Gaussian 09 GINC-KIMIK2028 CBGUSER 000258385 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 124.099 0 1 AuxInfo=1/0/N:10,5,8,4,9,6,7,3,2,1/CRV:1.3,3.3,5.3,7.3/rA:22NNCCCCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s2s3;s7;s2;s8s9;s3;s4;s4;s5;s5;s6;s6;s1;s2;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2146.inp" -scrdir="/scratch/" chk=000258385.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 000258385 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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 3 6 18 7 9 19 4 7 11 5 12 13 6 14 15 16 17 8 10 20 10 21 22 1.502 1.4961 1.0247 1.4085 1.403 0.9986 1.5591 1.4997 1.1196 1.5389 1.1035 1.1004 1.5441 1.1023 1.1022 1.1039 1.1123 1.3933 1.4272 1.0722 1.3924 1.0719 1.0705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 7 7 9 1 1 1 4 4 7 3 3 3 5 5 12 4 4 4 6 6 14 1 1 1 5 5 16 2 2 3 7 7 10 2 2 10 8 8 9 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 18 18 9 19 19 4 7 11 7 11 11 5 12 13 12 13 13 6 14 15 14 15 15 5 16 17 16 17 17 3 8 8 10 20 20 10 21 21 9 22 22 106.4989 109.3263 109.9465 108.6882 125.9013 125.4088 107.3035 109.4267 109.4343 111.4664 110.37 108.8111 106.4268 111.0831 110.87 110.6283 111.2922 106.6065 105.5729 111.1271 111.4061 111.2359 111.1631 106.4283 107.4693 111.2958 107.3938 112.7743 110.5428 107.2564 120.919 107.6566 131.424 107.8842 125.826 126.2817 107.8124 122.3787 129.8086 107.9582 125.4788 126.5629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 6 6 18 18 18 3 3 3 18 18 18 9 9 19 19 7 7 19 19 1 1 1 7 7 7 11 11 11 1 1 4 4 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 2 2 3 3 7 7 20 20 2 2 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 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 7 7 7 7 8 8 8 8 9 9 9 9 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 9 9 9 9 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 4 7 11 4 7 11 5 16 17 5 16 17 3 8 3 8 10 21 10 21 5 12 13 5 12 13 5 12 13 2 8 2 8 2 8 6 14 15 6 14 15 6 14 15 1 16 17 1 16 17 1 16 17 10 20 10 20 9 22 9 22 8 22 8 22 21.9834 -99.102 141.7539 -96.7618 142.1528 23.0086 -26.9729 -150.9066 91.9799 91.3655 -32.5682 -149.6817 179.9823 0.2022 -0.4805 179.7394 -0.1946 179.9758 -179.7346 0.4358 -8.7055 -129.1904 112.4635 111.0856 -9.3992 -127.7453 -127.8765 111.6386 -6.7074 -168.8806 10.84 72.5917 -107.6877 -49.352 130.3686 -7.4347 113.2824 -128.2188 113.3429 -125.9401 -7.4413 -128.3332 -7.6162 110.8826 21.1994 144.2283 -95.7117 -99.4466 23.5823 143.6423 142.1419 -94.8292 25.2309 -0.1313 178.8899 -179.8797 -0.8585 0.0125 179.8672 -179.003 0.8517 0.1118 -179.7409 179.9245 0.0718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3462 LenP2D= 12524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.24D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00211 0.00336 0.01281 0.01543 0.01652 0.01813 0.01882 0.02044 0.02386 0.03481 0.04605 0.04663 0.04854 0.05015 0.05391 0.05427 0.05687 0.05984 0.06134 0.06684 0.06942 0.07094 0.08229 0.08663 0.09489 0.11235 0.14587 0.15573 0.15991 0.16005 0.16063 0.19010 0.21240 0.22375 0.22916 0.23986 0.24957 0.26277 0.27862 0.29838 0.31403 0.31728 0.32550 0.33260 0.33291 0.33442 0.33519 0.33733 0.34635 0.37026 0.37085 0.37766 0.39909 0.41077 0.43176 0.44313 0.45605 0.47609 0.50306 RFO step: Lambda=-2.84090144D-08. 1 2 3 0.00149151 0.00000141 0.00000000 0.00000378 0.00000368 0.00000368 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.83038 2.81492 1.94568 2.65147 2.64541 1.92432 3.00592 2.86476 2.09744 2.94163 2.08818 2.08792 2.93760 2.09156 2.08773 2.08548 2.09063 2.64679 2.72500 2.05543 2.64556 2.05676 2.05838 1.85431 1.93054 1.93656 1.92020 2.18130 2.18168 1.85898 1.92637 1.88976 1.96577 1.91448 1.90670 1.83091 1.92018 1.95331 1.91952 1.95275 1.88712 1.79318 1.93439 1.96180 1.91546 1.97288 1.88561 1.83572 1.92845 1.90141 1.98695 1.92292 1.88702 2.13125 1.86887 2.28272 1.88325 2.16252 2.23741 1.87411 2.12314 2.28594 1.87833 2.21309 2.19177 0.37148 -1.76762 2.42932 -1.73171 2.41238 0.32613 -0.64280 -2.79423 1.41834 1.45649 -0.69494 -2.76555 3.11914 0.00285 -0.02512 -3.14141 -0.00003 -3.13982 -3.13895 0.00444 0.03662 -2.02720 2.15759 2.15073 0.08691 -2.01148 -2.00484 2.21453 0.11614 2.95630 -0.21723 0.88111 -2.29242 -1.25091 1.85874 -0.40674 1.63832 -2.53282 1.65753 -2.58059 -0.46855 -2.52808 -0.48302 1.62902 0.64875 2.76229 -1.39783 -1.40972 0.70383 2.82689 2.76729 -1.40235 0.72072 -0.00447 3.13612 -3.11776 0.02283 0.00452 -3.13658 -3.13602 0.00607 -0.00274 3.13837 3.13683 -0.00525 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00021 -0.00028 -0.00011 -0.00009 -0.00003 0.00002 -0.00016 0.00005 0.00001 0.00001 0.00011 0.00001 0.00004 -0.00004 0.00004 0.00003 -0.00002 0.00006 0.00000 0.00000 0.00004 0.00001 0.00002 0.00003 0.00042 0.00049 0.00004 -0.00001 -0.00002 -0.00009 0.00009 -0.00008 0.00018 0.00002 -0.00013 0.00005 0.00028 -0.00003 0.00003 -0.00002 -0.00028 0.00003 0.00002 -0.00004 0.00013 -0.00005 -0.00008 -0.00005 0.00006 0.00012 -0.00008 -0.00002 -0.00004 0.00021 -0.00002 -0.00022 0.00001 -0.00007 0.00006 0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00083 0.00061 0.00077 -0.00002 -0.00024 -0.00008 -0.00033 -0.00024 -0.00031 0.00049 0.00057 0.00050 -0.00081 0.00009 -0.00072 0.00017 0.00010 -0.00034 0.00001 -0.00043 -0.00098 -0.00118 -0.00099 -0.00081 -0.00101 -0.00082 -0.00084 -0.00104 -0.00086 -0.00178 -0.00291 -0.00186 -0.00298 -0.00191 -0.00303 0.00079 0.00097 0.00085 0.00116 0.00133 0.00122 0.00081 0.00098 0.00087 -0.00035 -0.00034 -0.00046 -0.00044 -0.00044 -0.00055 -0.00040 -0.00040 -0.00051 -0.00023 0.00048 0.00076 0.00147 0.00029 0.00015 -0.00046 -0.00060 -0.00024 -0.00009 0.00026 0.00040 -0.00003 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00011 -0.00002 0.00001 0.00004 -0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00011 -0.00004 0.00010 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00007 -0.00001 0.00004 -0.00007 0.00006 -0.00011 0.00006 0.00001 0.00001 -0.00002 -0.00003 -0.00004 0.00004 -0.00010 0.00008 0.00004 0.00001 0.00005 0.00009 -0.00001 -0.00006 -0.00006 -0.00014 0.00001 0.00012 -0.00002 0.00009 -0.00007 -0.00002 0.00000 0.00002 0.00003 -0.00002 0.00000 -0.00028 -0.00026 -0.00021 -0.00043 -0.00041 -0.00037 0.00023 0.00021 0.00020 0.00029 0.00027 0.00027 -0.00009 -0.00002 -0.00016 -0.00009 0.00000 -0.00007 0.00007 0.00001 0.00023 0.00024 0.00031 0.00021 0.00023 0.00029 0.00015 0.00016 0.00023 -0.00029 -0.00038 -0.00026 -0.00035 -0.00026 -0.00034 -0.00009 -0.00023 -0.00018 -0.00018 -0.00032 -0.00027 -0.00020 -0.00034 -0.00030 -0.00012 -0.00006 -0.00019 -0.00001 0.00005 -0.00009 -0.00004 0.00002 -0.00012 0.00003 -0.00011 0.00011 -0.00003 -0.00003 -0.00018 0.00011 -0.00003 0.00002 0.00016 0.00009 0.00024 -0.00024 -0.00028 -0.00013 -0.00006 -0.00004 0.00003 -0.00026 0.00003 0.00002 0.00005 0.00010 0.00004 0.00004 -0.00002 0.00002 0.00003 0.00001 0.00004 0.00000 0.00002 0.00004 0.00001 0.00002 0.00015 0.00038 0.00058 0.00004 -0.00001 -0.00002 -0.00009 0.00009 -0.00002 0.00017 0.00005 -0.00020 0.00013 0.00016 0.00002 0.00003 -0.00002 -0.00030 0.00001 -0.00002 0.00000 0.00003 0.00003 -0.00004 -0.00003 0.00011 0.00021 -0.00009 -0.00008 -0.00010 0.00008 -0.00001 -0.00010 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00055 0.00035 0.00056 -0.00046 -0.00066 -0.00045 -0.00011 -0.00004 -0.00011 0.00078 0.00084 0.00077 -0.00089 0.00007 -0.00088 0.00008 0.00009 -0.00041 0.00008 -0.00042 -0.00074 -0.00093 -0.00067 -0.00059 -0.00078 -0.00053 -0.00070 -0.00089 -0.00063 -0.00207 -0.00329 -0.00213 -0.00334 -0.00216 -0.00338 0.00070 0.00073 0.00067 0.00098 0.00101 0.00094 0.00061 0.00064 0.00057 -0.00046 -0.00040 -0.00065 -0.00046 -0.00040 -0.00065 -0.00044 -0.00038 -0.00063 -0.00020 0.00037 0.00088 0.00145 0.00026 -0.00003 -0.00034 -0.00063 -0.00021 0.00007 0.00035 0.00063 2.83014 2.81464 1.94555 2.65140 2.64537 1.92434 3.00566 2.86479 2.09747 2.94168 2.08828 2.08795 2.93764 2.09154 2.08775 2.08550 2.09064 2.64683 2.72500 2.05545 2.64560 2.05678 2.05839 1.85446 1.93092 1.93714 1.92024 2.18128 2.18166 1.85889 1.92646 1.88974 1.96594 1.91453 1.90650 1.83104 1.92035 1.95334 1.91955 1.95273 1.88682 1.79319 1.93437 1.96180 1.91549 1.97291 1.88557 1.83569 1.92856 1.90162 1.98686 1.92284 1.88692 2.13133 1.86887 2.28262 1.88324 2.16254 2.23740 1.87410 2.12313 2.28595 1.87832 2.21310 2.19177 0.37203 -1.76727 2.42988 -1.73217 2.41172 0.32568 -0.64291 -2.79427 1.41823 1.45727 -0.69409 -2.76478 3.11825 0.00292 -0.02600 -3.14133 0.00007 -3.14023 -3.13886 0.00402 0.03588 -2.02813 2.15692 2.15013 0.08612 -2.01201 -2.00553 2.21364 0.11551 2.95423 -0.22052 0.87899 -2.29577 -1.25307 1.85536 -0.40604 1.63906 -2.53216 1.65851 -2.57958 -0.46761 -2.52748 -0.48238 1.62959 0.64829 2.76189 -1.39848 -1.41018 0.70343 2.82624 2.76685 -1.40273 0.72009 -0.00467 3.13649 -3.11689 0.02427 0.00478 -3.13661 -3.13636 0.00544 -0.00295 3.13844 3.13719 -0.00461 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.007180 0.001492 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.063894e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 3 6 18 7 9 19 4 7 11 5 12 13 6 14 15 16 17 8 10 20 10 21 22 1.4978 1.4896 1.0296 1.4031 1.3999 1.0183 1.5907 1.516 1.1099 1.5566 1.105 1.1049 1.5545 1.1068 1.1048 1.1036 1.1063 1.4006 1.442 1.0877 1.4 1.0884 1.0892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 6 7 7 9 1 1 1 4 4 7 3 3 3 5 5 12 4 4 4 6 6 14 1 1 1 5 5 16 2 2 3 7 7 10 2 2 10 8 8 9 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 18 18 9 19 19 4 7 11 7 11 11 5 12 13 12 13 13 6 14 15 14 15 15 5 16 17 16 17 17 3 8 8 10 20 20 10 21 21 9 22 22 106.2443 110.6117 110.9567 110.0195 124.9792 125.0011 106.5115 110.3731 108.2753 112.6306 109.6917 109.2456 104.9035 110.0184 111.9166 109.9801 111.8845 108.1242 102.7418 110.8321 112.403 109.7477 113.0378 108.0376 105.1792 110.4922 108.9427 113.844 110.1751 108.1182 122.1119 107.0784 130.7901 107.9025 123.9031 128.1943 107.3785 121.6469 130.9745 107.6204 126.8005 125.5791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 6 6 6 18 18 18 3 3 3 18 18 18 9 9 19 19 7 7 19 19 1 1 1 7 7 7 11 11 11 1 1 4 4 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 2 2 3 3 7 7 20 20 2 2 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 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 7 7 7 7 8 8 8 8 9 9 9 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 9 9 9 9 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 4 7 11 4 7 11 5 16 17 5 16 17 3 8 3 8 10 21 10 21 5 12 13 5 12 13 5 12 13 2 8 2 8 2 8 6 14 15 6 14 15 6 14 15 1 16 17 1 16 17 1 16 17 10 20 10 20 9 22 9 22 8 22 8 21.2842 -101.2771 139.1897 -99.2198 138.2189 18.6857 -36.83 -160.0977 81.265 83.4507 -39.817 -158.4543 178.7138 0.1633 -1.4393 -179.9898 -0.0015 -179.8987 -179.8483 0.2544 2.0982 -116.15 123.6211 123.2275 4.9794 -115.2496 -114.8687 126.8832 6.6542 169.3837 -12.4466 50.484 -131.3462 -71.6719 106.4979 -23.3044 93.8688 -145.1202 94.9696 -147.8571 -26.8461 -144.8484 -27.6751 93.3359 37.1705 158.2678 -80.0897 -80.7711 40.3262 161.9688 158.5542 -80.3486 41.294 -0.2563 179.6863 -178.6346 1.308 0.2589 -179.7126 -179.6805 0.348 -0.1568 179.8151 179.7273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:10,5,8,4,9,6,7,3,2,1/CRV:1.3,3.3,5.3,7.3/rA:22NNCCCCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s2s3;s7;s2;s8s9;s3;s4;s4;s5;s5;s6;s6;s1;s2;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.773604 0.000000 1.501994 2.530560 0.000000 2.465747 3.212913 1.559124 0.000000 2.451397 4.469653 2.481182 1.538942 0.000000 1.496065 4.556969 2.402191 2.455287 1.544088 0.000000 2.450232 1.408467 1.499739 2.528142 3.475198 3.253296 0.000000 2.953658 2.261747 2.637336 3.615373 4.165716 3.568682 1.393297 0.000000 4.704365 1.402993 3.708260 4.415215 5.495261 5.411131 2.284405 2.280618 0.000000 4.335760 2.258851 3.760117 4.610021 5.354542 4.941197 2.280255 1.427216 1.392417 0.000000 2.151382 2.755759 1.119573 2.213482 3.296436 3.292165 2.141375 3.375151 4.042445 4.328067 0.000000 3.279635 2.880430 2.210501 1.103481 2.186910 3.159473 2.539130 3.529417 3.937246 4.255453 2.908833 0.000000 3.160703 3.745211 2.205453 1.100361 2.192934 3.269860 3.318411 4.554065 5.067797 5.467980 2.344080 1.767063 0.000000 3.049165 5.343407 3.187508 2.192337 1.102317 2.198254 4.399934 5.186766 6.468457 6.398738 3.746990 2.962434 2.339807 0.000000 3.335646 4.847843 3.295860 2.195737 1.102175 2.197230 3.960324 4.461900 5.710300 5.520731 4.211636 2.333806 2.886756 1.765532 0.000000 2.157848 5.613627 3.334555 3.371659 2.218638 1.103872 4.284920 4.521978 6.465629 5.924096 4.058869 4.160933 4.005444 2.407245 2.807520 0.000000 2.114327 4.548466 2.896893 3.016773 2.197005 1.112316 3.241872 3.144242 5.139990 4.452701 3.931216 3.396079 4.004724 3.051287 2.375748 1.784450 0.000000 1.024705 4.460069 2.079598 2.966839 2.914964 2.081872 3.251244 3.863239 5.486011 5.207883 2.251770 3.943904 3.358513 3.169307 3.931922 2.315768 2.926435 0.000000 4.227378 0.998617 2.805632 3.244432 4.685771 5.018634 2.151872 3.225693 2.142237 3.220875 2.742573 2.901506 3.487164 5.426773 5.108238 6.055167 5.176528 4.773339 0.000000 2.785701 3.298944 3.023961 3.993464 4.162528 3.226916 2.199911 1.072171 3.316004 2.235516 3.850215 4.066345 4.997361 5.158765 4.439099 4.022796 2.622922 3.694481 4.231620 0.000000 5.740719 2.174410 4.658590 5.257475 6.421669 6.445401 3.303312 3.331845 1.071905 2.235829 4.876784 4.675534 5.803618 7.371776 6.586154 7.511447 6.176452 6.488406 2.557256 4.341404 0.000000 5.166903 3.296758 4.759649 5.595417 6.209247 5.685708 3.310969 2.226301 2.204694 1.070496 5.353758 5.208167 6.495516 7.277840 6.284627 6.608419 5.049859 6.049576 4.227700 2.683039 2.716622 0.000000 3.0607666 0.8818509 0.7910742 -9.90359 -9.89079 -9.88974 -9.86748 -9.86274 -0.87754 -0.83080 -0.69217 -0.68851 -0.67712 -0.61889 -0.54182 -0.52568 -0.51826 -0.49736 -0.45385 -0.44980 -0.40857 -0.38092 -0.37456 -0.37183 -0.34554 -0.34177 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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 -14.02586 -13.97703 -9.93133 -9.91183 -9.90829 -9.90359 -9.89079 -9.88974 -9.86748 -9.86274 -0.87754 -0.83080 -0.69217 -0.68851 -0.67712 -0.61889 -0.54182 -0.52568 -0.51826 -0.49736 -0.45385 -0.44980 -0.40857 -0.38092 -0.37456 -0.37183 -0.34554 -0.34177 -0.32334 -0.32075 -0.30643 -0.30121 -0.29885 -0.27523 -0.19975 -0.17444 -0.16135 0.01121 0.05477 0.05790 0.06534 0.09986 0.11009 0.11545 0.11804 0.13331 0.13780 0.14414 0.14954 0.16019 0.16871 0.18582 0.20524 0.21207 0.21528 0.23009 0.24845 0.25354 0.26358 0.27103 0.27853 0.29241 0.29812 0.30464 0.31764 0.33989 0.34684 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2.841685 3.876550 2.345765 2.967504 0.000000 4.248410 1.018304 2.828811 2.965799 4.456194 4.806508 2.154948 3.236396 2.152199 3.237279 3.039667 2.539422 3.135015 5.155877 4.913655 5.893889 4.750602 4.907415 0.000000 2.780144 3.299829 3.007775 4.271748 4.689605 3.598696 2.200984 1.087688 3.351923 2.280810 3.625497 4.355906 5.170922 5.440769 5.352442 4.239894 3.255776 3.518090 4.244918 0.000000 5.789018 2.177874 4.694503 5.183940 6.465540 6.383829 3.323886 3.365429 1.088393 2.267770 5.029614 4.570081 5.607455 7.333854 6.814748 7.430830 5.968613 6.581760 2.556716 4.402459 0.000000 5.241804 3.308822 4.815417 5.795535 6.636077 5.908456 3.352287 2.268840 2.218296 1.089246 5.330069 5.417305 6.567185 7.542112 7.083915 6.730821 5.324656 6.051564 4.256089 2.767109 2.748158 0.000000 3.1292478 0.8630105 0.7540816 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= 123 123 123 123 123 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 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= 3458 LenP2D= 12464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.34D-03 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -420.748233639788 -420.791237060400 -0.043003420612 -420.930819124547 -0.139582064147 -420.938929519655 -0.008110395108 -420.952655871590 -0.013726351935 -420.952963758170 -0.000307886580 -420.952978897638 -0.000015139468 -420.952981845638 -0.000002948000 -420.952970416352 0.000011429286 -420.952970533006 -0.000000116654 -420.952970583275 -0.000000050269 -420.952970670870 -0.000000087596 -420.952970671708 -0.000000000838 -420.952970671842 -0.000000000134 -420.952970671847 -0.000000000005 -420.952970671851 -0.000000000003 -420.952970672 16 4.190558326363e+02 -2.027877553860e+03 6.634200737854e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31106017. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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. -6.53839927e-01 1.89879727e-01 -1.13304605e+00 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 -0.006488483 0.000439570 -0.007768158 0.001624119 -0.009775230 0.026543233 0.002312086 0.008258953 0.005710001 0.001721681 -0.003135769 -0.011332445 -0.009083945 -0.007065004 -0.001250211 0.007796135 -0.003805508 0.011390587 0.005746542 0.004437972 -0.005996981 -0.000212977 0.000944396 -0.004884507 -0.005030849 0.001501505 -0.000953877 -0.000427879 0.000801877 -0.005225892 -0.001741043 -0.004416343 0.004087942 0.001605302 0.000632686 0.000620618 -0.002098592 0.001886796 -0.002563695 -0.001765883 0.002247684 -0.000219205 -0.000308348 -0.001750879 0.000375670 0.000780200 0.002043490 0.000713830 -0.003194973 0.000523874 -0.002925649 -0.002021455 0.005109384 0.000968021 -0.001355778 0.005599996 -0.016889641 -0.007616860 0.001239483 0.008507942 0.009925690 -0.000499251 -0.007015276 0.009835308 -0.005219684 0.008107692 0.026543233 0.006245081 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -420.958215626020 -420.958240372906 -0.000024746885 -420.958240163545 0.000000209361 -420.958240535051 -0.000000371507 -420.958240547493 -0.000000012442 -420.958240552512 -0.000000005019 -420.958240552633 -0.000000000121 -420.958240552643 -0.000000000009 -420.958240552644 -0.000000000001 -420.958240553 9 4.187893429110e+02 -2.020666740833e+03 6.599595321623e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31104772. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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 -14.027816 -13.978138 -9.933567 -9.913667 -9.909954 -9.906667 -9.896348 -9.894335 -9.871667 -9.865267 -0.877409 -0.832251 -0.688644 -0.682391 -0.675523 -0.617831 -0.540731 -0.524777 -0.515921 -0.494325 -0.455344 -0.449340 -0.410803 -0.379233 -0.371882 -0.367408 -0.345775 -0.341070 -0.322305 -0.321542 -0.306851 -0.301267 -0.297530 -0.283482 -0.197248 -0.173349 -0.164893 0.010457 0.049245 0.054749 0.068841 0.102701 0.106397 0.113404 0.117631 0.134546 0.140673 0.147890 0.152822 0.155862 0.176952 0.180862 0.193973 0.201360 0.206100 0.217527 0.233656 0.247486 0.258062 0.266980 0.274052 0.282118 0.302723 0.305128 0.327136 0.329242 0.346814 0.356118 0.368509 0.374772 0.382145 0.397209 0.399939 0.411701 0.428236 0.436877 0.450767 0.464483 0.476082 0.489141 0.491286 0.501551 0.528423 0.592955 0.620387 0.625342 0.648892 0.661323 0.694954 0.753488 0.803450 0.820776 0.842604 0.882328 0.907993 0.929457 0.931629 0.972263 0.981356 1.003762 1.033172 1.044814 1.096650 1.107117 1.152392 1.161469 1.191643 1.201063 1.246709 1.271549 1.388801 1.415222 1.467647 1.564687 22.395563 22.493496 22.520885 22.605868 22.618728 22.666413 22.681865 22.756793 31.500002 31.510945 22.045509 22.049123 15.959384 15.958737 15.956430 15.957471 15.957918 15.958005 15.956707 15.955654 1.823973 1.663895 1.545743 1.668580 1.510629 1.615457 1.505424 1.392881 1.425934 1.429457 1.093524 1.284292 1.053068 1.189515 1.276176 1.326612 1.316665 1.315704 1.415501 1.334637 1.320016 1.266926 1.307318 1.209743 1.349901 1.732293 1.265869 1.589751 1.255731 1.330917 1.244888 1.219804 1.211072 1.272755 1.214881 1.211147 1.202432 1.122766 1.350612 1.136787 1.429195 1.377645 1.186612 1.472614 1.435280 1.273483 1.334733 1.309956 1.367030 1.462334 1.243708 1.108370 1.488872 1.273396 2.032476 1.296502 1.739957 1.367345 1.601955 1.934296 2.174647 1.653652 2.075983 1.599663 2.563742 1.926076 2.115626 2.161086 1.715392 2.252434 1.952315 1.914142 1.957208 2.343775 2.224898 2.468986 2.233436 2.961729 2.225150 2.309914 2.545285 2.640734 2.762413 2.783954 2.888530 3.018735 2.922681 3.013358 2.990384 2.885115 2.875329 2.712074 2.648088 2.717694 2.675467 2.645603 2.691574 2.759366 2.648038 2.857567 2.906524 3.183096 3.663442 3.457932 57.408224 57.406632 57.412089 57.402657 57.399642 57.379799 57.384955 57.384422 80.073419 80.073441 4.187893429110D+02 PT1198.700S 2018-02-22T04:40:07.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 -0.287084 -0.409555 -0.273596 -0.456674 -0.430746 -0.470182 0.373086 -0.394322 -0.262249 -0.289953 0.230053 0.238865 0.218162 0.220160 0.223881 0.227252 0.226070 0.258618 0.292326 0.268228 0.250601 0.247059 0.00000 -9.90667 -9.89635 -9.89434 -9.87167 -9.86527 -0.87741 -0.83225 -0.68864 -0.68239 -0.67552 -0.61783 -0.54073 -0.52478 -0.51592 -0.49432 -0.45534 -0.44934 -0.41080 -0.37923 -0.37188 -0.36741 -0.34577 -0.34107 -0.32231 -0.32154 -0.30685 -0.30127 -0.29753 -0.28348 -0.19725 -0.17335 -0.16489 0.01046 0.04925 0.05475 0.06884 0.10270 0.10640 0.11340 0.11763 0.13455 0.14067 0.14789 0.15282 0.15586 0.17695 0.18086 0.19397 0.20136 0.20610 0.21753 0.23366 0.24749 0.25806 0.26698 0.27405 0.28212 0.30272 0.30513 0.32714 0.32924 0.34681 0.35612 0.36851 0.37477 0.38215 0.39721 0.39994 0.41170 0.42824 0.43688 0.45077 0.46448 0.47608 0.48914 0.49129 0.50155 0.52842 0.59295 0.62039 0.62534 0.64889 0.66132 0.69495 0.75349 0.80345 0.82078 0.84260 0.88233 0.90799 0.92946 0.93163 0.97226 0.98136 1.00376 1.03317 1.04481 1.09665 1.10712 1.15239 1.16147 1.19164 1.20106 1.24671 1.27155 1.38880 1.41522 1.46765 1.56469 22.39556 22.49350 22.52088 22.60587 22.61873 22.66641 22.68187 22.75679 31.50000 31.51095 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 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-1.09097 -0.94383 -0.79436 -0.14205 -0.96523 -0.01387 -0.16150 -0.55120 -0.02346 -0.50424 0.51432 0.64240 -0.02354 -0.43883 0.71033 -0.53035 0.44808 2.79086 -0.82244 1.05901 -1.23184 -0.72037 2.92784 1.06851 1.45030 -0.51973 -0.03036 -0.01547 -0.01047 -0.01152 -0.00022 0.02415 -0.04330 -0.06680 0.04668 -0.00136 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 1.15946 0.83089 0.84415 0.76326 0.99599 0.91854 1.10087 0.22381 0.08836 0.34565 1.15917 0.83113 0.83054 0.72791 0.99758 1.12040 0.99366 0.14352 0.43120 0.17317 1.17438 0.81406 0.72712 0.62669 0.85404 0.92059 0.81143 0.07031 0.19120 0.07783 1.17435 0.81420 0.72609 0.63024 0.86598 0.88694 0.88955 0.11719 0.16531 0.18075 1.17435 0.81423 0.72835 0.60966 0.87720 0.91751 0.85174 0.13327 0.24241 0.08088 1.17436 0.81425 0.73421 0.62528 0.89415 0.84059 0.88642 0.21768 0.14736 0.12675 1.17440 0.81414 0.75887 0.31956 0.86106 0.84861 0.85231 -0.13183 0.19020 -0.05724 1.17434 0.81421 0.74618 0.54216 0.88089 0.81967 0.92965 0.05988 0.24515 0.19571 1.17436 0.81435 0.75521 0.44099 0.83781 0.85427 0.90301 0.10859 0.26086 0.10497 1.17437 0.81429 0.75020 0.48580 0.89915 0.82007 0.90287 0.09898 0.26714 0.06408 0.51727 0.25311 0.51461 0.26203 0.51550 0.27173 0.51504 0.27550 0.51319 0.27140 0.51656 0.25438 0.51506 0.25591 0.50814 0.23252 0.49749 0.20213 0.51173 0.21861 0.51359 0.24359 0.51417 0.24931 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 -0.270979 -0.408279 -0.267658 -0.450601 -0.429606 -0.461041 0.369933 -0.407845 -0.254416 -0.276941 0.229621 0.223363 0.212768 0.209468 0.215410 0.229056 0.229030 0.259341 0.300372 0.269658 0.242820 0.236525 0.00000 -7.26741984e-01 8.68241581e-02 -1.12265957e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8472 0.2207 -2.8535 3.4064 -55.2761 -61.1867 -57.0161 -3.1050 -3.1602 -1.1903 2.5502 -3.3603 0.8102 -3.1050 -3.1602 -1.1903 11.3860 -1.4046 -11.1492 -6.9981 -4.8727 -1.9525 16.5392 -3.2798 -3.1933 -0.1175 -1479.6862 -176.5684 -393.7068 -42.5163 -83.6108 0.8880 -12.0700 -58.9283 -21.2351 -294.6139 -304.0105 -104.1661 -3.1415 -23.1918 -3.0250 0 -420.9582406 5.963E-9 2.499E-5 1.8959853,-2.4983325,0.6023472,-2.3085122,-2.3495216,-0.8849691 C01 [X(C8H12N2)] -0.726742 0.0868242 -1.1226596 @ -0.000076002 0.000003070 -0.000076333 -0.000003718 -0.000009068 0.000028510 -0.000013892 -0.000043461 -0.000019226 -0.000001528 0.000049287 0.000085884 -0.000015057 0.000001938 0.000009111 0.000068202 0.000039003 0.000016003 -0.000001296 -0.000019255 -0.000009436 0.000005305 0.000044480 -0.000012527 -0.000000246 0.000028561 -0.000013094 -0.000005046 -0.000031583 0.000002836 0.000012203 0.000002890 -0.000003740 0.000010909 -0.000017457 -0.000011714 0.000001846 -0.000020959 -0.000017765 0.000000955 -0.000004958 0.000001753 -0.000004809 -0.000004922 0.000007380 -0.000006068 0.000006809 0.000008130 -0.000014891 -0.000001947 0.000008027 0.000037757 -0.000003498 0.000009878 -0.000005913 -0.000016192 -0.000017202 0.000003927 0.000003651 0.000005990 -0.000001554 -0.000020983 -0.000006212 0.000008918 0.000014594 0.000003747 124.099 AuxInfo=1/0/N:10,5,8,4,9,6,7,3,2,1/CRV:1.3,3.3,5.3,7.3/rA:22NNCCCCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s2s3;s7;s2;s8s9;s3;s4;s4;s5;s5;s6;s6;s1;s2;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000258385 EM64L-G09RevD.01 22-Feb-2018 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:10,5,8,4,9,6,7,3,2,1/CRV:1.3,3.3,5.3,7.3/rA:22NNCCCCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s2s3;s7;s2;s8s9;s3;s4;s4;s5;s5;s6;s6;s1;s2;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31722.inp" -scrdir="/scratch/" chk=000258385-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 000258385 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| 0.000179 0.000059 0.094877 0.036801 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.725497e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 520.9596113050 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:10,5,8,4,9,6,7,3,2,1/CRV:1.3,3.3,5.3,7.3/rA:22NNCCCCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s2s3;s7;s2;s8s9;s3;s4;s4;s5;s5;s6;s6;s1;s2;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.796113 0.000000 1.497775 2.555036 0.000000 2.475434 3.099470 1.590665 0.000000 2.418265 4.435115 2.495401 1.556645 0.000000 1.489592 4.448675 2.389650 2.430447 1.554510 0.000000 2.474349 1.403097 1.515968 2.585368 3.626954 3.290017 0.000000 2.984085 2.254929 2.652199 3.820632 4.562017 3.792831 1.400622 0.000000 4.743191 1.399890 3.739262 4.398904 5.605192 5.390717 2.296347 2.293794 0.000000 4.381197 2.256174 3.792388 4.749297 5.681384 5.082648 2.298441 1.442006 1.399969 0.000000 2.125524 2.938005 1.109918 2.225296 3.204744 3.249096 2.153905 3.267406 4.149882 4.312364 0.000000 3.191940 2.721429 2.225913 1.105019 2.195387 2.972435 2.579792 3.740452 3.900058 4.400369 2.993618 0.000000 3.262153 3.558331 2.250101 1.104877 2.219468 3.351778 3.304785 4.651596 4.941418 5.488374 2.380182 1.789250 0.000000 2.836733 5.223633 3.035478 2.207624 1.106807 2.191847 4.394375 5.379932 6.472844 6.567241 3.427117 3.063767 2.412927 0.000000 3.386850 4.949094 3.417445 2.225881 1.104781 2.231861 4.313218 5.185446 6.037900 6.171652 4.205323 2.403386 2.815336 1.789639 0.000000 2.141910 5.516873 3.346419 3.415495 2.240849 1.103587 4.295035 4.642356 6.415377 5.983851 4.054964 4.021603 4.215312 2.477801 2.761841 0.000000 2.124322 4.273302 2.801464 2.834884 2.196977 1.106316 3.200067 3.442500 5.001329 4.595465 3.834573 2.975594 3.897094 3.091446 2.476874 1.789189 0.000000 1.029612 4.545890 2.095039 3.012028 2.824166 2.091908 3.270075 3.802688 5.548382 5.204690 2.234218 3.920960 3.537513 2.841686 3.876550 2.345766 2.967504 0.000000 4.248411 1.018305 2.828811 2.965799 4.456195 4.806508 2.154949 3.236396 2.152199 3.237278 3.039667 2.539422 3.135015 5.155878 4.913655 5.893889 4.750602 4.907415 0.000000 2.780143 3.299828 3.007774 4.271747 4.689605 3.598696 2.200983 1.087688 3.351923 2.280810 3.625496 4.355906 5.170921 5.440768 5.352442 4.239894 3.255775 3.518090 4.244918 0.000000 5.789018 2.177875 4.694503 5.183940 6.465540 6.383829 3.323886 3.365429 1.088393 2.267770 5.029614 4.570081 5.607455 7.333855 6.814748 7.430831 5.968613 6.581761 2.556716 4.402459 0.000000 5.241805 3.308823 4.815417 5.795535 6.636077 5.908457 3.352287 2.268840 2.218297 1.089247 5.330069 5.417306 6.567186 7.542112 7.083915 6.730822 5.324656 6.051564 4.256090 2.767109 2.748158 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:10,5,8,4,9,6,7,3,2,1/CRV:1.3,3.3,5.3,7.3/rA:22NNCCCCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s2s3;s7;s2;s8s9;s3;s4;s4;s5;s5;s6;s6;s1;s2;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.1292473 0.8630105 0.7540816 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= 3458 LenP2D= 12464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.34D-03 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -420.761800547941 -420.803201036462 -0.041400488521 -420.935548026442 -0.132346989980 -420.946588360907 -0.011040334465 -420.957821520749 -0.011233159842 -420.958136924888 -0.000315404139 -420.958150239966 -0.000013315078 -420.958152716378 -0.000002476412 -420.958227425756 -0.000074709378 -420.958227558658 -0.000000132902 -420.958227552943 0.000000005714 -420.958227623233 -0.000000070290 -420.958227624520 -0.000000001288 -420.958227624608 -0.000000000087 -420.958227624620 -0.000000000012 -420.958227624621 -0.000000000001 -420.958227625 16 4.187894747666e+02 -2.020667001833e+03 6.599596881372e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31104980. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31104587. 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= 1.41D+02 7.71D+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= 2.89D+01 1.54D+00. 66 vectors produced by pass 2 Test12= 4.67D-15 1.45D-09 XBig12= 1.32D-01 5.64D-02. 66 vectors produced by pass 3 Test12= 4.67D-15 1.45D-09 XBig12= 3.21D-05 6.49D-04. 33 vectors produced by pass 4 Test12= 4.67D-15 1.45D-09 XBig12= 4.59D-09 8.49D-06. 3 vectors produced by pass 5 Test12= 4.67D-15 1.45D-09 XBig12= 3.06D-13 6.19D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 300 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.685 0.491 94.255 -7.332 2.084 67.070 178.322 2.285 177.611 -20.979 5.849 111.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT654.600S 2018-02-22T04:42:55.000+01:00 -14.02780 -13.97814 -9.93357 -9.91366 -9.90995 -9.90666 -9.89635 -9.89434 -9.87166 -9.86527 -0.87740 -0.83225 -0.68864 -0.68239 -0.67552 -0.61783 -0.54073 -0.52478 -0.51592 -0.49432 -0.45535 -0.44934 -0.41080 -0.37924 -0.37188 -0.36741 -0.34577 -0.34107 -0.32230 -0.32154 -0.30685 -0.30127 -0.29753 -0.28348 -0.19724 -0.17335 -0.16489 0.01046 0.04925 0.05475 0.06885 0.10270 0.10639 0.11341 0.11763 0.13455 0.14068 0.14790 0.15282 0.15586 0.17695 0.18086 0.19398 0.20136 0.20610 0.21752 0.23366 0.24748 0.25807 0.26700 0.27405 0.28211 0.30273 0.30518 0.32714 0.32926 0.34681 0.35614 0.36852 0.37476 0.38214 0.39721 0.39995 0.41171 0.42824 0.43690 0.45079 0.46447 0.47609 0.48916 0.49131 0.50156 0.52845 0.59296 0.62041 0.62536 0.64891 0.66132 0.69499 0.75350 0.80346 0.82076 0.84263 0.88233 0.90800 0.92945 0.93163 0.97226 0.98136 1.00376 1.03319 1.04480 1.09666 1.10712 1.15240 1.16150 1.19164 1.20106 1.24669 1.27155 1.38881 1.41522 1.46766 1.56467 22.39557 22.49351 22.52089 22.60587 22.61873 22.66642 22.68186 22.75680 31.50001 31.51095 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 -0.271035 -0.408243 -0.267554 -0.450765 -0.429518 -0.461006 0.369998 -0.407906 -0.254435 -0.276907 0.229593 0.223403 0.212791 0.209451 0.215394 0.229047 0.228992 0.259343 0.300349 0.269668 0.242844 0.236495 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 -0.011692 -0.107894 -0.037961 -0.014570 -0.004673 -0.002967 0.369998 -0.138238 -0.011591 -0.040413 0.00000 -8.14807465e-01 1.04228310e+00 2.14982069e-01 1.16685210e+02 4.91345408e-01 9.42552297e+01 -7.33245204e+00 2.08444018e+00 6.70702621e+01 -19.2563 -6.9131 -0.0006 -0.0006 0.0007 10.2995 37.5203 51.2037 149.3716 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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