Gaussian 09 GINC-KIMIK2124 CBGUSER 000050985 EM64L-G09RevD.01 16-May-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 184.10789999999997 0 1 AuxInfo=1/0/N:12,11,13,10,9,14,8,7,6,5,4,1,3,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3/rA:26OOONNC3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;s4;s2;s3s6;s1;s6s8;s1;s7;s8s11;s4s10;s2s3;s9;s10;s10;s11;s12;s13;s13;s14;s14;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32651.inp" -scrdir="/scratch/" chk=000050985.chk nprocshared=8 mem=31GB #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 000050985 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 14 14 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 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 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 R27 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 10 11 11 12 13 13 14 14 8 10 6 14 7 14 5 13 24 25 26 7 9 11 9 12 15 13 16 17 12 18 19 20 21 22 23 1.3623 1.4262 1.3608 1.4423 1.3608 1.4422 1.428 1.4553 1.0194 1.0198 1.0192 1.3762 1.3797 1.3797 1.3971 1.406 1.0841 1.5203 1.0985 1.0968 1.3969 1.084 1.0871 1.098 1.0985 1.0961 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 7 5 5 13 4 4 25 2 2 7 3 3 6 1 1 9 6 6 8 1 1 1 13 13 16 7 7 12 8 8 11 4 4 4 10 10 20 2 2 2 3 3 22 1 2 3 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 13 13 13 14 14 14 14 14 14 10 14 14 13 24 24 25 26 26 7 9 9 6 11 11 9 12 12 8 15 15 13 16 17 16 17 17 12 18 18 11 19 19 10 20 21 20 21 21 3 22 23 22 23 23 117.0261 101.009 101.0274 108.3581 109.2302 110.0091 109.459 108.7751 105.844 112.3341 125.9221 121.7438 112.3066 125.9427 121.7507 119.8004 119.6001 120.5994 117.6538 119.1856 123.1408 108.746 111.3316 108.9597 108.0933 110.3234 109.3812 117.6551 121.5194 120.8255 120.5973 119.9263 119.4764 110.6799 110.7884 111.1674 108.8041 108.8602 106.4119 113.3229 108.6768 108.671 108.6738 108.6724 108.7363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 8 14 14 6 6 6 14 14 7 7 7 13 13 24 24 5 5 5 24 24 24 2 2 9 9 2 2 7 7 3 3 6 6 1 1 12 12 1 1 9 9 1 1 1 16 16 16 17 17 17 7 7 18 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 8 8 10 10 10 6 6 14 14 14 7 7 14 14 14 5 5 5 5 13 13 13 13 13 13 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 9 12 13 16 17 7 9 3 22 23 6 11 2 22 23 25 26 25 26 10 20 21 10 20 21 3 11 3 11 8 15 8 15 12 18 12 18 6 15 6 15 11 19 11 19 4 20 21 4 20 21 4 20 21 8 19 8 19 -29.9509 149.9971 -150.9195 -31.9321 88.7886 -0.0495 -179.9894 0.0746 -120.842 120.9853 0.0362 179.9954 -0.0697 120.8487 -120.9796 68.9077 -175.8823 -50.9322 64.2778 -178.9643 60.2505 -57.8541 -59.6132 179.6015 61.4969 0.0092 -179.9519 179.9519 -0.0092 179.9295 1.4951 -0.0052 -178.4395 -179.9369 0.0487 0.0187 -179.9957 179.9567 -1.6757 0.0093 178.3768 -179.9471 0.0257 0.0005 179.9733 179.2642 -58.779 56.7979 58.2662 -179.777 -64.2001 -61.2915 60.6653 176.2422 -0.0143 -179.9872 -180.0 0.0271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 156 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= 5209 LenP2D= 17632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.90D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00508 0.00963 0.01026 0.01137 0.01831 0.02068 0.02113 0.02130 0.02168 0.02192 0.02245 0.02250 0.02308 0.02336 0.02344 0.02482 0.04643 0.05547 0.05689 0.05900 0.07487 0.08861 0.09787 0.11097 0.11676 0.11934 0.12381 0.12801 0.13449 0.15709 0.15983 0.16001 0.16024 0.16418 0.21695 0.21910 0.22401 0.22788 0.23389 0.24632 0.24704 0.25014 0.26903 0.30438 0.31729 0.33840 0.33897 0.33987 0.34046 0.34099 0.34712 0.35183 0.35373 0.35731 0.36097 0.37309 0.38404 0.40116 0.41031 0.41935 0.43434 0.44386 0.44511 0.44937 0.45813 0.48046 0.48444 0.49746 0.52321 0.53478 0.58048 RFO step: Lambda=-5.22795931D-07. 1 2 3 0.00263493 0.00000699 0.00000000 0.00000779 0.00000530 0.00000530 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 D55 D56 D57 D58 2.65562 2.77956 2.67947 2.81676 2.69075 2.80573 2.68200 2.79621 1.95262 1.94007 1.92676 2.65831 2.64186 2.64252 2.69625 2.68024 2.06274 2.89919 2.10169 2.09300 2.67911 2.06500 2.06593 2.08135 2.10740 2.08588 2.08760 2.05647 1.84008 1.83821 1.99628 1.99268 1.96171 2.06429 1.98503 2.02296 1.93040 2.20897 2.14380 1.93051 2.23466 2.11800 2.15367 2.01113 2.11839 2.02651 2.10916 2.14751 1.85993 1.91371 1.93192 1.93786 1.92342 1.89714 2.04704 2.11972 2.11642 2.11263 2.06412 2.10643 1.89673 1.87108 1.99202 1.92374 1.90194 1.87790 1.88478 1.89860 1.89857 1.90506 1.90599 1.96904 0.00163 3.14157 3.13357 -1.05086 1.04205 0.02166 -3.12431 -0.03591 -2.10141 2.03068 -0.02389 3.12312 0.03662 2.09798 -2.02522 1.45988 -2.36033 -0.83432 1.62866 2.81641 0.73740 -1.34033 -1.15771 3.04646 0.96873 0.00140 3.13799 -3.13601 0.00059 -3.13726 0.00833 -0.00055 -3.13814 3.13551 -0.00578 -0.00014 -3.14143 3.13994 -0.00574 0.00010 3.13760 -3.13966 0.00290 0.00032 -3.14031 3.03071 -1.20679 0.85024 0.94759 2.99327 -1.23288 -1.15546 0.89023 2.94726 -0.00029 3.14031 3.14100 -0.00158 0.00006 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00012 0.00004 -0.00016 -0.00008 0.00006 -0.00019 -0.00009 -0.00008 -0.00005 -0.00009 -0.00005 -0.00007 -0.00003 -0.00004 -0.00004 -0.00003 -0.00002 -0.00003 -0.00009 -0.00008 -0.00004 -0.00015 -0.00007 -0.00007 -0.00007 0.00003 0.00002 0.00002 -0.00003 -0.00006 0.00005 -0.00006 0.00001 0.00005 -0.00007 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00004 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 0.00004 0.00003 0.00004 0.00004 -0.00007 0.00007 -0.00005 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00042 0.00007 -0.00016 0.00003 -0.00002 0.00070 -0.00014 0.00010 0.00013 0.00014 0.00037 -0.00012 -0.00007 0.00019 -0.00012 0.00004 0.00021 0.00010 0.00008 0.00012 0.00002 0.00001 -0.00001 0.00008 -0.00001 0.00007 0.00021 0.00009 0.00006 -0.00020 -0.00006 0.00010 -0.00083 -0.00088 -0.00061 -0.00012 0.00012 0.00000 -0.00010 0.00014 -0.00004 -0.00022 0.00016 0.00006 -0.00004 0.00027 -0.00023 0.00018 0.00037 -0.00006 -0.00046 0.00038 -0.00040 0.00002 0.00001 -0.00004 0.00000 -0.00002 0.00003 -0.00010 -0.00026 0.00037 0.00049 -0.00051 0.00004 0.00000 0.00001 0.00002 -0.00008 -0.00002 0.00006 0.00132 0.00116 -0.00076 -0.00099 -0.00129 0.00094 0.00080 -0.00154 -0.00146 -0.00155 -0.00102 -0.00086 0.00157 0.00154 0.00155 0.00231 -0.00125 0.00244 -0.00113 -0.00024 -0.00062 -0.00072 -0.00043 -0.00081 -0.00091 0.00005 -0.00009 0.00018 0.00003 0.00016 0.00022 0.00001 0.00007 -0.00018 -0.00021 -0.00001 -0.00004 -0.00025 -0.00031 -0.00008 -0.00014 0.00027 0.00025 0.00011 0.00009 -0.00378 -0.00388 -0.00385 -0.00409 -0.00419 -0.00416 -0.00354 -0.00363 -0.00361 -0.00006 -0.00004 -0.00003 -0.00001 0.00020 0.00001 0.00003 0.00000 0.00002 0.00009 0.00045 0.00004 -0.00021 0.00006 0.00021 -0.00028 -0.00011 -0.00013 0.00006 -0.00011 -0.00014 -0.00019 -0.00004 -0.00008 -0.00002 -0.00005 -0.00003 -0.00006 -0.00015 -0.00018 -0.00003 0.00001 -0.00016 -0.00020 -0.00062 0.00002 -0.00003 -0.00074 -0.00105 -0.00122 0.00007 -0.00010 0.00003 0.00010 -0.00013 0.00003 0.00026 -0.00020 -0.00006 0.00001 -0.00001 0.00001 -0.00009 -0.00016 0.00006 0.00003 0.00001 0.00015 0.00001 0.00005 -0.00007 -0.00002 0.00007 -0.00005 -0.00031 0.00000 -0.00007 0.00009 0.00023 0.00007 0.00004 0.00000 -0.00006 -0.00006 -0.00005 0.00012 0.00136 0.00144 -0.00032 -0.00043 -0.00032 0.00203 0.00155 -0.00331 -0.00327 -0.00337 -0.00214 -0.00153 0.00334 0.00333 0.00341 0.00119 -0.00345 0.00184 -0.00280 -0.00041 -0.00035 -0.00039 -0.00102 -0.00096 -0.00099 0.00007 -0.00049 0.00053 -0.00003 0.00041 0.00032 -0.00013 -0.00021 -0.00062 -0.00053 0.00005 0.00013 0.00035 0.00044 0.00027 0.00036 -0.00034 -0.00020 -0.00026 -0.00012 -0.00104 -0.00117 -0.00090 -0.00080 -0.00094 -0.00066 -0.00102 -0.00115 -0.00088 0.00009 -0.00005 0.00001 -0.00013 0.00002 -0.00041 0.00010 -0.00015 0.00005 0.00007 0.00114 -0.00010 -0.00011 0.00019 0.00034 0.00008 -0.00024 -0.00020 0.00025 -0.00023 -0.00010 0.00002 0.00007 -0.00001 0.00010 -0.00003 -0.00002 -0.00008 -0.00007 -0.00018 0.00005 0.00022 -0.00007 -0.00014 -0.00083 -0.00004 0.00006 -0.00160 -0.00196 -0.00187 -0.00005 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00026 -0.00022 0.00009 0.00021 0.00000 -0.00043 0.00039 -0.00025 0.00004 0.00007 -0.00010 -0.00002 0.00005 -0.00002 -0.00040 -0.00027 0.00030 0.00058 -0.00028 0.00011 0.00004 0.00001 -0.00003 -0.00013 -0.00006 0.00017 0.00268 0.00260 -0.00108 -0.00143 -0.00160 0.00297 0.00235 -0.00485 -0.00472 -0.00493 -0.00316 -0.00240 0.00491 0.00487 0.00496 0.00350 -0.00469 0.00427 -0.00392 -0.00065 -0.00097 -0.00110 -0.00145 -0.00177 -0.00190 0.00012 -0.00059 0.00071 0.00000 0.00057 0.00054 -0.00011 -0.00014 -0.00080 -0.00075 0.00004 0.00009 0.00010 0.00013 0.00019 0.00022 -0.00007 0.00005 -0.00015 -0.00003 -0.00482 -0.00505 -0.00475 -0.00489 -0.00512 -0.00482 -0.00455 -0.00478 -0.00448 0.00004 -0.00009 -0.00002 -0.00014 2.65564 2.77915 2.67957 2.81661 2.69080 2.80580 2.68315 2.79610 1.95251 1.94026 1.92710 2.65839 2.64162 2.64232 2.69650 2.68000 2.06264 2.89921 2.10175 2.09300 2.67921 2.06497 2.06591 2.08127 2.10733 2.08570 2.08764 2.05669 1.84001 1.83806 1.99545 1.99265 1.96177 2.06270 1.98307 2.02109 1.93035 2.20899 2.14383 1.93051 2.23467 2.11799 2.15370 2.01110 2.11839 2.02648 2.10942 2.14728 1.86002 1.91392 1.93192 1.93743 1.92381 1.89689 2.04707 2.11979 2.11632 2.11261 2.06417 2.10641 1.89633 1.87081 1.99232 1.92432 1.90166 1.87800 1.88482 1.89861 1.89853 1.90492 1.90593 1.96921 0.00431 -3.13901 3.13249 -1.05229 1.04044 0.02463 -3.12196 -0.04077 -2.10613 2.02575 -0.02704 3.12073 0.04153 2.10285 -2.02026 1.46337 -2.36503 -0.83005 1.62474 2.81575 0.73643 -1.34144 -1.15916 3.04469 0.96683 0.00151 3.13741 -3.13530 0.00059 -3.13669 0.00887 -0.00066 -3.13829 3.13471 -0.00652 -0.00011 -3.14134 3.14004 -0.00561 0.00028 3.13782 -3.13973 0.00295 0.00016 -3.14034 3.02589 -1.21185 0.84549 0.94270 2.98815 -1.23770 -1.16001 0.88544 2.94278 -0.00026 3.14022 3.14098 -0.00173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000043 0.009202 0.002635 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.385839e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 10 11 11 12 13 13 14 14 8 10 6 14 7 14 5 13 24 25 26 7 9 11 9 12 15 13 16 17 12 18 19 20 21 22 23 1.4053 1.4709 1.4179 1.4906 1.4239 1.4847 1.4193 1.4797 1.0333 1.0266 1.0196 1.4067 1.398 1.3984 1.4268 1.4183 1.0916 1.5342 1.1122 1.1076 1.4177 1.0927 1.0932 1.1014 1.1152 1.1038 1.1047 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 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 8 6 7 5 5 13 4 4 25 2 2 7 3 3 6 1 1 9 6 6 8 1 1 1 13 13 16 7 7 12 8 8 11 4 4 4 10 10 20 2 2 2 3 3 22 1 2 3 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 13 13 13 14 14 14 14 14 14 10 14 14 13 24 24 25 26 26 7 9 9 6 11 11 9 12 12 8 15 15 13 16 17 16 17 17 12 18 18 11 19 19 10 20 21 20 21 21 3 22 23 22 23 23 117.8272 105.4288 105.3214 114.3782 114.1724 112.3977 118.2752 113.7341 115.9071 110.6039 126.5649 122.8307 110.6101 128.0367 121.3525 123.396 115.2293 121.3747 116.1105 120.8459 123.0431 106.566 109.6476 110.6911 111.0312 110.2038 108.6982 117.2866 121.4512 121.2622 121.0451 118.2654 120.6895 108.6748 107.2047 114.1345 110.222 108.9729 107.5955 107.99 108.7818 108.7799 109.1518 109.2054 112.8174 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 8 8 8 14 14 6 6 6 14 14 7 7 7 13 13 24 24 5 5 5 24 24 24 2 2 9 9 2 2 7 7 3 3 6 6 1 1 12 12 1 1 9 9 1 1 1 16 16 16 17 17 17 7 7 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 8 8 10 10 10 6 6 14 14 14 7 7 14 14 14 5 5 5 5 13 13 13 13 13 13 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 9 12 13 16 17 7 9 3 22 23 6 11 2 22 23 25 26 25 26 10 20 21 10 20 21 3 11 3 11 8 15 8 15 12 18 12 18 6 15 6 15 11 19 11 19 4 20 21 4 20 21 4 20 21 8 19 8 0.0934 -180.0013 179.5405 -60.21 59.705 1.2411 -179.0099 -2.0576 -120.4018 116.3494 -1.3686 178.9418 2.0983 120.2055 -116.0364 83.6448 -135.2372 -47.8027 93.3153 161.3683 42.25 -76.7953 -66.3321 174.5496 55.5043 0.0801 179.7938 -179.68 0.0336 -179.7517 0.4772 -0.0312 -179.8023 179.6515 -0.3311 -0.0082 -179.9908 179.9054 -0.3291 0.0057 179.7713 -179.8893 0.1662 0.0181 -179.9264 173.6469 -69.1441 48.7153 54.2929 171.5019 -70.6387 -66.2029 51.0061 168.8655 -0.0167 179.9266 179.9659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 0 184.10789999999997 AuxInfo=1/0/N:12,11,13,10,9,14,8,7,6,5,4,1,3,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3/rA:26OOONNC3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;s4;s2;s3s6;s1;s6s8;s1;s7;s8s11;s4s10;s2s3;s9;s10;s10;s11;s12;s13;s13;s14;s14;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.822102 0.000000 5.466600 2.409874 0.000000 3.683467 7.215528 8.502520 0.000000 4.733400 8.585990 9.737038 1.428025 0.000000 3.626123 1.360828 2.273219 6.414423 7.723476 0.000000 4.115242 2.273600 1.360810 7.259260 8.467348 1.376239 0.000000 1.362304 3.669103 4.104864 4.767840 5.911524 2.375842 2.753017 0.000000 2.387328 2.441015 3.573993 5.111165 6.423881 1.379720 2.407423 1.397050 0.000000 1.426177 5.090515 6.220754 2.447850 3.698411 4.132671 4.937576 2.378136 2.780275 0.000000 3.671690 3.574349 2.441243 7.061437 8.125079 2.407523 1.379742 2.434691 2.828192 4.767964 0.000000 2.392688 4.105057 3.669123 5.876637 6.873957 2.753148 2.375771 1.406011 2.434825 3.621432 1.396927 0.000000 2.395627 6.571579 7.563431 1.455291 2.337990 5.576248 6.253040 3.608216 4.253472 1.520332 5.877492 4.604248 0.000000 5.777931 1.442319 1.442246 8.446366 9.773689 2.163738 2.163953 4.482697 3.521095 6.257191 3.521365 4.482790 7.697982 0.000000 2.681007 2.711337 4.402789 4.662749 6.053939 2.130166 3.377835 2.186993 1.084079 2.547222 3.911274 3.435715 4.056867 4.040247 0.000000 2.092924 4.637098 5.870886 2.662903 3.971229 3.804491 4.677406 2.527645 2.592249 1.098456 4.683496 3.735437 2.134319 5.806654 2.317896 0.000000 2.062378 5.076617 6.500532 2.720196 4.034100 4.291587 5.275563 2.874528 2.931184 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9.214065 10.567631 2.916442 2.916598 5.191695 4.209644 6.977328 4.209893 5.191779 8.457893 1.096022 4.641025 6.622107 6.950241 4.683076 6.200466 8.944744 8.660050 1.781707 0.000000 3.953576 6.910963 8.251671 1.019401 2.009319 6.207031 7.080717 4.822591 5.002848 2.653786 6.991830 5.926063 2.042616 8.126457 4.536173 2.429506 3.032790 7.892935 6.153046 2.958139 2.423603 8.412582 8.951711 0.000000 4.900155 8.756920 9.726642 2.012326 1.019776 7.843642 8.471024 6.004821 6.611074 3.998394 8.046148 6.820224 2.613798 9.857243 6.369300 4.131928 4.560822 8.780087 6.683322 3.021363 2.422886 10.186346 10.718330 2.260338 0.000000 5.599884 9.147215 10.451780 2.003708 1.019181 8.389664 9.218864 6.731855 7.105366 4.442072 8.971712 7.761146 3.225095 10.384008 6.624695 4.599677 4.641837 9.812171 7.764216 3.517325 3.543986 10.720422 11.171550 2.329599 1.626711 0.000000 2.0143010 0.2603325 0.2378724 -10.01135 -9.96469 -9.96102 -9.95701 -9.95045 -9.91834 -9.90804 -9.90474 -9.89966 -1.07019 -0.99093 -0.98230 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81744 -18.81238 -18.78594 -14.01411 -14.00489 -10.01135 -9.96469 -9.96102 -9.95701 -9.95045 -9.91834 -9.90804 -9.90474 -9.89966 -1.07019 -0.99093 -0.98230 -0.90517 -0.79521 -0.74389 -0.70259 -0.69305 -0.65877 -0.61601 -0.58497 -0.57198 -0.55331 -0.49789 -0.48419 -0.47550 -0.47095 -0.46649 -0.45017 -0.43826 -0.41674 -0.40375 -0.39592 -0.38499 -0.36781 -0.35970 -0.34890 -0.33975 -0.33949 -0.33311 -0.31957 -0.30115 -0.27704 -0.24207 -0.21835 -0.21454 -0.17345 -0.16919 -0.03325 -0.01198 0.04457 0.05661 0.05857 0.06517 0.08101 0.08509 0.11033 0.11782 0.12225 0.12992 0.13654 0.14752 0.15448 0.16062 0.16887 0.17723 0.18523 0.19260 0.19484 0.21336 0.22324 0.22829 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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 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 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 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 1.13218 0.85951 0.93495 0.88864 1.01230 1.17190 1.29928 0.17949 0.32060 0.44828 1.13233 0.85927 0.95359 0.89203 0.99619 1.13246 1.31823 0.15953 0.33595 0.44229 1.13233 0.85928 0.95298 0.89263 1.09681 1.02214 1.32938 0.28855 0.19379 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0.29510 0.52029 0.24547 0.52013 0.24352 0.51996 0.24905 0.51649 0.24292 0.50996 0.21498 0.1985 -1.6881 -3.1647 3.5923 -78.2385 -80.2403 -80.5796 2.1875 14.8820 1.4514 1.4476 -0.5542 -0.8935 2.1875 14.8820 1.4514 59.2126 21.2118 1.2712 16.1513 -57.4319 -79.3554 -7.3696 -5.1282 -7.5608 -8.3665 -4714.6838 -618.4007 -171.2732 79.6828 475.3508 30.9348 -0.3102 -2.1307 4.1737 -843.1045 -729.6861 -135.4712 75.2689 -4.2774 -2.9968 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 0 184.10789999999997 AuxInfo=1/0/N:12,11,13,10,9,14,8,7,6,5,4,1,3,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3/rA:26OOONNC3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;s4;s2;s3s6;s1;s6s8;s1;s7;s8s11;s4s10;s2s3;s9;s10;s10;s11;s12;s13;s13;s14;s14;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.993749 0.000000 5.604125 2.406913 0.000000 3.711188 7.493641 8.865641 0.000000 4.834533 8.854427 10.170118 1.419254 0.000000 3.718266 1.417913 2.327324 6.628847 7.961879 0.000000 4.191742 2.322316 1.423883 7.550744 8.829822 1.406717 0.000000 1.405293 3.754611 4.199364 4.896949 6.115693 2.397059 2.790372 0.000000 2.493560 2.515295 3.659814 5.234924 6.565233 1.398011 2.462866 1.426792 0.000000 1.470880 5.297598 6.450488 2.448869 3.725744 4.273611 5.113110 2.463358 2.879334 0.000000 3.705893 3.645742 2.537035 7.350647 8.530473 2.445654 1.398359 2.468916 2.892293 4.930069 0.000000 2.384452 4.185740 3.772352 6.088411 7.210049 2.780839 2.404800 1.418320 2.480830 3.734563 1.417724 0.000000 2.409152 6.829816 7.875867 1.479688 2.436675 5.768610 6.497844 3.733293 4.385991 1.534184 6.114217 4.781923 0.000000 6.018637 1.490564 1.484729 8.851737 10.201017 2.314478 2.312809 4.658267 3.682368 6.557132 3.686183 4.660272 8.068258 0.000000 2.807399 2.809646 4.495843 4.686333 6.048702 2.170436 3.448366 2.219383 1.091556 2.598468 3.983536 3.484173 4.121268 4.205948 0.000000 2.121431 5.043893 6.393182 2.671735 4.074008 4.169781 5.135731 2.757226 2.829478 1.112166 5.130405 4.075248 2.194382 6.362709 2.361224 0.000000 2.131061 5.050651 6.405886 2.753904 3.946823 4.177515 5.146987 2.767733 2.835730 1.107570 5.143846 4.088444 2.180394 6.363826 2.357857 1.803722 0.000000 4.577666 4.500000 2.852166 8.276008 9.401677 3.441554 2.178097 3.463714 3.985033 5.893962 1.092750 2.193625 6.974134 4.232746 5.076217 6.133271 6.147796 0.000000 2.553712 5.278842 4.703244 6.171939 7.150908 3.873504 3.407703 2.162260 3.454463 4.021918 2.187973 1.093241 4.755208 5.702840 4.371407 4.496802 4.509984 2.542794 0.000000 2.732597 7.264656 8.179598 2.089659 2.546123 6.158781 6.792549 4.053236 4.819022 2.175998 6.311538 4.960533 1.101404 8.446055 4.644396 3.102039 2.464689 7.107496 4.817150 0.000000 2.549955 7.243083 8.064109 2.186900 2.909230 6.092186 6.664290 3.907556 4.766637 2.170222 6.120597 4.746604 1.115188 8.394734 4.668093 2.595189 3.088482 6.887301 4.545080 1.788669 0.000000 6.700476 2.121228 2.120877 9.426167 10.810993 3.057519 3.058773 5.362771 4.364214 7.192082 4.374046 5.366980 8.703030 1.103802 4.808537 6.850381 7.084284 4.845056 6.391656 9.181927 8.965581 0.000000 6.655806 2.121881 2.122240 9.413081 10.724396 3.028979 3.029804 5.320052 4.328603 7.150372 4.337324 5.323772 8.656533 1.104709 4.775675 7.051988 6.808592 4.811748 6.345947 8.937750 9.078069 1.839701 0.000000 4.024318 7.446070 8.913124 1.033282 2.069532 6.664683 7.642185 5.097462 5.305085 2.738945 7.527431 6.324489 2.102926 8.826774 4.687748 2.525430 3.186812 8.475410 6.479174 2.976103 2.504625 9.291351 9.462004 0.000000 5.332339 9.549535 10.776035 2.109198 1.026641 8.608767 9.413952 6.663708 7.213409 4.349250 9.030058 7.675517 2.948915 10.871836 6.754947 4.605807 4.755872 9.854580 7.519697 3.135265 3.052287 11.436647 11.459223 2.446213 0.000000 5.546706 9.233540 10.693949 2.053953 1.019596 8.443235 9.393694 6.754627 7.063689 4.335721 9.189987 7.912479 3.229468 10.620353 6.444058 4.668774 4.325509 10.095887 7.922710 3.223732 3.862181 11.248015 11.071907 2.633713 1.734432 0.000000 2.0973061 0.2418630 0.2183721 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= 160 160 160 160 160 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 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= 5147 LenP2D= 17300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.82D-04 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -684.160325280603 -684.214394019144 -0.054068738542 -684.331660626401 -0.117266607256 -684.334494849734 -0.002834223333 -684.350632480734 -0.016137631000 -684.351374937458 -0.000742456724 -684.351389620247 -0.000014682788 -684.351396834586 -0.000007214339 -684.351498529967 -0.000101695382 -684.351498634692 -0.000000104725 -684.351498720966 -0.000000086274 -684.351498766283 -0.000000045317 -684.351498769401 -0.000000003118 -684.351498769571 -0.000000000170 -684.351498769594 -0.000000000023 -684.351498769601 -0.000000000007 -684.351498770 16 6.825493648415e+02 -3.337598736607e+03 1.101905903068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 4160749568 MDV= 4069110768 LenX= 4069110768 LenY= 4069083431 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. 7.80773275e-02 -6.64167197e-01 -1.24510184e+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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.018327552 0.030156046 0.001005022 0.007095844 -0.020693473 0.002219392 0.025913881 -0.002524156 -0.005824592 0.002026056 -0.006991758 0.013162563 -0.015255700 -0.001595833 -0.002153727 -0.042481416 0.011888133 0.007270023 -0.021108512 0.037249020 -0.001850304 0.014663064 0.001824691 -0.003151605 0.002445885 -0.017045151 0.003101127 -0.014748750 -0.015055389 0.000807537 0.001619078 0.009560343 -0.000618141 -0.011238748 0.010835527 0.002078030 0.006608554 0.009146682 0.011920516 0.061239159 -0.040640676 -0.006550649 -0.004146201 -0.003772099 0.001666966 0.006885185 -0.005322048 -0.004561837 -0.002836889 -0.007286362 0.003551088 0.004024821 0.004218380 -0.001743579 -0.004458159 0.002708002 0.000285669 -0.005620762 -0.001569434 0.002218592 0.003420535 0.010135107 -0.008909539 0.000704414 -0.003028584 -0.006722527 0.003633951 -0.000653020 0.006346992 0.012519408 -0.011190817 -0.008579021 -0.002877414 0.016968045 -0.014247546 -0.009699733 -0.007321177 0.009279549 0.061239159 0.014086712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -684.383449094240 -684.383526559305 -0.000077465065 -684.383525102672 0.000001456633 -684.383527566017 -0.000002463345 -684.383580672260 -0.000053106243 -684.383580714665 -0.000000042405 -684.383580825820 -0.000000111155 -684.383580890129 -0.000000064309 -684.383580898455 -0.000000008326 -684.383580898570 -0.000000000115 -684.383580898603 -0.000000000033 -684.383580898588 0.000000000015 -684.383580899 12 6.812477711875e+02 -3.293717258287e+03 1.081146276549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 4160749568 MDV= 4069110768 LenX= 4069110768 LenY= 4069083431 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808148 -18.804390 -18.787368 -14.012693 -13.998576 -10.014650 -9.969064 -9.965055 -9.960857 -9.951126 -9.918894 -9.914044 -9.912966 -9.902369 -1.022815 -0.964048 -0.939766 -0.877488 -0.783537 -0.729779 -0.691848 -0.684936 -0.647855 -0.606515 -0.570808 -0.555049 -0.542225 -0.483261 -0.473311 -0.464412 -0.461046 -0.457059 -0.445501 -0.423110 -0.414821 -0.402908 -0.397151 -0.375275 -0.360202 -0.355774 -0.344892 -0.330171 -0.314037 -0.313642 -0.309987 -0.297582 -0.282595 -0.239677 -0.213593 -0.188771 -0.182405 -0.167892 -0.035237 -0.015948 0.027121 0.042982 0.054277 0.062269 0.069910 0.079723 0.103927 0.110392 0.112238 0.122644 0.140775 0.146049 0.153969 0.154312 0.166845 0.169261 0.180442 0.182031 0.191542 0.196720 0.214993 0.221045 0.236142 0.239634 0.246829 0.254678 0.268203 0.271054 0.288113 0.293706 0.303029 0.312857 0.317043 0.348451 0.352575 0.356133 0.377470 0.379187 0.385387 0.392424 0.401803 0.415955 0.425576 0.428697 0.430910 0.444891 0.463622 0.470686 0.489418 0.495955 0.508888 0.531083 0.534791 0.556635 0.602209 0.612922 0.627521 0.637410 0.646570 0.695649 0.730196 0.747958 0.754644 0.758932 0.797919 0.821794 0.834932 0.837128 0.857313 0.897640 0.912073 0.929269 0.930523 0.947905 0.954530 0.969756 0.980545 1.000680 1.018951 1.044041 1.072170 1.088265 1.108777 1.127353 1.146522 1.173274 1.200615 1.207977 1.245167 1.274976 1.313675 1.431829 1.483370 1.719658 1.750984 1.833676 22.258768 22.456984 22.508161 22.522181 22.567919 22.622613 22.628048 22.702513 22.771818 31.398272 31.467340 41.521174 41.545082 41.582206 29.116498 29.116568 29.116164 22.051456 22.051517 15.959852 15.953849 15.957605 15.954043 15.958482 15.957669 15.955503 15.954116 15.955250 2.307297 2.521898 2.814014 1.931400 1.609441 1.721263 1.775201 1.756977 1.789548 1.885680 1.600682 1.827911 1.523744 1.764698 1.379554 1.506963 1.453661 1.188990 1.375793 1.246298 1.697339 1.278792 1.617486 1.714199 1.140633 1.569306 1.534071 1.358840 1.966494 2.283011 2.078029 1.349683 2.144824 1.763785 1.647414 1.706790 1.725458 2.008148 1.543949 1.830134 2.168521 2.066835 2.412208 1.354846 1.932935 1.364714 1.288297 1.964018 1.567167 1.380969 1.444225 1.393935 1.376847 1.465686 1.809242 1.951618 1.668284 1.888028 1.796476 1.768284 1.532413 1.293050 1.029077 1.818154 1.675681 2.225795 1.696531 1.209076 1.797210 1.172754 1.396750 1.220466 1.774946 1.377064 1.946093 1.626080 2.152162 1.446833 2.137030 2.047411 1.676391 2.333374 2.161237 2.236357 1.740355 2.156534 2.154200 1.858392 2.079316 1.648992 1.883730 2.259769 1.983616 2.069474 2.341324 3.294147 2.227950 2.022873 2.416003 2.487918 2.243419 2.362043 2.497179 2.372079 2.734890 2.560034 2.831301 2.819403 2.805360 2.953125 2.871104 2.851661 3.175670 2.833493 2.739445 2.915410 2.743113 2.899388 2.775608 2.933420 2.565131 2.549847 2.868492 2.719260 2.839542 3.028130 2.709359 3.330321 2.816366 3.066045 2.809288 3.016023 3.191317 5.265602 5.524250 5.443905 57.407459 57.393197 57.408375 57.402361 57.406339 57.394539 57.384770 57.399009 57.384563 80.093307 80.053051 105.845887 105.838925 105.840291 6.812477711875D+02 PT1007S 2017-05-16T08:07:49.000+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 N N C C C C C C C C C H H H H H H H H H H H H -0.247122 -0.221868 -0.218011 -0.271686 -0.507386 0.204309 0.141880 0.379302 -0.506191 -0.295347 -0.302610 -0.369698 -0.401329 -0.255401 0.275906 0.187931 0.235545 0.255900 0.255838 0.257545 0.185268 0.234235 0.236349 0.230994 0.240591 0.275054 0.00000 -10.01465 -9.96906 -9.96505 -9.96086 -9.95113 -9.91889 -9.91404 -9.91297 -9.90237 -1.02281 -0.96405 -0.93977 -0.87749 -0.78354 -0.72978 -0.69185 -0.68494 -0.64785 -0.60652 -0.57081 -0.55505 -0.54223 -0.48326 -0.47331 -0.46441 -0.46105 -0.45706 -0.44550 -0.42311 -0.41482 -0.40291 -0.39715 -0.37527 -0.36020 -0.35577 -0.34489 -0.33017 -0.31404 -0.31364 -0.30999 -0.29758 -0.28259 -0.23968 -0.21359 -0.18877 -0.18241 -0.16789 -0.03524 -0.01595 0.02712 0.04298 0.05428 0.06227 0.06991 0.07972 0.10393 0.11039 0.11224 0.12264 0.14077 0.14605 0.15397 0.15431 0.16685 0.16926 0.18044 0.18203 0.19154 0.19672 0.21499 0.22104 0.23614 0.23963 0.24683 0.25468 0.26820 0.27105 0.28811 0.29371 0.30303 0.31286 0.31704 0.34845 0.35258 0.35613 0.37747 0.37919 0.38539 0.39242 0.40180 0.41595 0.42558 0.42870 0.43091 0.44489 0.46362 0.47069 0.48942 0.49596 0.50889 0.53108 0.53479 0.55663 0.60221 0.61292 0.62752 0.63741 0.64657 0.69565 0.73020 0.74796 0.75464 0.75893 0.79792 0.82179 0.83493 0.83713 0.85731 0.89764 0.91207 0.92927 0.93052 0.94791 0.95453 0.96976 0.98054 1.00068 1.01895 1.04404 1.07217 1.08827 1.10878 1.12735 1.14652 1.17327 1.20062 1.20798 1.24517 1.27498 1.31368 1.43183 1.48337 1.71966 1.75098 1.83368 22.25877 22.45698 22.50816 22.52218 22.56792 22.62261 22.62805 22.70251 22.77182 31.39827 31.46734 41.52117 41.54508 41.58221 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80815 -18.80439 -18.78737 -14.01269 -13.99858 -10.01465 -9.96906 -9.96505 -9.96086 -9.95113 -9.91889 -9.91404 -9.91297 -9.90237 -1.02281 -0.96405 -0.93977 -0.87749 -0.78354 -0.72978 -0.69185 -0.68494 -0.64785 -0.60652 -0.57081 -0.55505 -0.54223 -0.48326 -0.47331 -0.46441 -0.46105 -0.45706 -0.44550 -0.42311 -0.41482 -0.40291 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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 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 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 1.13232 0.85937 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0.000013575 -0.000013362 -0.000001736 0.000007143 -0.000013577 -0.000029152 -0.000021271 -0.000076703 0.000061561 -0.000029788 0.000029515 0.000065740 -0.000046397 0.000034095 -0.000008891 -0.000023518 0.000089515 0.000135157 -0.000002977 -0.000109418 0.000046650 -0.000058515 -0.000080009 -0.000040898 184.10789999999997 AuxInfo=1/0/N:12,11,13,10,9,14,8,7,6,5,4,1,3,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3/rA:26OOONNC3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;s4;s2;s3s6;s1;s6s8;s1;s7;s8s11;s4s10;s2s3;s9;s10;s10;s11;s12;s13;s13;s14;s14;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000050985 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:12,11,13,10,9,14,8,7,6,5,4,1,3,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3/rA:26OOONNC3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;s4;s2;s3s6;s1;s6s8;s1;s7;s8s11;s4s10;s2s3;s9;s10;s10;s11;s12;s13;s13;s14;s14;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1202.inp" -scrdir="/scratch/" chk=000050985-Freq.chk nprocshared=8 mem=31GB #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 000050985 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 14 14 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 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 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| 0.000281 0.000086 0.061345 0.016678 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.297545e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 846.9395908713 164 384 164 52 52 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 0 184.10789999999997 AuxInfo=1/0/N:12,11,13,10,9,14,8,7,6,5,4,1,3,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3/rA:26OOONNC3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;s4;s2;s3s6;s1;s6s8;s1;s7;s8s11;s4s10;s2s3;s9;s10;s10;s11;s12;s13;s13;s14;s14;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.993749 0.000000 5.604126 2.406912 0.000000 3.711188 7.493641 8.865641 0.000000 4.834533 8.854427 10.170119 1.419254 0.000000 3.718266 1.417913 2.327324 6.628848 7.961879 0.000000 4.191743 2.322316 1.423883 7.550744 8.829823 1.406717 0.000000 1.405294 3.754610 4.199364 4.896950 6.115693 2.397059 2.790372 0.000000 2.493561 2.515294 3.659814 5.234925 6.565234 1.398010 2.462866 1.426792 0.000000 1.470880 5.297598 6.450489 2.448869 3.725744 4.273611 5.113111 2.463359 2.879335 0.000000 3.705894 3.645742 2.537035 7.350648 8.530473 2.445654 1.398359 2.468916 2.892293 4.930070 0.000000 2.384452 4.185739 3.772353 6.088411 7.210049 2.780839 2.404801 1.418319 2.480830 3.734563 1.417725 0.000000 2.409152 6.829816 7.875867 1.479688 2.436675 5.768610 6.497845 3.733294 4.385992 1.534184 6.114218 4.781923 0.000000 6.018638 1.490564 1.484729 8.851738 10.201018 2.314479 2.312809 4.658267 3.682368 6.557133 3.686183 4.660272 8.068259 0.000000 2.807400 2.809645 4.495843 4.686334 6.048702 2.170435 3.448366 2.219383 1.091556 2.598468 3.983536 3.484173 4.121269 4.205948 0.000000 2.121431 5.043893 6.393182 2.671736 4.074008 4.169781 5.135731 2.757226 2.829479 1.112167 5.130405 4.075248 2.194382 6.362709 2.361224 0.000000 2.131061 5.050651 6.405887 2.753904 3.946822 4.177516 5.146988 2.767734 2.835731 1.107569 5.143847 4.088444 2.180395 6.363827 2.357858 1.803722 0.000000 4.577666 4.500000 2.852167 8.276008 9.401677 3.441554 2.178097 3.463713 3.985033 5.893963 1.092750 2.193626 6.974134 4.232746 5.076217 6.133271 6.147797 0.000000 2.553712 5.278841 4.703244 6.171940 7.150908 3.873503 3.407703 2.162259 3.454463 4.021918 2.187973 1.093240 4.755208 5.702840 4.371407 4.496801 4.509984 2.542794 0.000000 2.732597 7.264656 8.179598 2.089660 2.546124 6.158780 6.792550 4.053237 4.819023 2.175998 6.311538 4.960532 1.101405 8.446055 4.644396 3.102039 2.464689 7.107496 4.817150 0.000000 2.549954 7.243083 8.064109 2.186900 2.909230 6.092185 6.664291 3.907556 4.766638 2.170222 6.120597 4.746603 1.115187 8.394735 4.668094 2.595188 3.088482 6.887301 4.545081 1.788669 0.000000 6.700477 2.121228 2.120877 9.426168 10.810993 3.057520 3.058773 5.362771 4.364213 7.192083 4.374046 5.366980 8.703031 1.103802 4.808537 6.850381 7.084285 4.845056 6.391656 9.181928 8.965581 0.000000 6.655807 2.121881 2.122240 9.413081 10.724396 3.028979 3.029803 5.320051 4.328602 7.150372 4.337323 5.323772 8.656533 1.104708 4.775674 7.051988 6.808593 4.811748 6.345946 8.937749 9.078069 1.839700 0.000000 4.024317 7.446070 8.913125 1.033281 2.069532 6.664683 7.642186 5.097462 5.305086 2.738945 7.527431 6.324489 2.102926 8.826774 4.687749 2.525430 3.186812 8.475410 6.479174 2.976103 2.504625 9.291352 9.462004 0.000000 5.332339 9.549535 10.776036 2.109198 1.026642 8.608767 9.413953 6.663709 7.213410 4.349250 9.030059 7.675518 2.948915 10.871837 6.754948 4.605808 4.755872 9.854580 7.519698 3.135266 3.052287 11.436648 11.459223 2.446213 0.000000 5.546706 9.233541 10.693950 2.053953 1.019596 8.443235 9.393695 6.754628 7.063690 4.335721 9.189988 7.912479 3.229468 10.620354 6.444059 4.668775 4.325509 10.095888 7.922711 3.223733 3.862181 11.248016 11.071907 2.633713 1.734432 0.000000 C9H12N2O3 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 0 184.10789999999997 AuxInfo=1/0/N:12,11,13,10,9,14,8,7,6,5,4,1,3,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3/rA:26OOONNC3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;s4;s2;s3s6;s1;s6s8;s1;s7;s8s11;s4s10;s2s3;s9;s10;s10;s11;s12;s13;s13;s14;s14;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0973064 0.2418630 0.2183721 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= 5147 LenP2D= 17300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.82D-04 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -684.206781846676 -684.250520164554 -0.043738317878 -684.363730035069 -0.113209870515 -684.366491869543 -0.002761834473 -684.382574937185 -0.016083067642 -684.383489297961 -0.000914360776 -684.383526076617 -0.000036778656 -684.383532992336 -0.000006915719 -684.383580504692 -0.000047512356 -684.383580418527 0.000000086165 -684.383580712183 -0.000000293656 -684.383580743645 -0.000000031462 -684.383580748929 -0.000000005283 -684.383580749311 -0.000000000382 -684.383580749359 -0.000000000048 -684.383580749352 0.000000000007 -684.383580749 16 6.812477873337e+02 -3.293717248640e+03 1.081146289686e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885053. IVT= 101858 IEndB= 101858 NGot= 4160749568 MDV= 4069110496 LenX= 4069110496 LenY= 4069083159 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= 4160749140 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790972. 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= 7.19D-15 1.23D-09 XBig12= 3.04D+02 1.02D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.19D-15 1.23D-09 XBig12= 1.43D+02 2.74D+00. 78 vectors produced by pass 2 Test12= 7.19D-15 1.23D-09 XBig12= 6.89D-01 1.00D-01. 78 vectors produced by pass 3 Test12= 7.19D-15 1.23D-09 XBig12= 6.41D-04 2.72D-03. 54 vectors produced by pass 4 Test12= 7.19D-15 1.23D-09 XBig12= 8.45D-08 3.57D-05. 8 vectors produced by pass 5 Test12= 7.19D-15 1.23D-09 XBig12= 6.01D-12 2.60D-07. 2 vectors produced by pass 6 Test12= 7.19D-15 1.23D-09 XBig12= 8.20D-16 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 376 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.538 8.017 118.650 -1.469 0.655 67.097 295.813 19.354 243.772 -3.123 0.809 103.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT699S 2017-05-16T08:09:40.000+02:00 -18.80815 -18.80439 -18.78737 -14.01269 -13.99858 -10.01465 -9.96906 -9.96505 -9.96085 -9.95112 -9.91889 -9.91404 -9.91296 -9.90237 -1.02282 -0.96405 -0.93977 -0.87749 -0.78354 -0.72978 -0.69185 -0.68494 -0.64785 -0.60652 -0.57081 -0.55505 -0.54222 -0.48326 -0.47331 -0.46441 -0.46105 -0.45706 -0.44550 -0.42311 -0.41482 -0.40291 -0.39715 -0.37527 -0.36020 -0.35577 -0.34489 -0.33017 -0.31404 -0.31364 -0.30999 -0.29758 -0.28259 -0.23967 -0.21359 -0.18877 -0.18241 -0.16789 -0.03523 -0.01595 0.02712 0.04298 0.05427 0.06227 0.06991 0.07972 0.10392 0.11039 0.11224 0.12264 0.14078 0.14605 0.15397 0.15431 0.16684 0.16926 0.18044 0.18203 0.19154 0.19672 0.21499 0.22104 0.23611 0.23963 0.24682 0.25468 0.26820 0.27105 0.28811 0.29370 0.30303 0.31286 0.31705 0.34847 0.35258 0.35614 0.37747 0.37918 0.38539 0.39243 0.40182 0.41595 0.42558 0.42871 0.43091 0.44490 0.46362 0.47070 0.48941 0.49597 0.50888 0.53109 0.53479 0.55663 0.60221 0.61292 0.62753 0.63742 0.64657 0.69565 0.73019 0.74795 0.75464 0.75892 0.79792 0.82179 0.83493 0.83713 0.85732 0.89764 0.91208 0.92926 0.93052 0.94790 0.95453 0.96976 0.98055 1.00068 1.01896 1.04403 1.07216 1.08826 1.10877 1.12736 1.14653 1.17325 1.20062 1.20798 1.24517 1.27498 1.31368 1.43183 1.48337 1.71966 1.75099 1.83368 22.25877 22.45698 22.50816 22.52218 22.56792 22.62262 22.62805 22.70252 22.77182 31.39827 31.46734 41.52117 41.54508 41.58221 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 N N C C C C C C C C C H H H H H H H H H H H H -0.272079 -0.273674 -0.269754 -0.302066 -0.578222 0.212138 0.157646 0.378898 -0.459233 -0.275860 -0.301998 -0.372119 -0.370094 -0.199096 0.270797 0.189527 0.228299 0.250342 0.253242 0.247653 0.201592 0.234727 0.233637 0.247040 0.267853 0.300804 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 N N C C C C C C C C C -0.272079 -0.273674 -0.269754 -0.055027 -0.009565 0.212138 0.157646 0.378898 -0.188436 0.141966 -0.051655 -0.118877 0.079151 0.269268 0.00000 6.57708341e-01 -6.29190946e-01 5.54644338e-01 1.84537554e+02 8.01690302e+00 1.18650080e+02 -1.46939322e+00 6.54954240e-01 6.70966343e+01 -71.9475 -2.4804 -0.0007 0.0004 0.0006 7.9550 10.3465 32.9065 56.3344 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 -71.9407 32.8737 56.3099 76.5728 86.4529 135.5748 164.7879 200.7437 221.6868 254.7133 325.2022 338.0231 381.1289 414.0070 424.1762 464.5987 488.8085 541.8716 594.1354 597.7455 676.8846 704.1752 712.7632 745.5274 780.8618 802.3597 825.0385 842.2645 847.8201 906.1850 922.6727 974.8825 985.5985 1018.7681 1052.2822 1065.9470 1087.8217 1119.2729 1125.0006 1125.5575 1161.9850 1170.4747 1187.6693 1240.4023 1258.8503 1267.5984 1275.4784 1318.3105 1364.7624 1377.7214 1396.6160 1445.1412 1467.4096 1474.8311 1482.1099 1489.0235 1493.5659 1608.7603 1638.0790 1651.2826 2913.8765 2942.5791 3004.9808 3022.8394 3081.2251 3089.3330 3166.7268 3186.7540 3192.5765 3349.9416 3423.4149 3600.9504 2.4039 4.7155 4.2292 3.4715 2.2183 2.5393 7.8033 3.6988 6.1958 5.8238 7.3150 2.4124 1.5283 1.8591 3.0315 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