;s2s7;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.472461 0.000000 2.599854 4.700074 0.000000 2.501149 3.507367 1.538422 0.000000 2.497636 5.412132 1.536549 2.490832 0.000000 2.502008 4.583061 1.534720 2.477924 2.482916 0.000000 1.487354 2.634668 2.516033 1.544564 2.850121 2.937994 0.000000 1.482531 4.829189 2.511232 2.928040 1.538133 2.860062 2.403214 0.000000 1.482796 3.832366 2.505292 2.861378 2.904763 1.536515 2.439872 2.396823 0.000000 2.451768 1.160338 3.665888 2.494715 4.272909 3.720814 1.474330 3.726011 3.021539 0.000000 3.694451 5.509996 1.094598 2.184325 2.183873 2.181893 3.479345 3.475202 3.470222 4.539779 0.000000 3.276165 4.101488 2.167013 1.097386 2.771501 3.439777 2.172165 3.390010 3.879908 3.127390 2.488426 0.000000 3.212464 3.268380 2.167639 1.097548 3.450021 2.703318 2.205262 3.899182 3.215679 2.531495 2.525126 1.763735 0.000000 3.266640 6.363060 2.173712 3.455209 1.096405 2.765362 3.871078 2.170781 3.356673 5.248407 2.502729 3.758746 4.303667 0.000000 3.200243 5.796886 2.170900 2.723808 1.096613 3.445862 3.186917 2.173176 3.876850 4.643982 2.534146 2.550071 3.744673 1.766742 0.000000 3.259018 4.469625 2.172300 2.746476 3.448871 1.096386 3.385493 3.872364 2.170188 3.809981 2.507106 3.733176 2.511645 3.760665 4.302985 0.000000 3.217447 5.630234 2.170712 3.444465 2.724139 1.096497 3.911454 3.220462 2.172223 4.771352 2.527496 4.296946 3.723122 2.551102 3.746402 1.766200 0.000000 2.104650 3.121404 3.167179 2.158811 3.102984 3.877080 1.099224 2.565850 3.376262 2.067286 4.053020 2.261209 2.952723 4.172768 3.104401 4.415919 4.768261 0.000000 2.123548 5.077841 3.295104 3.393231 2.172978 3.890059 2.686182 1.097102 3.361188 3.986980 4.191387 3.573040 4.438879 2.851070 2.290821 4.856029 4.298067 2.374167 0.000000 2.122087 5.586113 3.226709 3.909262 2.174703 3.206927 3.368042 1.097504 2.630155 4.554901 4.116057 4.442777 4.807558 2.288071 2.914924 4.272601 3.245474 3.589118 1.745696 0.000000 2.118483 4.716512 3.272299 3.882727 3.338484 2.168280 3.391873 2.662787 1.097486 3.975486 4.168635 4.852005 4.290258 3.498830 4.382127 2.862173 2.283309 4.203122 3.639467 2.420716 0.000000 2.130651 3.236973 3.241881 3.240572 3.902884 2.172542 2.718367 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1.18955 1.20999 1.23983 1.26996 1.29454 1.36739 1.44744 1.46230 1.73838 22.41620 22.53327 22.59355 22.60772 22.64923 22.65983 22.66682 22.68276 31.50327 31.56463 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.00776 -14.00435 -9.96970 -9.93912 -9.92438 -9.91929 -9.91301 -9.90686 -9.89689 -9.89371 -0.88197 -0.84501 -0.73992 -0.72147 -0.69509 -0.60183 -0.57559 -0.57072 -0.49664 -0.47525 -0.46247 -0.44609 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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 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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|22 H 1S|2S 1.15948 0.83065 0.84332 0.76411 0.97330 1.11936 0.89846 0.13613 0.28308 0.00575 1.16036 0.82965 0.94761 0.73480 1.06058 0.83250 0.84982 0.15733 0.21748 0.20227 1.17430 0.81416 0.72344 0.54583 0.86559 0.90169 0.86091 0.06218 0.16520 0.00807 1.17425 0.81417 0.72352 0.63313 0.88177 0.86705 0.92974 0.11015 0.13184 0.25103 1.17425 0.81420 0.72307 0.61054 0.90272 0.86381 0.91504 0.18018 0.06740 0.21265 1.17424 0.81420 0.72315 0.60835 0.91319 0.88777 0.88191 0.20149 0.14371 0.11718 1.17429 0.81405 0.73472 0.56215 0.82768 0.87789 0.92584 0.00788 0.06149 0.09254 1.17429 0.81416 0.73257 0.60219 0.81999 0.90673 0.92313 0.13560 0.15261 0.23413 1.17427 0.81416 0.73016 0.61852 0.94000 0.89938 0.81562 0.23712 0.17831 0.09097 1.17461 0.81359 0.78681 0.30746 0.94497 0.78566 0.80411 0.14983 0.21887 0.22201 0.52166 0.24431 0.51885 0.25575 0.51678 0.23603 0.51936 0.25728 0.52007 0.26063 0.51961 0.25185 0.51996 0.25817 0.51506 0.21721 0.52130 0.23905 0.52010 0.23301 0.52012 0.24638 0.51985 0.21409 -4.8713 1.0390 0.9913 5.0785 -73.8900 -61.5433 -55.9709 1.6203 2.3480 -0.1007 -10.0886 2.2581 7.8305 1.6203 2.3480 -0.1007 -46.6167 4.8171 3.9611 0.4027 -5.3204 4.8016 6.2888 -3.6497 0.4096 -1.1635 -1213.1863 -374.7408 -348.0745 -9.1452 28.7215 3.6775 -0.8237 1.6544 1.7525 -222.0906 -225.9164 -117.1998 2.0832 0.6456 0.6825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:5,6,8,9,4,10,3,7,2,1/E:(1,2)(3,4)/CRV:6.2,9.1/rA:22NN1CCCCCCCC2HHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s1s6;s2s7;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.513624 0.000000 2.606499 4.741553 0.000000 2.551130 3.561295 1.552874 0.000000 2.540696 5.489806 1.554012 2.536396 0.000000 2.537682 4.644989 1.553851 2.528849 2.531440 0.000000 1.503613 2.670930 2.529477 1.584904 2.893626 2.987459 0.000000 1.498716 4.884967 2.527917 2.982451 1.572701 2.906564 2.427073 0.000000 1.499669 3.844213 2.529270 2.909061 2.979151 1.571110 2.459577 2.449485 0.000000 2.455438 1.192921 3.683846 2.535778 4.319255 3.763242 1.478314 3.744740 3.011254 0.000000 3.711347 5.554878 1.104852 2.182983 2.193108 2.193550 3.499020 3.500640 3.501195 4.566304 0.000000 3.341984 4.157479 2.204525 1.105317 2.833092 3.502451 2.221724 3.464968 3.943021 3.176074 2.504732 0.000000 3.241784 3.299990 2.191353 1.104936 3.500001 2.736400 2.232464 3.945083 3.229084 2.561866 2.543350 1.783149 0.000000 3.321028 6.447375 2.191603 3.499935 1.105908 2.804783 3.923377 2.223206 3.442846 5.301508 2.505653 3.818404 4.350186 0.000000 3.256639 5.879954 2.193109 2.761706 1.106893 3.498581 3.236216 2.224747 3.956394 4.698187 2.541264 2.605111 3.794149 1.781195 0.000000 3.324794 4.568803 2.195088 2.805766 3.498826 1.106043 3.465131 3.936457 2.220955 3.895377 2.504823 3.793991 2.556649 3.791224 4.353434 0.000000 3.245716 5.702376 2.187397 3.492751 2.746781 1.106468 3.956821 3.247404 2.222875 4.817541 2.541270 4.355635 3.766167 2.562405 3.774830 1.781418 0.000000 2.101236 3.176934 3.187470 2.216049 3.130680 3.926567 1.107695 2.558522 3.391076 2.090547 4.084760 2.343565 3.012865 4.210191 3.146937 4.500164 4.804377 0.000000 2.121666 5.104284 3.326461 3.445008 2.228790 3.943073 2.688394 1.105230 3.399442 3.978477 4.237173 3.654100 4.483037 2.933237 2.377176 4.925253 4.337222 2.338891 0.000000 2.104147 5.608221 3.239709 3.955848 2.224628 3.221892 3.375214 1.104337 2.642455 4.543485 4.145146 4.521025 4.836324 2.370819 2.995440 4.301530 3.246522 3.575116 1.779237 0.000000 2.110208 4.702554 3.322798 3.941942 3.431828 2.225983 3.399869 2.709728 1.103904 3.943238 4.235912 4.929530 4.317992 3.621877 4.481278 2.930589 2.374086 4.195622 3.667797 2.428784 0.000000 2.115203 3.166439 3.246960 3.231921 3.957272 2.227197 2.670972 3.395875 1.104204 2.631399 4.148806 4.310672 3.231978 4.501194 4.856186 2.373677 2.996988 3.690041 4.216562 3.648716 1.777483 0.000000 2.3714196 1.0955653 1.0824082 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3497 LenP2D= 12952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 8.98D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -420.752296419106 -420.775607113870 -0.023310694764 -420.880468133272 -0.104861019402 -420.433601454337 0.446866678935 -420.870177724806 -0.436576270469 -420.927226417015 -0.057048692209 -420.927337030789 -0.000110613773 -420.927361102584 -0.000024071795 -420.927365105618 -0.000004003035 -420.927461524241 -0.000096418623 -420.927461947732 -0.000000423491 -420.927461851584 0.000000096148 -420.927461964772 -0.000000113188 -420.927461971195 -0.000000006423 -420.927461971299 -0.000000000103 -420.927461971313 -0.000000000014 -420.927461971309 0.000000000004 -420.927461971 17 4.192817224828e+02 -2.073174365129e+03 6.853635550471e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31115474. IVT= 66458 IEndB= 66458 NGot= 2818572288 MDV= 2788470706 LenX= 2788470706 LenY= 2788454889 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.91649776e+00 4.08760002e-01 3.90000546e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002483019 -0.013115291 -0.002860036 0.067946599 0.006111046 -0.023269652 0.004059765 -0.008462049 -0.001564805 -0.004624676 0.020074112 0.005549015 -0.012145137 0.007529026 0.004705064 -0.007266353 0.010724941 -0.007197967 0.008080838 -0.003590151 -0.000487568 -0.000360611 -0.008799763 0.006214120 0.006243592 -0.005462648 -0.009747241 -0.064809285 -0.008710860 0.020142421 -0.001787961 0.004965965 0.000879870 0.000402689 0.003519755 0.005084548 0.003123808 0.002756669 -0.002628184 -0.006454031 0.001820083 -0.001610338 -0.002282225 0.003458593 0.005982936 0.001092874 0.005997006 -0.003156971 -0.006399901 0.001267289 -0.002482933 -0.000972137 -0.005623587 0.003954454 0.005071414 -0.002805607 0.004418596 0.002194910 -0.003735377 -0.006194807 -0.001338935 -0.007012730 0.002289185 0.007741742 -0.000906422 0.001980293 0.067946599 0.013473253 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -420.935289266201 -420.935340282455 -0.000051016254 -420.935340101494 0.000000180961 -420.935340386341 -0.000000284847 -420.935340498227 -0.000000111886 -420.935340506863 -0.000000008636 -420.935340507001 -0.000000000138 -420.935340507043 -0.000000000042 -420.935340507050 -0.000000000006 -420.935340507 9 4.186900243344e+02 -2.059164378143e+03 6.787592527130e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31114346. IVT= 66458 IEndB= 66458 NGot= 2818572288 MDV= 2788470706 LenX= 2788470706 LenY= 2788454889 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= 7750 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.013048 -14.006333 -9.972556 -9.944928 -9.929291 -9.924116 -9.917540 -9.912931 -9.903426 -9.900621 -0.870889 -0.832169 -0.732840 -0.712320 -0.686815 -0.599422 -0.571788 -0.568552 -0.492426 -0.469321 -0.455113 -0.444656 -0.395960 -0.378087 -0.371843 -0.368074 -0.357283 -0.350562 -0.342086 -0.317957 -0.306569 -0.298041 -0.294754 -0.285107 -0.277021 -0.273828 -0.179700 -0.023846 -0.007596 0.059581 0.075921 0.085753 0.094120 0.104937 0.109805 0.114626 0.117831 0.126244 0.132941 0.143933 0.158787 0.173308 0.177768 0.183403 0.191962 0.201695 0.211057 0.216870 0.252841 0.258626 0.269467 0.271271 0.281918 0.294809 0.298371 0.311956 0.315897 0.325927 0.344354 0.353372 0.358042 0.372962 0.390847 0.406464 0.409390 0.424854 0.437713 0.452877 0.468976 0.492145 0.500273 0.517006 0.529264 0.543505 0.552814 0.625439 0.656762 0.673211 0.765482 0.788073 0.817451 0.832749 0.854675 0.891152 0.930422 0.969839 0.977996 0.994276 0.996577 1.041026 1.051206 1.083406 1.101132 1.129190 1.170589 1.175910 1.200827 1.230867 1.256700 1.280044 1.358645 1.438822 1.446544 1.727672 22.412681 22.523250 22.588725 22.600913 22.639683 22.648178 22.656459 22.669373 31.490834 31.558873 22.047829 22.048321 15.958572 15.948098 15.958224 15.957978 15.959235 15.957276 15.957735 15.957732 1.625031 2.215941 1.499170 1.501956 1.411831 1.508355 1.413148 1.442316 1.344731 1.070409 1.010058 1.174042 1.247760 1.161002 1.160398 1.245754 1.239777 1.147074 1.240303 1.316148 1.539764 1.508954 1.485379 1.508199 1.380084 1.395292 1.801137 1.762991 1.804803 1.281903 1.455293 1.264985 1.190754 1.144791 1.190489 1.190224 1.194174 1.357320 1.283874 1.355217 1.225002 1.711691 1.480461 1.571565 1.500193 1.383572 1.413468 1.473750 1.309926 1.531640 1.639700 1.374309 1.547592 1.094951 1.359219 1.517934 1.600182 1.651707 2.202985 1.492087 1.843542 1.736168 2.208181 2.014776 2.334387 1.732583 2.560477 2.290050 1.752696 1.671817 1.722071 1.936408 1.913294 1.550486 1.949418 1.857231 2.114347 1.772115 2.062335 2.585653 3.412455 2.410948 2.507487 2.853740 3.271089 3.113303 3.084982 3.140821 3.115559 2.913009 2.873366 2.866410 2.658025 2.661378 2.666098 2.722789 2.758114 2.977856 2.962463 3.060004 3.744659 2.918503 2.863779 4.232425 57.417854 57.418297 57.402920 57.407856 57.392185 57.387965 57.388988 57.375660 80.060279 80.069836 4.186900243344D+02 PT765S 2017-07-21T19:45:20.000+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 22 N N C C C C C C C C H H H H H H H H H H H H -0.013661 0.007604 -0.121361 -0.516653 -0.463860 -0.465198 -0.078540 -0.495403 -0.498507 -0.207937 0.234028 0.225404 0.247189 0.223368 0.219304 0.228545 0.221869 0.267725 0.239650 0.246884 0.233493 0.266058 0.00000 -9.92412 -9.91754 -9.91293 -9.90343 -9.90062 -0.87089 -0.83217 -0.73284 -0.71232 -0.68682 -0.59942 -0.57179 -0.56855 -0.49243 -0.46932 -0.45511 -0.44466 -0.39596 -0.37809 -0.37184 -0.36807 -0.35728 -0.35056 -0.34209 -0.31796 -0.30657 -0.29804 -0.29475 -0.28511 -0.27702 -0.27383 -0.17970 -0.02385 -0.00760 0.05958 0.07592 0.08575 0.09412 0.10494 0.10980 0.11463 0.11783 0.12624 0.13294 0.14393 0.15879 0.17331 0.17777 0.18340 0.19196 0.20170 0.21106 0.21687 0.25284 0.25863 0.26947 0.27127 0.28192 0.29481 0.29837 0.31196 0.31590 0.32593 0.34435 0.35337 0.35804 0.37296 0.39085 0.40646 0.40939 0.42485 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0.89681 -0.75454 -0.60884 -0.39839 -1.55298 0.39563 1.22226 0.08060 2.38275 -2.02220 1.33002 -0.36887 -0.83681 -0.35046 -0.00537 0.06756 -0.07177 -0.10348 0.00303 -0.03284 -0.08634 -0.04856 0.03013 -0.00229 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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|22 H 1S|2S 1.15956 0.83059 0.84750 0.77291 0.96417 1.10840 0.89131 0.14596 0.28893 0.01978 1.16044 0.82962 0.95294 0.75498 1.03790 0.82817 0.84281 0.16618 0.23052 0.21429 1.17435 0.81416 0.72245 0.56025 0.85827 0.89473 0.85228 0.06498 0.15914 0.01107 1.17432 0.81418 0.72332 0.65155 0.87252 0.85200 0.92448 0.11286 0.13422 0.23565 1.17431 0.81423 0.72189 0.63270 0.89348 0.85163 0.90781 0.17502 0.07830 0.19410 1.17430 0.81423 0.72201 0.63121 0.90445 0.87798 0.87132 0.18051 0.14723 0.11683 1.17436 0.81405 0.73389 0.57482 0.81817 0.86920 0.91653 0.00756 0.07121 0.10038 1.17435 0.81417 0.73269 0.61697 0.81009 0.89592 0.91502 0.13539 0.15485 0.22463 1.17434 0.81416 0.73076 0.63296 0.93356 0.89080 0.80128 0.23403 0.18584 0.08525 1.17467 0.81364 0.79064 0.32972 0.93391 0.77307 0.79244 0.13486 0.22256 0.22485 0.51793 0.25921 0.51458 0.26413 0.51315 0.25141 0.51477 0.26971 0.51506 0.27435 0.51474 0.26517 0.51505 0.27477 0.51117 0.22499 0.51725 0.24893 0.51700 0.24312 0.51711 0.25340 0.51614 0.22199 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N C C C C C C C C H H H H H H H H H H H H -0.029122 -0.017855 -0.111682 -0.495097 -0.443469 -0.440088 -0.080164 -0.474082 -0.482980 -0.190350 0.222864 0.221290 0.235444 0.215519 0.210587 0.220095 0.210183 0.263844 0.233822 0.239887 0.229485 0.261869 0.00000 -1.92195006e+00 4.12844427e-01 3.97252647e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8851 1.0493 1.0097 5.0975 -74.2599 -61.4714 -56.2801 1.5088 2.3796 -0.0981 -10.2561 2.5324 7.7237 1.5088 2.3796 -0.0981 -47.9987 5.1147 5.0346 0.5001 -4.3654 4.8485 6.0548 -3.2365 0.3893 -1.3463 -1239.7133 -383.6419 -358.8667 -6.4970 32.0559 7.2441 -0.3610 3.7943 1.4243 -229.0475 -231.8415 -118.6993 2.4970 2.1059 0.9197 0 -420.9353405 3.186E-9 3.082E-5 -7.6251704,1.8828112,5.7423593,1.1217206,1.7691578,-0.0729636 C01 [X(C8H12N2)] -1.9219501 0.4128444 0.3972526 @ -0.000028325 0.000064142 -0.000009372 0.000071075 0.000010389 0.000003675 -0.000037860 -0.000065848 -0.000048182 0.000048522 -0.000019497 0.000030351 -0.000028195 0.000028432 -0.000013445 -0.000014027 0.000026417 -0.000024730 -0.000065537 0.000024026 -0.000001742 0.000050619 -0.000040617 0.000014863 0.000062984 -0.000089711 0.000059828 -0.000050778 0.000016190 0.000028855 -0.000009148 0.000015803 -0.000023690 -0.000022868 0.000018471 -0.000024436 -0.000014480 0.000004702 -0.000026370 0.000002718 -0.000011077 -0.000009229 -0.000005323 0.000025561 -0.000014349 0.000007116 -0.000014823 -0.000001365 0.000015868 -0.000029673 -0.000010716 -0.000001283 0.000014049 0.000015070 -0.000001855 0.000028669 0.000007220 0.000002378 0.000011939 -0.000000302 0.000006470 -0.000013627 0.000022803 0.000011927 -0.000003917 0.000025261 124.099 AuxInfo=1/0/N:5,6,8,9,4,10,3,7,2,1/E:(1,2)(3,4)/CRV:6.2,9.1/rA:22NN1CCCCCCCC2HHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s1s6;s2s7;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000145209 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.099 0 1 AuxInfo=1/0/N:5,6,8,9,4,10,3,7,2,1/E:(1,2)(3,4)/CRV:6.2,9.1/rA:22NN1CCCCCCCC2HHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s1s6;s2s7;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11584.inp" -scrdir="/scratch/" chk=000145209-Freq.chk nprocshared=8 mem=21GB #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 000145209 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000659 0.000167 0.056699 0.017735 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.215985e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 540.7797521900 124 288 124 37 37 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:5,6,8,9,4,10,3,7,2,1/E:(1,2)(3,4)/CRV:6.2,9.1/rA:22NN1CCCCCCCC2HHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s1s6;s2s7;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.513624 0.000000 2.606499 4.741553 0.000000 2.551130 3.561295 1.552874 0.000000 2.540696 5.489806 1.554013 2.536396 0.000000 2.537682 4.644989 1.553851 2.528849 2.531441 0.000000 1.503612 2.670930 2.529477 1.584904 2.893626 2.987459 0.000000 1.498716 4.884967 2.527918 2.982451 1.572701 2.906564 2.427073 0.000000 1.499669 3.844212 2.529270 2.909060 2.979151 1.571110 2.459576 2.449485 0.000000 2.455438 1.192921 3.683846 2.535778 4.319255 3.763243 1.478314 3.744740 3.011254 0.000000 3.711347 5.554878 1.104852 2.182983 2.193107 2.193550 3.499020 3.500640 3.501195 4.566305 0.000000 3.341983 4.157479 2.204525 1.105317 2.833092 3.502452 2.221724 3.464969 3.943021 3.176075 2.504732 0.000000 3.241784 3.299990 2.191352 1.104936 3.500001 2.736400 2.232464 3.945083 3.229084 2.561867 2.543350 1.783149 0.000000 3.321028 6.447374 2.191603 3.499935 1.105908 2.804783 3.923376 2.223206 3.442845 5.301508 2.505652 3.818404 4.350185 0.000000 3.256639 5.879955 2.193109 2.761706 1.106893 3.498582 3.236216 2.224748 3.956395 4.698188 2.541264 2.605112 3.794148 1.781195 0.000000 3.324794 4.568803 2.195088 2.805766 3.498826 1.106043 3.465131 3.936457 2.220955 3.895378 2.504823 3.793991 2.556648 3.791223 4.353434 0.000000 3.245716 5.702375 2.187398 3.492751 2.746781 1.106468 3.956820 3.247404 2.222875 4.817541 2.541270 4.355635 3.766166 2.562404 3.774830 1.781418 0.000000 2.101235 3.176935 3.187470 2.216049 3.130680 3.926568 1.107695 2.558522 3.391075 2.090548 4.084760 2.343565 3.012865 4.210190 3.146937 4.500164 4.804377 0.000000 2.121666 5.104284 3.326461 3.445008 2.228790 3.943073 2.688394 1.105230 3.399442 3.978477 4.237173 3.654101 4.483037 2.933238 2.377176 4.925253 4.337222 2.338891 0.000000 2.104148 5.608221 3.239709 3.955848 2.224629 3.221893 3.375214 1.104336 2.642455 4.543485 4.145146 4.521026 4.836323 2.370819 2.995440 4.301531 3.246522 3.575116 1.779236 0.000000 2.110209 4.702553 3.322799 3.941941 3.431829 2.225982 3.399868 2.709727 1.103904 3.943238 4.235912 4.929531 4.317991 3.621877 4.481278 2.930589 2.374086 4.195622 3.667797 2.428784 0.000000 2.115203 3.166439 3.246960 3.231921 3.957272 2.227196 2.670972 3.395874 1.104203 2.631399 4.148806 4.310672 3.231978 4.501193 4.856186 2.373678 2.996987 3.690040 4.216561 3.648715 1.777482 0.000000 C8H12N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:5,6,8,9,4,10,3,7,2,1/E:(1,2)(3,4)/CRV:6.2,9.1/rA:22NN1CCCCCCCC2HHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s1s6;s2s7;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.3714194 1.0955653 1.0824082 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= 3570 NPrTT= 18012 LenC2= 3497 LenP2D= 12952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 8.98D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -420.776376989805 -420.789697513853 -0.013320524048 -420.875969463405 -0.086271949552 -420.531583482961 0.344385980443 -420.899842114889 -0.368258631928 -420.935482493512 -0.035640378623 -420.935521030763 -0.000038537251 -420.935550025159 -0.000028994396 -420.935552787223 -0.000002762064 -420.935273346437 0.000279440786 -420.935273939756 -0.000000593319 -420.935273756562 0.000000183194 -420.935273965636 -0.000000209074 -420.935273972237 -0.000000006601 -420.935273972786 -0.000000000550 -420.935273972827 -0.000000000040 -420.935273972822 0.000000000005 -420.935273973 17 4.186902905734e+02 -2.059164578402e+03 6.787592616656e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31114554. IVT= 66666 IEndB= 66666 NGot= 2818572288 MDV= 2788470498 LenX= 2788470498 LenY= 2788454681 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31116698. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.67D-15 1.45D-09 XBig12= 1.17D+02 4.84D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.67D-15 1.45D-09 XBig12= 1.08D+02 3.52D+00. 66 vectors produced by pass 2 Test12= 4.67D-15 1.45D-09 XBig12= 5.48D-01 7.98D-02. 66 vectors produced by pass 3 Test12= 4.67D-15 1.45D-09 XBig12= 2.33D-04 1.52D-03. 32 vectors produced by pass 4 Test12= 4.67D-15 1.45D-09 XBig12= 3.54D-08 5.20D-05. 3 vectors produced by pass 5 Test12= 4.67D-15 1.45D-09 XBig12= 4.14D-12 1.93D-07. 1 vectors produced by pass 6 Test12= 4.67D-15 1.45D-09 XBig12= 7.14D-16 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 300 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.368 -2.801 78.041 -3.491 0.354 80.958 178.895 -8.668 126.921 -13.316 1.582 134.272 (Enter /mnt/data/applications/G09/g09/l716.exe) PT529.800S 2017-07-21T19:46:39.000+02:00 -14.01305 -14.00632 -9.97255 -9.94493 -9.92927 -9.92413 -9.91754 -9.91292 -9.90343 -9.90063 -0.87087 -0.83217 -0.73285 -0.71232 -0.68682 -0.59942 -0.57179 -0.56855 -0.49242 -0.46932 -0.45511 -0.44465 -0.39596 -0.37809 -0.37184 -0.36808 -0.35729 -0.35056 -0.34210 -0.31796 -0.30657 -0.29804 -0.29475 -0.28511 -0.27702 -0.27383 -0.17969 -0.02385 -0.00759 0.05958 0.07591 0.08575 0.09411 0.10493 0.10980 0.11463 0.11783 0.12624 0.13294 0.14393 0.15879 0.17330 0.17777 0.18340 0.19196 0.20170 0.21106 0.21686 0.25284 0.25863 0.26947 0.27126 0.28191 0.29479 0.29837 0.31196 0.31589 0.32590 0.34435 0.35337 0.35804 0.37294 0.39085 0.40645 0.40939 0.42485 0.43771 0.45289 0.46896 0.49216 0.50032 0.51702 0.52926 0.54351 0.55280 0.62545 0.65681 0.67322 0.76548 0.78808 0.81746 0.83279 0.85466 0.89119 0.93042 0.96983 0.97801 0.99427 0.99660 1.04102 1.05120 1.08341 1.10113 1.12918 1.17059 1.17591 1.20082 1.23085 1.25672 1.28008 1.35863 1.43881 1.44654 1.72765 22.41269 22.52325 22.58874 22.60091 22.63969 22.64819 22.65646 22.66938 31.49083 31.55889 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N C C C C C C C C H H H H H H H H H H H H -0.028993 -0.017830 -0.111352 -0.494998 -0.443785 -0.440243 -0.080091 -0.473901 -0.483335 -0.190380 0.222837 0.221239 0.235377 0.215544 0.210640 0.220120 0.210251 0.263800 0.233772 0.239808 0.229540 0.261981 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N C C C C C C C C -0.028993 -0.017830 0.111486 -0.038381 -0.017602 -0.009872 0.183709 -0.000321 0.008185 -0.190380 0.00000 1.92515040e+00 3.60552175e-01 -4.31651893e-01 1.04368308e+02 -2.80139018e+00 7.80410212e+01 -3.49117567e+00 3.53509936e-01 8.09579506e+01 -27.9402 -13.9619 0.0004 0.0006 0.0006 21.0096 54.6839 143.5093 170.9049 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 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