Gaussian 09 GINC-KIMIK2068 CBGUSER 000258762 EM64L-G09RevD.01 21-Feb-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 204.1405999999999 0 1 AuxInfo=1/0/N:15,16,12,11,13,8,9,14,6,10,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:28OO1NN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s5;s3s5;s6;s7;s1s8s9;s6;s11;s4s12;s2s3;s14;s1;s8;s9;s11;s3;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5977.inp" -scrdir="/scratch/" chk=000258762.chk nprocshared=4 mem=3GB #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 000258762 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 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 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 1 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 11 11 12 12 13 14 15 15 15 16 16 16 10 16 14 7 14 20 5 13 6 7 8 11 9 10 17 10 18 12 19 13 21 22 15 23 24 25 26 27 28 1.372 1.4507 1.2142 1.4191 1.4172 1.0325 1.39 1.3263 1.4252 1.455 1.4133 1.4385 1.3826 1.389 1.0859 1.4193 1.0952 1.3678 1.09 1.4373 1.0877 1.0959 1.5021 1.0989 1.1034 1.0989 1.0974 1.0943 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 14 5 4 4 6 5 5 8 3 3 5 6 6 10 7 7 10 1 1 8 6 6 12 11 11 13 4 4 12 2 2 3 14 14 14 23 23 24 1 1 1 26 26 27 1 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 14 20 20 13 6 7 7 8 11 11 5 9 9 10 17 17 10 18 18 8 9 9 12 19 19 13 21 21 12 22 22 3 15 15 23 24 25 24 25 25 26 27 28 27 28 28 118.3254 126.1565 115.2441 118.5994 118.6164 122.0778 118.8888 119.0334 120.4743 117.3228 122.2029 117.4886 122.8132 119.6982 118.6992 120.9196 120.3812 119.5273 120.1653 120.3075 113.5231 123.9093 122.5676 119.9121 118.4664 121.6215 119.0225 121.9041 119.0735 123.0485 117.253 119.6986 122.6309 123.9449 113.4242 112.5576 109.833 112.5569 106.883 107.8138 106.8827 101.6397 110.3088 110.3095 111.1886 111.1885 111.7736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 10 10 10 14 14 20 20 7 7 20 20 13 13 5 5 4 4 7 7 4 4 6 6 5 5 11 11 5 5 8 8 3 3 5 5 6 6 17 17 7 7 18 18 6 6 19 19 11 11 21 21 2 2 2 3 3 3 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 10 10 16 16 16 7 7 7 7 14 14 14 14 5 5 13 13 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 8 9 26 27 28 5 9 5 9 2 15 2 15 6 7 12 22 8 11 8 11 3 9 3 9 10 17 10 17 12 19 12 19 10 18 10 18 1 9 1 9 1 8 1 8 13 21 13 21 4 22 4 22 23 24 25 23 24 25 179.9962 -0.0043 -179.9955 61.9881 -61.9789 -179.9956 0.0047 0.0025 -179.9972 -0.0024 179.998 179.9995 0.0 -0.0002 180.0 0.0002 179.9999 179.9999 0.0001 -0.0002 180.0 0.0 179.9997 -179.9999 -0.0002 0.0003 -179.9998 -179.9998 0.0001 0.0 -180.0 -179.9999 0.0002 -179.9999 0.0001 0.0004 -179.9996 179.9994 -0.0001 -0.0005 180.0 -179.9997 -0.0003 0.0003 179.9997 0.0001 179.9999 180.0 -0.0001 -0.0001 -179.9998 -180.0 0.0003 118.9598 0.0045 -118.95 -61.0407 -179.996 61.0496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6623 LenP2D= 22205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.74D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00738 0.01022 0.01030 0.01439 0.01452 0.01464 0.01571 0.01667 0.01744 0.01774 0.01863 0.01873 0.01953 0.01984 0.02029 0.02054 0.02062 0.02089 0.02140 0.02150 0.02302 0.07231 0.07466 0.09936 0.10613 0.11998 0.15705 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16095 0.16719 0.20656 0.22175 0.22865 0.23204 0.23657 0.24298 0.24836 0.24966 0.25000 0.26061 0.28620 0.31786 0.32563 0.33367 0.33801 0.33861 0.33973 0.34133 0.34320 0.34341 0.34537 0.34849 0.35113 0.35308 0.36512 0.38218 0.38232 0.39202 0.40104 0.40200 0.41642 0.42436 0.43031 0.44498 0.46335 0.47839 0.50816 0.52105 0.52405 0.57769 0.85932 RFO step: Lambda=-1.28595636D-06. 1 2 0.00114628 0.00000082 0.00000050 0.00000011 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.64530 2.77552 2.39861 2.65974 2.63062 1.95240 2.61650 2.54483 2.72908 2.73111 2.68941 2.71452 2.64998 2.65207 2.06752 2.70529 2.06153 2.63907 2.07093 2.70573 2.06790 2.07082 2.88624 2.08918 2.07718 2.08918 2.07819 2.09037 2.09037 2.06306 2.24269 1.94327 2.09722 2.06124 2.15343 2.04773 2.08202 2.09094 2.03225 2.15999 2.00111 2.18262 2.09945 2.08500 2.11409 2.08409 2.08180 2.06479 2.13659 2.01759 2.13844 2.12715 2.09186 2.08185 2.10947 2.08319 2.11551 2.08449 2.14440 2.03587 2.10291 2.15183 2.14292 1.98844 1.93787 1.89865 1.93787 1.90275 1.88341 1.90275 1.82970 1.94312 1.94312 1.91724 1.91724 1.91199 3.14152 -0.00007 -3.14154 1.06958 -1.06948 3.14159 -0.00002 -0.00001 3.14158 -0.00001 -3.14158 3.14158 0.00001 0.00000 3.14159 0.00000 -3.14159 3.14158 0.00000 -0.00001 -3.14159 0.00000 -3.14158 3.14159 0.00001 0.00000 -3.14159 3.14158 0.00000 0.00000 3.14159 -3.14158 0.00001 -3.14158 0.00000 0.00000 3.14158 -3.14158 0.00001 0.00001 -3.14159 3.14158 -0.00001 -0.00001 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 2.09401 0.00011 -2.09379 -1.04760 -3.14151 1.04778 -0.00028 -0.00009 -0.00016 0.00026 0.00015 -0.00006 -0.00011 -0.00004 0.00012 -0.00004 0.00005 0.00004 -0.00004 0.00008 0.00003 0.00001 0.00004 0.00003 0.00003 0.00017 0.00003 -0.00001 -0.00008 0.00003 0.00007 0.00003 -0.00001 0.00003 0.00003 -0.00040 0.00007 -0.00006 -0.00001 -0.00001 0.00006 -0.00005 -0.00001 0.00001 -0.00002 0.00001 -0.00018 0.00013 0.00005 -0.00008 0.00005 0.00003 -0.00003 0.00007 -0.00004 0.00017 -0.00024 0.00007 -0.00003 0.00002 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00004 0.00004 0.00008 -0.00008 0.00000 0.00016 -0.00004 0.00015 -0.00008 -0.00013 -0.00008 -0.00006 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00007 -0.00012 0.00002 -0.00006 0.00004 -0.00001 -0.00004 -0.00003 0.00003 -0.00011 -0.00007 -0.00003 0.00004 -0.00004 0.00005 0.00008 -0.00003 0.00000 0.00002 0.00003 0.00001 0.00000 0.00008 0.00001 0.00003 0.00001 0.00000 0.00006 0.00006 -0.00031 0.00020 0.00001 -0.00020 -0.00011 0.00006 -0.00017 0.00011 0.00005 0.00002 -0.00007 -0.00001 0.00016 -0.00015 -0.00011 0.00003 0.00008 0.00005 0.00000 -0.00005 -0.00005 0.00000 0.00005 -0.00006 -0.00001 0.00007 0.00000 0.00003 -0.00003 0.00009 -0.00001 -0.00008 0.00002 0.00009 -0.00011 -0.00019 0.00015 -0.00019 0.00008 0.00006 0.00008 -0.00027 0.00000 0.00000 0.00010 0.00010 0.00006 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 -0.00009 0.00008 0.00000 -0.00008 -0.00041 -0.00008 -0.00018 0.00072 0.00014 -0.00007 -0.00018 -0.00001 0.00020 0.00011 0.00021 0.00011 -0.00023 0.00014 -0.00003 -0.00017 0.00018 0.00001 0.00002 0.00027 0.00005 -0.00003 -0.00044 0.00005 0.00012 0.00005 -0.00004 -0.00005 -0.00005 -0.00096 -0.00015 -0.00030 0.00045 0.00012 0.00007 0.00016 -0.00023 -0.00006 -0.00011 0.00017 -0.00058 0.00016 0.00042 -0.00008 0.00016 -0.00008 -0.00028 0.00033 -0.00005 0.00060 -0.00083 0.00023 0.00002 0.00014 -0.00016 0.00005 -0.00029 0.00025 -0.00015 -0.00025 0.00039 0.00020 -0.00053 0.00033 0.00124 -0.00061 0.00124 -0.00065 -0.00063 -0.00065 -0.00002 0.00000 0.00000 -0.00009 -0.00009 0.00018 0.00000 0.00000 0.00000 0.00011 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00044 -0.00002 0.00041 -0.00039 0.00004 0.00047 -0.00047 -0.00020 -0.00017 0.00066 0.00018 -0.00008 -0.00023 -0.00004 0.00023 0.00000 0.00014 0.00008 -0.00019 0.00011 0.00002 -0.00009 0.00014 0.00001 0.00004 0.00029 0.00006 -0.00003 -0.00036 0.00006 0.00015 0.00006 -0.00004 0.00001 0.00001 -0.00127 0.00005 -0.00029 0.00024 0.00001 0.00013 -0.00001 -0.00012 -0.00001 -0.00009 0.00009 -0.00059 0.00032 0.00027 -0.00019 0.00019 0.00000 -0.00023 0.00033 -0.00010 0.00055 -0.00084 0.00028 -0.00004 0.00013 -0.00009 0.00004 -0.00026 0.00021 -0.00006 -0.00025 0.00032 0.00022 -0.00044 0.00022 0.00105 -0.00046 0.00105 -0.00056 -0.00057 -0.00056 -0.00029 0.00000 0.00000 0.00001 0.00001 0.00024 0.00000 0.00000 0.00000 0.00015 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00036 -0.00002 0.00033 -0.00031 0.00004 0.00038 2.64482 2.77532 2.39844 2.66040 2.63080 1.95232 2.61628 2.54480 2.72931 2.73111 2.68955 2.71460 2.64980 2.65218 2.06753 2.70520 2.06167 2.63908 2.07097 2.70602 2.06796 2.07079 2.88588 2.08924 2.07733 2.08924 2.07815 2.09038 2.09038 2.06179 2.24274 1.94298 2.09747 2.06125 2.15356 2.04772 2.08190 2.09094 2.03216 2.16008 2.00052 2.18294 2.09972 2.08481 2.11428 2.08409 2.08157 2.06512 2.13650 2.01814 2.13761 2.12743 2.09182 2.08199 2.10938 2.08323 2.11525 2.08470 2.14434 2.03562 2.10323 2.15205 2.14248 1.98866 1.93893 1.89819 1.93892 1.90219 1.88284 1.90218 1.82942 1.94313 1.94312 1.91725 1.91725 1.91223 3.14152 -0.00006 -3.14155 1.06973 -1.06964 3.14159 -0.00002 -0.00001 3.14158 0.00002 3.14158 -3.14157 -0.00001 0.00000 3.14159 0.00000 -3.14159 3.14158 0.00000 0.00000 -3.14159 0.00000 -3.14158 3.14159 0.00000 0.00000 -3.14159 3.14158 0.00000 0.00000 3.14159 -3.14158 0.00001 -3.14158 0.00000 0.00000 3.14159 -3.14158 0.00001 0.00001 3.14159 3.14158 -0.00001 -0.00001 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 2.09365 0.00009 -2.09346 -1.04791 -3.14147 1.04817 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000403 0.000074 0.005402 0.001146 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.184390e-06 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 1 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 11 11 12 12 13 14 15 15 15 16 16 16 10 16 14 7 14 20 5 13 6 7 8 11 9 10 17 10 18 12 19 13 21 22 15 23 24 25 26 27 28 1.3998 1.4687 1.2693 1.4075 1.3921 1.0332 1.3846 1.3467 1.4442 1.4452 1.4232 1.4365 1.4023 1.4034 1.0941 1.4316 1.0909 1.3965 1.0959 1.4318 1.0943 1.0958 1.5273 1.1055 1.0992 1.1055 1.0997 1.1062 1.1062 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 14 5 4 4 6 5 5 8 3 3 5 6 6 10 7 7 10 1 1 8 6 6 12 11 11 13 4 4 12 2 2 3 14 14 14 23 23 24 1 1 1 26 26 27 1 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 14 20 20 13 6 7 7 8 11 11 5 9 9 10 17 17 10 18 18 8 9 9 12 19 19 13 21 21 12 22 22 3 15 15 23 24 25 24 25 25 26 27 28 27 28 28 118.2049 128.4967 111.3414 120.1619 118.1005 123.3824 117.3265 119.2911 119.8023 116.4395 123.7582 114.6553 125.0551 120.2896 119.4618 121.1286 119.4096 119.2785 118.3036 122.4179 115.5995 122.5238 121.8766 119.8548 119.2815 120.8637 119.3577 121.2099 119.4324 122.865 116.6468 120.4882 123.2906 122.7801 113.9293 111.0318 108.7845 111.0315 109.0198 107.9115 109.0194 104.8341 111.3329 111.3325 109.8498 109.8499 109.549 -DE/DX = -0.0004|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 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 16 16 10 10 10 14 14 20 20 7 7 20 20 13 13 5 5 4 4 7 7 4 4 6 6 5 5 11 11 5 5 8 8 3 3 5 5 6 6 17 17 7 7 18 18 6 6 19 19 11 11 21 21 2 2 2 3 3 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 10 10 16 16 16 7 7 7 7 14 14 14 14 5 5 13 13 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 8 9 26 27 28 5 9 5 9 2 15 2 15 6 7 12 22 8 11 8 11 3 9 3 9 10 17 10 17 12 19 12 19 10 18 10 18 1 9 1 9 1 8 1 8 13 21 13 21 4 22 4 22 23 24 25 23 24 179.9958 -0.0038 -179.9973 61.2823 -61.2769 179.9996 -0.001 -0.0003 179.9992 -0.0004 180.0007 -180.0006 0.0006 -0.0002 179.9996 0.0001 -180.0 179.9995 0.0001 -0.0003 -179.9998 0.0 -179.9995 179.9999 0.0004 -0.0001 -179.9996 179.9993 -0.0002 0.0001 179.9999 -179.9993 0.0005 -179.9994 0.0001 0.0 179.9995 -179.9991 0.0005 0.0003 180.0 179.9992 -0.0005 -0.0003 -180.0 -0.0002 180.0 -179.9999 0.0002 0.0 -179.9999 179.9999 0.0 119.9781 0.0061 -119.9653 -60.023 -179.9951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:15,16,12,11,13,8,9,14,6,10,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:28OO1NN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s5;s3s5;s6;s7;s1s8s9;s6;s11;s4s12;s2s3;s14;s1;s8;s9;s11;s3;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.812736 0.000000 4.920890 2.310585 0.000000 5.561702 5.027111 2.781910 0.000000 4.171684 4.348732 2.457080 1.390026 0.000000 3.616374 5.320228 3.758326 2.463251 1.425215 0.000000 3.701155 2.911880 1.419147 2.450194 1.455019 2.482165 0.000000 2.309337 5.246396 4.266780 3.746408 2.464084 1.413296 2.848634 0.000000 2.463685 2.796750 2.460122 3.708346 2.453993 2.832056 1.382622 2.463002 0.000000 1.372015 4.157820 3.744718 4.192886 2.803138 2.410846 2.420841 1.389017 1.419341 0.000000 4.805871 6.679002 4.902638 2.825451 2.445900 1.438461 3.781064 2.496677 4.269518 3.746571 0.000000 6.019257 7.110318 5.044975 2.429822 2.775901 2.429491 4.230919 3.732269 5.061035 4.839760 1.367819 0.000000 6.302195 6.343730 4.108147 1.326284 2.336050 2.782467 3.658948 4.194874 4.789374 4.982455 2.417511 1.437303 0.000000 5.350917 1.214238 1.417237 4.190439 3.807385 5.005440 2.528993 5.257905 3.004604 4.422017 6.243064 6.456632 5.515130 0.000000 6.852583 2.401627 2.440827 4.874326 4.870047 6.198801 3.808356 6.633669 4.483350 5.892842 7.302195 7.281954 6.135890 1.502148 0.000000 1.450655 4.383052 5.172176 6.443721 5.085365 4.832222 4.235670 3.652668 2.853861 2.423954 6.127068 7.261710 7.358555 5.209781 6.676834 0.000000 2.506484 6.239115 5.352643 4.637922 3.453023 2.180326 3.934272 1.085920 3.442623 2.152743 2.752716 4.111078 4.866350 6.320941 7.712465 3.956222 0.000000 2.744229 2.072290 2.713133 4.599166 3.453986 3.926981 2.152382 3.445951 1.095154 2.186942 5.364639 6.132041 5.765703 2.696613 4.187176 2.536005 4.333696 0.000000 4.917202 7.495336 5.874521 3.915377 3.430990 2.179914 4.656199 2.721581 4.909150 4.100453 1.090020 2.150000 3.424338 7.168531 8.300054 6.329883 2.526779 5.986116 0.000000 5.764466 3.210451 1.032505 2.322868 2.556113 3.975478 2.080830 4.773145 3.346390 4.501667 4.883319 4.740616 3.589640 2.115548 2.552621 6.140188 5.843418 3.727098 5.931639 0.000000 6.949707 8.188394 6.088142 3.388949 3.862046 3.433025 5.316879 4.641230 6.135014 5.834581 2.150983 1.087736 2.183672 7.504224 8.263092 8.243484 4.849540 7.211444 2.514194 5.710903 0.000000 7.378177 7.007150 4.705871 2.071525 3.321919 3.878352 4.521035 5.290558 5.746150 6.044808 3.406460 2.197190 1.095911 6.057147 6.440933 8.395449 5.949911 6.667090 4.331541 3.990418 2.508822 0.000000 7.334235 3.131062 2.762022 4.840286 5.017735 6.380006 4.127269 6.936156 4.941154 6.309151 7.382263 7.241719 6.029049 2.174989 1.098925 7.249829 8.013777 4.760486 8.406408 2.617534 8.174404 6.227171 0.000000 7.322800 2.554735 3.379574 5.945227 5.836566 7.108946 4.653304 7.401278 5.096946 6.514489 8.281685 8.335265 7.221668 2.144477 1.103447 6.933686 8.460729 4.583152 9.248980 3.632309 9.332784 7.544038 1.769055 0.000000 7.334223 3.131006 2.762077 4.840455 5.017854 6.380115 4.127329 6.936224 4.941157 6.309172 7.382405 7.241893 6.029238 2.174982 1.098926 7.249788 8.013846 4.760431 8.406542 2.617636 8.174591 6.227380 1.775997 1.769052 0.000000 1.987736 5.427327 6.263989 7.404928 6.025796 5.596733 5.283082 4.293736 3.909324 3.256807 6.788279 8.006303 8.239106 6.295237 7.752058 1.097413 4.341415 3.631742 6.836878 7.223367 8.934954 9.300206 8.327759 7.964934 8.327724 0.000000 2.098536 3.967923 4.941871 6.440650 5.138197 5.059669 4.159748 4.016886 2.839209 2.739574 6.396469 7.450970 7.428857 4.845792 6.266567 1.094306 4.443599 2.338775 6.689865 5.926230 8.458911 8.428295 6.976009 6.464239 6.741351 1.808294 0.000000 2.098545 3.967828 4.941794 6.440556 5.138107 5.059586 4.159667 4.016820 2.839148 2.739520 6.396385 7.450878 7.428760 4.845702 6.266478 1.094305 4.443545 2.338745 6.689789 5.926160 8.458819 8.428196 6.741331 6.464127 6.975883 1.808293 1.812019 0.000000 0.6085246 0.4652101 0.2645469 -9.96469 -9.95840 -9.94493 -9.94166 -9.93724 -9.92297 -9.91945 -9.91408 -9.90269 -9.90081 -9.89434 -0.98476 -0.98238 -0.88004 -0.85193 -0.77671 -0.73729 -0.70047 -0.69102 -0.66940 -0.63646 -0.59207 -0.56727 -0.56540 -0.52373 -0.49631 -0.48032 -0.46673 -0.44431 -0.43780 -0.42371 -0.42049 -0.41473 -0.40618 -0.38459 -0.37866 -0.36955 -0.36757 -0.35996 -0.35310 -0.35044 -0.34243 -0.32738 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22.52453 22.54744 22.58190 22.61893 22.62144 22.69494 22.73842 22.74461 22.80512 31.50398 31.54809 41.53894 41.57278 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 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 -18.79125 -18.74569 -14.03372 -14.00386 -10.01085 -9.96469 -9.95840 -9.94493 -9.94166 -9.93724 -9.92297 -9.91945 -9.91408 -9.90269 -9.90081 -9.89434 -0.98476 -0.98238 -0.88004 -0.85193 -0.77671 -0.73729 -0.70047 -0.69102 -0.66940 -0.63646 -0.59207 -0.56727 -0.56540 -0.52373 -0.49631 -0.48032 -0.46673 -0.44431 -0.43780 -0.42371 -0.42049 -0.41473 -0.40618 -0.38459 -0.37866 -0.36955 -0.36757 -0.35996 -0.35310 -0.35044 -0.34243 -0.32738 -0.32153 -0.29856 -0.28415 -0.27225 -0.24701 -0.21449 -0.21286 -0.21284 -0.18034 -0.08083 -0.04140 -0.03700 0.00604 0.05177 0.05393 0.07022 0.09630 0.10306 0.10883 0.11283 0.12751 0.13395 0.13495 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1.099195 7.106891 8.520487 4.699430 9.210065 3.647903 9.161703 7.274317 1.795139 0.000000 7.432885 3.181607 2.750625 4.606181 4.905441 6.304812 4.106494 6.921338 5.003893 6.363638 7.236595 7.014408 5.771528 2.183334 1.105546 7.379860 8.007493 4.853027 8.288104 2.623781 7.931128 5.903324 1.787807 1.795135 0.000000 2.047844 5.563530 6.319472 7.473378 6.109705 5.718919 5.334386 4.419428 3.937149 3.330471 6.941395 8.162256 8.355159 6.415503 7.907472 1.099731 4.486722 3.658735 7.043809 7.249180 9.106751 9.404257 8.454481 8.127639 8.454480 0.000000 2.136091 4.101413 4.984981 6.460020 5.180903 5.133507 4.186677 4.093158 2.850426 2.788690 6.484209 7.537042 7.486198 4.962342 6.421437 1.106174 4.529439 2.357987 6.822161 5.947432 8.555732 8.470720 7.101964 6.626997 6.870725 1.805315 0.000000 2.136087 4.101450 4.984934 6.459929 5.180821 5.133419 4.186622 4.093087 2.850397 2.788646 6.484108 7.536933 7.486093 4.962331 6.421424 1.106174 4.529369 2.358009 6.822061 5.947367 8.555617 8.470612 6.870716 6.626981 7.101950 1.805317 1.807241 0.000000 0.5795364 0.4752677 0.2620060 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6609 LenP2D= 22150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.97D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -723.248820632737 -723.332029429045 -0.083208796307 -723.393137417865 -0.061107988821 -723.042175337811 0.350962080054 -723.481876096898 -0.439700759087 -723.510355972232 -0.028479875334 -723.511533825659 -0.001177853427 -723.511577873340 -0.000044047681 -723.511590632905 -0.000012759565 -723.511593835163 -0.000003202258 -723.511652045749 -0.000058210586 -723.511652150798 -0.000000105048 -723.511652219554 -0.000000068756 -723.511652304092 -0.000000084538 -723.511652312929 -0.000000008837 -723.511652313254 -0.000000000325 -723.511652313288 -0.000000000034 -723.511652313285 0.000000000003 -723.511652313 18 7.206568248993e+02 -3.761316882000e+03 1.280286037440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.89339671e-01 -3.91943017e-01 2.62026688e-04 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001107129 0.011541375 -0.000001351 0.049810199 0.055972306 -0.000032446 0.000341473 -0.001139082 0.000001026 0.022594076 -0.000864749 -0.000012302 0.009162319 -0.013541844 -0.000002747 -0.009092305 0.007983205 0.000003533 -0.008510196 -0.022939533 0.000007005 -0.007199338 -0.007040843 0.000004956 0.013944202 0.016485340 -0.000010373 -0.008786045 -0.001317833 0.000003847 0.010157496 0.016378292 -0.000007978 -0.006333314 -0.020308119 0.000007173 -0.015853670 -0.001237653 0.000008496 -0.057192559 -0.044116345 0.000033291 0.012772859 -0.014129741 -0.000003698 -0.005194574 0.010506509 -0.000000600 -0.001661975 0.004990042 0.000000109 -0.004218817 -0.002794534 0.000003180 -0.002584583 0.003143863 0.000000978 -0.001576112 0.006246372 0.000001247 -0.004571098 -0.000517232 0.000002429 0.000419927 -0.000796455 0.000000060 -0.003841248 -0.001036777 0.003286010 -0.001387385 0.002800904 0.000000207 -0.003843783 -0.001037541 -0.003282518 0.008126195 0.001092308 -0.000004379 0.006703889 -0.002161325 -0.004448106 0.006707240 -0.002160914 0.004442949 0.057192559 0.013414876 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -723.522290165335 -723.522308643446 -0.000018478111 -723.522301433027 0.000007210419 -723.522310921718 -0.000009488690 -723.522311178456 -0.000000256739 -723.522311196070 -0.000000017614 -723.522311202326 -0.000000006256 -723.522311202732 -0.000000000406 -723.522311202774 -0.000000000042 -723.522311202777 -0.000000000003 -723.522311203 10 7.200898465721e+02 -3.747283761496e+03 1.273554796076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 -18.795504 -18.739653 -14.036534 -14.011554 -10.009038 -9.973116 -9.961276 -9.949251 -9.946999 -9.943990 -9.931689 -9.927912 -9.922178 -9.908499 -9.903919 -9.903401 -0.971038 -0.951765 -0.884674 -0.853952 -0.775981 -0.738695 -0.698631 -0.691427 -0.664900 -0.637223 -0.597798 -0.573097 -0.567999 -0.524691 -0.496628 -0.483155 -0.466586 -0.443317 -0.434620 -0.422462 -0.413867 -0.407456 -0.406225 -0.388191 -0.380161 -0.369990 -0.365968 -0.362406 -0.354676 -0.345692 -0.340145 -0.325263 -0.325060 -0.292310 -0.286139 -0.274193 -0.247186 -0.224508 -0.215217 -0.205584 -0.184393 -0.089635 -0.048461 -0.043097 0.003229 0.042331 0.043766 0.075150 0.093264 0.103284 0.104832 0.108237 0.122146 0.127213 0.129558 0.142054 0.150291 0.157772 0.171344 0.173224 0.180169 0.184617 0.186918 0.192373 0.202990 0.220218 0.230645 0.231193 0.235237 0.244825 0.250485 0.258834 0.267451 0.281055 0.283703 0.289071 0.292300 0.306097 0.309423 0.315529 0.318381 0.325935 0.328508 0.336872 0.361531 0.366383 0.366567 0.367767 0.374847 0.383147 0.391183 0.400913 0.412848 0.414212 0.425664 0.432924 0.443149 0.457231 0.466150 0.491039 0.503654 0.522197 0.527008 0.554375 0.575977 0.582122 0.590550 0.599430 0.614933 0.635486 0.665775 0.675273 0.679749 0.702300 0.716018 0.733499 0.755008 0.764999 0.784053 0.793533 0.797243 0.837597 0.866904 0.874374 0.897893 0.907229 0.938794 0.966046 0.985979 1.005540 1.026104 1.039688 1.046578 1.060995 1.063471 1.077044 1.093936 1.121685 1.132764 1.149636 1.167687 1.190686 1.226460 1.239573 1.258420 1.338040 1.376630 1.434555 1.470334 1.516442 1.666516 1.801327 22.268694 22.413948 22.453799 22.514775 22.541128 22.571456 22.611631 22.615942 22.680527 22.720875 22.733689 22.785855 31.498298 31.546431 41.540156 41.561207 29.116415 29.117627 22.043874 22.045892 15.958832 15.956336 15.954604 15.958227 15.952269 15.955557 15.953556 15.954621 15.955280 15.952733 15.953281 15.954927 2.539478 2.443781 1.888404 2.082185 1.641890 1.671673 1.702102 1.666995 1.560580 1.656635 1.589035 1.653915 1.614561 1.631346 1.403581 1.612621 1.374689 1.426224 1.565130 1.535649 1.146780 1.111876 1.395090 1.480213 1.026785 1.373749 1.355493 1.276288 1.467786 2.028726 1.230702 1.598196 1.273117 1.507638 2.179400 1.484571 1.527140 1.862716 1.647981 2.384802 1.641366 1.606767 1.574725 1.874052 1.890932 1.795943 1.975084 1.371100 1.197963 1.280873 1.224169 1.411303 1.255320 1.940136 1.263859 1.319477 1.313321 1.556038 1.155719 1.559258 1.183446 1.757765 1.607734 1.793832 1.431377 1.398312 1.348676 1.151520 1.561852 1.564117 1.208757 1.288751 1.667399 1.722011 1.281998 1.377851 1.633402 1.359680 1.763630 2.052020 1.969183 1.938147 1.321054 1.743637 2.173663 1.890678 1.476876 2.323059 1.429919 1.664840 2.364469 2.410107 1.496158 2.327214 2.053729 2.065887 1.546944 2.238107 1.511448 2.798628 3.295508 2.623932 1.569098 2.157072 2.245916 2.000665 2.593227 2.571894 2.326523 2.968338 2.531207 2.821678 2.148136 2.376949 2.352613 2.267639 2.274229 2.674665 2.557437 2.725340 2.425752 2.602452 2.903790 2.840203 2.694155 2.910811 2.776573 2.849740 2.793916 2.877994 2.796794 2.722888 2.516042 2.509969 2.753904 2.665909 2.740304 2.821065 2.934977 2.931698 2.944099 2.899905 2.675207 2.819864 2.781974 2.853614 3.175490 3.170403 3.521411 3.966905 5.003489 5.373711 57.411574 57.405346 57.408135 57.390565 57.404301 57.404560 57.390306 57.404459 57.403517 57.390981 57.399028 57.382159 80.073631 80.068578 105.846497 105.841065 7.200898465721D+02 PT994.500S 2018-02-21T20:38:21.000+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 23 24 25 26 27 28 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.254947 -0.228684 -0.455564 -0.038943 -0.258010 0.545964 0.405352 -0.622863 -0.528920 0.357793 -0.329251 -0.185646 -0.397453 0.232747 -0.816921 -0.539175 0.262660 0.329977 0.250392 0.342854 0.232151 0.239795 0.245895 0.259966 0.245897 0.241520 0.231707 0.231709 0.00000 -9.97312 -9.96128 -9.94925 -9.94700 -9.94399 -9.93169 -9.92791 -9.92218 -9.90850 -9.90392 -9.90340 -0.97104 -0.95177 -0.88467 -0.85395 -0.77598 -0.73869 -0.69863 -0.69143 -0.66490 -0.63722 -0.59780 -0.57310 -0.56800 -0.52469 -0.49663 -0.48315 -0.46659 -0.44332 -0.43462 -0.42246 -0.41387 -0.40746 -0.40622 -0.38819 -0.38016 -0.36999 -0.36597 -0.36241 -0.35468 -0.34569 -0.34015 -0.32526 -0.32506 -0.29231 -0.28614 -0.27419 -0.24719 -0.22451 -0.21522 -0.20558 -0.18439 -0.08963 -0.04846 -0.04310 0.00323 0.04233 0.04377 0.07515 0.09326 0.10328 0.10483 0.10824 0.12215 0.12721 0.12956 0.14205 0.15029 0.15777 0.17134 0.17322 0.18017 0.18462 0.18692 0.19237 0.20299 0.22022 0.23065 0.23119 0.23524 0.24482 0.25048 0.25883 0.26745 0.28105 0.28370 0.28907 0.29230 0.30610 0.30942 0.31553 0.31838 0.32594 0.32851 0.33687 0.36153 0.36638 0.36657 0.36777 0.37485 0.38315 0.39118 0.40091 0.41285 0.41421 0.42566 0.43292 0.44315 0.45723 0.46615 0.49104 0.50365 0.52220 0.52701 0.55437 0.57598 0.58212 0.59055 0.59943 0.61493 0.63549 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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 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 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13233 0.85936 0.94504 0.90247 1.03279 1.09044 1.30624 0.20896 0.30815 0.47915 1.13251 0.85921 0.97210 0.86350 1.18978 1.17319 1.01567 0.35082 0.32124 0.39258 1.15912 0.83111 0.82495 0.74157 0.99096 0.99362 1.14515 0.08130 0.18869 0.46713 1.15969 0.83039 0.87841 0.75511 1.02931 1.06363 0.84697 0.05581 0.15167 0.30401 1.17427 0.81379 0.75172 0.45399 0.91530 0.87078 0.81957 0.09299 0.10904 0.23442 1.17434 0.81388 0.75752 0.40201 0.92078 0.92223 0.77170 -0.18391 -0.33300 0.21215 1.17435 0.81388 0.76304 0.32338 0.90773 0.87329 0.79963 -0.13423 -0.11275 0.19331 1.17426 0.81406 0.74022 0.58405 0.90688 0.92632 0.81864 0.22814 0.15146 0.25866 1.17425 0.81401 0.74159 0.59467 0.96854 0.88665 0.80084 0.17508 0.09105 0.26850 1.17447 0.81390 0.77473 0.33783 0.93716 0.79213 0.79549 -0.16981 -0.02188 0.20503 1.17441 0.81403 0.75730 0.54217 0.92171 0.94513 0.73644 0.07488 0.13178 0.23546 1.17439 0.81416 0.75560 0.51361 0.94129 0.91375 0.75951 0.13936 -0.08091 0.24935 1.17441 0.81419 0.76749 0.50064 0.87012 0.95825 0.75774 0.14824 0.17014 0.22472 1.17458 0.81418 0.79342 0.25382 0.83220 0.91018 0.72551 0.09256 0.03454 0.16544 1.17419 0.81430 0.72501 0.72325 0.94655 0.86648 0.92655 0.25268 0.15561 0.20619 1.17435 0.81431 0.74918 0.69072 0.69011 0.97425 0.96998 0.05728 0.22183 0.19350 0.51023 0.23145 0.50270 0.16857 0.51470 0.23648 0.47488 0.17186 0.51367 0.25687 0.51699 0.23977 0.50490 0.25556 0.50543 0.23281 0.50489 0.25556 0.51297 0.24390 0.51145 0.25728 0.51145 0.25728 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.264941 -0.270608 -0.423599 -0.075002 -0.235883 0.542306 0.398374 -0.602690 -0.515179 0.360948 -0.333308 -0.180105 -0.385939 0.203582 -0.790794 -0.535511 0.258317 0.328726 0.248820 0.353267 0.229461 0.243247 0.239541 0.261757 0.239548 0.243124 0.231272 0.231271 0.00000 -7.63791212e-01 -3.63786187e-01 5.46889263e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9414 -0.9247 0.0014 2.1503 -86.9602 -80.5788 -96.6883 2.6272 -0.0053 -0.0037 1.1155 7.4970 -8.6125 2.6272 -0.0053 -0.0037 -110.0544 -17.9041 -0.0216 30.7348 12.2212 0.0545 2.0794 -0.5502 -0.0166 -0.0100 -2809.3615 -2220.8046 -112.7948 83.8700 0.6366 59.4120 0.1328 0.7705 0.1836 -667.5084 -524.1748 -418.8299 -0.0179 0.1270 2.9478 0 -723.5223112 7.563E-9 9.75E-5 0.8293722,5.5738308,-6.403203,1.9532824,-0.0039316,-0.002716 C01 [X(C12H12N2O2)] -0.7637912 -0.3637862 0.0005469 @ -0.000024390 -0.000078492 0.000000127 -0.000063206 -0.000168580 0.000000716 -0.000098733 -0.000304006 0.000000690 0.000043835 0.000065483 -0.000000023 0.000007487 -0.000277165 -0.000000028 0.000019320 0.000052586 0.000000039 -0.000105869 0.000368674 0.000000100 -0.000087281 0.000036320 0.000000025 0.000054264 -0.000041368 0.000000018 0.000076035 0.000207873 -0.000000196 -0.000032238 0.000018469 0.000000048 -0.000055008 0.000075282 0.000000055 0.000102374 -0.000094185 0.000000049 0.000281929 0.000076658 -0.000002302 -0.000230405 0.000326100 0.000000802 -0.000030841 -0.000171737 -0.000000037 -0.000002873 0.000033387 0.000000012 0.000035692 0.000051226 -0.000000086 -0.000022588 0.000025038 0.000000047 0.000014309 0.000063234 0.000000087 -0.000038052 0.000028795 0.000000070 0.000035936 -0.000001611 0.000000005 0.000040737 -0.000122574 -0.000011282 0.000063409 -0.000027708 0.000000016 0.000040776 -0.000122220 0.000011155 -0.000034486 -0.000010075 -0.000000025 0.000004902 -0.000004728 -0.000038054 0.000004965 -0.000004672 0.000037970 204.1405999999999 AuxInfo=1/0/N:15,16,12,11,13,8,9,14,6,10,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:28OO1NN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s5;s3s5;s6;s7;s1s8s9;s6;s11;s4s12;s2s3;s14;s1;s8;s9;s11;s3;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000258762 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:15,16,12,11,13,8,9,14,6,10,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:28OO1NN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s5;s3s5;s6;s7;s1s8s9;s6;s11;s4s12;s2s3;s14;s1;s8;s9;s11;s3;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18724.inp" -scrdir="/scratch/" chk=000258762-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 000258762 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 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 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| 0.000459 0.000113 0.005747 0.001908 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.956616e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1030.1167975199 184 432 184 57 57 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 28 28 28 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 0 204.1405999999999 AuxInfo=1/0/N:15,16,12,11,13,8,9,14,6,10,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:28OO1NN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s5;s3s5;s6;s7;s1s8s9;s6;s11;s4s12;s2s3;s14;s1;s8;s9;s11;s3;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.978353 0.000000 4.971256 2.342782 0.000000 5.613743 4.973277 2.668442 0.000000 4.229711 4.378791 2.401420 1.384594 0.000000 3.686769 5.407585 3.734525 2.490614 1.444166 0.000000 3.743467 2.965147 1.407476 2.417238 1.445240 2.493314 0.000000 2.372081 5.369478 4.262360 3.768942 2.480734 1.423173 2.858688 0.000000 2.482699 2.917737 2.492937 3.705669 2.469734 2.859493 1.402311 2.478095 0.000000 1.399831 4.305256 3.773203 4.214731 2.831369 2.441253 2.445292 1.403415 1.431575 0.000000 4.894158 6.739814 4.848326 2.848563 2.448752 1.436463 3.778136 2.522079 4.293824 3.783617 0.000000 6.121038 7.123370 4.960802 2.440552 2.775891 2.451733 4.220936 3.778128 5.088146 4.890834 1.396534 0.000000 6.385665 6.316258 4.014655 1.346669 2.342463 2.813574 3.647634 4.234506 4.810719 5.026641 2.441520 1.431811 0.000000 5.465999 1.269291 1.392063 4.037751 3.748432 4.997953 2.521514 5.295073 3.079984 4.504549 6.194342 6.352834 5.378501 0.000000 6.990584 2.458263 2.448541 4.683596 4.800281 6.175554 3.817945 6.669106 4.579103 5.989412 7.216683 7.118026 5.935206 1.527334 0.000000 1.468739 4.538302 5.221005 6.472422 5.131149 4.902104 4.267000 3.720971 2.865012 2.461736 6.213605 7.352514 7.423649 5.335997 6.838696 0.000000 2.564227 6.377404 5.356441 4.679337 3.481404 2.198255 3.952365 1.094083 3.460573 2.162074 2.798889 4.183456 4.927046 6.371192 7.759637 4.030308 0.000000 2.781147 2.200294 2.734690 4.562575 3.448442 3.950286 2.146454 3.473814 1.090916 2.216745 5.384045 6.142376 5.758726 2.788842 4.308419 2.565066 4.369643 0.000000 5.040697 7.599108 5.843970 3.944444 3.449440 2.191867 4.675616 2.772642 4.959952 4.164570 1.095888 2.172903 3.445191 7.156076 8.247599 6.459210 2.601691 6.040969 0.000000 5.763223 3.258866 1.033167 2.105020 2.412061 3.854308 2.026531 4.684121 3.340002 4.468969 4.716947 4.537981 3.386443 2.109631 2.580134 6.157303 5.758865 3.732059 5.782551 0.000000 7.058947 8.203844 6.008688 3.411098 3.869068 3.454727 5.313652 4.689346 6.168144 5.890035 2.175207 1.094286 2.188011 7.399324 8.087045 8.344519 4.924666 7.229051 2.525758 5.513814 0.000000 7.455818 6.935631 4.593127 2.082798 3.323438 3.909262 4.499506 5.329564 5.757395 6.083775 3.437166 2.200692 1.095829 5.877380 6.175156 8.449032 6.013644 6.643467 4.358324 3.780930 2.525534 0.000000 7.432881 3.181678 2.750553 4.606049 4.905351 6.304733 4.106440 6.921289 5.003878 6.363615 7.236493 7.014280 5.771385 2.183338 1.105546 7.379861 8.007445 4.853043 8.288010 2.623646 7.930993 5.903162 0.000000 7.469244 2.568635 3.366415 5.752185 5.763842 7.090186 4.649217 7.444971 5.183839 6.615368 8.204131 8.176667 7.021281 2.149925 1.099195 7.106891 8.520487 4.699429 9.210065 3.647904 9.161704 7.274317 1.795139 0.000000 7.432886 3.181607 2.750625 4.606181 4.905442 6.304812 4.106494 6.921338 5.003893 6.363638 7.236594 7.014408 5.771528 2.183335 1.105546 7.379860 8.007494 4.853027 8.288104 2.623781 7.931129 5.903324 1.787808 1.795135 0.000000 2.047845 5.563530 6.319472 7.473377 6.109706 5.718919 5.334386 4.419428 3.937148 3.330471 6.941395 8.162256 8.355159 6.415503 7.907473 1.099731 4.486722 3.658736 7.043809 7.249180 9.106751 9.404258 8.454481 8.127639 8.454481 0.000000 2.136092 4.101413 4.984981 6.460020 5.180903 5.133508 4.186677 4.093158 2.850426 2.788690 6.484209 7.537042 7.486198 4.962342 6.421438 1.106174 4.529439 2.357988 6.822161 5.947432 8.555733 8.470720 7.101964 6.626997 6.870725 1.805316 0.000000 2.136087 4.101450 4.984934 6.459928 5.180820 5.133420 4.186621 4.093086 2.850397 2.788646 6.484108 7.536932 7.486093 4.962330 6.421424 1.106174 4.529369 2.358009 6.822060 5.947367 8.555617 8.470612 6.870715 6.626981 7.101950 1.805317 1.807241 0.000000 C12H12N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:15,16,12,11,13,8,9,14,6,10,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:28OO1NN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s5;s3s5;s6;s7;s1s8s9;s6;s11;s4s12;s2s3;s14;s1;s8;s9;s11;s3;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5795363 0.4752678 0.2620060 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= 7260 NPrTT= 37500 LenC2= 6609 LenP2D= 22150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.97D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -723.265739089584 -723.340640620656 -0.074901531072 -723.395998439332 -0.055357818676 -723.078339024376 0.317659414956 -723.498782150949 -0.420443126573 -723.520878619911 -0.022096468961 -723.522261927469 -0.001383307559 -723.522300986083 -0.000039058614 -723.522312657744 -0.000011671661 -723.522315425544 -0.000002767800 -723.522285931685 0.000029493859 -723.522285964188 -0.000000032504 -723.522286107913 -0.000000143724 -723.522286153369 -0.000000045457 -723.522286172741 -0.000000019372 -723.522286173227 -0.000000000485 -723.522286173250 -0.000000000023 -723.522286173268 -0.000000000018 -723.522286173 18 7.200898994373e+02 -3.747283730997e+03 1.273554747867e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022794. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.32D-15 1.15D-09 XBig12= 6.62D+02 1.65D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.32D-15 1.15D-09 XBig12= 1.85D+02 2.41D+00. 84 vectors produced by pass 2 Test12= 8.32D-15 1.15D-09 XBig12= 1.06D+00 1.09D-01. 84 vectors produced by pass 3 Test12= 8.32D-15 1.15D-09 XBig12= 5.52D-04 2.21D-03. 65 vectors produced by pass 4 Test12= 8.32D-15 1.15D-09 XBig12= 1.11D-07 3.97D-05. 14 vectors produced by pass 5 Test12= 8.32D-15 1.15D-09 XBig12= 9.57D-12 3.32D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.15D-09 XBig12= 1.93D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 417 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.342 17.049 198.546 0.000 -0.001 68.811 453.869 55.263 416.783 -0.002 -0.004 105.164 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1484.100S 2018-02-21T20:44:38.000+01:00 -18.79550 -18.73964 -14.03654 -14.01156 -10.00903 -9.97311 -9.96127 -9.94925 -9.94700 -9.94400 -9.93169 -9.92792 -9.92219 -9.90849 -9.90392 -9.90340 -0.97104 -0.95176 -0.88467 -0.85395 -0.77597 -0.73870 -0.69863 -0.69143 -0.66490 -0.63722 -0.59780 -0.57310 -0.56800 -0.52469 -0.49663 -0.48315 -0.46658 -0.44332 -0.43462 -0.42246 -0.41387 -0.40745 -0.40623 -0.38819 -0.38017 -0.36999 -0.36597 -0.36241 -0.35468 -0.34569 -0.34015 -0.32526 -0.32506 -0.29231 -0.28614 -0.27419 -0.24719 -0.22451 -0.21522 -0.20558 -0.18439 -0.08964 -0.04846 -0.04310 0.00323 0.04233 0.04377 0.07514 0.09327 0.10328 0.10481 0.10823 0.12214 0.12721 0.12955 0.14204 0.15028 0.15778 0.17135 0.17322 0.18017 0.18461 0.18694 0.19238 0.20297 0.22023 0.23063 0.23119 0.23524 0.24482 0.25047 0.25874 0.26743 0.28105 0.28371 0.28905 0.29228 0.30607 0.30941 0.31551 0.31838 0.32590 0.32850 0.33687 0.36154 0.36638 0.36657 0.36776 0.37484 0.38312 0.39119 0.40093 0.41285 0.41422 0.42569 0.43291 0.44315 0.45724 0.46615 0.49103 0.50366 0.52219 0.52701 0.55439 0.57599 0.58211 0.59056 0.59945 0.61495 0.63550 0.66577 0.67529 0.67974 0.70232 0.71604 0.73353 0.75506 0.76501 0.78404 0.79353 0.79725 0.83760 0.86690 0.87437 0.89790 0.90721 0.93879 0.96600 0.98593 1.00554 1.02611 1.03966 1.04658 1.06099 1.06348 1.07704 1.09391 1.12164 1.13275 1.14963 1.16764 1.19069 1.22646 1.23956 1.25839 1.33804 1.37661 1.43454 1.47034 1.51645 1.66652 1.80134 22.26869 22.41395 22.45379 22.51478 22.54112 22.57146 22.61163 22.61594 22.68053 22.72087 22.73369 22.78586 31.49829 31.54643 41.54017 41.56121 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.264974 -0.270673 -0.423734 -0.074787 -0.236337 0.542414 0.398494 -0.602535 -0.515200 0.361107 -0.333354 -0.180022 -0.386110 0.203773 -0.790801 -0.535550 0.258281 0.328673 0.248831 0.353261 0.229456 0.243275 0.239539 0.261757 0.239546 0.243121 0.231275 0.231274 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 O O N N C C C C C C C C C C C C -0.264974 -0.270673 -0.070473 -0.074787 -0.236337 0.542414 0.398494 -0.344254 -0.186527 0.361107 -0.084523 0.049434 -0.142834 0.203773 -0.049959 0.170119 0.00000 -7.37604600e-01 -4.14288018e-01 8.36474363e-05 2.23341503e+02 1.70489660e+01 1.98546172e+02 -3.72795102e-04 -7.27156765e-04 6.88114176e+01 -69.7979 -11.3076 -2.6760 0.0004 0.0007 0.0009 4.3330 67.6212 79.4645 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 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 -69.7971 67.6090 79.4552 86.1123 108.3082 137.7586 185.3780 194.1267 212.5688 251.9471 268.4110 313.3694 317.5313 359.0412 423.5270 438.1256 508.9687 526.8859 536.1938 571.3244 584.5782 623.5140 632.4855 660.1227 677.9813 771.5434 796.1737 810.6646 852.8649 870.1058 871.0591 912.4196 918.8391 928.2940 932.5368 984.3725 985.5017 1010.9273 1032.8004 1039.2124 1096.9567 1111.0457 1126.8210 1159.4490 1165.0898 1219.3222 1221.4930 1254.8916 1298.6922 1348.9965 1374.4895 1376.8078 1406.3947 1428.1414 1444.5907 1454.6663 1459.4350 1465.1404 1468.5895 1469.1279 1475.2610 1527.9404 1567.5948 1588.2089 1614.1600 1631.1412 2972.3827 2990.4917 3064.7487 3076.1668 3129.1688 3129.8853 3137.3016 3137.4260 3160.6337 3169.1988 3192.2550 3375.7490 1.0397 4.6138 3.5594 4.4747 4.4505 4.2772 4.3948 3.7773 1.4458 6.9115 2.4541 4.2076 3.7273 4.9155 6.2742 3.7931 4.8404 5.5697 4.0424 3.1379 4.8200 6.6086 3.8243 2.6647 5.9945 5.7066 1.3029 3.3816 1.1281 5.8359 1.7225 1.5027 4.4687 5.8426 1.4847 1.9636 1.3721 3.5504 1.6726 2.3422 2.9656 1.2566 1.8228 1.3624 1.6873 1.5063 1.8754 2.0933 4.1711 2.5807 1.2693 2.1090 2.7858 2.3312 1.4208 1.6403 2.5708 1.0468 1.0488 2.3321 1.2110 2.6572 6.6008 6.2992 5.7776 6.5397 1.0322 1.0379 1.1044 1.0982 1.1005 1.0879 1.0917 1.0986 1.0923 1.0992 1.0918 1.0768 0.0030 0.0124 0.0132 0.0195 0.0308 0.0478 0.0890 0.0839 0.0385 0.2585 0.1042 0.2434 0.2214 0.3733 0.6631 0.4290 0.7388 0.9110 0.6847 0.6035 0.9705 1.5137 0.9014 0.6841 1.6234 2.0015 0.4866 1.3093 0.4835 2.6032 0.7700 0.7371 2.2228 2.9664 0.7607 1.1211 0.7851 2.1378 1.0512 1.4903 2.1026 0.9139 1.3636 1.0791 1.3495 1.3194 1.6486 1.9422 4.1449 2.7670 1.4128 2.3555 3.2465 2.8014 1.7470 2.0451 3.2262 1.3240 1.3327 2.9656 1.5528 3.6550 9.5568 9.3616 8.8693 10.2515 5.3729 5.4688 6.1116 6.1226 6.3491 6.2791 6.3307 6.3713 6.4288 6.5044 6.5554 7.2297 0.3256 4.0558 7.3588 1.1936 7.0367 5.7075 2.1841 4.9169 0.0324 0.9599 0.0002 5.1093 0.9100 0.9372 1.1941 2.8537 6.3696 25.1649 0.3322 0.0346 10.5717 5.9517 3.6573 0.2557 3.5939 2.6193 36.4222 20.1184 59.2933 8.0456 35.4415 53.9827 21.6303 1.7176 5.8470 30.7326 1.3589 35.0969 9.1758 8.0112 6.1265 0.1488 56.4580 18.5500 85.4081 2.1008 16.6462 86.4714 68.2525 48.2732 46.2128 8.8729 9.1896 182.0109 100.2416 6.8434 132.0497 19.1379 13.2437 64.1608 69.2040 488.7202 114.5740 28.6944 117.4918 173.9723 61.4022 6.5716 38.9874 14.0680 29.2629 3.8879 16.0490 9.3924 4.0119 31.8651 7.8066 95.3775 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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