Gaussian 09 GINC-KIMIK2022 CBGUSER 000243172 EM64L-G09RevD.01 21-Jan-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 196.11859999999996 0 1 AuxInfo=1/0/N:10,14,15,9,13,8,7,11,12,6,5,4,1,2,3/E:(2,3)(8,9)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27O1O1O1NNC3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;s3;s4;s6;s5s6;s7;s7;s1s4;s2s4;s5s9;s11;s12;s8;s9;s10;s10;s10;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3371.inp" -scrdir="/scratch/" chk=000243172.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 000243172 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 16 16 16 14 14 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 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 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 0 2 2 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 (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 1 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 12 13 14 14 14 15 15 15 11 12 5 6 11 12 8 13 7 8 9 10 16 13 17 18 19 20 14 15 21 22 23 24 25 26 27 1.2026 1.2037 1.2413 1.4454 1.4592 1.4538 1.3855 1.393 1.4109 1.403 1.4045 1.4894 1.0966 1.3888 1.094 1.1018 1.1007 1.0993 1.4958 1.496 1.0952 1.1011 1.0993 1.1033 1.1009 1.1037 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 3 3 8 4 4 7 6 6 9 5 5 6 7 7 13 7 7 7 18 18 19 1 1 4 2 2 4 5 5 9 11 11 11 22 22 23 12 12 12 25 25 26 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 12 12 8 13 13 7 8 8 9 10 10 6 16 16 13 17 17 18 19 20 19 20 20 4 14 14 4 15 15 9 21 21 22 23 24 23 24 24 25 26 27 26 27 27 118.5631 119.5264 121.9066 120.7717 120.7355 118.4927 121.3202 117.9264 120.7534 117.0918 122.5246 120.3834 121.128 117.1676 121.7027 121.5809 119.7413 118.6774 112.5904 111.4095 112.2554 106.7269 106.4857 106.9949 119.5041 125.4463 115.0434 119.2819 125.2385 115.4709 120.9513 116.6963 122.3524 112.3628 112.5464 110.1552 107.2294 107.0917 107.1616 112.1351 109.9939 112.9732 106.7203 107.4113 107.2942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 6 6 12 12 6 6 11 11 3 3 13 13 3 3 8 8 4 4 8 8 4 4 7 7 6 6 10 10 6 6 6 9 9 9 7 7 17 17 1 1 1 4 4 4 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 11 11 11 11 12 12 12 12 8 8 8 8 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 8 7 8 1 14 1 14 2 15 2 15 6 16 6 16 9 21 9 21 9 10 9 10 5 16 5 16 13 17 13 17 18 19 20 18 19 20 5 21 5 21 22 23 24 22 23 24 25 26 27 25 26 27 -70.0411 109.9775 109.2492 -70.7321 151.3318 -27.8092 -27.9408 152.9182 160.9146 -18.0695 -19.8196 161.1963 -179.6506 0.8041 0.437 -179.1083 179.8435 -0.1216 -0.2441 179.7908 179.8147 0.0188 -0.2045 179.9996 179.7686 -0.7069 -0.2129 179.3117 0.3986 -179.856 -179.8009 -0.0555 -28.1321 91.7334 -148.2884 152.0786 -88.0559 31.9223 -0.1802 179.7829 -179.9283 0.0348 128.8531 -109.9758 9.5429 -52.0646 69.1064 -171.3749 -106.5301 12.0584 131.9156 72.3849 -169.0266 -49.1694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6168 LenP2D= 21186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.73D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00114 0.00402 0.00842 0.01000 0.01031 0.01451 0.01666 0.01795 0.01866 0.01981 0.02026 0.02060 0.02099 0.02182 0.02337 0.03827 0.04102 0.07026 0.07179 0.07208 0.07262 0.07455 0.07535 0.15175 0.15294 0.15975 0.15993 0.16004 0.16010 0.16015 0.16028 0.16090 0.16114 0.16228 0.16652 0.19762 0.22413 0.24278 0.24597 0.24997 0.25007 0.25023 0.25097 0.25458 0.26406 0.27889 0.31651 0.32811 0.33265 0.33347 0.33459 0.33499 0.33566 0.33673 0.33717 0.33752 0.33843 0.33897 0.34145 0.34340 0.34466 0.34738 0.37165 0.38845 0.40735 0.41896 0.42396 0.44981 0.45123 0.47021 0.48930 0.71679 0.99392 1.02856 RFO step: Lambda=-8.44449074D-08. 1 2 3 0.00215274 0.00000525 0.00000000 0.00000506 0.00000006 0.00000006 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 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 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 2.36122 2.36159 2.51568 2.73800 2.74597 2.74351 2.63256 2.63791 2.69494 2.65176 2.68185 2.85782 2.06176 2.64236 2.06833 2.08839 2.09307 2.08378 2.88213 2.88315 2.06067 2.08710 2.08730 2.07810 2.08814 2.07868 2.08545 2.07253 2.08155 2.12910 2.10753 2.11085 2.06481 2.10626 2.05916 2.11776 2.02104 2.13011 2.13204 2.11954 2.00575 2.15790 2.13313 2.09379 2.05625 1.95153 1.95039 1.93768 1.85301 1.89100 1.87623 2.12934 2.14103 2.01279 2.12957 2.13740 2.01609 2.11008 1.99615 2.17695 1.93972 1.95834 1.88111 1.87089 1.91086 1.90255 1.94035 1.87739 1.96171 1.89157 1.87448 1.91748 -1.36458 1.78094 1.77255 -1.36511 2.80614 -0.34356 -0.33087 2.80262 2.90588 -0.21929 -0.24032 2.91769 -3.13625 0.00591 0.00770 -3.13333 3.13977 0.00084 -0.00418 3.14007 -3.13820 0.00629 -0.00068 -3.13937 3.13231 -0.00990 -0.00532 3.13565 0.00418 3.13915 -3.14031 -0.00534 -0.81651 1.25794 -2.93068 2.32817 -1.88057 0.21399 -0.00182 3.13682 -3.13693 0.00171 2.13802 -2.05061 0.04417 -0.99541 1.09914 -3.08926 -1.82701 0.24136 2.35427 1.29808 -2.91674 -0.80382 0.00006 0.00005 -0.00018 -0.00004 -0.00002 0.00001 0.00001 0.00005 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00002 0.00000 -0.00004 0.00004 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00002 0.00003 0.00004 0.00013 0.00008 -0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00004 -0.00001 0.00007 -0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00005 0.00007 0.00001 0.00004 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00006 -0.00008 -0.00003 -0.00001 0.00004 -0.00004 -0.00003 0.00007 0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00003 0.00002 0.00014 -0.00002 -0.00014 -0.00010 0.00010 0.00006 -0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00006 0.00003 -0.00009 0.00037 -0.00025 -0.00002 -0.00001 0.00010 -0.00018 -0.00014 0.00002 0.00023 -0.00012 0.00001 -0.00001 -0.00040 -0.00036 -0.00048 -0.00045 0.00038 0.00052 0.00047 0.00061 0.00057 0.00090 0.00048 0.00081 -0.00008 -0.00007 -0.00005 -0.00004 0.00007 0.00002 0.00004 -0.00001 0.00004 -0.00016 0.00001 -0.00019 -0.00001 -0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00018 0.00019 -0.00515 -0.00523 -0.00502 -0.00537 -0.00544 -0.00523 -0.00001 0.00005 -0.00001 0.00005 0.00240 0.00247 0.00207 0.00226 0.00233 0.00193 0.00124 0.00102 0.00116 0.00090 0.00069 0.00082 0.00004 0.00004 -0.00022 -0.00010 -0.00008 -0.00005 0.00000 0.00011 0.00002 -0.00002 -0.00005 0.00000 0.00002 -0.00005 0.00002 -0.00002 -0.00005 -0.00001 0.00007 0.00012 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00014 0.00010 0.00004 -0.00001 -0.00002 0.00003 -0.00010 0.00013 -0.00002 0.00004 -0.00011 0.00007 -0.00002 -0.00007 0.00009 0.00002 0.00001 -0.00003 -0.00007 -0.00004 0.00002 0.00002 0.00000 0.00008 0.00006 -0.00012 0.00007 0.00001 -0.00017 0.00016 -0.00006 -0.00011 0.00017 -0.00004 -0.00001 -0.00014 0.00011 0.00008 0.00000 -0.00009 -0.00010 0.00001 0.00007 0.00002 0.00009 0.00024 -0.00009 0.00021 -0.00012 0.00006 0.00005 0.00009 0.00008 0.00016 0.00008 0.00012 0.00005 0.00032 0.00038 -0.00005 0.00001 -0.00021 -0.00029 0.00016 0.00008 -0.00015 -0.00027 0.00019 0.00007 0.00020 0.00013 -0.00012 -0.00019 -0.00008 0.00003 0.00004 0.00014 -0.00039 -0.00044 -0.00035 -0.00052 -0.00056 -0.00048 -0.00009 0.00000 -0.00020 -0.00010 0.00079 0.00090 0.00080 0.00080 0.00091 0.00081 0.00022 0.00020 0.00026 0.00030 0.00028 0.00033 0.00007 0.00003 -0.00020 -0.00007 -0.00004 0.00008 0.00008 0.00010 0.00002 -0.00005 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00006 -0.00007 -0.00001 0.00010 0.00011 0.00001 -0.00007 0.00005 0.00000 0.00002 0.00000 -0.00005 -0.00014 0.00010 0.00004 0.00001 0.00004 -0.00005 -0.00014 0.00012 0.00002 0.00000 -0.00014 0.00014 0.00001 -0.00008 0.00006 0.00002 0.00003 -0.00006 -0.00005 0.00010 -0.00001 -0.00012 -0.00010 0.00018 0.00012 -0.00014 0.00002 0.00003 -0.00017 0.00014 0.00000 -0.00008 0.00008 0.00034 -0.00027 -0.00017 0.00010 0.00018 -0.00018 -0.00022 -0.00008 0.00023 -0.00005 0.00003 0.00008 -0.00016 -0.00045 -0.00028 -0.00057 0.00044 0.00057 0.00056 0.00069 0.00072 0.00098 0.00060 0.00086 0.00023 0.00031 -0.00010 -0.00003 -0.00014 -0.00027 0.00020 0.00006 -0.00010 -0.00042 0.00020 -0.00012 0.00019 0.00011 -0.00010 -0.00018 -0.00010 0.00001 0.00022 0.00033 -0.00554 -0.00567 -0.00537 -0.00588 -0.00600 -0.00571 -0.00010 0.00005 -0.00021 -0.00006 0.00319 0.00337 0.00287 0.00305 0.00323 0.00274 0.00146 0.00122 0.00142 0.00120 0.00096 0.00116 2.36129 2.36162 2.51548 2.73792 2.74593 2.74359 2.63264 2.63801 2.69496 2.65171 2.68181 2.85781 2.06177 2.64235 2.06834 2.08844 2.09301 2.08377 2.88223 2.88326 2.06067 2.08703 2.08736 2.07810 2.08815 2.07867 2.08540 2.07239 2.08165 2.12914 2.10754 2.11089 2.06476 2.10612 2.05928 2.11777 2.02103 2.12997 2.13218 2.11955 2.00567 2.15797 2.13315 2.09382 2.05619 1.95148 1.95049 1.93767 1.85288 1.89090 1.87641 2.12946 2.14089 2.01281 2.12960 2.13723 2.01623 2.11008 1.99607 2.17704 1.94006 1.95807 1.88094 1.87099 1.91104 1.90238 1.94013 1.87731 1.96194 1.89152 1.87451 1.91757 -1.36474 1.78049 1.77227 -1.36568 2.80657 -0.34299 -0.33031 2.80331 2.90660 -0.21831 -0.23972 2.91855 -3.13601 0.00622 0.00760 -3.13336 3.13963 0.00057 -0.00398 3.14014 -3.13831 0.00587 -0.00048 -3.13949 3.13250 -0.00979 -0.00542 3.13547 0.00408 3.13917 -3.14010 -0.00501 -0.82205 1.25228 -2.93606 2.32229 -1.88657 0.20828 -0.00192 3.13687 -3.13714 0.00165 2.14121 -2.04724 0.04704 -0.99236 1.10237 -3.08652 -1.82555 0.24258 2.35569 1.29928 -2.91578 -0.80267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000022 0.009710 0.002153 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.741528e-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 1 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 12 13 14 14 14 15 15 15 11 12 5 6 11 12 8 13 7 8 9 10 16 13 17 18 19 20 14 15 21 22 23 24 25 26 27 1.2495 1.2497 1.3312 1.4489 1.4531 1.4518 1.3931 1.3959 1.4261 1.4033 1.4192 1.5123 1.091 1.3983 1.0945 1.1051 1.1076 1.1027 1.5252 1.5257 1.0905 1.1044 1.1046 1.0997 1.105 1.1 1.1036 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 6 6 11 3 3 8 4 4 7 6 6 9 5 5 6 7 7 13 7 7 7 18 18 19 1 1 4 2 2 4 5 5 9 11 11 11 22 22 23 12 12 12 25 25 26 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 12 12 8 13 13 7 8 8 9 10 10 6 16 16 13 17 17 18 19 20 19 20 20 4 14 14 4 15 15 9 21 21 22 23 24 23 24 24 25 26 27 26 27 27 118.7473 119.2641 121.9882 120.7524 120.9427 118.3047 120.6798 117.9813 121.3384 115.7968 122.0461 122.1569 121.4404 114.9208 123.6388 122.2194 119.9651 117.8145 111.8145 111.7491 111.021 106.1695 108.3466 107.5002 122.0023 122.6718 115.3242 122.0155 122.4639 115.5136 120.8987 114.3708 124.7303 111.1379 112.2047 107.7794 107.1941 109.4844 109.0083 111.1741 107.5665 112.3976 108.379 107.3995 109.8637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 12 6 6 12 12 6 6 11 11 3 3 13 13 3 3 8 8 4 4 8 8 4 4 7 7 6 6 10 10 6 6 6 9 9 9 7 7 17 17 1 1 1 4 4 4 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 6 6 6 6 11 11 11 11 12 12 12 12 8 8 8 8 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 7 8 7 8 1 14 1 14 2 15 2 15 6 16 6 16 9 21 9 21 9 10 9 10 5 16 5 16 13 17 13 17 18 19 20 18 19 20 5 21 5 21 22 23 24 22 23 24 25 26 27 25 26 -78.1849 102.0404 101.5597 -78.215 160.7797 -19.6843 -18.9575 160.5784 166.4946 -12.5644 -13.7695 167.1715 -179.6939 0.3385 0.4412 -179.5264 179.8958 0.0483 -0.2396 179.9129 -179.8057 0.3604 -0.0387 -179.8725 179.468 -0.5672 -0.3051 179.6597 0.2397 179.8603 -179.9267 -0.3061 -46.7825 72.0748 -167.9157 133.3942 -107.7485 12.261 -0.1044 179.7265 -179.7328 0.0982 122.4996 -117.4913 2.5308 -57.0329 62.9762 -177.0017 -104.68 13.8289 134.8899 74.3743 -167.1168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11859999999996 AuxInfo=1/0/N:10,14,15,9,13,8,7,11,12,6,5,4,1,2,3/E:(2,3)(8,9)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27O1O1O1NNC3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;s3;s4;s6;s5s6;s7;s7;s1s4;s2s4;s5s9;s11;s12;s8;s9;s10;s10;s10;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.782919 0.000000 6.834066 6.256248 0.000000 2.303043 2.296587 4.725305 0.000000 5.842049 5.496475 1.241263 3.726208 0.000000 3.544018 3.573356 3.560998 1.445360 2.428474 0.000000 4.127170 4.628973 4.082010 2.489913 2.840757 1.410869 0.000000 4.593575 4.151698 2.284707 2.440657 1.385453 1.402978 2.446062 0.000000 5.482030 5.860577 3.551716 3.745174 2.420528 2.401702 1.404531 2.768284 0.000000 3.841879 4.853381 5.571161 2.963081 4.329960 2.543350 1.489432 3.826040 2.511426 0.000000 1.202616 2.847306 5.680418 1.459194 4.694947 2.497020 3.211624 3.479258 4.491829 3.287535 0.000000 2.878874 1.203699 5.311791 1.453817 4.458937 2.504752 3.527125 3.169884 4.711443 3.898216 2.546626 0.000000 6.199550 6.217297 2.290941 4.219634 1.392962 2.775345 2.438133 2.387699 1.388786 3.796726 5.092713 5.084459 0.000000 2.402145 4.183635 5.411394 2.492918 4.512469 2.855227 3.410997 3.538382 4.397969 3.697350 1.495827 3.810786 4.862119 0.000000 4.249436 2.401046 5.080048 2.494470 4.290153 2.840680 3.613444 3.285885 4.536863 4.105850 3.841093 1.496031 4.817734 4.982003 0.000000 4.699411 3.871446 2.522892 2.678402 2.123546 2.188134 3.449140 1.096612 3.864420 4.727967 3.653695 3.115834 3.368241 3.764613 3.373016 0.000000 6.172812 6.750460 4.428234 4.647387 3.399889 3.401922 2.166562 3.861909 1.093979 2.721265 5.272702 5.604313 2.140952 5.140272 5.368216 4.957731 0.000000 3.228295 4.108551 6.092727 2.625838 4.871648 2.729671 2.166341 4.109239 3.400187 1.101761 2.950832 3.275983 4.570853 3.778346 3.573458 4.845892 3.728590 0.000000 3.730173 5.336636 6.061563 3.382459 4.841973 3.092013 2.151039 4.342204 3.033555 1.100744 3.235073 4.516939 4.293311 3.330333 4.989108 5.204770 3.130255 1.767372 0.000000 4.848295 5.707827 6.059188 3.953994 4.842644 3.407062 2.160332 4.568437 2.693485 1.099280 4.372356 4.717295 4.057625 4.771976 4.648640 5.539368 2.501972 1.763429 1.768446 0.000000 7.276157 7.281425 2.520933 5.313487 2.123824 3.869942 3.442108 3.362236 2.180849 4.691117 6.162022 6.145107 1.095217 5.830914 5.777062 4.240013 2.500080 5.535811 5.140177 4.785922 0.000000 3.173671 4.343330 4.764581 2.746407 4.058156 2.906109 3.728086 3.126672 4.515256 4.378639 2.168708 3.970532 4.655693 1.101119 5.077026 3.140647 5.376636 4.534622 4.152945 5.434332 5.572796 0.000000 3.083400 4.897912 5.233449 2.871842 4.245494 2.766423 2.874621 3.535894 3.694935 3.112593 2.169557 4.308942 4.296288 1.099304 5.261190 4.045989 4.297277 3.483544 2.588267 4.104702 5.199217 1.771442 0.000000 2.579486 4.776297 6.415932 3.427292 5.569132 3.946221 4.416272 4.617836 5.392386 4.484920 2.142905 4.621317 5.894010 1.103292 5.906134 4.757441 6.047184 4.500920 3.925943 5.531271 6.823894 1.773080 1.772419 0.000000 4.943761 3.060222 4.248945 2.895550 3.647263 2.849091 3.743616 2.800873 4.395686 4.579848 4.327466 2.165949 4.357408 5.237202 1.100932 2.771351 5.306141 4.275936 5.468279 5.105882 5.234322 5.115081 5.485914 6.232576 0.000000 4.832206 2.577223 6.002604 3.422604 5.308122 3.935538 4.667226 4.330462 5.581712 5.007439 4.639877 2.141332 5.855704 5.895545 1.103671 4.284275 6.360609 4.338924 5.898424 5.467548 6.773558 6.008415 6.254281 6.745869 1.768980 0.000000 4.462600 3.191014 5.209486 2.741165 4.279210 2.786314 3.111423 3.476868 3.981751 3.420742 4.046358 2.174920 4.481911 5.138178 1.099283 3.880550 4.659753 2.930629 4.417923 3.770225 5.405948 5.379279 5.204337 6.087541 1.773344 1.774220 0.000000 0.8991743 0.4560159 0.4071900 -10.02775 -10.02522 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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 -18.76623 -18.76098 -18.75691 -14.15835 -14.05180 -10.02775 -10.02522 -9.98236 -9.96217 -9.96208 -9.94635 -9.94422 -9.91525 -9.91467 -9.91308 -1.07860 -1.01336 -0.99280 -0.88638 -0.84222 -0.76105 -0.73359 -0.71112 -0.68545 -0.66643 -0.63163 -0.58552 -0.57365 -0.51627 -0.50031 -0.47207 -0.46560 -0.45728 -0.44326 -0.43263 -0.42505 -0.41640 -0.41308 -0.40074 -0.39466 -0.38848 -0.38623 -0.36608 -0.36203 -0.35697 -0.35062 -0.34657 -0.33396 -0.31605 -0.27931 -0.24510 -0.24421 -0.21634 -0.21423 -0.20114 -0.08514 -0.08451 -0.07289 -0.01926 0.03591 0.05691 0.06756 0.08492 0.08620 0.09284 0.10344 0.11912 0.12262 0.12532 0.13493 0.13876 0.14583 0.15024 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AuxInfo=1/0/N:10,14,15,9,13,8,7,11,12,6,5,4,1,2,3/E:(2,3)(8,9)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27O1O1O1NNC3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;s3;s4;s6;s5s6;s7;s7;s1s4;s2s4;s5s9;s11;s12;s8;s9;s10;s10;s10;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.778969 0.000000 6.892891 6.480694 0.000000 2.365844 2.364994 4.812378 0.000000 5.875845 5.630561 1.331241 3.739737 0.000000 3.631326 3.645832 3.654277 1.448885 2.439089 0.000000 4.307985 4.636858 4.203002 2.498321 2.871765 1.426101 0.000000 4.594969 4.293536 2.368429 2.444632 1.393088 1.403251 2.466672 0.000000 5.652535 5.891004 3.648910 3.756948 2.430730 2.410254 1.419172 2.774649 0.000000 4.099532 4.773289 5.715291 2.968031 4.384054 2.570887 1.512291 3.860581 2.566254 0.000000 1.249505 2.902239 5.690970 1.453106 4.660146 2.497187 3.279553 3.419329 4.547391 3.410730 0.000000 2.913869 1.249701 5.455179 1.451803 4.510664 2.502704 3.472930 3.230152 4.676458 3.787812 2.540546 0.000000 6.306592 6.301778 2.373144 4.234861 1.395922 2.787129 2.466828 2.394460 1.398277 3.858244 5.105489 5.093847 0.000000 2.438207 4.337858 5.371588 2.516655 4.433853 2.840662 3.450129 3.454377 4.410884 3.803480 1.525158 3.857687 4.825626 0.000000 4.372004 2.436466 5.212345 2.518650 4.325573 2.834232 3.532244 3.344606 4.458473 3.979571 3.874434 1.525695 4.791326 5.025813 0.000000 4.659926 4.104414 2.538237 2.712962 2.100460 2.203562 3.475680 1.091037 3.863827 4.770927 3.583120 3.256916 3.353399 3.676813 3.513696 0.000000 6.394083 6.760774 4.511509 4.667982 3.403806 3.416497 2.182584 3.868393 1.094513 2.790587 5.363405 5.557146 2.140413 5.186065 5.266412 4.956616 0.000000 3.816635 4.100676 6.211475 2.798042 4.903982 2.827692 2.179547 4.179863 3.370934 1.105126 3.367661 3.222887 4.562010 4.173917 3.373697 4.957515 3.674361 0.000000 3.640913 4.967192 6.212515 3.128553 4.904165 2.988851 2.180631 4.287814 3.229143 1.107607 3.066049 4.149015 4.458634 3.256308 4.686034 5.115376 3.438859 1.769135 0.000000 5.152796 5.773063 6.195723 4.039445 4.887906 3.471837 2.167789 4.628667 2.679283 1.102691 4.500282 4.768788 4.072023 4.775101 4.732189 5.620038 2.454987 1.790079 1.782487 0.000000 7.378818 7.355948 2.534740 5.321250 2.096171 3.875073 3.479050 3.348107 2.209441 4.772907 6.168627 6.145978 1.090458 5.783685 5.738897 4.192119 2.531258 5.520312 5.371608 4.812546 0.000000 3.175078 4.571399 4.675728 2.791197 3.948212 2.891838 3.759410 3.025003 4.505768 4.473799 2.181919 4.062874 4.589640 1.104443 5.139901 3.029836 5.393090 4.877605 4.107959 5.428705 5.483873 0.000000 3.161384 4.978324 5.199531 2.850472 4.154195 2.714199 2.873311 3.436188 3.679877 3.186882 2.195321 4.287886 4.240511 1.104554 5.232255 3.950978 4.320318 3.812967 2.584997 4.020879 5.145804 1.777941 0.000000 2.535892 4.902244 6.371628 3.425141 5.491914 3.921190 4.442226 4.533647 5.403571 4.570920 2.135339 4.644983 5.859253 1.099682 5.936368 4.667814 6.094892 4.902943 3.827254 5.500182 6.781060 1.799809 1.794598 0.000000 5.007506 3.075939 4.432222 2.924790 3.754093 2.898786 3.758981 2.913553 4.417757 4.559744 4.335574 2.183266 4.420688 5.276498 1.104994 2.929235 5.309937 4.162412 5.297564 5.279153 5.281374 5.162330 5.487929 6.255353 0.000000 4.898301 2.541135 6.180411 3.414775 5.372197 3.916018 4.551144 4.409794 5.481822 4.802944 4.637101 2.133249 5.835883 5.921869 1.099990 4.466975 6.222033 4.026567 5.498413 5.494172 6.746186 6.075726 6.198996 6.754471 1.788148 0.000000 4.667451 3.243459 5.221168 2.741356 4.187939 2.696444 2.930588 3.423906 3.783474 3.242175 4.089096 2.197436 4.326539 5.128487 1.103575 3.906650 4.445067 2.651125 4.113734 3.831099 5.244062 5.360374 5.104995 6.074088 1.779943 1.803551 0.000000 0.8819128 0.4359377 0.4071313 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6164 LenP2D= 21103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.01D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -722.045149666491 -722.066789884582 -0.021640218091 -722.076843597038 -0.010053712457 -721.553784659098 0.523058937941 -722.432151568141 -0.878366909044 -722.437248419283 -0.005096851142 -722.465710597334 -0.028462178051 -722.469011616897 -0.003301019563 -722.469337068538 -0.000325451642 -722.469351188123 -0.000014119585 -722.469354515683 -0.000003327560 -722.469448003344 -0.000093487661 -722.469447727824 0.000000275521 -722.469448282429 -0.000000554605 -722.469448289593 -0.000000007164 -722.469448345246 -0.000000055653 -722.469448350935 -0.000000005690 -722.469448351188 -0.000000000253 -722.469448351214 -0.000000000026 -722.469448351247 -0.000000000033 -722.469448351 20 7.200424665820e+02 -3.719114581203e+03 1.260524250797e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.36130596e+00 2.47098782e-02 1.62200733e+00 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.071931935 0.002493712 0.017521310 0.066445758 -0.001593379 -0.032987473 -0.061527013 -0.000904362 -0.079469282 -0.016733118 -0.000828054 0.002679723 0.043020163 0.000117185 0.057662028 0.002977396 0.000775628 -0.007953444 0.003703376 -0.001974639 0.004801989 0.015958921 0.001109837 0.002557155 -0.005651929 0.000267673 0.001132077 0.010934467 -0.003177746 0.009025869 -0.055831492 -0.013370085 -0.015069460 -0.049505387 0.012803474 0.027686821 -0.006956233 0.000337957 0.013407616 -0.004345715 0.019737482 -0.003080995 -0.004894781 -0.020210160 0.000202765 -0.005785387 0.000094668 0.002211356 -0.000936385 -0.000281639 -0.000111212 0.001564182 0.000741830 -0.001822340 0.001714108 0.004287657 0.002414290 -0.003650931 -0.000435202 0.001945595 0.002933324 -0.000069131 -0.006028270 -0.002128431 -0.002826332 -0.001461909 -0.002872475 -0.001402493 0.002282249 0.002157904 -0.003277385 0.001390470 -0.002331455 0.001239743 -0.000788217 0.002172076 0.003683787 -0.001070405 -0.002362881 0.002659971 0.002921693 0.079469282 0.020903176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -722.487468656750 -722.487510222373 -0.000041565623 -722.487624944299 -0.000114721926 -722.487609466095 0.000015478204 -722.487625119746 -0.000015653651 -722.487625966071 -0.000000846326 -722.487626044857 -0.000000078786 -722.487626073033 -0.000000028176 -722.487626073552 -0.000000000518 -722.487626073610 -0.000000000059 -722.487626073636 -0.000000000026 -722.487626073637 -0.000000000001 -722.487626074 12 7.191912447152e+02 -3.695630728841e+03 1.249264583739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 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 -18.765871 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 O 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13256 0.85910 0.98242 0.85635 1.05569 1.33418 0.97468 0.20323 0.42150 0.35165 1.13256 0.85911 0.98198 0.85652 1.04920 1.32821 0.98821 0.22095 0.42402 0.33514 1.13275 0.85893 0.97981 0.97163 1.14998 1.13422 1.00048 0.37883 0.43063 0.30001 1.15925 0.83089 0.81434 0.81127 0.94593 0.97538 1.14861 0.07241 0.14658 0.41099 1.15944 0.83078 0.87089 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0.22505 0.50378 0.23560 0.50507 0.22500 0.50650 0.25057 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 O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.171368 -0.175910 -0.337282 -0.315649 0.050514 0.296442 0.354280 -0.335328 -0.315685 -0.789332 0.196568 0.196635 -0.228690 -0.770473 -0.772945 0.314303 0.244882 0.247167 0.249188 0.233496 0.285053 0.254649 0.246489 0.269513 0.260621 0.269931 0.242932 0.00000 -1.48246588e+00 -8.59164517e-02 1.83361551e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7681 -0.2184 4.6606 5.9972 -118.6756 -81.9919 -86.3565 0.1957 -9.2858 -1.3201 -23.0009 13.6828 9.3181 0.1957 -9.2858 -1.3201 -67.7661 6.1747 12.0400 7.2232 -3.3940 55.9580 12.3866 2.1723 -8.0301 -6.2588 -2568.8902 -807.0745 -807.8602 -20.1622 -128.7163 -18.3807 -40.9931 -60.1140 -56.3055 -550.5134 -590.2704 -286.5605 -41.3560 9.8358 6.7134 0 -722.4876261 3.202E-9 4.101E-5 -17.1006249,10.1728254,6.9277995,0.1454869,-6.9037553,-0.9814735 C01 [X(C10H12N2O3)] -1.4824659 -0.0859165 1.8336155 @ 0.000060909 0.000029982 0.000010710 0.000045511 -0.000011650 -0.000015694 0.000108795 -0.000022898 0.000138280 -0.000005415 0.000020222 0.000019847 -0.000100427 0.000029479 -0.000194101 0.000032451 -0.000006919 -0.000035555 -0.000031595 0.000002995 0.000019636 0.000028249 -0.000003638 0.000021569 0.000023541 -0.000012892 -0.000047764 0.000018502 0.000002724 0.000012015 -0.000082554 -0.000062491 -0.000000867 -0.000042288 0.000058001 0.000021397 -0.000013472 -0.000018317 0.000097976 -0.000033029 0.000058788 -0.000006795 -0.000005203 -0.000076281 0.000014788 -0.000007506 0.000001356 -0.000009957 -0.000008974 -0.000000743 0.000000989 -0.000006039 0.000006467 -0.000005679 -0.000006254 -0.000007282 -0.000011171 -0.000003877 0.000000272 -0.000005322 -0.000004502 -0.000006772 -0.000023661 -0.000000787 -0.000007703 0.000005917 0.000003993 0.000000860 0.000005029 0.000000511 -0.000009920 0.000001677 0.000014025 0.000011277 -0.000001314 0.000011718 0.000018169 0.000000650 0.000003719 0.000006913 -0.000012599 196.11859999999996 AuxInfo=1/0/N:10,14,15,9,13,8,7,11,12,6,5,4,1,2,3/E:(2,3)(8,9)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27O1O1O1NNC3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;s3;s4;s6;s5s6;s7;s7;s1s4;s2s4;s5s9;s11;s12;s8;s9;s10;s10;s10;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000243172 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:10,14,15,9,13,8,7,11,12,6,5,4,1,2,3/E:(2,3)(8,9)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27O1O1O1NNC3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;s3;s4;s6;s5s6;s7;s7;s1s4;s2s4;s5s9;s11;s12;s8;s9;s10;s10;s10;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4252.inp" -scrdir="/scratch/" chk=000243172-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 000243172 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 16 16 16 14 14 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 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 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 0 2 2 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 (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| 0.000216 0.000059 0.138399 0.033273 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.828635e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1004.6872568775 174 408 174 55 55 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 27 27 27 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 0 196.11859999999996 AuxInfo=1/0/N:10,14,15,9,13,8,7,11,12,6,5,4,1,2,3/E:(2,3)(8,9)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27O1O1O1NNC3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;s3;s4;s6;s5s6;s7;s7;s1s4;s2s4;s5s9;s11;s12;s8;s9;s10;s10;s10;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.778969 0.000000 6.892891 6.480694 0.000000 2.365844 2.364994 4.812378 0.000000 5.875845 5.630561 1.331241 3.739738 0.000000 3.631325 3.645832 3.654277 1.448885 2.439090 0.000000 4.307984 4.636857 4.203002 2.498321 2.871765 1.426101 0.000000 4.594969 4.293535 2.368430 2.444632 1.393089 1.403251 2.466672 0.000000 5.652535 5.891004 3.648910 3.756949 2.430730 2.410255 1.419173 2.774649 0.000000 4.099532 4.773288 5.715292 2.968031 4.384054 2.570888 1.512291 3.860581 2.566254 0.000000 1.249505 2.902239 5.690970 1.453106 4.660146 2.497186 3.279552 3.419328 4.547391 3.410730 0.000000 2.913869 1.249700 5.455179 1.451803 4.510665 2.502704 3.472930 3.230152 4.676459 3.787813 2.540546 0.000000 6.306592 6.301778 2.373144 4.234862 1.395922 2.787130 2.466828 2.394461 1.398276 3.858244 5.105489 5.093847 0.000000 2.438207 4.337858 5.371588 2.516654 4.433854 2.840662 3.450129 3.454377 4.410884 3.803481 1.525158 3.857688 4.825626 0.000000 4.372004 2.436466 5.212345 2.518650 4.325573 2.834232 3.532243 3.344606 4.458473 3.979571 3.874434 1.525695 4.791326 5.025813 0.000000 4.659925 4.104414 2.538237 2.712962 2.100461 2.203561 3.475680 1.091037 3.863827 4.770927 3.583120 3.256916 3.353400 3.676813 3.513695 0.000000 6.394084 6.760773 4.511509 4.667983 3.403806 3.416498 2.182584 3.868394 1.094513 2.790588 5.363405 5.557146 2.140413 5.186066 5.266412 4.956616 0.000000 3.816635 4.100676 6.211475 2.798042 4.903982 2.827693 2.179547 4.179863 3.370934 1.105126 3.367661 3.222887 4.562009 4.173917 3.373697 4.957515 3.674360 0.000000 3.640913 4.967191 6.212515 3.128554 4.904165 2.988851 2.180631 4.287814 3.229143 1.107607 3.066048 4.149015 4.458634 3.256309 4.686033 5.115376 3.438859 1.769135 0.000000 5.152797 5.773063 6.195723 4.039445 4.887907 3.471838 2.167790 4.628667 2.679283 1.102691 4.500282 4.768789 4.072023 4.775102 4.732189 5.620038 2.454987 1.790079 1.782487 0.000000 7.378819 7.355948 2.534741 5.321250 2.096171 3.875074 3.479051 3.348108 2.209442 4.772908 6.168627 6.145978 1.090458 5.783685 5.738897 4.192120 2.531259 5.520312 5.371609 4.812546 0.000000 3.175078 4.571399 4.675728 2.791197 3.948212 2.891837 3.759410 3.025002 4.505768 4.473799 2.181920 4.062874 4.589640 1.104444 5.139901 3.029835 5.393090 4.877605 4.107959 5.428706 5.483873 0.000000 3.161383 4.978324 5.199531 2.850472 4.154196 2.714199 2.873311 3.436188 3.679877 3.186882 2.195321 4.287886 4.240511 1.104554 5.232255 3.950978 4.320318 3.812967 2.584997 4.020879 5.145805 1.777942 0.000000 2.535891 4.902243 6.371628 3.425140 5.491914 3.921189 4.442226 4.533646 5.403571 4.570920 2.135339 4.644983 5.859253 1.099681 5.936368 4.667813 6.094892 4.902942 3.827254 5.500182 6.781060 1.799810 1.794598 0.000000 5.007506 3.075939 4.432221 2.924790 3.754093 2.898786 3.758979 2.913553 4.417757 4.559744 4.335574 2.183266 4.420687 5.276498 1.104994 2.929235 5.309936 4.162411 5.297564 5.279152 5.281373 5.162329 5.487929 6.255352 0.000000 4.898301 2.541135 6.180410 3.414775 5.372197 3.916018 4.551143 4.409793 5.481822 4.802944 4.637101 2.133249 5.835883 5.921869 1.099990 4.466975 6.222033 4.026567 5.498413 5.494172 6.746186 6.075725 6.198995 6.754471 1.788148 0.000000 4.667451 3.243458 5.221169 2.741356 4.187939 2.696444 2.930588 3.423906 3.783474 3.242175 4.089096 2.197436 4.326539 5.128487 1.103575 3.906650 4.445067 2.651125 4.113733 3.831099 5.244062 5.360374 5.104995 6.074087 1.779943 1.803551 0.000000 C10H12N2O3 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 0 196.11859999999996 AuxInfo=1/0/N:10,14,15,9,13,8,7,11,12,6,5,4,1,2,3/E:(2,3)(8,9)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27O1O1O1NNC3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;s3;s4;s6;s5s6;s7;s7;s1s4;s2s4;s5s9;s11;s12;s8;s9;s10;s10;s10;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8819128 0.4359377 0.4071313 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= 6555 NPrTT= 33762 LenC2= 6164 LenP2D= 21103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.01D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -722.041457284533 -721.988852933830 0.052604350704 -722.086172053067 -0.097319119238 -718.530527143905 3.555644909162 -721.129287085125 -2.598759941220 -722.255586268733 -1.126299183608 -722.289074086850 -0.033487818117 -722.325340039733 -0.036265952883 -722.475213697623 -0.149873657889 -722.480001111083 -0.004787413460 -722.487237468545 -0.007236357462 -722.487499501458 -0.000262032913 -722.487550235396 -0.000050733938 -722.487553652198 -0.000003416802 -722.487630771702 -0.000077119505 -722.487628006481 0.000002765221 -722.487631177680 -0.000003171198 -722.487631105871 0.000000071809 -722.487631241825 -0.000000135955 -722.487631258485 -0.000000016660 -722.487631260103 -0.000000001618 -722.487631260123 -0.000000000019 -722.487631260113 0.000000000010 -722.487631260 23 7.191911045326e+02 -3.695630451640e+03 1.249264458970e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595578. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.79D-15 1.19D-09 XBig12= 4.92D+02 1.07D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.79D-15 1.19D-09 XBig12= 2.55D+02 3.03D+00. 81 vectors produced by pass 2 Test12= 7.79D-15 1.19D-09 XBig12= 1.97D+00 1.51D-01. 81 vectors produced by pass 3 Test12= 7.79D-15 1.19D-09 XBig12= 8.90D-04 2.72D-03. 58 vectors produced by pass 4 Test12= 7.79D-15 1.19D-09 XBig12= 9.63D-08 2.82D-05. 8 vectors produced by pass 5 Test12= 7.79D-15 1.19D-09 XBig12= 1.77D-11 5.01D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.19D-09 XBig12= 3.85D-15 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 392 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.759 5.806 118.705 -7.637 -14.958 114.544 386.744 41.445 232.478 -53.349 -85.607 243.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1508.100S 2018-01-21T08:18:47.000+01:00 -18.76587 -18.76338 -18.75777 -14.15312 -14.06894 -10.03190 -10.03093 -9.99314 -9.97381 -9.97294 -9.96076 -9.95439 -9.92614 -9.91861 -9.91796 -1.02312 -0.98944 -0.96546 -0.89137 -0.83869 -0.76277 -0.73717 -0.70935 -0.68228 -0.67249 -0.63264 -0.59057 -0.58127 -0.52242 -0.50238 -0.48000 -0.45984 -0.44741 -0.43757 -0.43198 -0.42324 -0.41422 -0.41216 -0.39885 -0.39619 -0.38925 -0.38087 -0.36876 -0.36615 -0.36124 -0.35540 -0.34702 -0.32457 -0.31517 -0.28341 -0.25303 -0.24356 -0.21217 -0.20868 -0.20352 -0.09775 -0.09191 -0.08328 -0.02779 0.02645 0.04700 0.05431 0.08015 0.08423 0.08735 0.09729 0.10642 0.10854 0.12205 0.12568 0.13091 0.13721 0.13993 0.14490 0.14903 0.15395 0.16658 0.17162 0.17654 0.19434 0.20061 0.21542 0.21855 0.22368 0.22805 0.24197 0.25785 0.26902 0.27593 0.28521 0.29310 0.29744 0.30578 0.30920 0.32474 0.33917 0.34997 0.35275 0.37033 0.37305 0.37547 0.39053 0.41242 0.41777 0.42696 0.42945 0.45974 0.48435 0.48907 0.49616 0.52128 0.52414 0.55462 0.55853 0.56586 0.58389 0.59516 0.62433 0.63493 0.63719 0.65694 0.68310 0.70519 0.72135 0.73858 0.77462 0.77996 0.79175 0.81690 0.83759 0.85283 0.85784 0.87969 0.90131 0.92733 0.93707 0.95264 0.96118 0.97741 1.00370 1.01987 1.06735 1.07003 1.08941 1.10242 1.11338 1.12775 1.14579 1.16644 1.20982 1.25168 1.26037 1.27768 1.35203 1.42126 1.50382 1.63124 1.64590 1.67443 22.29274 22.38951 22.41505 22.49002 22.57746 22.58888 22.60343 22.61105 22.64103 22.70565 31.37397 31.52825 41.51713 41.52047 41.52849 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 O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.171384 -0.175922 -0.337271 -0.315673 0.050573 0.296394 0.354290 -0.335340 -0.315696 -0.789386 0.196629 0.196657 -0.228640 -0.770511 -0.772909 0.314274 0.244876 0.247177 0.249200 0.233503 0.285028 0.254641 0.246491 0.269518 0.260618 0.269932 0.242929 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 O O O N N C C C C C C C C C C -0.171384 -0.175922 -0.337271 -0.315673 0.050573 0.296394 0.354290 -0.021065 -0.070820 -0.059506 0.196629 0.196657 0.056388 0.000140 0.000570 0.00000 1.45388402e+00 -1.21416271e+00 1.40715008e+00 1.74759098e+02 5.80649799e+00 1.18705306e+02 -7.63684375e+00 -1.49578288e+01 1.14543777e+02 -9.7225 -7.5005 -0.0001 0.0005 0.0009 6.4724 29.2886 44.7364 59.7427 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 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 27.8804 44.5991 59.3487 64.3607 83.3782 96.5530 110.2608 133.1223 152.3071 179.2018 267.3126 283.6511 330.5793 334.3074 355.1743 393.9018 413.6888 464.1509 471.0359 507.0083 521.8510 535.6909 610.9443 621.0456 628.3323 690.3634 710.0655 761.6968 817.8872 850.7935 858.8013 881.6643 936.4896 962.0626 988.4781 1013.2526 1018.8490 1033.1155 1033.8514 1039.4585 1126.1661 1184.6596 1198.7817 1201.8863 1209.5886 1268.2669 1280.7727 1293.9150 1378.5091 1381.6063 1409.7151 1431.0181 1444.6288 1447.6609 1456.7215 1459.7729 1461.5907 1465.1424 1475.7599 1515.8748 1613.8577 1620.4668 1676.2409 2976.9749 2998.5197 2999.1735 3051.8215 3084.0387 3086.5644 3095.5980 3131.2618 3133.2964 3156.2450 3200.7293 3214.8937 2.7880 2.0873 1.8594 3.1007 2.4442 1.9505 2.7776 3.4510 1.0436 5.1500 4.6175 4.1850 5.4094 4.3716 3.4121 5.3726 4.9641 6.3662 3.4622 3.5173 4.0497 2.8441 3.4016 4.2448 4.1488 6.6153 3.6114 4.4532 1.3680 5.6479 1.6266 3.8411 1.3129 1.8341 1.6698 1.7981 2.3869 1.8330 1.7446 1.5559 1.5943 3.9237 4.5298 5.0899 2.1384 1.9557 2.4424 6.8793 1.2184 1.2117 1.2102 2.7735 1.0691 1.0851 1.1235 1.0671 1.2709 1.0710 2.7717 3.3922 8.4278 7.2718 9.7197 1.0401 1.0372 1.0372 1.0942 1.0971 1.0971 1.0992 1.1002 1.1001 1.0913 1.0939 1.0963 0.0013 0.0024 0.0039 0.0076 0.0100 0.0107 0.0199 0.0360 0.0143 0.0974 0.1944 0.1984 0.3483 0.2879 0.2536 0.4911 0.5005 0.8081 0.4526 0.5327 0.6498 0.4809 0.7481 0.9646 0.9651 1.8576 1.0728 1.5223 0.5392 2.4087 0.7068 1.7592 0.6784 1.0002 0.9613 1.0877 1.4598 1.1527 1.0987 0.9905 1.1913 3.2444 3.8354 4.3320 1.8434 1.8535 2.3605 6.7859 1.3641 1.3627 1.4170 3.3463 1.3146 1.3398 1.4047 1.3398 1.5997 1.3546 3.5565 4.5926 12.9328 11.2506 16.0907 5.4309 5.4944 5.4967 6.0043 6.1479 6.1583 6.2061 6.3558 6.3632 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