Gaussian 09 GINC-KIMIK2035 CBGUSER 000292415 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.17939999999987 0 1 AuxInfo=1/0/N:12,13,20,18,19,10,11,8,9,16,14,7,15,6,17,4,3,5,1,2/E:(1,2)(6,7)(8,9)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:35O1O1NN2NC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;s3;;s6;s6;s7s8;s7s9;s3;s3;s4s7;s4;s15;s5s16;s15;s17;s18s19;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13355.inp" -scrdir="/scratch/" chk=000292415.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 000292415 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 5 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 15 15 16 16 17 18 18 19 19 20 5 5 6 12 13 14 15 17 8 9 10 11 14 10 21 11 22 23 24 25 26 27 28 29 30 31 16 18 17 32 19 20 33 20 34 35 1.2207 1.2208 1.4144 1.4872 1.4872 1.3007 1.4243 1.4838 1.4201 1.4176 1.4086 1.408 1.4682 1.3875 1.0875 1.3889 1.0876 1.0914 1.0949 1.1049 1.1028 1.1018 1.1027 1.1051 1.1018 1.1058 1.4053 1.414 1.4008 1.0939 1.3994 1.3933 1.0926 1.3999 1.0941 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 6 12 14 1 1 2 3 3 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 3 3 3 25 25 26 3 3 3 28 28 29 4 4 7 4 4 16 15 15 17 5 5 16 15 15 20 17 17 20 18 18 19 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 13 13 15 2 17 17 8 9 9 11 14 14 10 21 21 11 22 22 8 23 23 9 24 24 25 26 27 26 27 27 28 29 30 29 30 30 7 31 31 16 18 18 17 32 32 16 19 19 20 33 33 20 34 34 19 35 35 117.6478 117.6278 112.2254 122.1017 124.6124 117.6537 117.7335 120.5111 120.7372 118.4797 118.6748 119.3181 122.007 120.4046 120.2981 119.2922 120.4661 120.443 119.0867 121.0133 119.8117 119.1748 120.9575 119.2152 119.827 109.783 109.5704 113.4424 106.7802 108.5455 108.494 109.5972 109.7287 113.4628 106.7848 108.5212 108.5205 120.4142 124.7086 114.8735 122.6751 117.1575 119.9527 118.6835 121.2938 120.0149 118.8714 119.2448 121.8836 120.0676 119.2194 120.7119 118.7909 120.182 121.0268 120.6203 119.8801 119.4991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 12 12 13 13 6 6 6 13 13 13 6 6 6 12 12 12 15 15 14 14 1 1 2 2 3 3 9 9 3 3 8 8 11 11 14 14 10 10 14 14 10 10 11 11 6 6 21 21 6 6 22 22 4 4 18 18 4 4 16 16 15 15 32 32 5 5 16 16 15 15 33 33 17 17 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 14 14 15 15 17 17 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 10 10 10 10 11 11 11 11 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 8 9 8 9 25 26 27 25 26 27 28 29 30 28 29 30 7 31 16 18 16 19 16 19 10 21 10 21 11 22 11 22 8 23 8 23 9 24 9 24 4 31 4 31 7 23 7 23 7 24 7 24 17 32 17 32 20 33 20 33 5 19 5 19 20 34 20 34 19 35 19 35 18 35 18 35 24.1296 -161.9521 163.2555 -22.8261 -54.3978 -171.3655 67.2289 164.3811 47.4134 -73.9923 171.576 54.6187 -66.9501 -47.1944 -164.1518 74.2794 178.5988 -2.1398 -51.0192 134.3145 -177.4527 2.6825 2.7773 -177.0875 173.3843 -5.7864 -0.6692 -179.8398 -173.3592 5.8847 0.6803 179.9242 -0.2608 179.9165 179.6141 -0.2085 0.2715 -179.958 -179.5999 0.1706 177.5397 -1.7911 -2.5897 178.0795 0.4697 -179.7066 179.6486 -0.5277 -0.492 179.7388 -179.7461 0.4848 -174.6614 4.3249 -0.139 178.8472 175.2152 -4.4127 0.3965 -179.2314 179.9958 -0.1432 0.9962 -179.1428 -179.9723 -0.1724 0.1671 179.9671 -0.3748 179.8927 179.2475 -0.485 0.0953 179.8288 -179.7029 0.0306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 8996 LenP2D= 28800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.47D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00556 0.00582 0.00794 0.01086 0.01193 0.01604 0.01649 0.01707 0.01769 0.01862 0.01966 0.02009 0.02014 0.02041 0.02048 0.02053 0.02080 0.02087 0.02095 0.02104 0.02129 0.02140 0.02141 0.02304 0.02932 0.04041 0.06987 0.07007 0.07178 0.07296 0.09698 0.15142 0.15825 0.15974 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16006 0.16007 0.16033 0.16063 0.16113 0.16263 0.21103 0.21999 0.22047 0.22203 0.22990 0.23062 0.23804 0.24383 0.24954 0.24996 0.24998 0.25000 0.25010 0.25703 0.27535 0.31668 0.32960 0.33037 0.33199 0.33348 0.33377 0.33416 0.33503 0.34013 0.34215 0.34236 0.34336 0.34358 0.34425 0.34525 0.34660 0.34719 0.35293 0.35525 0.36056 0.39990 0.40584 0.41145 0.41397 0.41683 0.43473 0.43786 0.44410 0.45014 0.45689 0.45779 0.46550 0.47738 0.49193 0.67062 0.78816 0.95042 RFO step: Lambda=-6.31521076D-07. 1 2 3 0.00158340 0.00000204 0.00000000 0.00000201 0.00000136 0.00000136 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 D73 D74 D75 D76 2.44090 2.44179 2.63187 2.77865 2.77942 2.49079 2.66983 2.80954 2.71166 2.71838 2.69103 2.69554 2.75474 2.64881 2.06567 2.64195 2.06635 2.07451 2.06935 2.09435 2.08030 2.09473 2.08039 2.09421 2.09426 2.10181 2.69047 2.69586 2.66290 2.06696 2.66829 2.66299 2.06817 2.66891 2.06442 2.06898 2.09737 2.09909 2.08670 2.11780 2.15992 2.06140 2.06187 2.11584 2.11246 2.05489 2.05675 2.09720 2.12923 2.10459 2.10136 2.07724 2.11063 2.09688 2.07567 2.12257 2.08135 2.07926 2.11694 2.05995 2.10629 1.94899 1.90971 1.94904 1.88397 1.88612 1.88372 1.90901 1.94975 1.94941 1.88348 1.88344 1.88641 2.14473 2.12013 2.01811 2.15515 2.05628 2.07023 2.07653 2.12541 2.08068 2.06647 2.07169 2.14501 2.11222 2.05624 2.11473 2.05467 2.09137 2.13705 2.10734 2.08903 2.08677 0.00351 -3.13824 3.13693 -0.00482 -1.05788 3.14062 1.05622 2.09182 0.00714 -2.07726 -3.13727 1.06183 -1.05345 -0.00380 -2.08788 2.08002 3.05552 -0.10951 -0.63962 2.56203 3.13979 -0.00812 0.00231 3.13759 3.14035 -0.00061 -0.00108 3.14113 -3.14122 -0.00023 0.00022 3.14120 -0.00123 -3.14061 3.13820 -0.00118 0.00035 -3.14089 -3.13904 0.00291 3.12140 0.00199 -0.02245 3.14133 0.00162 3.14100 -3.14059 -0.00121 0.00014 3.14136 -3.14086 0.00037 -3.10113 0.00396 -0.02005 3.08504 3.11554 -0.02826 0.03101 -3.11279 3.13520 0.00020 0.02916 -3.10584 -3.12574 0.00165 0.00924 3.13663 -0.02191 3.13025 3.12197 -0.00906 0.00162 3.13266 -3.12537 0.00567 0.00018 0.00017 -0.00004 -0.00001 0.00005 -0.00003 -0.00019 -0.00021 0.00002 0.00010 -0.00003 0.00002 -0.00009 -0.00008 0.00001 -0.00009 -0.00002 0.00000 0.00002 0.00005 0.00000 -0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00007 -0.00003 -0.00001 -0.00001 0.00007 -0.00003 0.00000 -0.00007 0.00000 0.00000 -0.00007 0.00007 -0.00001 0.00003 -0.00009 0.00004 0.00005 -0.00005 0.00013 -0.00008 -0.00002 0.00002 0.00000 0.00005 -0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00004 0.00004 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00003 -0.00006 0.00001 0.00005 -0.00005 0.00008 -0.00003 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00004 0.00001 -0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00004 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00007 -0.00004 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00005 -0.00005 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00004 -0.00003 -0.00003 -0.00003 0.00005 -0.00005 -0.00037 0.00003 0.00005 0.00000 0.00002 -0.00006 -0.00005 0.00000 -0.00006 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00003 0.00000 -0.00002 0.00003 -0.00003 0.00000 0.00002 0.00003 0.00001 0.00011 -0.00002 0.00000 -0.00008 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00006 -0.00017 0.00008 0.00010 0.00006 0.00002 -0.00008 -0.00006 0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00004 -0.00001 -0.00003 0.00003 -0.00003 0.00000 -0.00020 0.00004 0.00028 -0.00015 -0.00003 0.00006 0.00003 -0.00019 0.00028 -0.00014 0.00007 -0.00005 -0.00011 0.00011 -0.00004 0.00029 -0.00019 -0.00009 0.00011 0.00006 -0.00017 0.00008 0.00005 -0.00013 0.00007 -0.00008 0.00001 0.00007 -0.00009 0.00002 -0.00003 -0.00001 0.00004 0.00042 0.00077 -0.00104 -0.00069 0.00129 0.00158 0.00130 0.00276 0.00305 0.00277 -0.00181 -0.00154 -0.00153 -0.00327 -0.00300 -0.00299 0.00101 -0.00087 0.00133 0.00124 -0.00029 -0.00031 -0.00035 -0.00036 -0.00038 -0.00073 -0.00072 -0.00107 0.00038 0.00067 0.00072 0.00101 0.00023 0.00037 -0.00003 0.00011 -0.00023 -0.00044 0.00004 -0.00017 -0.00081 0.00096 -0.00109 0.00068 0.00025 0.00011 0.00060 0.00046 -0.00026 -0.00004 -0.00054 -0.00032 -0.00012 -0.00021 -0.00004 -0.00012 0.00011 0.00009 0.00001 -0.00001 0.00001 0.00003 0.00009 0.00011 0.00002 0.00010 0.00001 0.00008 0.00003 0.00008 0.00005 0.00010 -0.00004 -0.00009 -0.00011 -0.00016 0.00031 0.00029 -0.00027 0.00000 0.00016 -0.00003 -0.00044 -0.00023 0.00004 0.00022 -0.00003 0.00007 -0.00021 -0.00009 0.00005 -0.00011 -0.00003 0.00000 0.00004 0.00014 -0.00003 -0.00008 -0.00005 0.00007 0.00002 0.00000 0.00024 -0.00010 -0.00004 -0.00004 0.00006 -0.00003 0.00000 -0.00004 -0.00003 0.00001 -0.00030 0.00016 0.00016 0.00001 -0.00021 0.00010 0.00010 -0.00022 0.00042 -0.00020 -0.00007 0.00011 -0.00004 0.00014 -0.00010 -0.00004 0.00006 0.00004 -0.00011 0.00002 0.00001 -0.00003 0.00005 -0.00003 -0.00002 -0.00003 0.00028 0.00007 0.00001 -0.00018 -0.00015 0.00020 0.00013 0.00009 -0.00027 0.00005 -0.00021 -0.00011 -0.00022 0.00031 -0.00048 0.00049 -0.00003 -0.00016 -0.00024 0.00040 -0.00007 -0.00013 0.00020 0.00009 0.00017 -0.00026 -0.00014 0.00008 0.00006 0.00004 -0.00009 0.00005 0.00009 -0.00173 0.00312 0.00130 0.00043 0.00026 0.00023 -0.00257 -0.00275 -0.00278 -0.00111 -0.00098 -0.00086 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2.44211 2.63156 2.77862 2.77954 2.49081 2.66934 2.80893 2.71173 2.71864 2.69100 2.69562 2.75447 2.64868 2.06572 2.64178 2.06632 2.07451 2.06939 2.09447 2.08028 2.09469 2.08034 2.09427 2.09430 2.10179 2.69071 2.69578 2.66289 2.06692 2.66846 2.66293 2.06817 2.66879 2.06439 2.06898 2.09707 2.09925 2.08685 2.11787 2.15954 2.06158 2.06206 2.11568 2.11289 2.05461 2.05662 2.09734 2.12922 2.10476 2.10125 2.07718 2.11073 2.09688 2.07557 2.12263 2.08135 2.07920 2.11702 2.05989 2.10627 1.94875 1.91004 1.94938 1.88383 1.88591 1.88362 1.90924 1.94968 1.94978 1.88307 1.88355 1.88615 2.14451 2.12002 2.01838 2.15496 2.05658 2.07011 2.07648 2.12523 2.08091 2.06648 2.07161 2.14508 2.11238 2.05633 2.11448 2.05460 2.09136 2.13713 2.10735 2.08893 2.08685 0.00403 -3.13920 3.13901 -0.00422 -1.05615 -3.14073 1.05775 2.09200 0.00743 -2.07727 -3.14018 1.05932 -1.05584 -0.00516 -2.08885 2.07918 3.05700 -0.11088 -0.64013 2.56185 3.13881 -0.00894 0.00164 3.13707 3.13939 -0.00182 -0.00062 3.14135 -3.14030 0.00105 -0.00029 3.14106 -0.00156 -3.14080 3.13754 -0.00170 0.00063 -3.14091 -3.13842 0.00323 3.12032 0.00359 -0.02388 -3.14060 0.00157 3.14082 -3.14039 -0.00114 0.00027 -3.14138 -3.14108 0.00045 -3.10087 0.00401 -0.02011 3.08477 3.11543 -0.02854 0.03121 -3.11275 3.13520 0.00005 0.02937 -3.10578 -3.12566 0.00168 0.00947 3.13682 -0.02204 3.13026 3.12201 -0.00888 0.00153 3.13243 -3.12542 0.00548 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000043 0.006839 0.001583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.811235e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 5 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 15 15 16 16 17 18 18 19 19 20 5 5 6 12 13 14 15 17 8 9 10 11 14 10 21 11 22 23 24 25 26 27 28 29 30 31 16 18 17 32 19 20 33 20 34 35 1.2917 1.2921 1.3927 1.4704 1.4708 1.3181 1.4128 1.4867 1.435 1.4385 1.424 1.4264 1.4577 1.4017 1.0931 1.3981 1.0935 1.0978 1.0951 1.1083 1.1008 1.1085 1.1009 1.1082 1.1082 1.1122 1.4237 1.4266 1.4091 1.0938 1.412 1.4092 1.0944 1.4123 1.0924 1.0949 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 6 12 14 1 1 2 3 3 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 3 3 3 25 25 26 3 3 3 28 28 29 4 4 7 4 4 16 15 15 17 5 5 16 15 15 20 17 17 20 18 18 19 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 13 13 15 2 17 17 8 9 9 11 14 14 10 21 21 11 22 22 8 23 23 9 24 24 25 26 27 26 27 27 28 29 30 29 30 30 7 31 31 16 18 18 17 32 32 16 19 19 20 33 33 20 34 34 19 35 35 120.1704 120.2691 119.5589 121.341 123.7541 118.1092 118.1362 121.2285 121.0351 117.7364 117.843 120.1609 121.996 120.5839 120.3989 119.0173 120.9302 120.1425 118.9272 121.6145 119.2524 119.133 121.292 118.0262 120.6818 111.6688 109.4186 111.6716 107.9438 108.0666 107.9291 109.378 111.7124 111.6932 107.9156 107.9129 108.0834 122.8839 121.4743 115.6293 123.4812 117.8162 118.6157 118.9763 121.7771 119.2141 118.4 118.6988 122.9001 121.0211 117.8137 121.1651 117.7241 119.8267 122.4439 120.7416 119.6924 119.5632 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 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 D73 D74 D75 12 12 13 13 6 6 6 13 13 13 6 6 6 12 12 12 15 15 14 14 1 1 2 2 3 3 9 9 3 3 8 8 11 11 14 14 10 10 14 14 10 10 11 11 6 6 21 21 6 6 22 22 4 4 18 18 4 4 16 16 15 15 32 32 5 5 16 16 15 15 33 33 17 17 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 14 14 15 15 17 17 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 10 10 10 10 11 11 11 11 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 8 9 8 9 25 26 27 25 26 27 28 29 30 28 29 30 7 31 16 18 16 19 16 19 10 21 10 21 11 22 11 22 8 23 8 23 9 24 9 24 4 31 4 31 7 23 7 23 7 24 7 24 17 32 17 32 20 33 20 33 5 19 5 19 20 34 20 34 19 35 19 35 18 35 18 0.2012 -179.808 179.733 -0.2762 -60.6122 -180.0559 60.517 119.8526 0.409 -119.0182 -179.7521 60.8386 -60.3582 -0.2175 -119.6268 119.1765 175.0687 -6.2747 -36.6477 146.7936 179.8968 -0.465 0.1324 179.7706 179.9289 -0.0352 -0.0621 179.9738 -179.9786 -0.0134 0.0125 179.9776 -0.0706 -179.9437 179.8054 -0.0677 0.02 -179.9597 -179.8536 0.1667 178.8433 0.114 -1.286 -180.0153 0.0931 179.9663 -179.9423 -0.069 0.0078 -180.0131 -179.9578 0.0214 -177.6816 0.2269 -1.1487 176.7598 178.5074 -1.6193 1.7768 -178.3499 179.6337 0.0117 1.6708 -177.9513 -179.0918 0.0945 0.5292 179.7155 -1.2554 179.35 178.8755 -0.519 0.093 179.4883 -179.0705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:12,13,20,18,19,10,11,8,9,16,14,7,15,6,17,4,3,5,1,2/E:(1,2)(6,7)(8,9)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:35O1O1NN2NC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;s3;;s6;s6;s7s8;s7s9;s3;s3;s4s7;s4;s15;s5s16;s15;s17;s18s19;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.161843 0.000000 12.140595 10.584372 0.000000 6.022094 5.087126 6.482451 0.000000 1.220718 1.220819 10.952624 4.965555 0.000000 10.731892 9.203480 1.414379 5.098315 9.546838 0.000000 7.969716 6.578896 4.242059 2.404370 6.805338 2.832021 0.000000 10.095609 8.472645 2.461003 4.835529 8.898090 1.420070 2.433778 0.000000 10.091147 8.732414 2.461626 4.262293 8.944961 1.417602 2.433819 2.438457 0.000000 8.753494 7.178125 3.725774 3.667660 7.564807 2.436401 1.408617 1.387476 2.798728 0.000000 8.747044 7.479862 3.727560 2.874330 7.618225 2.436255 1.407990 2.799488 1.388926 2.422804 0.000000 12.858379 11.155231 1.487195 7.492218 11.648916 2.482815 5.127696 2.876412 3.778349 4.260179 4.911755 0.000000 12.859904 11.363754 1.487172 7.131630 11.690676 2.482534 5.128498 3.781636 2.874373 4.913069 4.260378 2.469129 0.000000 6.560760 5.295707 5.709466 1.300702 5.419002 4.299955 1.468202 3.765180 3.787893 2.482977 2.515829 6.553751 6.567706 0.000000 4.730374 4.136353 7.891879 1.424255 3.769071 6.498822 3.736030 6.130269 5.685031 4.868120 4.296440 8.858400 8.553070 2.385223 0.000000 3.572032 2.732783 8.638133 2.482806 2.484199 7.226252 4.442545 6.693599 6.548806 5.374341 5.192725 9.455767 9.356095 3.038779 1.405260 0.000000 2.318000 2.319046 10.028619 3.739551 1.483791 8.616808 5.820982 8.074559 7.906613 6.738937 6.536700 10.852257 10.729518 4.393956 2.413880 1.400844 0.000000 4.952230 4.955972 8.727558 2.422039 4.267397 7.383326 4.743283 7.136997 6.451851 5.932995 5.092657 9.804421 9.308996 3.515124 1.413984 2.440958 2.783609 0.000000 2.738101 3.574505 10.705279 4.234777 2.487693 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3.957133 2.409261 8.191639 2.790232 2.673751 6.833101 4.100717 6.108874 6.363689 4.771240 5.096456 8.915716 9.097597 2.822162 2.205346 1.093788 2.164857 3.457819 3.452955 3.927916 6.764754 7.175414 4.491059 5.064848 8.952658 9.969763 8.642183 10.105753 9.223061 8.916299 2.406993 0.000000 6.093237 6.080684 8.620328 2.611924 5.370458 7.330842 4.844511 7.250497 6.256114 6.143555 4.947057 9.766707 9.028415 3.821951 2.165623 3.431835 3.883958 1.094428 3.449645 2.186287 8.220061 6.611932 6.443891 4.211271 9.758410 10.678559 9.979451 10.120188 8.644770 8.891634 4.381556 4.353799 0.000000 2.432307 3.976253 11.873740 5.369395 2.692984 10.488831 7.634282 9.965841 9.688294 8.606960 8.291530 12.784992 12.562471 6.201555 3.958473 3.455893 2.172928 3.455619 1.092442 2.200800 10.727695 10.270318 8.408554 7.801909 12.745833 13.814476 12.691846 13.642249 12.417306 12.357549 6.024798 4.333333 4.373021 0.000000 4.849805 5.775854 11.011771 4.601658 4.662350 9.679285 6.996091 9.429655 8.672699 8.188051 7.315873 12.091241 11.490884 5.723381 3.455879 3.930089 3.414471 2.170953 2.172374 1.094859 10.326679 9.073821 8.257932 6.622480 12.049282 13.048165 12.208895 12.585874 11.148632 11.318305 5.925969 5.022689 2.517953 2.538763 0.000000 1.0022598 0.1035042 0.0957424 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 8979 LenP2D= 28743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.36D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 216 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -893.619822575372 -893.699528590724 -0.079706015352 -887.577349897008 6.122178693716 -893.754938992520 -6.177589095512 -892.523689202847 1.231249789673 -893.992560112053 -1.468870909206 -894.012253499229 -0.019693387176 -894.021645521730 -0.009392022501 -894.024433649621 -0.002788127892 -894.025318591794 -0.000884942172 -894.025424327359 -0.000105735565 -894.025436173328 -0.000011845970 -894.025520356742 -0.000084183414 -894.025515952478 0.000004404264 -894.025521960632 -0.000006008155 -894.025522525485 -0.000000564853 -894.025522573888 -0.000000048403 -894.025522621947 -0.000000048059 -894.025522629526 -0.000000007579 -894.025522629979 -0.000000000452 -894.025522630031 -0.000000000053 -894.025522630053 -0.000000000022 -894.025522630 22 8.905992641125e+02 -4.787785767633e+03 1.650965817340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.19934246e+00 -8.08031508e-01 -2.85494966e-02 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.094698978 -0.013611814 0.002813216 0.046822342 0.083169852 -0.009745668 0.005502711 0.016659002 0.012146683 -0.017202410 -0.007410080 0.001330043 0.039634983 -0.058111063 0.005877350 0.017020159 -0.005327485 -0.006536684 -0.016465620 0.002651150 -0.005505284 0.006134339 0.003464029 -0.002679792 -0.000022536 -0.002779243 0.005200630 -0.003175934 0.003741616 -0.004172304 -0.003142592 -0.006254872 0.009960983 0.000158017 -0.010998096 -0.008786329 -0.000338185 -0.012050045 -0.007009328 0.017890402 0.004046430 0.000811477 0.019333249 -0.002803049 0.004500392 0.001052121 0.010410205 -0.002441938 0.005165995 -0.005503056 -0.000046512 0.004918227 -0.005619592 0.001615831 -0.015709943 0.000307685 -0.000261984 -0.005131348 -0.008268297 -0.000721289 0.000288666 0.001918549 -0.002198412 0.000074498 -0.001231400 0.002655400 -0.002412031 0.001768521 -0.002893485 -0.001703691 0.000622194 -0.001206558 0.002409193 0.000541793 0.001867244 -0.000294271 -0.001139431 0.001395346 -0.002293769 0.004656462 0.003169236 -0.000004982 0.000949128 -0.001594180 0.002528828 0.001777011 0.000131260 -0.002192606 0.004763954 0.002984805 -0.005233017 -0.000235575 -0.002161477 -0.000335559 0.000106338 0.000591748 0.001952859 0.000386729 0.000619876 0.000524281 0.001563312 0.000320297 -0.001053399 -0.002160861 -0.000030593 0.094698978 0.016034242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -894.046054174683 -894.046205324891 -0.000151150208 -894.046199610408 0.000005714483 -894.046205950836 -0.000006340429 -894.046190474874 0.000015475963 -894.046185067712 0.000005407162 -894.046190826933 -0.000005759221 -894.046190801210 0.000000025723 -894.046190998377 -0.000000197167 -894.046191002582 -0.000000004206 -894.046191002787 -0.000000000205 -894.046191002846 -0.000000000059 -894.046191002854 -0.000000000008 -894.046191003 13 8.897456939260e+02 -4.765846346363e+03 1.640633193999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791110 -18.791100 -14.201458 -14.044513 -13.998822 -9.967129 -9.962725 -9.954519 -9.948780 -9.946209 -9.946054 -9.925510 -9.924842 -9.924538 -9.921022 -9.917053 -9.912400 -9.910967 -9.910921 -9.910605 -1.099873 -0.944281 -0.886774 -0.860578 -0.800443 -0.778196 -0.729613 -0.707409 -0.693857 -0.682899 -0.671305 -0.637353 -0.628227 -0.585059 -0.559483 -0.550016 -0.527862 -0.508414 -0.491615 -0.485291 -0.458720 -0.456958 -0.450210 -0.445903 -0.432036 -0.431568 -0.429199 -0.412725 -0.409116 -0.398831 -0.386662 -0.382010 -0.381485 -0.372193 -0.357886 -0.355938 -0.344955 -0.342978 -0.336839 -0.325793 -0.307571 -0.303886 -0.270380 -0.259852 -0.249461 -0.247897 -0.236804 -0.234529 -0.229015 -0.202208 -0.177780 -0.128583 -0.090269 -0.044455 -0.042628 -0.027283 0.011539 0.054086 0.063834 0.068322 0.080365 0.088401 0.093142 0.105993 0.107184 0.117607 0.120141 0.125844 0.126375 0.131009 0.136976 0.145083 0.147673 0.148820 0.164787 0.168651 0.169624 0.178983 0.189026 0.200200 0.200720 0.207983 0.212157 0.222338 0.226328 0.232219 0.242923 0.264042 0.269220 0.271496 0.275657 0.293255 0.300563 0.304505 0.308311 0.310370 0.314612 0.322386 0.326069 0.330363 0.333545 0.336650 0.338493 0.343167 0.345151 0.359795 0.364684 0.369717 0.377677 0.379403 0.384543 0.388471 0.393710 0.399416 0.402907 0.403322 0.413584 0.415613 0.429376 0.438745 0.448747 0.457067 0.460016 0.477097 0.489748 0.494426 0.502925 0.505775 0.522765 0.540368 0.549308 0.561558 0.567094 0.580839 0.593582 0.605931 0.609654 0.625707 0.632628 0.646704 0.651824 0.656414 0.665900 0.675119 0.686079 0.700065 0.710902 0.735097 0.741926 0.747507 0.793379 0.817523 0.822941 0.835019 0.874544 0.898226 0.912325 0.914030 0.932035 0.939395 0.962712 0.966563 0.975566 0.986378 1.006107 1.037302 1.040064 1.048574 1.061879 1.077995 1.084874 1.085805 1.098609 1.113566 1.122188 1.154277 1.173789 1.233882 1.278015 1.285712 1.295534 1.305047 1.374232 1.392613 1.444271 1.457993 1.523888 1.538428 1.553516 1.746905 22.258971 22.331057 22.509650 22.528169 22.542427 22.550175 22.553641 22.568851 22.595530 22.629418 22.669867 22.679841 22.741685 22.757583 22.779918 31.352049 31.532048 31.565484 41.457073 41.561122 29.116015 29.117741 22.046896 22.047327 22.045494 15.954433 15.957250 15.955811 15.954535 15.957707 15.957782 15.954345 15.953269 15.955763 15.954538 15.954551 15.953740 15.953756 15.955005 15.954417 2.497597 2.821023 1.834855 1.877952 1.636224 1.552927 1.804592 1.645442 1.490280 1.698918 1.562411 1.860723 1.697203 1.657919 1.424562 1.572173 1.739618 1.741105 1.473085 1.420708 1.706655 1.424354 1.709685 1.658068 1.009332 1.596257 1.736876 1.626692 1.348702 1.240755 1.178732 1.500585 1.002000 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0.03963 -0.00206 0.05689 -0.01563 -0.06632 -0.00041 -0.04152 -0.00625 -0.04581 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13276 0.85883 0.99078 0.93025 0.87598 1.35953 1.05120 0.18660 0.44981 0.37527 1.13276 0.85883 0.99061 0.92960 1.24364 0.99971 1.04405 0.38472 0.25690 0.37212 1.15909 0.83121 0.80949 0.70324 0.95031 1.09535 1.04592 0.08465 0.26930 0.19989 1.15965 0.83041 0.87266 0.76215 0.94902 0.99154 1.00612 0.00608 0.23844 0.28072 1.15968 0.83045 0.89543 0.65063 0.95865 0.98663 0.95900 0.08517 0.14705 0.30865 1.17444 0.81408 0.76877 0.32239 0.83136 0.84922 0.87890 -0.07886 0.04525 -0.01710 1.17431 0.81398 0.75188 0.42131 0.90065 0.85378 0.87170 -0.12315 -0.01281 -0.11630 1.17430 0.81409 0.74431 0.54206 0.92016 0.85315 0.86520 0.05416 0.21938 0.17231 1.17432 0.81408 0.74600 0.53820 0.92196 0.84341 0.86951 0.03385 0.20217 0.19156 1.17441 0.81397 0.75219 0.57510 0.92584 0.82091 0.85591 0.10916 0.18555 0.17971 1.17440 0.81394 0.75317 0.58593 0.92703 0.82221 0.85324 0.10004 0.19879 0.17299 1.17425 0.81439 0.73376 0.70759 0.90015 0.89184 0.89488 0.19282 0.16750 0.16789 1.17425 0.81439 0.73374 0.70772 0.91008 0.91202 0.86474 0.20025 0.18155 0.14715 1.17447 0.81397 0.77130 0.54385 0.92607 0.79114 0.84946 0.04871 0.21501 0.25251 1.17441 0.81404 0.76825 0.36883 0.85947 0.92710 0.78719 -0.06288 -0.13159 0.19967 1.17433 0.81400 0.75037 0.57330 0.90780 0.95209 0.76847 0.11223 0.20085 0.23312 1.17441 0.81392 0.76804 0.37138 0.90569 0.82251 0.84070 -0.17788 -0.12451 0.21741 1.17442 0.81401 0.75757 0.56826 0.92617 0.92537 0.74803 0.06584 0.17539 0.22347 1.17437 0.81407 0.75369 0.57018 0.96348 0.89440 0.75922 0.16170 0.08034 0.21534 1.17441 0.81415 0.75628 0.52235 0.91903 0.93035 0.75918 -0.03854 0.09108 0.23844 0.51756 0.24193 0.51754 0.24248 0.51523 0.25844 0.51141 0.21827 0.51041 0.25017 0.51307 0.26631 0.51028 0.24984 0.51307 0.26663 0.51044 0.24955 0.51039 0.24907 0.51394 0.26697 0.50588 0.19673 0.51194 0.22869 0.50705 0.20803 0.51442 0.24902 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.211016 -0.212955 -0.148435 -0.096804 0.018657 0.411555 0.464657 -0.359135 -0.335041 -0.392748 -0.401754 -0.645077 -0.645895 -0.386501 0.295512 -0.486557 0.388340 -0.378520 -0.386788 -0.166727 0.240506 0.239980 0.226328 0.270326 0.239416 0.220617 0.239879 0.220294 0.240011 0.240548 0.219093 0.297394 0.259370 0.284916 0.236556 0.00000 3.80590935e+00 -1.00954303e+00 9.66944411e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.6737 -2.5660 0.2458 10.0112 -95.7109 -118.7362 -115.1375 24.0245 -2.2864 -4.1924 14.1506 -8.8746 -5.2760 24.0245 -2.2864 -4.1924 443.8592 -31.0204 25.1739 5.8959 -88.7534 54.9866 1.2451 8.4836 18.1824 -28.0773 -11202.5601 -1114.7520 -438.5893 685.3299 -204.8646 44.0191 170.2191 -121.5680 167.6069 -2320.9639 -2101.9044 -260.6823 7.1452 -100.4150 -54.8693 0 -894.046191 4.011E-9 8.561E-5 10.5206321,-6.5980673,-3.9225648,17.8616456,-1.6998696,-3.1169699 C01 [X(C15H15N3O2)] 3.8059094 -1.009543 0.0966944 @ -0.000183893 0.000030963 -0.000041714 0.000034961 0.000165496 -0.000046696 -0.000076274 0.000035556 -0.000035721 -0.000153707 0.000033886 -0.000056128 0.000253323 -0.000378323 0.000135087 0.000196909 0.000094448 0.000044585 -0.000105619 -0.000059976 -0.000074779 -0.000127072 -0.000059363 -0.000022125 -0.000196747 -0.000072343 -0.000004962 0.000078521 -0.000020131 0.000019125 0.000125531 -0.000007765 0.000001951 -0.000030986 0.000017375 0.000095391 0.000032229 0.000075227 -0.000008833 0.000043990 0.000199246 0.000124037 0.000252900 -0.000190374 0.000021791 -0.000073357 0.000100943 -0.000033149 -0.000052589 0.000207327 -0.000037283 -0.000033328 0.000092541 -0.000003414 -0.000012703 -0.000118058 0.000019765 -0.000013348 0.000038174 -0.000011402 0.000008823 0.000017510 0.000000292 -0.000019581 0.000021136 0.000000765 0.000005980 -0.000004526 -0.000008695 -0.000008233 -0.000004820 0.000013901 -0.000013192 -0.000012076 -0.000044588 0.000005507 0.000017032 -0.000024795 0.000025525 -0.000016071 -0.000024586 0.000001778 -0.000047435 -0.000010240 0.000015413 -0.000022962 0.000014945 0.000002704 -0.000020327 0.000017582 -0.000005053 -0.000071449 -0.000033241 0.000025419 -0.000020729 0.000007053 -0.000021246 -0.000018414 -0.000001527 0.000005390 0.000001619 -0.000004652 0.000012025 -0.000003335 0.000012260 254.17939999999987 AuxInfo=1/0/N:12,13,20,18,19,10,11,8,9,16,14,7,15,6,17,4,3,5,1,2/E:(1,2)(6,7)(8,9)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:35O1O1NN2NC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;s3;;s6;s6;s7s8;s7s9;s3;s3;s4s7;s4;s15;s5s16;s15;s17;s18s19;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000292415 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17939999999987 0 1 AuxInfo=1/0/N:12,13,20,18,19,10,11,8,9,16,14,7,15,6,17,4,3,5,1,2/E:(1,2)(6,7)(8,9)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:35O1O1NN2NC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;s3;;s6;s6;s7s8;s7s9;s3;s3;s4s7;s4;s15;s5s16;s15;s17;s18s19;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14088.inp" -scrdir="/scratch/" chk=000292415-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 000292415 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000368 0.000089 0.038856 0.010066 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.148463e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1341.4212495315 230 540 230 71 71 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:12,13,20,18,19,10,11,8,9,16,14,7,15,6,17,4,3,5,1,2/E:(1,2)(6,7)(8,9)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:35O1O1NN2NC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;s3;;s6;s6;s7s8;s7s9;s3;s3;s4s7;s4;s15;s5s16;s15;s17;s18s19;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278757 0.000000 12.135829 10.407974 0.000000 6.113552 5.125094 6.550507 0.000000 1.291669 1.292138 10.861777 4.985659 0.000000 10.765965 9.084015 1.392724 5.182193 9.497137 0.000000 7.961229 6.443331 4.271081 2.439006 6.714968 2.878363 0.000000 10.020471 8.229895 2.463941 4.902945 8.744490 1.434951 2.466836 0.000000 10.205112 8.717624 2.464705 4.328072 8.972015 1.438503 2.461875 2.459620 0.000000 8.650453 6.912581 3.739865 3.716416 7.382480 2.463855 1.424033 1.401693 2.818401 0.000000 8.866725 7.486944 3.740450 2.931097 7.653409 2.468050 1.426417 2.825818 1.398061 2.441298 0.000000 12.852997 10.997367 1.470397 7.574887 11.568876 2.481964 5.171219 2.876002 3.811178 4.277687 4.949854 0.000000 13.001896 11.378577 1.470806 7.203684 11.747135 2.483548 5.168518 3.810483 2.875993 4.947075 4.273993 2.541476 0.000000 6.561403 5.193377 5.728677 1.318071 5.340075 4.335957 1.457744 3.792302 3.803300 2.497770 2.522540 6.589313 6.595657 0.000000 4.824597 4.191515 7.935540 1.412811 3.793814 6.557255 3.740127 6.160836 5.737428 4.876945 4.340600 8.909918 8.612679 2.381283 0.000000 3.647909 2.768112 8.606995 2.498472 2.487769 7.223776 4.384200 6.620424 6.585964 5.268403 5.231067 9.441403 9.416166 2.974668 1.423734 0.000000 2.385037 2.385764 10.013687 3.760177 1.486743 8.629057 5.779691 8.010654 7.963168 6.644848 6.593230 10.843016 10.806541 4.351572 2.440605 1.409146 0.000000 5.018116 5.014879 8.879773 2.431503 4.276445 7.534005 4.833495 7.279786 6.568100 6.055042 5.190860 9.944028 9.418057 3.588365 1.426589 2.451056 2.789810 0.000000 2.775160 3.653846 10.788014 4.277136 2.494058 9.404357 6.555319 8.907708 8.597637 7.560359 7.200559 11.714423 11.472386 5.130443 2.866462 2.478097 1.412000 2.452584 0.000000 4.186129 4.802625 10.252416 3.734259 3.777428 8.894129 6.132741 8.562576 7.957839 7.283059 6.572680 11.282571 10.815387 4.798446 2.468410 2.835264 2.417410 1.409191 1.412324 0.000000 10.617467 8.729259 2.721473 5.845829 9.345041 2.200317 3.446253 1.093106 3.460277 2.155477 3.918744 2.528595 4.186701 4.652702 7.032109 7.365461 8.727671 8.195381 9.693804 9.434145 0.000000 10.931280 9.539797 2.716947 4.976942 9.726490 2.201065 3.442704 3.458396 1.093467 3.911734 2.151542 4.181941 2.522474 4.672544 6.367280 7.315113 8.655028 7.048835 9.187004 8.443990 4.379434 0.000000 8.230167 6.411574 4.621484 4.025943 6.978143 3.453039 2.181928 2.160583 3.916182 1.097783 3.438563 4.904429 5.922345 2.709837 4.954223 5.097882 6.401048 6.201943 7.413309 7.305122 2.466375 5.009511 0.000000 8.607706 7.450168 4.632945 2.603945 7.457129 3.464571 2.168340 3.920702 2.171661 3.427206 1.095054 5.932487 4.917451 2.726723 3.943646 5.005400 6.282214 4.578372 6.723118 5.965394 5.013493 2.485788 4.334868 0.000000 12.830763 11.010188 2.143316 7.623167 11.561977 2.819155 5.216081 2.866258 4.180338 4.196532 5.176926 1.108283 3.285806 6.571944 8.921644 9.453766 10.833377 9.933504 11.685415 11.252678 2.324639 4.674670 4.685117 6.195439 0.000000 13.916247 12.060728 2.109562 8.555363 12.630872 3.385388 6.185806 3.960467 4.574244 5.360762 5.824500 1.100848 2.573305 7.622535 9.913063 10.483169 11.888764 10.908956 12.738157 12.265734 3.616513 4.727950 6.005268 6.741225 1.786593 0.000000 12.558200 10.592532 2.143506 7.626114 11.268663 2.818658 5.215460 2.867744 4.178265 4.197734 5.175059 1.108486 3.280898 6.570446 8.902443 9.277471 10.667400 10.042612 11.641647 11.335605 2.328547 4.672000 4.686911 6.193047 1.794161 1.786591 0.000000 14.030995 12.352455 2.109439 8.282412 12.767267 3.386104 6.183741 4.573345 3.960473 5.822908 5.357492 2.572722 1.100894 7.626970 9.690422 10.463707 11.860505 10.510917 12.552145 11.908162 4.732960 3.610496 6.729727 6.018328 3.347913 2.128089 3.341962 0.000000 13.054555 11.573063 2.144154 7.073605 11.828648 2.823270 5.215158 4.181532 2.868984 5.175106 4.194683 3.284811 1.108210 6.584548 8.481746 9.419858 10.782742 9.146241 11.327669 10.554852 4.680384 2.321617 6.188774 4.701606 3.763579 3.345520 4.164267 1.786251 0.000000 12.781028 11.170031 2.143936 7.073266 11.536311 2.819782 5.209937 4.176564 2.866007 5.169802 4.190592 3.281879 1.108232 6.578174 8.457638 9.237911 10.610957 9.261686 11.278281 10.639971 4.675480 2.321748 6.182830 4.698257 4.165175 3.344957 3.753351 1.786238 1.794087 0.000000 6.081624 4.572537 6.279009 2.122548 4.850750 4.910014 2.182818 4.064139 4.644227 2.664128 3.486592 6.939076 7.305330 1.112231 2.648834 2.769702 4.071033 3.935931 5.016284 4.938143 4.725093 5.600256 2.401895 3.821529 6.817042 8.016190 6.816405 8.284039 7.364988 7.358291 0.000000 3.957133 2.409262 8.191638 2.790232 2.673751 6.833101 4.100717 6.108874 6.363688 4.771240 5.096456 8.915716 9.097597 2.822162 2.205345 1.093788 2.164857 3.457818 3.452956 3.927916 6.764753 7.175413 4.491059 5.064848 8.952658 9.969763 8.642183 10.105753 9.223061 8.916299 2.406993 0.000000 6.093238 6.080685 8.620328 2.611924 5.370458 7.330842 4.844511 7.250497 6.256114 6.143555 4.947057 9.766707 9.028415 3.821951 2.165624 3.431835 3.883958 1.094428 3.449645 2.186287 8.220061 6.611932 6.443891 4.211272 9.758410 10.678559 9.979452 10.120188 8.644770 8.891634 4.381556 4.353799 0.000000 2.432307 3.976253 11.873739 5.369395 2.692984 10.488831 7.634281 9.965841 9.688294 8.606959 8.291530 12.784991 12.562470 6.201555 3.958473 3.455893 2.172927 3.455618 1.092442 2.200800 10.727695 10.270318 8.408554 7.801909 12.745833 13.814476 12.691846 13.642249 12.417305 12.357549 6.024798 4.333333 4.373021 0.000000 4.849805 5.775854 11.011771 4.601658 4.662349 9.679286 6.996091 9.429655 8.672699 8.188051 7.315873 12.091241 11.490884 5.723382 3.455879 3.930088 3.414471 2.170953 2.172373 1.094858 10.326679 9.073821 8.257932 6.622480 12.049283 13.048165 12.208896 12.585875 11.148633 11.318306 5.925969 5.022689 2.517954 2.538762 0.000000 C15H15N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:12,13,20,18,19,10,11,8,9,16,14,7,15,6,17,4,3,5,1,2/E:(1,2)(6,7)(8,9)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:35O1O1NN2NC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;s3;;s6;s6;s7s8;s7s9;s3;s3;s4s7;s4;s15;s5s16;s15;s17;s18s19;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0022597 0.1035042 0.0957424 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= 11325 NPrTT= 58435 LenC2= 8979 LenP2D= 28743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.36D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 216 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -893.626504377476 -893.716119526891 -0.089615149415 -887.827873252344 5.888246274547 -893.745087820418 -5.917214568074 -892.847423683260 0.897664137158 -894.008054004149 -1.160630320889 -894.023504596166 -0.015450592017 -894.043064755125 -0.019560158959 -894.044703342454 -0.001638587330 -894.045962903971 -0.001259561517 -894.046116480742 -0.000153576771 -894.046132792566 -0.000016311824 -894.046178179077 -0.000045386510 -894.046176663263 0.000001515814 -894.046178517741 -0.000001854478 -894.046178530668 -0.000000012927 -894.046178641047 -0.000000110379 -894.046178674983 -0.000000033936 -894.046178677648 -0.000000002665 -894.046178677739 -0.000000000091 -894.046178677748 -0.000000000009 -894.046178677778 -0.000000000030 -894.046178678 22 8.897457308365e+02 -4.765846053640e+03 1.640632894594e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036475. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 1.90D+03 3.75D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 9.43D+02 1.06D+01. 105 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 2.12D+00 1.25D-01. 105 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 1.30D-03 4.37D-03. 82 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 2.02D-07 4.36D-05. 14 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.87D-11 8.39D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 4.67D-15 7.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 519 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 474.290 21.662 193.296 -9.153 4.431 97.572 918.611 87.258 438.919 -27.731 7.275 162.915 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2333.300S 2018-04-10T02:15:02.000+02:00 -18.79111 -18.79110 -14.20146 -14.04453 -13.99883 -9.96714 -9.96273 -9.95452 -9.94879 -9.94621 -9.94605 -9.92551 -9.92485 -9.92454 -9.92102 -9.91705 -9.91240 -9.91096 -9.91091 -9.91060 -1.09987 -0.94428 -0.88678 -0.86058 -0.80044 -0.77819 -0.72962 -0.70741 -0.69386 -0.68290 -0.67130 -0.63735 -0.62823 -0.58506 -0.55948 -0.55002 -0.52786 -0.50841 -0.49161 -0.48529 -0.45872 -0.45696 -0.45021 -0.44590 -0.43204 -0.43157 -0.42920 -0.41273 -0.40912 -0.39883 -0.38667 -0.38201 -0.38148 -0.37219 -0.35789 -0.35594 -0.34496 -0.34298 -0.33684 -0.32580 -0.30757 -0.30389 -0.27038 -0.25986 -0.24946 -0.24790 -0.23681 -0.23453 -0.22902 -0.20221 -0.17779 -0.12858 -0.09028 -0.04446 -0.04263 -0.02729 0.01153 0.05408 0.06383 0.06832 0.08037 0.08839 0.09314 0.10598 0.10718 0.11760 0.12013 0.12585 0.12623 0.13100 0.13697 0.14508 0.14767 0.14882 0.16478 0.16865 0.16963 0.17900 0.18904 0.20020 0.20070 0.20797 0.21216 0.22232 0.22633 0.23221 0.24292 0.26403 0.26921 0.27149 0.27565 0.29324 0.30055 0.30447 0.30831 0.31044 0.31461 0.32235 0.32607 0.33035 0.33356 0.33667 0.33849 0.34317 0.34516 0.35977 0.36466 0.36971 0.37766 0.37942 0.38455 0.38851 0.39370 0.39940 0.40289 0.40332 0.41356 0.41564 0.42937 0.43872 0.44874 0.45705 0.46001 0.47708 0.48973 0.49442 0.50290 0.50577 0.52275 0.54037 0.54929 0.56154 0.56709 0.58084 0.59357 0.60593 0.60965 0.62570 0.63260 0.64671 0.65187 0.65641 0.66591 0.67516 0.68607 0.70004 0.71088 0.73511 0.74193 0.74749 0.79338 0.81752 0.82294 0.83501 0.87455 0.89822 0.91231 0.91402 0.93203 0.93940 0.96270 0.96656 0.97556 0.98638 1.00611 1.03736 1.04002 1.04858 1.06183 1.07799 1.08489 1.08581 1.09859 1.11357 1.12219 1.15427 1.17373 1.23387 1.27800 1.28568 1.29554 1.30503 1.37422 1.39259 1.44427 1.45797 1.52386 1.53840 1.55351 1.74691 22.25897 22.33106 22.50965 22.52816 22.54242 22.55017 22.55364 22.56885 22.59553 22.62942 22.66987 22.67984 22.74169 22.75758 22.77992 31.35205 31.53203 31.56547 41.45707 41.56112 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.211016 -0.212949 -0.148317 -0.096780 0.018688 0.411298 0.464656 -0.359030 -0.334904 -0.392712 -0.401835 -0.645185 -0.645866 -0.386528 0.295572 -0.486628 0.388238 -0.378559 -0.386681 -0.166698 0.240476 0.239989 0.226324 0.270353 0.239412 0.220668 0.239868 0.220303 0.239980 0.240520 0.219094 0.297431 0.259383 0.284888 0.236548 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C C C C C C C C C C -0.211016 -0.212949 -0.148317 -0.096780 0.018688 0.411298 0.464656 -0.118554 -0.094915 -0.166388 -0.131482 0.054763 0.054937 -0.167434 0.295572 -0.189197 0.388238 -0.119176 -0.101794 0.069851 0.00000 -3.79510806e+00 9.67281599e-01 -4.14999113e-01 4.74290081e+02 2.16622348e+01 1.93295950e+02 -9.15250541e+00 4.43141915e+00 9.75722963e+01 -4.6992 -4.1303 -0.0009 -0.0003 0.0003 2.3547 26.1614 32.1049 39.7933 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1497 32.0747 39.7840 58.1792 75.1932 87.2774 118.1613 123.9896 161.5036 167.6973 195.0875 208.2050 231.9803 253.7096 260.7981 319.4539 372.1257 378.7200 396.4906 428.8259 431.3803 447.4643 476.8170 509.5850 521.4602 541.5235 551.1242 605.5279 631.4336 659.9691 681.5160 704.8728 722.6297 742.3263 764.8683 808.7494 812.3043 830.9445 847.1159 903.2637 913.0627 934.6606 939.6216 946.4332 978.6353 984.0230 991.6657 992.7921 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