Gaussian 09 GINC-KIMIK2023 CBGUSER 000084037 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.08859999999993 0 1 AuxInfo=1/0/N:13,14,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,11.1,12.1/rA:26OOO1O1NNNNCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s1;s2;s5;s6;s3s6s9;s4s5s10;s1s9;s2s10;s9;s10;s5;s6;s13;s13;s14;s14;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7801.inp" -scrdir="/scratch/" chk=000084037.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000084037 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 13 13 14 14 7 13 8 14 11 12 9 12 17 10 11 18 23 24 25 26 11 13 15 12 14 16 19 20 21 22 1.4556 1.4178 1.4555 1.4176 1.2287 1.2286 1.4555 1.3866 1.0158 1.4555 1.3866 1.0157 1.0189 1.0189 1.0188 1.0188 1.5226 1.5202 1.0962 1.5228 1.5202 1.0963 1.0974 1.0973 1.0974 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 9 12 10 10 11 1 1 23 2 2 25 5 5 5 11 11 13 6 6 6 12 12 14 3 3 6 4 4 5 1 1 1 9 9 19 2 2 2 10 10 21 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 12 17 17 11 18 18 23 24 24 25 26 26 11 13 15 13 15 15 12 14 16 14 16 16 6 9 9 5 10 10 9 19 20 19 20 20 10 21 22 21 22 22 107.6018 107.6114 121.9201 118.8203 117.6808 121.9204 118.8149 117.6869 100.4877 100.4874 106.5858 100.4927 100.4965 106.5933 106.8349 111.2687 108.0778 111.9541 108.3473 110.1994 106.8313 111.2823 108.0818 111.942 108.3411 110.2035 123.2009 123.4399 113.0733 123.2066 123.4368 113.0705 108.7651 109.4537 109.7944 109.7956 110.2864 108.7338 108.7663 109.4604 109.7978 109.7843 110.2926 108.7276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 13 13 7 7 7 14 14 8 8 8 12 12 12 17 17 17 9 9 17 17 11 11 11 18 18 18 10 10 18 18 1 2 5 5 13 13 15 15 5 5 5 11 11 11 15 15 15 6 6 14 14 16 16 6 6 6 12 12 12 16 16 16 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 7 7 13 13 13 8 8 14 14 14 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 23 25 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 23 24 9 19 20 25 26 10 21 22 11 13 15 11 13 15 4 10 4 10 12 14 16 12 14 16 3 9 3 9 24 26 3 6 3 6 3 6 1 19 20 1 19 20 1 19 20 4 5 4 5 4 5 2 21 22 2 21 22 2 21 22 -125.3714 125.3902 179.9988 -60.0452 59.2382 -125.3649 125.3851 -179.9971 -60.0501 59.232 -51.1092 -173.5843 65.296 143.5544 21.0792 -100.0404 -163.7805 10.2601 1.7152 175.7559 -51.1045 -173.5707 65.2936 143.5542 21.088 -100.0477 -163.7854 10.2579 1.7136 175.7569 -104.376 -104.3896 -146.9172 39.0559 -24.8723 161.1008 96.8568 -77.1701 59.0068 -60.7369 179.4639 -60.4644 179.7919 59.9927 178.8761 59.1325 -60.6667 -146.9247 39.0505 -24.8726 161.1026 96.8497 -77.1751 58.9906 -60.7551 179.4565 -60.4772 179.777 59.9886 178.8765 59.1308 -60.6576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5363 LenP2D= 18201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.62D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00499 0.00531 0.00560 0.00577 0.00707 0.01087 0.01118 0.01330 0.01348 0.01458 0.02219 0.03595 0.04001 0.04544 0.05093 0.05377 0.05578 0.05662 0.05721 0.05726 0.05944 0.06448 0.06966 0.07404 0.11056 0.11171 0.12144 0.12372 0.12868 0.13515 0.14223 0.15567 0.15678 0.15995 0.16030 0.17669 0.19074 0.20262 0.22037 0.22434 0.23319 0.23835 0.24999 0.25021 0.27360 0.28741 0.29131 0.30351 0.32084 0.33618 0.33784 0.33970 0.33991 0.34014 0.34124 0.34744 0.35199 0.37523 0.38652 0.42561 0.42815 0.44403 0.44486 0.44523 0.44525 0.44612 0.45027 0.45210 0.48295 0.86262 0.91660 RFO step: Lambda=-3.62956029D-07. 1 2 3 0.00202414 0.00000230 0.00000000 0.00001828 0.00001822 0.00001822 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.83070 2.78948 2.83070 2.78948 2.38943 2.38943 2.79564 2.60274 1.93537 2.79569 2.60271 1.93538 1.96042 1.95633 1.96042 1.95633 2.93834 2.89940 2.10388 2.93835 2.89940 2.10385 2.09129 2.08707 2.09129 2.08707 1.87389 1.87390 2.14582 2.04723 2.07051 2.14586 2.04726 2.07045 1.81701 1.80449 1.90736 1.81702 1.80448 1.90736 1.92424 1.93448 1.91608 1.96039 1.85999 1.86598 1.92452 1.93443 1.91613 1.96047 1.85967 1.86595 2.16972 2.15557 1.95771 2.16976 2.15556 1.95775 1.85939 1.90827 1.92453 1.95137 1.89880 1.92067 1.85936 1.90830 1.92455 1.95139 1.89877 1.92067 -1.90698 2.38312 3.07511 -1.09648 1.01745 -1.90715 2.38295 3.07510 -1.09648 1.01748 -0.73103 -2.91272 1.31297 2.19579 0.01410 -2.04340 -3.13220 -0.00675 0.22688 -2.93085 -0.72998 -2.91193 1.31381 2.19689 0.01494 -2.04250 -3.12949 -0.00783 0.22953 -2.93200 -1.91866 -1.91866 -2.44319 0.71815 -0.27637 2.88497 1.76150 -1.36035 0.71995 -1.36383 2.79451 -1.44118 2.75822 0.63338 2.80773 0.72395 -1.40090 -2.44036 0.71721 -0.27335 2.88422 1.76432 -1.36129 0.72022 -1.36359 2.79476 -1.44128 2.75810 0.63327 2.80800 0.72420 -1.40064 -0.00004 0.00012 -0.00004 0.00011 -0.00004 -0.00005 -0.00001 -0.00006 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00004 0.00001 -0.00003 0.00007 0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00003 0.00004 0.00000 0.00001 0.00003 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 -0.00003 0.00004 -0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00004 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00005 0.00004 -0.00004 0.00004 -0.00005 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00006 0.00009 0.00006 0.00009 0.00004 0.00004 -0.00027 -0.00029 -0.00011 -0.00029 -0.00027 -0.00011 0.00000 -0.00007 0.00000 -0.00007 -0.00010 -0.00020 0.00003 -0.00011 -0.00019 0.00005 -0.00003 -0.00003 -0.00003 -0.00003 -0.00006 -0.00007 0.00020 0.00024 -0.00036 0.00018 0.00023 -0.00032 0.00008 -0.00007 -0.00007 0.00008 -0.00007 -0.00007 0.00038 -0.00003 0.00039 -0.00034 -0.00011 -0.00031 0.00025 0.00000 0.00037 -0.00038 0.00005 -0.00029 0.00003 -0.00033 0.00030 0.00001 -0.00033 0.00028 -0.00024 -0.00009 0.00009 0.00012 -0.00006 0.00018 -0.00023 -0.00010 0.00008 0.00011 -0.00004 0.00018 0.00123 0.00130 -0.00085 -0.00091 -0.00069 0.00130 0.00138 -0.00087 -0.00093 -0.00072 0.00145 0.00164 0.00179 0.00257 0.00275 0.00291 0.00125 0.00000 0.00011 -0.00113 0.00093 0.00125 0.00138 0.00204 0.00235 0.00248 -0.00006 0.00053 -0.00118 -0.00059 0.00007 0.00007 -0.00102 -0.00162 -0.00103 -0.00163 -0.00164 -0.00224 0.00062 0.00082 0.00055 0.00040 0.00060 0.00034 0.00089 0.00108 0.00082 -0.00239 -0.00116 -0.00249 -0.00125 -0.00300 -0.00177 0.00049 0.00070 0.00044 0.00045 0.00066 0.00040 0.00076 0.00097 0.00070 -0.00024 0.00054 -0.00024 0.00054 -0.00008 -0.00009 -0.00012 0.00002 0.00006 -0.00014 0.00004 0.00005 0.00010 0.00009 0.00010 0.00009 0.00048 0.00037 -0.00007 0.00048 0.00037 -0.00005 -0.00009 0.00000 -0.00009 0.00000 -0.00006 -0.00006 -0.00003 -0.00011 0.00032 -0.00005 -0.00013 0.00036 0.00021 -0.00014 -0.00019 0.00021 -0.00014 -0.00019 0.00001 0.00019 -0.00010 0.00006 -0.00031 0.00013 -0.00014 0.00022 -0.00012 0.00002 -0.00013 0.00015 0.00013 -0.00001 -0.00011 0.00011 0.00000 -0.00013 0.00017 -0.00031 -0.00023 0.00019 -0.00011 0.00027 0.00018 -0.00032 -0.00023 0.00018 -0.00009 0.00027 -0.00105 -0.00087 0.00386 0.00402 0.00401 -0.00095 -0.00077 0.00385 0.00400 0.00398 0.00012 -0.00011 -0.00032 0.00115 0.00093 0.00072 0.00116 -0.00046 0.00016 -0.00146 -0.00047 -0.00055 -0.00079 0.00053 0.00045 0.00022 -0.00036 0.00015 -0.00132 -0.00081 0.00013 0.00013 0.00066 0.00015 0.00096 0.00045 0.00096 0.00045 -0.00081 -0.00065 -0.00104 -0.00101 -0.00085 -0.00124 -0.00074 -0.00058 -0.00097 -0.00092 0.00068 -0.00073 0.00087 -0.00062 0.00098 -0.00096 -0.00079 -0.00118 -0.00095 -0.00078 -0.00117 -0.00089 -0.00072 -0.00111 -0.00018 0.00063 -0.00018 0.00063 -0.00004 -0.00005 -0.00039 -0.00027 -0.00005 -0.00043 -0.00023 -0.00006 0.00010 0.00002 0.00010 0.00002 0.00039 0.00017 -0.00003 0.00038 0.00018 0.00000 -0.00013 -0.00004 -0.00013 -0.00003 -0.00012 -0.00013 0.00026 0.00014 -0.00001 0.00022 0.00011 0.00006 0.00030 -0.00021 -0.00026 0.00028 -0.00020 -0.00026 0.00042 0.00015 0.00029 -0.00031 -0.00041 -0.00017 0.00014 0.00020 0.00024 -0.00039 -0.00007 -0.00014 0.00014 -0.00037 0.00025 0.00010 -0.00036 0.00022 -0.00007 -0.00040 -0.00014 0.00031 -0.00017 0.00045 -0.00005 -0.00043 -0.00015 0.00029 -0.00014 0.00045 0.00018 0.00043 0.00300 0.00311 0.00332 0.00035 0.00060 0.00298 0.00307 0.00325 0.00155 0.00154 0.00148 0.00368 0.00366 0.00360 0.00241 -0.00046 0.00024 -0.00263 0.00045 0.00070 0.00059 0.00254 0.00279 0.00268 -0.00042 0.00069 -0.00254 -0.00144 0.00020 0.00020 -0.00037 -0.00146 -0.00008 -0.00118 -0.00070 -0.00180 -0.00018 0.00018 -0.00048 -0.00062 -0.00026 -0.00091 0.00014 0.00050 -0.00015 -0.00331 -0.00047 -0.00322 -0.00039 -0.00364 -0.00080 -0.00046 -0.00008 -0.00073 -0.00051 -0.00012 -0.00078 -0.00013 0.00025 -0.00041 2.83052 2.79011 2.83052 2.79011 2.38938 2.38938 2.79525 2.60247 1.93532 2.79525 2.60247 1.93532 1.96052 1.95636 1.96052 1.95636 2.93873 2.89958 2.10385 2.93873 2.89958 2.10385 2.09116 2.08704 2.09116 2.08703 1.87377 1.87377 2.14608 2.04737 2.07050 2.14608 2.04737 2.07051 1.81730 1.80428 1.90711 1.81730 1.80428 1.90711 1.92467 1.93463 1.91637 1.96008 1.85958 1.86581 1.92465 1.93463 1.91637 1.96008 1.85960 1.86581 2.16986 2.15520 1.95796 2.16986 2.15520 1.95796 1.85931 1.90787 1.92439 1.95169 1.89863 1.92112 1.85931 1.90787 1.92439 1.95168 1.89864 1.92112 -1.90680 2.38355 3.07811 -1.09337 1.02077 -1.90679 2.38355 3.07808 -1.09341 1.02073 -0.72948 -2.91118 1.31445 2.19947 0.01776 -2.03979 -3.12979 -0.00720 0.22713 -2.93348 -0.72953 -2.91123 1.31440 2.19943 0.01773 -2.03982 -3.12990 -0.00714 0.22699 -2.93344 -1.91846 -1.91846 -2.44355 0.71669 -0.27645 2.88380 1.76080 -1.36214 0.71977 -1.36366 2.79403 -1.44180 2.75796 0.63247 2.80787 0.72445 -1.40104 -2.44367 0.71674 -0.27658 2.88384 1.76068 -1.36209 0.71976 -1.36366 2.79403 -1.44178 2.75798 0.63248 2.80787 0.72444 -1.40105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000027 0.006702 0.002024 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.716888e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 13 13 14 14 7 13 8 14 11 12 9 12 17 10 11 18 23 24 25 26 11 13 15 12 14 16 19 20 21 22 1.4979 1.4761 1.4979 1.4761 1.2644 1.2644 1.4794 1.3773 1.0242 1.4794 1.3773 1.0242 1.0374 1.0352 1.0374 1.0352 1.5549 1.5343 1.1133 1.5549 1.5343 1.1133 1.1067 1.1044 1.1067 1.1044 -DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 9 9 12 10 10 11 1 1 23 2 2 25 5 5 5 11 11 13 6 6 6 12 12 14 3 3 6 4 4 5 1 1 1 9 9 19 2 2 2 10 10 21 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 12 17 17 11 18 18 23 24 24 25 26 26 11 13 15 13 15 15 12 14 16 14 16 16 6 9 9 5 10 10 9 19 20 19 20 20 10 21 22 21 22 22 107.3658 107.3665 122.9464 117.2974 118.6317 122.9488 117.2995 118.6278 104.1067 103.3894 109.2839 104.1074 103.3893 109.2839 110.2511 110.8378 109.7834 112.3221 106.5697 106.913 110.2666 110.8347 109.7859 112.3266 106.551 106.911 124.316 123.5051 112.1685 124.3182 123.5044 112.1705 106.5349 109.336 110.2677 111.8054 108.7931 110.0463 106.5335 109.3374 110.2683 111.8063 108.7916 110.0464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 13 13 7 7 7 14 14 8 8 8 12 12 12 17 17 17 9 9 17 17 11 11 11 18 18 18 10 10 18 18 1 2 5 5 13 13 15 15 5 5 5 11 11 11 15 15 15 6 6 14 14 16 16 6 6 6 12 12 12 16 16 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 7 7 13 13 13 8 8 14 14 14 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 23 25 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 14 14 23 24 9 19 20 25 26 10 21 22 11 13 15 11 13 15 4 10 4 10 12 14 16 12 14 16 3 9 3 9 24 26 3 6 3 6 3 6 1 19 20 1 19 20 1 19 20 4 5 4 5 4 5 2 21 22 2 21 22 2 21 -109.2617 136.5427 176.191 -62.8238 58.2957 -109.2715 136.5327 176.1901 -62.8237 58.2972 -41.8849 -166.8864 75.2278 125.8093 0.8078 -117.078 -179.462 -0.3866 12.9993 -167.9253 -41.8248 -166.841 75.2759 125.8725 0.8563 -117.0268 -179.3064 -0.4487 13.1511 -167.9912 -109.931 -109.9312 -139.9844 41.1471 -15.8347 165.2967 100.9265 -77.9421 41.2501 -78.1419 160.1136 -82.5734 158.0346 36.2901 160.8711 41.479 -80.2654 -139.8225 41.0933 -15.662 165.2538 101.0879 -77.9963 41.2655 -78.1278 160.1282 -82.5792 158.0275 36.2835 160.8867 41.4933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.08859999999993 AuxInfo=1/0/N:13,14,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,11.1,12.1/rA:26OOO1O1NNNNCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s1;s2;s5;s6;s3s6s9;s4s5s10;s1s9;s2s10;s9;s10;s5;s6;s13;s13;s14;s14;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.989694 0.000000 3.047085 4.979882 0.000000 4.979887 3.046992 5.294106 0.000000 2.835116 4.021878 3.500886 2.301734 0.000000 4.021986 2.835131 2.301704 3.500966 2.644967 0.000000 1.455614 7.418315 4.123856 6.295119 4.172245 5.434893 0.000000 7.418192 1.455550 6.295146 4.123633 5.434707 4.172302 8.833979 0.000000 2.389084 4.720704 2.426854 3.609049 1.455519 2.428073 3.674149 6.160259 0.000000 4.720866 2.388920 3.609074 2.426950 2.428184 1.455541 6.160439 3.674043 2.767845 0.000000 2.899459 4.097878 1.228656 4.090726 2.391745 1.386556 4.230417 5.488471 1.522581 2.485022 0.000000 4.097894 2.899359 4.090748 1.228621 1.386557 2.391850 5.488466 4.230253 2.485000 1.522757 2.875771 0.000000 1.417780 6.024725 2.842164 4.754935 2.456571 3.736055 2.318849 7.479876 1.520184 4.260990 2.521885 3.770086 0.000000 6.024821 1.417571 4.755122 2.841985 3.736016 2.456775 7.480028 2.318772 4.260961 1.520166 3.770232 2.521836 5.724871 0.000000 3.341685 5.116840 2.977232 3.862144 2.076135 2.816634 4.472067 6.492349 1.096176 2.853323 2.137893 2.800121 2.159475 4.361335 0.000000 5.117067 3.341621 3.862298 2.977259 2.816747 2.076278 6.492535 4.472098 2.853361 1.096275 2.800234 2.138039 4.361375 2.159585 2.508888 0.000000 2.797836 4.726982 4.267199 2.534712 1.015761 3.633506 3.933086 6.090735 2.139096 3.363477 3.270482 2.064667 2.584420 4.561097 2.724704 3.724875 0.000000 4.727061 2.797867 2.534707 4.267214 3.633439 1.015702 6.090946 3.933209 3.363327 2.139012 2.064683 3.270514 4.561147 2.584647 3.724747 2.724787 4.601879 0.000000 2.061750 6.634614 3.912839 4.871429 2.718871 4.552695 2.550644 8.078522 2.155291 4.799607 3.468957 4.068706 1.097424 6.271640 2.487768 4.797549 2.500441 5.457106 0.000000 2.065839 6.685964 2.679741 5.687424 3.404247 4.121469 2.548817 8.126360 2.161381 4.831627 2.774872 4.618415 1.097251 6.304202 2.504905 4.800073 3.653098 4.816603 1.783753 0.000000 6.634806 2.061639 4.871728 3.912606 4.552636 2.719083 8.078794 2.550737 4.799562 2.155119 4.068915 3.468871 6.271706 1.097407 4.797475 2.487673 5.457048 2.500786 6.906198 6.696474 0.000000 6.685964 2.065660 5.687549 2.679496 4.121389 3.404399 8.126371 2.548753 4.831560 2.161404 4.618490 2.774782 6.304088 1.097197 4.800007 2.505008 4.816481 3.653266 6.696285 6.952687 1.783627 0.000000 1.922713 7.586514 4.028466 6.850222 4.755510 5.584996 1.018871 8.965426 4.171736 6.502294 4.383540 5.986126 2.946451 7.749383 5.026993 6.903738 4.651694 6.095618 3.423267 2.966903 8.268788 8.495383 0.000000 1.922714 7.553897 4.869466 6.254513 4.337783 5.889957 1.018879 8.934945 4.171837 6.486636 4.819790 5.615257 2.946576 7.732421 5.020572 6.906691 3.896074 6.578099 2.964870 3.420844 8.432257 8.311591 1.633667 0.000000 7.586222 1.922667 6.850091 4.028209 5.584711 4.755462 8.965246 1.018784 6.502001 4.171586 5.985992 4.383293 7.749066 2.946291 6.903429 5.026958 6.095297 4.651694 8.268331 8.495200 3.423249 2.966777 9.133473 8.950401 0.000000 7.553936 1.922735 6.254622 4.869338 5.889868 4.337867 8.935162 1.018811 6.486534 4.171719 5.615348 4.819706 7.732424 2.946481 6.906553 5.020575 6.578017 3.896220 8.432141 8.311728 2.964925 3.420718 8.950800 9.062946 1.633623 0.000000 1.3581732 0.3574607 0.3272460 -14.03345 -14.02733 -14.02732 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0.92168 0.93240 0.93471 0.93649 0.95506 1.02795 1.03533 1.09975 1.10593 1.12179 1.13121 1.16754 1.17583 1.23017 1.27292 1.30483 1.34966 1.36031 1.44445 1.58246 1.68175 1.69341 1.74764 1.75447 22.39298 22.46310 22.52413 22.56217 22.60424 22.63905 31.40107 31.40197 31.46876 31.52892 41.49965 41.50197 41.56605 41.56848 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 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 -18.78986 -18.78986 -18.73722 -18.73721 -14.03346 -14.03345 -14.02733 -14.02732 -10.00392 -10.00391 -9.96336 -9.96334 -9.95149 -9.95147 -0.99446 -0.99321 -0.97459 -0.96634 -0.88452 -0.84819 -0.77578 -0.77483 -0.70370 -0.68145 -0.61693 -0.58773 -0.54719 -0.51023 -0.49583 -0.49298 -0.47159 -0.47016 -0.46501 -0.45747 -0.43002 -0.42356 -0.39901 -0.39091 -0.38346 -0.38031 -0.36031 -0.34872 -0.34424 -0.33789 -0.32808 -0.32236 -0.23678 -0.23562 -0.21796 -0.21493 -0.21431 -0.21392 -0.20701 -0.19445 -0.02966 -0.02292 0.01883 0.02868 0.05706 0.05939 0.06944 0.08236 0.08714 0.09027 0.10133 0.11887 0.12812 0.13228 0.14125 0.14359 0.15317 0.17801 0.18452 0.18952 0.19616 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 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-0.0018 2.2419 -11.2684 9.0265 15.3037 0.0022 -0.0018 -0.0050 -0.0052 14.9800 0.0034 0.0021 71.7120 0.0019 -0.0017 8.5499 5.6732 -3304.7222 -717.4423 -330.4852 -46.8488 -0.0157 90.0901 -0.0059 0.0126 -0.0036 -617.9666 -361.4849 -160.5204 -0.0148 0.0092 8.4545 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 0 192.08859999999993 AuxInfo=1/0/N:13,14,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,11.1,12.1/rA:26OOO1O1NNNNCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s1;s2;s5;s6;s3s6s9;s4s5s10;s1s9;s2s10;s9;s10;s5;s6;s13;s13;s14;s14;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.001516 0.000000 3.404454 4.686376 0.000000 4.685850 3.402910 5.329002 0.000000 2.669418 4.225184 3.595054 2.336552 0.000000 4.225490 2.669459 2.336510 3.594538 2.752806 0.000000 1.497942 7.427030 4.361207 6.104995 4.120163 5.611105 0.000000 7.427016 1.497942 6.105460 4.359770 5.610841 4.120169 8.837547 0.000000 2.412917 4.707921 2.487387 3.688408 1.479390 2.435325 3.738013 6.189070 0.000000 4.708142 2.412893 3.688409 2.487386 2.435375 1.479413 6.189270 3.738003 2.775769 0.000000 3.165776 3.906805 1.264432 4.150203 2.489729 1.377292 4.433836 5.388483 1.554903 2.510386 0.000000 3.907162 3.165891 4.150979 1.264434 1.377311 2.489987 5.388840 4.433952 2.510353 1.554909 2.933903 0.000000 1.476129 6.015162 2.878817 4.805207 2.481436 3.768937 2.396398 7.502962 1.534298 4.279958 2.565935 3.783747 0.000000 6.015337 1.476132 4.805252 2.878486 3.768929 2.481406 7.503131 2.396411 4.279915 1.534295 3.783642 2.566004 5.752424 0.000000 3.343026 5.172859 3.046911 4.101512 2.131435 2.814074 4.517354 6.607745 1.113324 2.938554 2.155127 2.933145 2.141831 4.460914 0.000000 5.173148 3.343020 4.101103 3.047672 2.814298 2.131476 6.608003 4.517350 2.938754 1.113309 2.933549 2.154870 4.461099 2.141791 2.666080 0.000000 2.300902 4.916721 4.214234 2.594319 1.024155 3.675646 3.629439 6.241437 2.151090 3.382190 3.270551 2.073093 2.549315 4.591176 2.864193 3.794776 0.000000 4.917420 2.301387 2.594417 4.213754 3.675884 1.024157 6.242093 3.629738 3.382220 2.151135 2.073038 3.271165 4.591329 2.549309 3.794463 2.863985 4.535293 0.000000 2.117886 6.833306 3.897517 5.177298 2.914185 4.614155 2.648234 8.304239 2.200046 4.892323 3.506701 4.258703 1.106663 6.400509 2.387456 4.888570 2.815000 5.514119 0.000000 2.127958 6.411561 2.454032 5.699083 3.400347 3.980582 2.622445 7.906364 2.160006 4.791918 2.625155 4.589388 1.104430 6.236501 2.598625 4.948713 3.595329 4.667663 1.811734 0.000000 6.833473 2.117905 5.176859 3.897554 4.614219 2.914040 8.304381 2.648269 4.892322 2.200054 4.258687 3.506742 6.400514 1.106662 4.888467 2.387504 5.514082 2.814526 7.034014 6.768245 0.000000 6.411795 2.127967 5.699297 2.454124 3.980649 3.400355 7.906611 2.622484 4.791912 2.159982 4.589291 2.625184 6.236564 1.104430 4.948512 2.598457 4.667692 3.595451 6.768314 6.865092 1.811734 0.000000 2.019294 7.470307 4.215789 6.580006 4.663587 5.721894 1.037409 8.850778 4.187954 6.492026 4.536999 5.833163 2.955409 7.724513 5.047161 7.009422 4.274557 6.205167 3.452721 2.887865 8.503738 8.218470 0.000000 2.008426 7.782118 5.220935 6.145877 4.405002 6.215536 1.035248 9.134348 4.344205 6.626398 5.155811 5.622571 3.131097 7.876358 5.143219 7.086776 3.702013 6.861191 3.215720 3.568823 8.758454 8.157373 1.690359 0.000000 7.470291 2.019302 6.580786 4.214140 5.721631 4.663668 8.850789 1.037409 6.491834 4.188000 5.832757 4.537194 7.724359 2.955505 7.009168 5.047184 6.204472 4.275081 8.503633 8.218233 3.452828 2.888034 8.873632 9.034921 0.000000 7.782047 2.008424 6.146283 5.219328 6.215200 4.404947 9.134286 1.035248 6.626128 4.344154 5.622134 5.155936 7.876107 3.131053 7.086473 5.143195 6.860394 3.702229 8.758227 8.157029 3.215650 3.568823 9.034845 9.487791 1.690359 0.000000 1.2326198 0.3599653 0.3241381 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= 158 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5364 LenP2D= 18126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.78D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -754.440855718721 -754.241376207921 0.199479510800 -754.625283875607 -0.383907667686 -754.676574474791 -0.051290599184 -754.699012048941 -0.022437574150 -754.701559918459 -0.002547869518 -754.701643616794 -0.000083698335 -754.701657294153 -0.000013677359 -754.701658503096 -0.000001208943 -754.701771800914 -0.000113297818 -754.701771971935 -0.000000171021 -754.701771889211 0.000000082724 -754.701772030563 -0.000000141352 -754.701772036599 -0.000000006036 -754.701772036783 -0.000000000184 -754.701772036846 -0.000000000063 -754.701772036849 -0.000000000003 -754.701772037 17 7.524963361397e+02 -3.702931365931e+03 1.229224476912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.83525506e-05 -1.40093343e-04 -1.00331710e-01 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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.027279506 -0.000095851 0.014341190 -0.027290120 0.000103015 0.014477104 -0.028379020 0.039819255 0.012834978 0.028394733 -0.039859092 0.012840948 0.009801240 -0.010450622 0.000367786 -0.009768268 0.010379667 0.000337397 -0.010089672 -0.001207742 0.002337056 0.010106821 0.001216571 0.002259481 0.001920268 -0.003432258 0.014529662 -0.001988593 0.003317376 0.014498144 0.028058343 -0.011490780 -0.015969582 -0.028060529 0.011608627 -0.016012233 0.001174615 0.002808961 -0.024212332 -0.001197063 -0.002740042 -0.024315642 -0.005684958 0.003990925 -0.011954029 0.005694654 -0.003982896 -0.011888142 -0.001048468 -0.005033110 0.003908576 0.001058413 0.005082360 0.003924816 -0.003709381 -0.007020119 -0.006412237 -0.001235721 0.004264697 -0.005068261 0.003728645 0.007039162 -0.006412016 0.001239941 -0.004299168 -0.005091223 -0.011271821 0.014155171 0.006620364 -0.008433307 -0.015200541 0.008682910 0.011275205 -0.014209338 0.006661617 0.008424538 0.015235773 0.008713667 0.039859092 0.013355298 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -754.726464686765 -754.726486263144 -0.000021576379 -754.726485213417 0.000001049727 -754.726486696478 -0.000001483060 -754.726486700179 -0.000000003701 -754.726486731642 -0.000000031463 -754.726486733281 -0.000000001640 -754.726486733358 -0.000000000077 -754.726486733364 -0.000000000006 -754.726486733 9 7.514378649650e+02 -3.672698517492e+03 1.214792378222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 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 -18.800583 -18.800557 -18.741528 -18.741526 -14.038129 -14.038106 -14.035707 -14.035692 -10.009199 -10.009188 -9.970365 -9.970349 -9.955292 -9.955281 -0.970936 -0.968048 -0.957295 -0.949654 -0.876258 -0.845496 -0.765422 -0.764829 -0.704146 -0.683228 -0.609325 -0.589303 -0.552874 -0.510160 -0.492885 -0.483136 -0.466637 -0.462356 -0.457818 -0.452193 -0.429550 -0.422578 -0.388961 -0.387954 -0.375935 -0.370895 -0.353947 -0.347909 -0.347235 -0.336143 -0.330452 -0.322713 -0.239792 -0.237228 -0.235585 -0.232421 -0.207685 -0.207280 -0.203164 -0.201038 -0.040060 -0.027903 -0.007356 0.001712 0.047987 0.048317 0.066274 0.070653 0.085921 0.094680 0.100561 0.114915 0.115775 0.124776 0.125204 0.127245 0.147771 0.166021 0.169382 0.169850 0.183847 0.196677 0.206641 0.220313 0.222884 0.255820 0.276666 0.291220 0.292504 0.303783 0.312352 0.330260 0.345166 0.347476 0.371453 0.376900 0.385807 0.394550 0.402940 0.408581 0.428756 0.431670 0.450586 0.456930 0.471825 0.493737 0.507622 0.514212 0.520578 0.531312 0.552672 0.580805 0.595177 0.610706 0.628807 0.669247 0.677074 0.703148 0.705263 0.707578 0.738495 0.756635 0.761920 0.803309 0.803715 0.840106 0.863581 0.866955 0.867776 0.889375 0.891592 0.893138 0.911480 0.924247 0.936877 0.956837 0.971004 1.004359 1.028447 1.081635 1.086151 1.116042 1.121323 1.146934 1.155726 1.191229 1.288986 1.292208 1.319388 1.329931 1.399933 1.518397 1.656775 1.666178 1.711114 1.712329 22.374267 22.449420 22.517226 22.553860 22.593292 22.628374 31.380952 31.382323 31.466349 31.505220 41.473101 41.473262 41.544220 41.556312 29.119329 29.119329 29.117648 29.117755 22.050476 22.050476 22.044874 22.045286 15.957124 15.958196 15.956457 15.958136 15.957496 15.957980 2.345620 2.426638 2.422536 2.549807 2.139966 2.041955 2.042174 2.004915 1.961465 1.755340 1.571108 1.764056 1.799122 1.577118 1.374222 1.208941 1.378086 1.373685 1.637535 1.538421 1.698545 1.591308 1.426017 1.612694 1.877429 1.877728 1.922184 1.953614 1.635918 1.847719 1.888703 1.774843 2.077172 2.093881 2.171327 2.219674 2.142970 2.139742 2.182205 2.261988 2.113662 2.220103 2.687424 2.869835 1.494764 1.448595 1.427707 1.639679 1.824633 1.678575 1.462395 1.672845 1.689073 1.335228 1.493212 1.517266 1.813113 1.599501 2.057763 1.538560 1.313086 1.519323 1.230525 1.925423 1.869347 1.972774 1.985495 1.607987 2.359375 1.668869 1.927006 2.204969 1.561482 2.005982 1.510620 1.822747 2.078641 1.991893 2.012633 1.719665 2.061135 2.319192 2.082231 1.941913 2.228238 3.005607 2.266385 3.428235 2.256229 1.837222 2.371274 1.902770 2.212908 2.060521 2.134411 2.602998 2.331100 2.472118 2.405162 2.451394 2.434138 2.763601 2.532345 2.716032 2.763416 2.632829 2.856820 2.810750 2.943874 2.998262 3.058998 2.787467 2.836153 2.770782 2.991246 2.877302 2.884803 2.787496 2.951626 2.755774 3.066612 2.830013 3.013410 2.970814 3.006083 2.993121 3.110747 3.062220 3.295269 3.333064 3.587970 3.826143 5.102217 5.095396 5.099234 4.897733 57.413047 57.402486 57.401432 57.405089 57.378808 57.387308 80.073914 80.074115 80.074596 80.071570 105.846965 105.846736 105.845377 105.843560 7.514378649650D+02 PT1501.200S 2017-06-14T22:38:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N N N N C C C C C C H H H H H H H H H H H H -0.280354 -0.280293 -0.230214 -0.230187 -0.373948 -0.373948 -0.450289 -0.450290 -0.197610 -0.197639 0.210298 0.210291 -0.310535 -0.310527 0.261026 0.260968 0.331656 0.331647 0.203011 0.236599 0.202985 0.236615 0.306831 0.293534 0.306836 0.293539 0.00000 -14.03811 -14.03571 -14.03569 -10.00920 -10.00919 -9.97037 -9.97035 -9.95529 -9.95528 -0.97094 -0.96805 -0.95729 -0.94965 -0.87626 -0.84550 -0.76542 -0.76483 -0.70415 -0.68323 -0.60933 -0.58930 -0.55287 -0.51016 -0.49288 -0.48314 -0.46664 -0.46236 -0.45782 -0.45219 -0.42955 -0.42258 -0.38896 -0.38795 -0.37593 -0.37089 -0.35395 -0.34791 -0.34724 -0.33614 -0.33045 -0.32271 -0.23979 -0.23723 -0.23558 -0.23242 -0.20769 -0.20728 -0.20316 -0.20104 -0.04006 -0.02790 -0.00736 0.00171 0.04799 0.04832 0.06627 0.07065 0.08592 0.09468 0.10056 0.11491 0.11577 0.12478 0.12520 0.12725 0.14777 0.16602 0.16938 0.16985 0.18385 0.19668 0.20664 0.22031 0.22288 0.25582 0.27667 0.29122 0.29250 0.30378 0.31235 0.33026 0.34517 0.34748 0.37145 0.37690 0.38581 0.39455 0.40294 0.40858 0.42876 0.43167 0.45059 0.45693 0.47182 0.49374 0.50762 0.51421 0.52058 0.53131 0.55267 0.58081 0.59518 0.61071 0.62881 0.66925 0.67707 0.70315 0.70526 0.70758 0.73850 0.75663 0.76192 0.80331 0.80372 0.84011 0.86358 0.86696 0.86778 0.88938 0.89159 0.89314 0.91148 0.92425 0.93688 0.95684 0.97100 1.00436 1.02845 1.08164 1.08615 1.11604 1.12132 1.14693 1.15573 1.19123 1.28899 1.29221 1.31939 1.32993 1.39993 1.51840 1.65677 1.66618 1.71111 1.71233 22.37427 22.44942 22.51723 22.55386 22.59329 22.62837 31.38095 31.38232 31.46635 31.50522 41.47310 41.47326 41.54422 41.55631 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 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 -18.80058 -18.80056 -18.74153 -18.74153 -14.03813 -14.03811 -14.03571 -14.03569 -10.00920 -10.00919 -9.97037 -9.97035 -9.95529 -9.95528 -0.97094 -0.96805 -0.95729 -0.94965 -0.87626 -0.84550 -0.76542 -0.76483 -0.70415 -0.68323 -0.60933 -0.58930 -0.55287 -0.51016 -0.49288 -0.48314 -0.46664 -0.46236 -0.45782 -0.45219 -0.42955 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 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-0.0116 70.6421 0.0003 -0.0006 9.9702 15.2863 -3217.0170 -820.6912 -346.9138 -18.5024 -0.0738 39.8784 0.0793 -0.0076 0.0523 -595.5783 -348.7250 -176.0648 -0.0099 -0.0463 0.3263 0 -754.7264867 8.794E-9 6.825E-5 4.0527851,-10.9589892,6.9062041,11.286947,-0.0046459,0.0039888 C01 [X(C6H12N4O4)] -0.0002193 -0.0004439 -0.0445916 @ -0.000031131 -0.000019400 0.000130844 0.000036498 0.000022686 0.000123394 0.000012193 -0.000064694 0.000048548 -0.000028903 -0.000003349 -0.000126216 0.000009075 -0.000001032 -0.000052039 -0.000002593 -0.000089444 0.000058152 0.000049773 -0.000034784 -0.000071470 -0.000047458 0.000034465 -0.000072596 0.000031620 -0.000101342 -0.000014502 -0.000018512 0.000056148 -0.000135881 0.000019296 0.000176140 -0.000119535 -0.000042091 -0.000000524 0.000342448 -0.000053199 0.000046586 -0.000165950 0.000044888 -0.000069725 -0.000147807 -0.000008765 0.000022921 0.000026009 0.000017036 0.000029035 -0.000001568 0.000030381 -0.000012455 -0.000011405 -0.000021742 0.000005557 -0.000019675 0.000002550 0.000004260 0.000034423 0.000035910 0.000008181 0.000017500 -0.000004032 -0.000002378 0.000033089 -0.000028803 -0.000005957 0.000023011 -0.000003685 0.000005872 0.000024627 -0.000011742 -0.000014263 0.000026657 0.000001065 -0.000006250 0.000022195 0.000012368 0.000013746 0.000027748 192.08859999999993 AuxInfo=1/0/N:13,14,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,11.1,12.1/rA:26OOO1O1NNNNCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s1;s2;s5;s6;s3s6s9;s4s5s10;s1s9;s2s10;s9;s10;s5;s6;s13;s13;s14;s14;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000084037 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H12N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.08859999999993 0 1 AuxInfo=1/0/N:13,14,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,11.1,12.1/rA:26OOO1O1NNNNCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s1;s2;s5;s6;s3s6s9;s4s5s10;s1s9;s2s10;s9;s10;s5;s6;s13;s13;s14;s14;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8429.inp" -scrdir="/scratch/" chk=000084037-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 000084037 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 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 (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| 0.000297 0.000075 0.040102 0.012130 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.282059e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 951.7417643356 164 384 164 54 54 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 26 26 26 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 0 192.08859999999993 AuxInfo=1/0/N:13,14,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,11.1,12.1/rA:26OOO1O1NNNNCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s1;s2;s5;s6;s3s6s9;s4s5s10;s1s9;s2s10;s9;s10;s5;s6;s13;s13;s14;s14;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.001515 0.000000 3.404454 4.686375 0.000000 4.685850 3.402911 5.329003 0.000000 2.669417 4.225185 3.595055 2.336553 0.000000 4.225489 2.669459 2.336510 3.594538 2.752806 0.000000 1.497942 7.427029 4.361208 6.104995 4.120162 5.611104 0.000000 7.427015 1.497942 6.105459 4.359770 5.610841 4.120169 8.837547 0.000000 2.412917 4.707921 2.487387 3.688409 1.479391 2.435325 3.738012 6.189070 0.000000 4.708141 2.412893 3.688409 2.487386 2.435375 1.479413 6.189270 3.738003 2.775769 0.000000 3.165776 3.906804 1.264432 4.150203 2.489730 1.377292 4.433836 5.388483 1.554903 2.510386 0.000000 3.907162 3.165890 4.150979 1.264434 1.377312 2.489986 5.388840 4.433951 2.510353 1.554908 2.933903 0.000000 1.476129 6.015161 2.878817 4.805207 2.481436 3.768937 2.396397 7.502962 1.534298 4.279958 2.565935 3.783747 0.000000 6.015337 1.476131 4.805253 2.878486 3.768929 2.481407 7.503131 2.396410 4.279915 1.534295 3.783642 2.566004 5.752425 0.000000 3.343026 5.172859 3.046912 4.101512 2.131435 2.814074 4.517354 6.607745 1.113323 2.938554 2.155127 2.933145 2.141831 4.460914 0.000000 5.173147 3.343020 4.101102 3.047671 2.814297 2.131476 6.608002 4.517350 2.938753 1.113308 2.933549 2.154869 4.461099 2.141792 2.666080 0.000000 2.300903 4.916721 4.214234 2.594319 1.024155 3.675645 3.629439 6.241436 2.151091 3.382190 3.270552 2.073093 2.549315 4.591176 2.864193 3.794775 0.000000 4.917419 2.301387 2.594416 4.213754 3.675884 1.024157 6.242093 3.629738 3.382220 2.151135 2.073037 3.271165 4.591328 2.549309 3.794462 2.863985 4.535293 0.000000 2.117886 6.833306 3.897518 5.177299 2.914185 4.614155 2.648234 8.304240 2.200046 4.892323 3.506702 4.258704 1.106663 6.400510 2.387456 4.888570 2.815001 5.514119 0.000000 2.127958 6.411561 2.454032 5.699083 3.400347 3.980581 2.622445 7.906364 2.160006 4.791918 2.625155 4.589388 1.104430 6.236502 2.598625 4.948713 3.595329 4.667662 1.811734 0.000000 6.833473 2.117904 5.176859 3.897553 4.614220 2.914040 8.304381 2.648268 4.892322 2.200053 4.258687 3.506741 6.400514 1.106662 4.888468 2.387505 5.514082 2.814526 7.034015 6.768245 0.000000 6.411795 2.127967 5.699297 2.454124 3.980649 3.400355 7.906610 2.622483 4.791912 2.159982 4.589291 2.625184 6.236564 1.104429 4.948512 2.598457 4.667691 3.595451 6.768315 6.865092 1.811733 0.000000 2.019294 7.470306 4.215789 6.580007 4.663587 5.721893 1.037410 8.850777 4.187954 6.492026 4.536999 5.833163 2.955408 7.724513 5.047161 7.009421 4.274557 6.205167 3.452721 2.887865 8.503737 8.218470 0.000000 2.008427 7.782118 5.220936 6.145878 4.405002 6.215536 1.035248 9.134349 4.344206 6.626399 5.155812 5.622572 3.131098 7.876359 5.143220 7.086776 3.702014 6.861192 3.215720 3.568823 8.758454 8.157373 1.690359 0.000000 7.470290 2.019303 6.580786 4.214141 5.721632 4.663668 8.850789 1.037410 6.491835 4.188000 5.832757 4.537194 7.724359 2.955505 7.009168 5.047185 6.204472 4.275082 8.503634 8.218233 3.452828 2.888034 8.873632 9.034921 0.000000 7.782046 2.008424 6.146283 5.219328 6.215201 4.404947 9.134286 1.035248 6.626129 4.344154 5.622134 5.155936 7.876107 3.131053 7.086473 5.143195 6.860394 3.702230 8.758228 8.157030 3.215649 3.568822 9.034845 9.487791 1.690359 0.000000 C6H12N4O4 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 0 192.08859999999993 AuxInfo=1/0/N:13,14,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,11.1,12.1/rA:26OOO1O1NNNNCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s1;s2;s5;s6;s3s6s9;s4s5s10;s1s9;s2s10;s9;s10;s5;s6;s13;s13;s14;s14;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2326197 0.3599653 0.3241381 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= 5886 NPrTT= 30220 LenC2= 5364 LenP2D= 18126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.78D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -754.472893132515 -754.184395328772 0.288497803743 -754.554968004650 -0.370572675878 -754.720142685882 -0.165174681232 -754.724294798186 -0.004152112304 -754.726257222764 -0.001962424577 -754.726411016432 -0.000153793669 -754.726455168029 -0.000044151596 -754.726461338928 -0.000006170900 -754.726496964963 -0.000035626034 -754.726496998113 -0.000000033151 -754.726497060333 -0.000000062220 -754.726497137578 -0.000000077245 -754.726497147530 -0.000000009952 -754.726497147887 -0.000000000357 -754.726497147957 -0.000000000070 -754.726497147961 -0.000000000004 -754.726497148 17 7.514377179508e+02 -3.672698292494e+03 1.214792313060e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790965. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.33D-15 1.23D-09 XBig12= 1.75D+02 4.44D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.33D-15 1.23D-09 XBig12= 7.26D+01 1.51D+00. 78 vectors produced by pass 2 Test12= 7.33D-15 1.23D-09 XBig12= 2.49D-01 4.72D-02. 78 vectors produced by pass 3 Test12= 7.33D-15 1.23D-09 XBig12= 2.01D-04 1.56D-03. 56 vectors produced by pass 4 Test12= 7.33D-15 1.23D-09 XBig12= 1.65D-08 1.05D-05. 3 vectors produced by pass 5 Test12= 7.33D-15 1.23D-09 XBig12= 6.17D-13 1.00D-07. 1 vectors produced by pass 6 Test12= 7.33D-15 1.23D-09 XBig12= 2.28D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 372 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.488 -8.959 99.086 -0.002 -0.002 84.166 218.965 -40.561 181.651 0.004 -0.014 137.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1089.500S 2017-06-14T22:43:43.000+02:00 -18.80059 -18.80056 -18.74153 -18.74153 -14.03814 -14.03811 -14.03571 -14.03569 -10.00920 -10.00919 -9.97036 -9.97035 -9.95529 -9.95528 -0.97094 -0.96805 -0.95730 -0.94965 -0.87626 -0.84549 -0.76542 -0.76483 -0.70414 -0.68323 -0.60933 -0.58930 -0.55287 -0.51016 -0.49288 -0.48314 -0.46664 -0.46236 -0.45782 -0.45219 -0.42955 -0.42258 -0.38896 -0.38795 -0.37593 -0.37089 -0.35395 -0.34791 -0.34724 -0.33614 -0.33045 -0.32271 -0.23979 -0.23723 -0.23559 -0.23242 -0.20769 -0.20728 -0.20316 -0.20104 -0.04006 -0.02790 -0.00736 0.00171 0.04799 0.04832 0.06627 0.07065 0.08592 0.09468 0.10056 0.11491 0.11577 0.12477 0.12520 0.12724 0.14777 0.16602 0.16938 0.16985 0.18384 0.19668 0.20663 0.22031 0.22288 0.25582 0.27666 0.29121 0.29250 0.30378 0.31234 0.33026 0.34516 0.34748 0.37142 0.37687 0.38581 0.39455 0.40295 0.40857 0.42875 0.43167 0.45057 0.45692 0.47181 0.49374 0.50761 0.51421 0.52056 0.53130 0.55267 0.58081 0.59517 0.61071 0.62881 0.66924 0.67705 0.70314 0.70526 0.70757 0.73852 0.75664 0.76194 0.80327 0.80373 0.84009 0.86359 0.86696 0.86779 0.88938 0.89159 0.89314 0.91148 0.92424 0.93688 0.95684 0.97101 1.00435 1.02845 1.08163 1.08616 1.11605 1.12132 1.14693 1.15572 1.19122 1.28898 1.29221 1.31939 1.32992 1.39991 1.51840 1.65676 1.66617 1.71110 1.71232 22.37426 22.44942 22.51722 22.55386 22.59329 22.62838 31.38095 31.38232 31.46635 31.50522 41.47310 41.47326 41.54422 41.55631 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 O O O O N N N N C C C C C C H H H H H H H H H H H H -0.303376 -0.303328 -0.259858 -0.259775 -0.370292 -0.370302 -0.459670 -0.459702 -0.159658 -0.159494 0.184801 0.184716 -0.300515 -0.300535 0.251939 0.251796 0.353726 0.353713 0.213722 0.248439 0.213711 0.248413 0.304278 0.296489 0.304285 0.296478 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 O O O O N N N N C C C C C C -0.303376 -0.303328 -0.259858 -0.259775 -0.016565 -0.016589 0.141097 0.141061 0.092281 0.092301 0.184801 0.184716 0.161646 0.161589 0.00000 -2.49204873e-04 -4.07701967e-04 -4.45225833e-02 1.41488210e+02 -8.95855540e+00 9.90860628e+01 -1.74826957e-03 -2.06159526e-03 8.41664527e+01 -14.3081 -3.5918 -3.2544 -0.0004 -0.0003 0.0008 27.9478 39.7432 52.4617 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 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 27.9476 39.7381 52.4448 87.6961 96.8788 103.6789 115.7232 193.4804 204.2079 206.3620 210.5144 267.4192 279.9579 305.7377 325.3355 385.6672 420.3103 461.3088 491.0596 520.6370 569.5067 602.5293 616.4884 690.2445 707.5323 758.3531 769.4982 792.1018 827.8103 830.1305 901.8438 923.7675 988.6777 998.7040 1067.3229 1076.8485 1126.2115 1132.4002 1137.8815 1140.6653 1206.1973 1211.9751 1229.1646 1229.2752 1256.0632 1276.7544 1282.3127 1288.2976 1335.4986 1338.4182 1365.2895 1366.0435 1408.2218 1417.3179 1466.9260 1467.6905 1605.0005 1605.1465 1645.4293 1645.8852 2929.6638 2933.7425 2998.4767 2998.7859 3069.7809 3069.8322 3315.4773 3315.4882 3460.3345 3460.3388 3525.4231 3526.6601 5.1131 4.9998 4.6627 3.9380 5.3230 3.5312 5.6767 4.7429 1.8456 1.2285 2.1638 2.3950 3.0826 5.2497 6.5598 3.3777 6.7373 3.7544 8.6897 2.7847 3.9200 1.4001 3.0591 2.4285 4.1689 5.7714 4.9470 3.0526 3.8107 4.0713 3.1702 3.2573 2.0699 2.3257 2.2983 1.7891 2.2824 1.8181 2.2016 2.2109 1.1342 1.2125 1.1428 1.1369 1.6674 1.5438 1.4047 1.3085 6.7193 1.9674 1.3544 1.4055 1.4889 2.1665 1.0741 1.0745 1.0770 1.0710 7.2503 7.5915 1.0812 1.0813 1.0593 1.0594 1.1063 1.1063 1.0421 1.0421 1.0984 1.0984 1.0769 1.0770 0.0024 0.0047 0.0076 0.0178 0.0294 0.0224 0.0448 0.1046 0.0453 0.0308 0.0565 0.1009 0.1423 0.2891 0.4091 0.2960 0.7013 0.4707 1.2346 0.4447 0.7491 0.2995 0.6850 0.6817 1.2296 1.9556 1.7259 1.1284 1.5386 1.6530 1.5192 1.6377 1.1921 1.3667 1.5426 1.2223 1.7056 1.3736 1.6795 1.6948 0.9722 1.0493 1.0173 1.0122 1.5500 1.4827 1.3608 1.2796 7.0610 2.0765 1.4875 1.5453 1.7397 2.5642 1.3617 1.3637 1.6346 1.6258 11.5655 12.1164 5.4676 5.4834 5.6115 5.6129 6.1426 6.1427 6.7494 6.7494 7.7492 7.7492 7.8860 7.8924 0.5328 2.5072 0.6564 0.0558 1.8603 3.4330 2.7628 2.5704 74.1683 4.6707 56.3263 14.2913 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