Gaussian 09 GINC-KIMIK2031 CBGUSER 000084647 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 246.15409999999986 0 1 AuxInfo=1/0/N:19,17,18,9,10,11,12,15,16,7,6,8,14,13,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:30OO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;;s1s6;;s6;s6;s8;s8;s1s2s8;s5;s11s14;s12s14;s9;s10;s17s18;s7;s7;s11;s12;s9;s10;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26707.inp" -scrdir="/scratch/" chk=000084647.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 000084647 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 15 16 17 17 18 18 19 7 13 13 5 5 14 7 9 10 20 21 11 12 13 17 24 18 25 15 22 16 23 15 16 26 27 19 28 19 29 30 1.4317 1.3683 1.2382 1.2549 1.2549 1.4199 1.5005 1.3905 1.3904 1.097 1.097 1.3948 1.3949 1.4542 1.3949 1.0865 1.3949 1.0865 1.395 1.0869 1.3949 1.0865 1.3949 1.3949 1.087 1.0871 1.3947 1.086 1.3949 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 7 3 3 4 7 7 9 1 1 1 6 6 20 11 11 12 6 6 17 6 6 18 8 8 15 8 8 16 1 1 2 5 5 15 11 11 14 12 12 14 9 9 19 10 10 19 17 17 18 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 4 14 14 9 10 10 6 20 21 20 21 21 12 13 13 17 24 24 18 25 25 15 22 22 16 23 23 2 8 8 15 16 16 14 26 26 14 27 27 19 28 28 19 29 29 18 30 30 116.8663 122.0142 118.9923 118.9935 119.6717 119.6865 120.6418 109.0503 109.6429 109.6312 110.3042 110.3049 107.8928 120.0026 119.9916 120.0058 119.68 120.9302 119.3897 119.6701 120.9385 119.3913 119.9971 121.1611 118.8418 120.0059 122.532 117.4621 123.9837 111.5733 124.443 119.9937 120.0022 120.0041 120.0003 117.9805 122.0192 119.99 118.0093 122.0007 119.9984 119.9994 120.0021 120.0082 120.0019 119.9899 120.0016 119.9961 120.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 13 13 13 7 7 3 3 4 4 9 9 9 10 10 10 7 7 10 10 7 7 9 9 12 12 13 13 11 11 13 13 11 11 12 12 6 6 24 24 6 6 25 25 8 8 22 22 8 8 23 23 5 5 16 16 5 5 15 15 9 9 28 28 10 10 29 29 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 7 7 7 13 13 14 14 14 14 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 6 20 21 2 8 15 16 15 16 1 20 21 1 20 21 17 24 17 24 18 25 18 25 15 22 15 22 16 23 16 23 1 2 1 2 19 28 19 28 19 29 19 29 14 26 14 26 14 27 14 27 11 26 11 26 12 27 12 27 18 30 18 30 17 30 17 30 -179.9998 59.1333 -59.1394 0.0041 -179.9394 -0.0005 179.9995 179.9786 -0.0214 -89.9802 30.4812 149.5723 89.9951 -149.5435 -30.4523 179.9912 0.1286 0.0162 -179.8465 -179.9846 -0.125 -0.0095 179.8501 0.0047 -179.9958 179.9776 -0.0229 0.0 179.9908 -179.9729 0.018 179.9436 0.0004 -0.0835 179.9733 -0.0181 -179.9619 179.8466 -0.0972 0.0048 179.9577 -179.857 0.0959 -0.0095 179.9969 179.991 -0.0027 0.0 179.9927 -179.9913 0.0014 -179.9905 0.0029 0.0095 -179.9971 179.9952 0.0029 -0.0048 -179.9971 0.0136 -179.9678 179.9574 -0.024 -0.0069 179.9745 -179.9598 0.0216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 7790 LenP2D= 25386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.46D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00759 0.01273 0.01371 0.01429 0.01624 0.01907 0.01953 0.02111 0.02153 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02160 0.02168 0.02186 0.02188 0.02212 0.05470 0.05911 0.06612 0.09598 0.10769 0.12196 0.13808 0.15984 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16028 0.19256 0.21850 0.22000 0.22000 0.22025 0.22176 0.23234 0.23576 0.24984 0.25000 0.25001 0.25014 0.25080 0.25432 0.26391 0.30756 0.33050 0.34015 0.34141 0.35154 0.35166 0.35180 0.35220 0.35235 0.35262 0.35277 0.35292 0.35498 0.39883 0.40595 0.42294 0.42348 0.42741 0.43244 0.46364 0.46477 0.46488 0.46490 0.46517 0.46778 0.47123 0.49238 0.51754 0.77505 0.81451 0.88495 RFO step: Lambda=-2.13856661D-07. 1 2 0.00028729 0.00000006 0.00000245 0.00000245 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.85547 2.63179 2.37356 2.43838 2.43839 2.81243 2.84642 2.67940 2.67940 2.08656 2.08656 2.68173 2.68202 2.82973 2.66904 2.07258 2.66904 2.07258 2.65756 2.06796 2.65986 2.06520 2.66920 2.66874 2.06501 2.06511 2.67310 2.07009 2.67310 2.07009 2.07051 2.01303 2.16771 2.05756 2.05792 2.10228 2.10228 2.07862 1.87775 1.87335 1.87335 1.97081 1.97080 1.89282 2.09960 2.05608 2.12751 2.10356 2.08653 2.09310 2.10356 2.08653 2.09310 2.09888 2.07026 2.11405 2.09471 2.08092 2.10755 2.15451 1.95264 2.17604 2.07286 2.07324 2.13709 2.06645 2.12999 2.08675 2.06964 2.12786 2.08568 2.09444 2.09375 2.09499 2.09444 2.09375 2.09499 2.09175 2.09572 2.09572 3.14155 1.01580 -1.01590 -0.00019 -3.14143 -0.00032 3.14126 -3.14129 0.00028 -1.57072 0.49320 2.64855 1.57090 -2.64837 -0.49301 3.13764 -0.00313 -0.00398 3.13844 -3.13764 0.00313 0.00398 -3.13844 0.00000 -3.14159 3.14158 -0.00001 0.00001 -3.14159 -3.14157 0.00002 3.14138 0.00014 -0.00022 -3.14146 0.00188 3.13953 -3.14054 -0.00288 -0.00188 -3.13953 3.14054 0.00288 -0.00001 3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 3.14159 -0.00001 0.00001 -3.14158 -3.14158 0.00001 -0.00001 3.14158 0.00027 3.13783 -3.13738 0.00018 -0.00027 -3.13783 3.13738 -0.00018 0.00002 -0.00006 0.00016 0.00019 0.00020 0.00003 0.00005 0.00003 0.00004 0.00001 0.00001 0.00002 0.00002 0.00006 0.00003 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00003 0.00004 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00006 -0.00007 0.00003 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00003 -0.00005 0.00002 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00004 0.00004 0.00011 0.00011 0.00007 0.00001 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 0.00008 0.00000 0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00005 0.00006 -0.00003 -0.00003 -0.00005 0.00001 -0.00007 0.00006 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00005 0.00004 0.00000 -0.00009 0.00009 -0.00006 0.00002 0.00004 -0.00003 -0.00004 0.00007 -0.00006 0.00011 -0.00005 -0.00004 0.00009 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00013 0.00015 0.00015 -0.00015 -0.00015 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00006 -0.00003 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00013 -0.00013 0.00013 -0.00013 0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00000 0.00003 0.00003 0.00001 0.00000 0.00006 -0.00017 0.00015 0.00013 0.00014 -0.00004 0.00017 0.00004 0.00004 0.00001 0.00001 -0.00001 0.00001 0.00007 0.00005 0.00001 0.00005 0.00001 0.00006 0.00001 0.00004 0.00003 0.00006 0.00008 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00030 -0.00030 0.00014 0.00016 0.00002 0.00002 -0.00004 0.00009 0.00003 0.00003 -0.00003 -0.00003 -0.00008 -0.00017 0.00009 0.00008 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00007 0.00016 -0.00023 0.00007 0.00015 -0.00022 0.00017 0.00000 -0.00017 0.00016 0.00016 -0.00033 0.00018 -0.00033 0.00015 0.00018 -0.00033 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00004 -0.00004 0.00015 0.00017 -0.00016 -0.00014 -0.00001 0.00007 -0.00009 -0.00004 0.00004 -0.00012 0.00009 0.00003 0.00012 0.00006 -0.00009 -0.00003 -0.00012 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00002 0.00005 -0.00003 -0.00013 -0.00004 -0.00007 0.00002 0.00013 0.00004 0.00007 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00014 0.00003 0.00005 -0.00006 -0.00014 -0.00003 -0.00005 0.00006 -0.00003 -0.00013 0.00018 0.00024 0.00025 0.00003 0.00018 0.00007 0.00007 0.00004 0.00004 0.00003 0.00003 0.00015 0.00006 0.00004 0.00006 0.00004 0.00005 0.00003 0.00002 0.00004 0.00007 0.00010 0.00001 0.00000 0.00004 0.00003 0.00004 0.00003 0.00003 0.00029 -0.00028 0.00013 0.00015 0.00003 0.00003 -0.00006 0.00011 0.00009 0.00008 -0.00006 -0.00006 -0.00013 -0.00015 0.00002 0.00013 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00008 0.00011 -0.00019 0.00007 0.00006 -0.00013 0.00011 0.00002 -0.00013 0.00013 0.00012 -0.00025 0.00012 -0.00022 0.00010 0.00014 -0.00024 0.00010 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00004 0.00004 0.00016 -0.00017 0.00030 0.00032 -0.00031 -0.00029 -0.00001 0.00013 -0.00015 -0.00004 0.00010 -0.00017 0.00006 0.00003 0.00009 0.00006 -0.00006 -0.00003 -0.00009 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00017 -0.00016 0.00017 -0.00016 -0.00010 -0.00004 -0.00007 -0.00001 0.00010 0.00004 0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00011 0.00000 0.00005 -0.00006 -0.00011 0.00000 -0.00005 0.00006 2.85544 2.63166 2.37374 2.43862 2.43864 2.81246 2.84660 2.67947 2.67947 2.08660 2.08660 2.68176 2.68206 2.82988 2.66910 2.07261 2.66910 2.07261 2.65761 2.06799 2.65988 2.06524 2.66927 2.66884 2.06502 2.06512 2.67315 2.07012 2.67315 2.07012 2.07054 2.01331 2.16743 2.05769 2.05807 2.10231 2.10231 2.07856 1.87786 1.87344 1.87343 1.97075 1.97074 1.89269 2.09944 2.05610 2.12764 2.10359 2.08649 2.09310 2.10359 2.08649 2.09310 2.09896 2.07036 2.11386 2.09478 2.08098 2.10742 2.15462 1.95266 2.17591 2.07299 2.07336 2.13684 2.06657 2.12976 2.08685 2.06978 2.12762 2.08579 2.09444 2.09374 2.09500 2.09444 2.09374 2.09500 2.09173 2.09572 2.09572 3.14155 1.01577 -1.01586 -0.00003 3.14159 -0.00001 3.14158 3.14158 -0.00001 -1.57073 0.49333 2.64841 1.57086 -2.64826 -0.49319 3.13770 -0.00310 -0.00389 3.13850 -3.13770 0.00310 0.00389 -3.13850 0.00000 -3.14159 3.14158 0.00000 0.00000 -3.14159 -3.14158 0.00001 3.14156 -0.00001 -0.00005 3.14157 0.00178 3.13950 -3.14061 -0.00289 -0.00178 -3.13950 3.14061 0.00289 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00038 3.13783 -3.13733 0.00012 -0.00038 -3.13784 3.13733 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000033 0.001122 0.000287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.675604e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 15 16 17 17 18 18 19 7 13 13 5 5 14 7 9 10 20 21 11 12 13 17 24 18 25 15 22 16 23 15 16 26 27 19 28 19 29 30 1.511 1.3927 1.256 1.2903 1.2903 1.4883 1.5063 1.4179 1.4179 1.1042 1.1042 1.4191 1.4193 1.4974 1.4124 1.0968 1.4124 1.0968 1.4063 1.0943 1.4075 1.0929 1.4125 1.4122 1.0928 1.0928 1.4145 1.0954 1.4145 1.0954 1.0957 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 7 3 3 4 7 7 9 1 1 1 6 6 20 11 11 12 6 6 17 6 6 18 8 8 15 8 8 16 1 1 2 5 5 15 11 11 14 12 12 14 9 9 19 10 10 19 17 17 18 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 4 14 14 9 10 10 6 20 21 20 21 21 12 13 13 17 24 24 18 25 25 15 22 22 16 23 23 2 8 8 15 16 16 14 26 26 14 27 27 19 28 28 19 29 29 18 30 30 115.3379 124.2007 117.8894 117.91 120.4519 120.452 119.0961 107.5874 107.3351 107.3349 112.9189 112.9187 108.4508 120.298 117.8048 121.8972 120.5251 119.5491 119.9258 120.5251 119.5491 119.9258 120.2572 118.6169 121.1259 120.0182 119.2281 120.7537 123.4442 111.8778 124.6779 118.7662 118.7877 122.4461 118.3988 122.0393 119.5619 118.5817 121.9174 119.5009 120.0026 119.963 120.0341 120.0025 119.963 120.0341 119.8483 120.0756 120.0757 -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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 13 13 13 7 7 3 3 4 4 9 9 9 10 10 10 7 7 10 10 7 7 9 9 12 12 13 13 11 11 13 13 11 11 12 12 6 6 24 24 6 6 25 25 8 8 22 22 8 8 23 23 5 5 16 16 5 5 15 15 9 9 28 28 10 10 29 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 7 7 7 13 13 14 14 14 14 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 6 20 21 2 8 15 16 15 16 1 20 21 1 20 21 17 24 17 24 18 25 18 25 15 22 15 22 16 23 16 23 1 2 1 2 19 28 19 28 19 29 19 29 14 26 14 26 14 27 14 27 11 26 11 26 12 27 12 27 18 30 18 30 17 30 17 179.9974 58.2011 -58.2066 -0.0107 180.0093 -0.0181 179.981 180.0171 0.0161 -89.9955 28.2583 151.751 90.006 -151.7402 -28.2475 179.7737 -0.1793 -0.2278 179.8192 -179.7737 0.1793 0.2278 -179.8192 -0.0002 -180.0 179.9992 -0.0005 0.0005 -179.9997 -179.9989 0.0009 179.988 0.0083 -0.0126 180.0077 0.1077 179.8821 -179.9395 -0.1651 -0.1076 -179.882 179.9396 0.1652 -0.0004 -180.0001 179.9993 -0.0004 -0.0001 179.9999 -179.9999 0.0001 -180.0002 -0.0005 0.0008 -179.9995 180.0005 0.0005 -0.0006 179.9995 0.0156 179.7847 -179.7587 0.0104 -0.0156 -179.7847 179.7586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:19,17,18,9,10,11,12,15,16,7,6,8,14,13,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:30OO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;;s1s6;;s6;s6;s8;s8;s1s2s8;s5;s11s14;s12s14;s9;s10;s17s18;s7;s7;s11;s12;s9;s10;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302041 0.000000 7.177744 6.972562 0.000000 6.777688 7.287245 2.195280 0.000000 6.296926 6.445446 1.254911 1.254899 0.000000 2.388223 4.194221 9.429297 8.737931 8.448995 0.000000 1.431676 2.718949 8.573926 8.206750 7.721397 1.500514 0.000000 2.334583 2.384262 4.941202 4.941397 4.209591 4.709207 3.662884 0.000000 3.216391 5.023576 9.946069 9.134215 8.929417 1.390533 2.500179 5.399608 0.000000 3.216609 5.023735 9.947641 9.135272 8.930781 1.390392 2.500246 5.400545 2.416101 0.000000 3.633067 2.857848 4.121865 4.721740 3.714162 6.020900 4.844844 1.394759 6.713441 6.714765 0.000000 2.655698 3.619861 4.721569 4.121996 3.714097 4.735570 4.085217 1.394917 5.293249 5.293942 2.415962 0.000000 1.368301 1.238200 6.367256 6.367517 5.663811 3.662591 2.385895 1.454221 4.463434 4.463675 2.467364 2.467676 0.000000 4.914699 5.048580 2.306082 2.306086 1.419851 7.129240 6.330457 2.789740 7.662418 7.663715 2.416105 2.415930 4.243961 0.000000 4.748861 4.250804 2.727661 3.569938 2.437616 7.111746 6.066488 2.415930 7.736249 7.737745 1.394957 2.789691 3.746518 1.394918 0.000000 4.050347 4.796470 3.569989 2.727840 2.437700 6.062247 5.478932 2.416141 6.541966 6.542900 2.789935 1.394920 3.746787 1.394896 2.416099 0.000000 4.438598 6.377840 10.917735 9.887260 9.830012 2.408367 3.782025 6.577067 1.394911 2.789912 7.931466 6.269742 5.749783 8.640891 8.866384 7.417105 0.000000 4.438629 6.377895 10.919039 9.888087 9.831112 2.408127 3.781969 6.577717 2.789636 1.394914 7.932482 6.270179 5.749869 8.641906 8.867574 7.417778 2.415900 0.000000 4.937446 6.956758 11.372965 10.243295 10.251066 2.780777 4.281291 7.093061 2.415890 2.416131 8.475451 6.704943 6.295097 9.091066 9.380970 7.818205 1.394741 1.394878 0.000000 2.075818 2.687563 8.891536 8.664321 8.108488 2.144143 1.097005 4.005714 2.641641 3.356158 5.048394 4.592662 2.667187 6.709864 6.322591 5.965035 4.011597 4.514143 4.774104 0.000000 2.075687 2.687450 8.892354 8.664676 8.109118 2.144166 1.097024 4.006185 3.356278 2.641737 5.049239 4.592801 2.667058 6.710482 6.323473 5.965332 4.514422 4.011725 4.774348 1.773800 0.000000 4.039732 2.591047 4.764638 5.673391 4.578164 6.366214 5.034785 2.166947 7.102726 7.104116 1.086927 3.408652 2.704248 3.393159 2.142461 3.876702 8.397547 8.398635 8.975588 5.097594 5.098604 0.000000 2.334175 3.965309 5.661174 4.744922 4.563363 3.996292 3.660799 2.180887 4.484778 4.484856 3.416892 1.086480 2.728120 3.382763 3.875407 2.126986 5.334765 5.334664 5.712346 4.282789 4.282445 4.332126 0.000000 3.312586 4.851987 9.764167 9.062272 8.800271 2.160372 2.717344 5.287582 1.086513 3.404773 6.514604 5.281317 4.370747 7.536009 7.540363 6.504555 2.147983 3.876103 3.396352 2.455372 3.697747 6.853313 4.595276 0.000000 3.313176 4.852508 9.767212 9.064333 8.802918 2.160315 2.717647 5.289504 3.404831 1.086493 6.517258 5.282743 4.371412 7.538551 7.543309 6.506404 3.876358 2.147987 3.396560 3.697828 2.455610 6.856107 4.595579 4.309501 0.000000 5.711907 4.892944 2.460342 3.946153 2.698696 8.094494 6.970214 3.386981 8.731619 8.733298 2.133169 3.876237 4.599388 2.176086 1.087032 3.414353 9.896667 9.898041 10.431036 7.157584 7.158635 2.429299 4.962218 8.492423 8.495714 0.000000 4.647392 5.727388 3.946011 2.460270 2.698547 6.380635 6.034373 3.387431 6.756008 6.756692 3.876546 2.133495 4.600016 2.175921 3.414291 1.087086 7.456370 7.456827 7.783026 6.584101 6.584180 4.963426 2.406478 6.783665 6.785032 4.335873 0.000000 5.248773 7.134053 11.457481 10.369343 10.363127 3.393341 4.652675 7.276526 2.154083 3.875928 8.605157 6.921358 6.509986 9.223195 9.492596 7.997816 1.086016 3.400079 2.153960 4.709838 5.459539 9.084525 5.992664 2.471120 4.962370 10.515800 7.979256 0.000000 5.249135 7.134473 11.459974 10.370989 10.365255 3.393311 4.652905 7.277887 3.875832 2.154262 8.607146 6.922351 6.510448 9.225173 9.494883 7.999196 3.400143 1.086196 2.154102 5.459521 4.710236 9.086647 5.992775 4.962294 2.471271 10.518417 7.980255 4.297001 0.000000 5.989168 8.039042 12.220025 10.967126 11.065233 3.866799 5.367312 8.093001 3.400046 3.400283 9.482962 7.612618 7.352833 9.963450 10.335130 8.650938 2.153900 2.154090 1.086021 5.839335 5.839599 10.019639 6.582876 4.291509 4.291715 11.397684 8.516324 2.480731 2.480860 0.000000 0.8605136 0.1426897 0.1279921 -10.04485 -9.98508 -9.96689 -9.95341 -9.94568 -9.94471 -9.94205 -9.94025 -9.92497 -9.91647 -9.91645 -9.91617 -9.91579 -9.91563 -1.15188 -1.04661 -0.98101 -0.96272 -0.84349 -0.80493 -0.78014 -0.73276 -0.72180 -0.69544 -0.69032 -0.64873 -0.59153 -0.57897 -0.56669 -0.55180 -0.53501 -0.51522 -0.49809 -0.49279 -0.48168 -0.46713 -0.46054 -0.43743 -0.43160 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6.728095 2.177917 3.921586 3.441677 2.509041 3.752155 6.888325 4.767726 0.000000 3.369303 4.901893 10.024496 9.350332 9.068559 2.178780 2.743859 5.410251 3.438414 1.096760 6.637135 5.471663 4.440882 7.724769 7.711462 6.728636 3.921585 2.177917 3.441677 3.752103 2.508961 6.888929 4.767940 4.344234 0.000000 5.833634 4.973792 2.426240 3.972148 2.691214 8.267225 7.135051 3.453610 8.930591 8.931017 2.191428 3.936041 4.687845 2.170765 1.092757 3.453924 10.110129 10.110507 10.653286 7.256933 7.257201 2.551723 5.028830 8.680160 8.680938 0.000000 4.843304 5.863121 3.971242 2.426066 2.690366 6.702137 6.326279 3.451841 7.095477 7.095757 3.931682 2.191312 4.736774 2.169935 3.453574 1.092811 7.812412 7.812668 8.148695 6.820805 6.820864 5.025795 2.544160 7.107029 7.107526 4.335538 0.000000 5.321542 7.215767 11.766604 10.696207 10.671243 3.448371 4.714261 7.413846 2.177228 3.920263 8.755077 7.119093 6.603283 9.446966 9.698443 8.242829 1.095444 3.441490 2.179928 4.811337 5.562234 9.151950 6.179240 2.506655 5.017021 10.734338 8.337033 0.000000 5.321651 7.215988 11.767437 10.696949 10.671874 3.448370 4.714261 7.414177 3.920264 2.177229 8.755543 7.119412 6.603421 9.447519 9.699010 8.243273 3.441491 1.095444 2.179929 5.562201 4.811295 9.152406 6.179407 5.017022 2.506655 10.734969 8.337459 4.347645 0.000000 6.069930 8.133693 12.550581 11.311603 11.391137 3.935550 5.441807 8.238353 3.441329 3.441330 9.645008 7.816407 7.456601 10.202638 10.556201 8.906430 2.180558 2.180559 1.095666 5.959825 5.959823 10.099235 6.777810 4.346916 4.346916 11.629677 8.890170 2.511917 2.511918 0.000000 0.8636928 0.1349021 0.1218820 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= 204 204 204 204 204 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 7712 LenP2D= 25023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.15D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 204 204 204 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -894.102092893167 -894.117238288975 -0.015145395808 -891.900940149842 2.216298139133 -894.321683050304 -2.420742900462 -894.447051100218 -0.125368049914 -894.282403266667 0.164647833551 -894.499084966782 -0.216681700114 -894.520371672768 -0.021286705986 -894.523817495638 -0.003445822870 -894.526728555801 -0.002911060163 -894.526800167141 -0.000071611340 -894.526805496447 -0.000005329306 -894.526678277095 0.000127219352 -894.526640696894 0.000037580201 -894.526682672721 -0.000041975827 -894.526684860396 -0.000002187675 -894.526684937173 -0.000000076777 -894.526684945864 -0.000000008690 -894.526684993141 -0.000000047277 -894.526684994785 -0.000000001644 -894.526684994974 -0.000000000190 -894.526684994974 0.000000000000 -894.526684995 22 8.916757592841e+02 -4.628406839038e+03 1.572514816327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.13417062e+00 6.67158799e-02 4.22045359e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.011256309 -0.020813009 -0.000021448 0.005565178 0.027561267 -0.000030793 -0.039431829 0.032676928 0.000067992 0.008101323 -0.050526854 -0.000044482 -0.005434423 -0.002970146 -0.000037864 -0.017177000 0.016155785 0.000116274 0.028393796 0.011772024 -0.000040884 0.001284317 -0.005454572 -0.000072627 0.002552797 -0.002656611 0.012402629 0.002618088 -0.002715915 -0.012463703 -0.009748658 0.007749535 0.000019965 -0.003068261 -0.017601105 -0.000012607 -0.000026488 0.001053066 0.000116845 0.023300091 0.012999594 0.000021854 -0.007993969 0.016928320 0.000018418 0.008577310 -0.014957633 -0.000018609 0.003677213 -0.004432411 0.011440961 0.003811974 -0.004534141 -0.011474349 0.008728983 -0.009350872 -0.000090019 -0.001661761 0.005159080 0.004025144 -0.001637243 0.005162329 -0.004008867 0.004199676 0.004591795 -0.000001227 0.005996663 0.003279106 0.000003715 -0.003228613 0.003681106 0.004806377 -0.003228103 0.003686660 -0.004816814 -0.006529298 -0.002958193 0.000000904 -0.005929991 -0.004059350 0.000002095 0.002444632 -0.002381804 0.005619605 0.002402763 -0.002329789 -0.005516740 0.004697142 -0.004714189 -0.000011744 0.050526854 0.011220892 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -894.544623564517 -894.544714899740 -0.000091335223 -894.544715392411 -0.000000492671 -894.544684584786 0.000030807626 -894.544682356783 0.000002228003 -894.544684893411 -0.000002536628 -894.544684856496 0.000000036914 -894.544684988534 -0.000000132038 -894.544685020280 -0.000000031746 -894.544685020818 -0.000000000538 -894.544685020895 -0.000000000077 -894.544685020894 0.000000000001 -894.544685021 12 8.903589690619e+02 -4.578390553503e+03 1.548456549868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823526 -18.809215 -18.809206 -18.777981 -14.219607 -10.047673 -9.989709 -9.973488 -9.960005 -9.949432 -9.949394 -9.946222 -9.945749 -9.933295 -9.923500 -9.923476 -9.923197 -9.922316 -9.922264 -1.118697 -1.023818 -0.963539 -0.946317 -0.830480 -0.795434 -0.761064 -0.723990 -0.717935 -0.690922 -0.675775 -0.641252 -0.589867 -0.573981 -0.563410 -0.545673 -0.530213 -0.508220 -0.486320 -0.477240 -0.476675 -0.461337 -0.449687 -0.436265 -0.430759 -0.424081 -0.414693 -0.412910 -0.411809 -0.393695 -0.389931 -0.375479 -0.373750 -0.351555 -0.345399 -0.338809 -0.329117 -0.315536 -0.314177 -0.278765 -0.275709 -0.269901 -0.265263 -0.264845 -0.253107 -0.246628 -0.242177 -0.237420 -0.151343 -0.094868 -0.075152 -0.064149 -0.053602 -0.014174 0.039439 0.050054 0.077916 0.079662 0.083674 0.093130 0.097806 0.117816 0.125312 0.129561 0.132410 0.133905 0.137929 0.141659 0.148566 0.150003 0.160407 0.167653 0.180154 0.192155 0.201973 0.205998 0.219280 0.227680 0.228816 0.247935 0.248551 0.253538 0.264680 0.266405 0.277405 0.290300 0.297489 0.299511 0.305103 0.307316 0.317684 0.318471 0.325193 0.332896 0.338556 0.339478 0.344449 0.351962 0.355169 0.361916 0.372306 0.378640 0.381717 0.384563 0.387906 0.392180 0.399494 0.405875 0.413173 0.419293 0.426470 0.448777 0.462370 0.468349 0.473716 0.483266 0.498866 0.508524 0.510885 0.536189 0.540315 0.549870 0.588323 0.595053 0.603452 0.604311 0.608153 0.619118 0.636578 0.647719 0.662551 0.666726 0.678387 0.695952 0.702802 0.720080 0.726098 0.741493 0.762789 0.814783 0.819113 0.838356 0.858840 0.873345 0.880523 0.887537 0.896820 0.908358 0.918476 0.930625 0.951193 0.969214 1.007050 1.015826 1.024544 1.048377 1.082766 1.086626 1.087006 1.149434 1.160935 1.189919 1.231130 1.257611 1.285574 1.300771 1.355113 1.368662 1.438871 1.473747 1.534599 1.655845 1.734697 1.754799 22.228558 22.302291 22.454956 22.502906 22.536453 22.538225 22.547421 22.580964 22.619783 22.644646 22.651292 22.687615 22.739553 22.760835 31.332637 41.439688 41.497932 41.538740 41.545212 29.115574 29.115904 29.117627 29.117031 22.046802 15.956024 15.954834 15.957884 15.953601 15.953358 15.954893 15.954220 15.954297 15.954930 15.953826 15.956252 15.956022 15.955938 15.956163 2.499785 2.481837 2.820371 2.806980 1.580564 1.505613 1.804298 1.626303 1.654620 1.607591 1.880159 1.800586 1.527657 2.020101 1.430076 1.563416 1.433852 1.995503 1.862593 1.709590 1.206769 1.977686 1.261740 2.008609 1.490667 1.407805 1.458456 1.424854 1.970779 1.433676 1.190061 1.216184 1.634964 1.338438 1.425763 1.183531 1.731398 1.381001 1.778371 2.172219 2.277726 1.456138 1.450764 2.386874 2.022098 2.563324 1.149582 1.683331 2.371875 2.168812 1.424035 1.562494 1.383847 2.093605 2.183929 2.634221 1.329141 1.898317 1.289610 2.026756 1.479724 1.129644 1.185720 1.594314 1.471986 1.843993 1.361317 1.848292 1.691485 1.336325 2.201786 1.908391 1.358431 2.192066 1.982206 0.884098 1.468807 1.175335 1.827142 1.988088 1.180514 1.634222 1.217749 1.285812 1.716386 1.624214 1.288190 1.536213 1.324817 1.609878 1.719983 1.312440 2.077039 1.257586 2.010746 1.705132 1.900946 1.609190 1.796630 1.538055 2.056885 1.532897 2.041107 1.936847 1.762837 1.789966 2.278122 1.921551 1.739754 2.019579 2.174731 2.152045 1.883171 1.627588 1.848433 2.225587 2.870740 1.950336 2.167008 2.690886 2.030291 2.298982 3.317670 2.406429 2.457981 2.263915 2.067304 2.849871 2.067409 1.834664 2.648028 2.488494 2.545101 2.167255 2.740397 2.530691 2.253031 2.461775 2.383954 2.438260 2.246745 2.744817 2.865917 2.729913 2.724477 2.925702 2.872335 2.961447 2.846679 2.909956 2.912542 2.999319 2.806755 3.061490 3.084188 2.998457 2.935791 2.766728 2.611204 2.549092 2.741502 2.695376 2.798443 2.983882 2.657457 2.736697 3.151268 3.680957 3.011694 2.967209 4.823656 5.040864 5.359736 5.363057 57.410576 57.408017 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6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13244 0.85921 0.95391 0.90278 0.97070 1.18213 1.25015 0.17030 0.39506 0.46517 1.13254 0.85914 0.97631 0.86014 1.31018 1.04833 1.01409 0.44893 0.21474 0.38122 1.13277 0.85881 0.99219 0.93101 1.04033 1.20874 1.03513 0.27089 0.36274 0.36814 1.13277 0.85881 0.99217 0.93064 1.37604 0.87295 1.03539 0.45248 0.18168 0.36836 1.15967 0.83046 0.89551 0.64597 0.99207 0.95538 0.95959 0.14911 0.07244 0.31227 1.17437 0.81399 0.75527 0.39081 0.83906 0.83476 0.92054 0.03154 -0.00424 -0.23093 1.17441 0.81407 0.74540 0.70628 0.70367 0.89590 0.99160 0.03985 0.10596 0.25421 1.17438 0.81386 0.75798 0.48406 0.90042 0.92374 0.77437 -0.07849 -0.21403 0.22947 1.17441 0.81405 0.75499 0.55185 0.83414 0.84138 0.92936 0.16330 0.16200 0.15941 1.17441 0.81405 0.75499 0.55185 0.83414 0.84139 0.92935 0.16326 0.16209 0.15939 1.17440 0.81400 0.75478 0.57471 0.90789 0.96726 0.73157 0.00995 0.16977 0.21558 1.17440 0.81399 0.75417 0.58337 0.95524 0.91949 0.73181 0.11647 0.04217 0.21670 1.17459 0.81388 0.80446 0.22867 0.86653 0.85406 0.73601 0.05819 0.09076 0.16852 1.17443 0.81399 0.77250 0.35931 0.81163 0.92069 0.82960 -0.10015 -0.19329 0.22350 1.17438 0.81404 0.75528 0.56559 0.96531 0.91026 0.74032 0.14783 0.06234 0.21492 1.17438 0.81404 0.75538 0.56001 0.90635 0.96879 0.74020 0.04233 0.16684 0.21609 1.17442 0.81415 0.75656 0.51823 0.83159 0.83763 0.93418 0.13430 0.12772 0.09454 1.17442 0.81415 0.75656 0.51823 0.83160 0.83761 0.93418 0.13435 0.12763 0.09457 1.17443 0.81417 0.75750 0.53251 0.84029 0.84713 0.91027 0.19440 0.19094 -0.03257 0.51129 0.24872 0.51129 0.24873 0.50809 0.20982 0.50898 0.20336 0.51531 0.24886 0.51531 0.24886 0.50580 0.20283 0.50590 0.20407 0.51546 0.25286 0.51546 0.25286 0.51533 0.25077 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.281853 -0.245624 -0.200747 -0.201303 0.027535 0.474836 -0.431343 0.234241 -0.384891 -0.384912 -0.319904 -0.307808 0.204335 0.387798 -0.350265 -0.344416 -0.223320 -0.223319 -0.229077 0.239989 0.239981 0.282087 0.287657 0.235837 0.235835 0.291364 0.290036 0.231675 0.231674 0.233904 0.00000 2.23069698e+00 2.12685488e-02 -2.91097736e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6699 0.0541 -0.0007 5.6701 -126.9692 -115.1418 -102.5050 -16.8495 -0.0011 -0.0037 -12.0972 -0.2698 12.3670 -16.8495 -0.0011 -0.0037 255.2722 -15.2035 -0.0079 22.6134 34.8450 -0.0285 19.9657 -2.5445 -0.0068 -0.0117 -10579.1169 -1427.5545 -336.1663 -681.0968 -0.2888 -91.2415 -0.1254 -0.1641 -0.1006 -1747.0747 -1467.0699 -270.7864 -0.0715 -0.0679 0.1964 0 -894.544685 5.064E-9 5.086E-5 -8.9939892,-0.2005608,9.19455,-12.5271819,-0.0008448,-0.0027551 C01[X(C14H11N1O4)] 2.230697 0.0212685 -0.0002911 @ -0.000069603 0.000062286 -0.000012179 -0.000010935 0.000159652 -0.000015791 -0.000183162 0.000079726 -0.000027759 -0.000042913 -0.000200292 -0.000027577 0.000198456 0.000109683 0.000078146 0.000004355 0.000016640 -0.000000035 -0.000021966 -0.000013807 -0.000000803 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AuxInfo=1/0/N:19,17,18,9,10,11,12,15,16,7,6,8,14,13,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:30OO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;;s1s6;;s6;s6;s8;s8;s1s2s8;s5;s11s14;s12s14;s9;s10;s17s18;s7;s7;s11;s12;s9;s10;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000084647 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:19,17,18,9,10,11,12,15,16,7,6,8,14,13,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:30OO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;;s1s6;;s6;s6;s8;s8;s1s2s8;s5;s11s14;s12s14;s9;s10;s17s18;s7;s7;s11;s12;s9;s10;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21677.inp" -scrdir="/scratch/" chk=000084647-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 000084647 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000051 0.002744 0.001038 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.347918e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1245.0304081862 212 500 212 67 67 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:19,17,18,9,10,11,12,15,16,7,6,8,14,13,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:30OO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;;s1s6;;s6;s6;s8;s8;s1s2s8;s5;s11s14;s12s14;s9;s10;s17s18;s7;s7;s11;s12;s9;s10;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333515 0.000000 7.336988 7.058141 0.000000 6.947990 7.408965 2.280719 0.000000 6.459683 6.549512 1.290337 1.290339 0.000000 2.434654 4.225625 9.674111 9.015003 8.704686 0.000000 1.511050 2.749980 8.790602 8.458940 7.953901 1.506259 0.000000 2.395003 2.441340 5.016696 5.016502 4.281487 4.820797 3.786506 0.000000 3.280037 5.085138 10.220512 9.433687 9.210192 1.417878 2.538502 5.529806 0.000000 3.280135 5.085313 10.221050 9.434159 9.210602 1.417876 2.538502 5.530054 2.444574 0.000000 3.696482 2.882609 4.178815 4.803345 3.779737 6.127617 4.948876 1.419109 6.845960 6.846294 0.000000 2.767698 3.712343 4.806197 4.180894 3.782375 4.923204 4.278343 1.419265 5.491851 5.492082 2.461786 0.000000 1.392681 1.256032 6.473447 6.492557 5.778169 3.718258 2.454388 1.497428 4.543088 4.543199 2.497725 2.550011 0.000000 5.006055 5.089098 2.382540 2.382799 1.488274 7.304551 6.488543 2.793213 7.862324 7.862696 2.421219 2.424360 4.289981 0.000000 4.845061 4.288368 2.773306 3.652510 2.496661 7.267503 6.208976 2.450064 7.919095 7.919484 1.406318 2.843763 3.799400 1.412477 0.000000 4.175236 4.887726 3.652299 2.774056 2.496732 6.279466 5.685838 2.448315 6.775784 6.776086 2.839366 1.407538 3.833484 1.412237 2.475865 0.000000 4.507607 6.454505 11.217880 10.207071 10.131270 2.457547 3.837706 6.712180 1.412394 2.824825 8.076727 6.468500 5.839160 8.858393 9.066368 7.660004 0.000000 4.507679 6.454644 11.218372 10.207509 10.131645 2.457547 3.837707 6.712385 2.824825 1.412395 8.077011 6.468697 5.839247 8.858725 9.066709 7.660272 2.448189 0.000000 5.011957 7.042417 11.686694 10.574174 10.563555 2.839887 4.346142 7.233381 2.448233 2.448234 8.628793 6.907053 6.391609 9.318508 9.590848 8.067566 1.414545 1.414546 0.000000 2.120541 2.673563 9.036437 8.856287 8.275477 2.187083 1.104159 4.077809 2.717842 3.430202 5.091066 4.735636 2.689134 6.804550 6.397755 6.117137 4.109339 4.612242 4.883932 0.000000 2.120538 2.673767 9.036746 8.856504 8.275666 2.187082 1.104159 4.077930 3.430234 2.717799 5.091284 4.735688 2.689172 6.804725 6.397985 6.117233 4.612264 4.109311 4.883931 1.791660 0.000000 4.032970 2.536424 4.858215 5.785218 4.675947 6.380245 5.043091 2.167712 7.147398 7.147725 1.094317 3.442443 2.666670 3.426188 2.183185 3.933288 8.458110 8.458388 9.044914 5.044550 5.044806 0.000000 2.401538 4.016562 5.782841 4.852551 4.672452 4.170714 3.826870 2.173333 4.668952 4.669074 3.445386 1.092859 2.762449 3.424843 3.936423 2.179141 5.522452 5.522556 5.904719 4.405502 4.405452 4.332077 0.000000 3.369134 4.901568 10.023519 9.349485 9.067818 2.178782 2.743859 5.409799 1.096761 3.438413 6.636521 5.471251 4.440678 7.724094 7.710751 6.728095 2.177917 3.921586 3.441677 2.509040 3.752155 6.888324 4.767726 0.000000 3.369304 4.901893 10.024496 9.350332 9.068559 2.178780 2.743860 5.410251 3.438413 1.096760 6.637135 5.471663 4.440881 7.724769 7.711462 6.728636 3.921585 2.177917 3.441677 3.752104 2.508962 6.888930 4.767940 4.344234 0.000000 5.833634 4.973792 2.426240 3.972148 2.691214 8.267225 7.135051 3.453610 8.930591 8.931016 2.191428 3.936040 4.687845 2.170765 1.092757 3.453924 10.110129 10.110507 10.653286 7.256933 7.257201 2.551723 5.028830 8.680160 8.680939 0.000000 4.843304 5.863121 3.971242 2.426066 2.690366 6.702136 6.326279 3.451841 7.095477 7.095757 3.931681 2.191312 4.736774 2.169934 3.453573 1.092810 7.812412 7.812668 8.148696 6.820804 6.820864 5.025795 2.544160 7.107029 7.107526 4.335537 0.000000 5.321543 7.215767 11.766603 10.696207 10.671242 3.448371 4.714261 7.413846 2.177228 3.920263 8.755077 7.119094 6.603283 9.446965 9.698443 8.242829 1.095444 3.441490 2.179928 4.811337 5.562234 9.151950 6.179240 2.506655 5.017021 10.734338 8.337033 0.000000 5.321651 7.215988 11.767437 10.696950 10.671874 3.448370 4.714261 7.414177 3.920263 2.177229 8.755543 7.119412 6.603420 9.447519 9.699010 8.243273 3.441490 1.095444 2.179929 5.562200 4.811295 9.152406 6.179407 5.017022 2.506655 10.734969 8.337459 4.347644 0.000000 6.069930 8.133692 12.550580 11.311603 11.391136 3.935550 5.441807 8.238352 3.441329 3.441330 9.645007 7.816407 7.456601 10.202637 10.556201 8.906430 2.180558 2.180559 1.095665 5.959825 5.959823 10.099235 6.777810 4.346916 4.346916 11.629676 8.890169 2.511917 2.511918 0.000000 C14H11NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:19,17,18,9,10,11,12,15,16,7,6,8,14,13,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:30OO1O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;;s1s6;;s6;s6;s8;s8;s1s2s8;s5;s11s14;s12s14;s9;s10;s17s18;s7;s7;s11;s12;s9;s10;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8636930 0.1349021 0.1218820 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= 9316 NPrTT= 48637 LenC2= 7712 LenP2D= 25023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.15D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 204 204 204 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -894.112711533284 -894.127224708824 -0.014513175540 -891.859949092721 2.267275616103 -894.298558518622 -2.438609425901 -894.456619882404 -0.158061363782 -894.175257313714 0.281362568689 -894.491986691420 -0.316729377706 -894.525494478615 -0.033507787195 -894.541737269111 -0.016242790497 -894.544578549607 -0.002841280495 -894.544695540219 -0.000116990612 -894.544705835110 -0.000010294891 -894.544678507291 0.000027327819 -894.544630191966 0.000048315325 -894.544683412747 -0.000053220781 -894.544686392218 -0.000002979471 -894.544686498147 -0.000000105929 -894.544686493558 0.000000004589 -894.544686550782 -0.000000057224 -894.544686552338 -0.000000001557 -894.544686552496 -0.000000000158 -894.544686552540 -0.000000000044 -894.544686553 22 8.903589697136e+02 -4.578390665490e+03 1.548456601037e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735116. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.04D-14 1.08D-09 XBig12= 5.34D+02 1.54D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.04D-14 1.08D-09 XBig12= 3.57D+02 4.11D+00. 90 vectors produced by pass 2 Test12= 1.04D-14 1.08D-09 XBig12= 1.63D+00 1.66D-01. 90 vectors produced by pass 3 Test12= 1.04D-14 1.08D-09 XBig12= 2.06D-03 5.14D-03. 77 vectors produced by pass 4 Test12= 1.04D-14 1.08D-09 XBig12= 2.91D-07 5.21D-05. 21 vectors produced by pass 5 Test12= 1.04D-14 1.08D-09 XBig12= 1.98D-11 9.62D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.08D-09 XBig12= 5.76D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 460 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.878 -15.114 172.893 -0.013 0.015 111.219 419.351 -60.143 426.202 -0.052 0.066 211.436 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1772.800S 2017-06-14T16:31:59.000+02:00 -18.82353 -18.80922 -18.80921 -18.77798 -14.21961 -10.04767 -9.98971 -9.97349 -9.96001 -9.94943 -9.94939 -9.94622 -9.94575 -9.93329 -9.92350 -9.92348 -9.92320 -9.92232 -9.92226 -1.11870 -1.02382 -0.96354 -0.94632 -0.83048 -0.79543 -0.76106 -0.72399 -0.71794 -0.69092 -0.67578 -0.64125 -0.58987 -0.57398 -0.56341 -0.54567 -0.53021 -0.50822 -0.48632 -0.47724 -0.47667 -0.46134 -0.44969 -0.43627 -0.43076 -0.42408 -0.41469 -0.41291 -0.41181 -0.39369 -0.38993 -0.37548 -0.37375 -0.35155 -0.34540 -0.33881 -0.32912 -0.31554 -0.31418 -0.27877 -0.27571 -0.26990 -0.26526 -0.26485 -0.25311 -0.24663 -0.24218 -0.23742 -0.15134 -0.09487 -0.07515 -0.06415 -0.05360 -0.01417 0.03944 0.05005 0.07792 0.07966 0.08367 0.09313 0.09781 0.11782 0.12531 0.12956 0.13241 0.13390 0.13793 0.14166 0.14857 0.15000 0.16041 0.16765 0.18015 0.19216 0.20197 0.20600 0.21928 0.22768 0.22882 0.24793 0.24855 0.25354 0.26468 0.26640 0.27740 0.29030 0.29749 0.29951 0.30510 0.30732 0.31768 0.31847 0.32519 0.33290 0.33856 0.33948 0.34445 0.35197 0.35517 0.36192 0.37231 0.37864 0.38172 0.38456 0.38791 0.39218 0.39949 0.40588 0.41317 0.41929 0.42647 0.44878 0.46237 0.46835 0.47372 0.48327 0.49887 0.50852 0.51089 0.53619 0.54031 0.54987 0.58832 0.59505 0.60345 0.60431 0.60815 0.61912 0.63658 0.64772 0.66255 0.66673 0.67839 0.69595 0.70280 0.72008 0.72610 0.74149 0.76279 0.81478 0.81911 0.83836 0.85884 0.87334 0.88052 0.88754 0.89682 0.90836 0.91848 0.93062 0.95119 0.96922 1.00705 1.01583 1.02454 1.04838 1.08277 1.08663 1.08701 1.14943 1.16094 1.18992 1.23113 1.25761 1.28557 1.30077 1.35511 1.36866 1.43887 1.47375 1.53460 1.65584 1.73470 1.75480 22.22856 22.30229 22.45496 22.50291 22.53645 22.53822 22.54742 22.58096 22.61978 22.64465 22.65129 22.68761 22.73955 22.76084 31.33264 41.43969 41.49793 41.53874 41.54521 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.281848 -0.245622 -0.200746 -0.201302 0.027536 0.474845 -0.431352 0.234244 -0.384892 -0.384913 -0.319899 -0.307823 0.204332 0.387786 -0.350264 -0.344411 -0.223320 -0.223320 -0.229079 0.239990 0.239982 0.282086 0.287664 0.235836 0.235834 0.291366 0.290035 0.231675 0.231675 0.233905 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N C C C C C C C C C C C C C C -0.281848 -0.245622 -0.200746 -0.201302 0.027536 0.474845 0.048621 0.234244 -0.149056 -0.149079 -0.037813 -0.020159 0.204332 0.387786 -0.058898 -0.054376 0.008355 0.008355 0.004825 0.00000 2.23077851e+00 8.66246629e-03 -2.90069384e-04 2.49878140e+02 -1.51143647e+01 1.72892792e+02 -1.27563130e-02 1.46561040e-02 1.11218865e+02 -7.6565 -0.0008 -0.0005 0.0002 3.4384 3.7303 9.5222 22.6405 36.7347 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2376 22.3476 36.7344 45.0870 63.5075 77.7628 114.4500 140.1675 199.4367 212.8704 263.4505 279.3449 300.4312 321.9448 403.3064 410.5424 430.3794 459.0986 484.9074 505.7831 525.9194 572.6689 617.2731 623.7912 653.3740 678.7676 686.1333 702.5127 756.8223 764.5592 764.9247 800.8735 854.0498 860.5597 864.8141 866.1672 889.6114 933.0465 943.3127 978.5002 991.1426 999.6779 1005.2819 1006.2629 1012.8760 1026.8980 1057.8916 1089.2862 1089.6145 1109.8803 1174.6268 1177.4050 1188.4607 1189.4670 1213.7244 1228.4559 1241.3798 1293.9933 1326.1583 1350.5944 1368.4046 1386.4130 1405.8620 1415.0286 1441.2266 1468.0430 1475.6086 1487.8814 1589.3636 1596.5258 1609.5803 1617.1416 1619.3292 3018.2471 3083.6852 3124.7216 3126.2153 3138.3341 3152.0299 3164.9050 3167.5524 3175.4393 3188.4106 3193.0595 4.6582 3.9852 6.8671 8.4076 6.7879 7.3221 6.4779 6.0617 6.6955 9.0143 7.4327 7.8292 6.6090 2.1559 2.7917 2.8926 5.5815 4.0996 9.3986 5.0295 5.1887 4.9433 6.3346 7.1227 6.2137 8.5122 3.9422 1.8111 2.0038 5.1538 7.0106 7.1987 1.2476 4.1289 6.3067 1.2403 1.6600 1.5940 1.6339 1.3935 6.2424 1.3249 3.4710 1.3388 1.3677 2.1768 5.1652 1.5185 3.2433 1.3204 1.0545 1.2338 1.1183 1.0891 6.5867 2.4448 3.8889 1.2622 1.2748 1.5351 7.8161 8.8090 8.6605 4.3617 2.1929 1.0988 2.4279 2.4330 9.0896 6.1290 6.4883 6.6625 9.0237 1.0577 1.1079 1.0857 1.0886 1.0918 1.0962 1.0901 1.1016 1.0892 1.0958 1.0975 0.0001 0.0012 0.0055 0.0101 0.0161 0.0261 0.0500 0.0702 0.1569 0.2407 0.3039 0.3600 0.3515 0.1317 0.2675 0.2872 0.6091 0.5091 1.3021 0.7581 0.8456 0.9552 1.4221 1.6330 1.5629 2.3107 1.0935 0.5266 0.6762 1.7750 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