Gaussian 09 GINC-KIMIK2075 CBGUSER 000151393 EM64L-G09RevD.01 30-Aug-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 216.15129999999988 0 1 AuxInfo=1/0/N:15,13,11,12,8,9,16,14,5,7,10,6,17,4,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,17.1/rA:29OO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s6;;s8s10;s9s10;s7;s4s7;s13;s4s15;s1s2s10;s5;s5;s3;s8;s9;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21642.inp" -scrdir="/scratch/" chk=000151393.chk nprocshared=4 mem=3GB #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 000151393 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 15 15 16 17 29 17 5 6 20 14 16 7 18 19 8 9 13 14 11 21 12 22 11 12 17 23 24 15 25 26 16 27 28 1.3613 0.981 1.2355 1.4302 1.4104 1.0144 1.3519 1.3519 1.5056 1.098 1.0981 1.3949 1.3949 1.3811 1.3763 1.395 1.0857 1.395 1.0871 1.3949 1.3947 1.4544 1.0869 1.0864 1.3906 1.086 1.0851 1.3855 1.0839 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 5 5 6 14 3 3 3 7 7 18 3 3 8 5 5 13 6 6 11 6 6 12 11 11 12 8 8 10 9 9 10 7 7 15 4 4 7 13 13 16 4 4 15 1 1 2 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 6 20 20 16 7 18 19 18 19 19 8 9 9 13 14 14 11 21 21 12 22 22 12 17 17 10 23 23 10 24 24 15 25 25 7 26 26 16 27 27 15 28 28 2 10 10 111.8437 122.8974 119.9088 117.1927 116.3704 111.8774 110.6762 110.7639 108.5203 108.2054 106.611 120.004 119.993 120.003 120.3629 120.4349 119.2021 119.9864 122.4631 117.5505 120.0025 120.6878 119.3098 119.9994 119.9905 120.0101 120.0107 118.8884 121.1009 119.9981 117.5736 122.4283 119.0877 121.2795 119.6326 123.3916 114.7447 121.8635 117.9102 121.006 121.0838 124.038 115.1782 120.7838 122.0965 112.4822 125.4213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 6 6 6 20 20 20 5 5 20 20 16 16 14 14 3 3 18 18 19 19 3 3 9 9 3 3 8 8 5 5 14 14 5 5 13 13 6 6 21 21 6 6 22 22 12 12 17 17 11 11 17 17 11 11 12 12 7 7 25 25 13 13 27 27 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 17 17 5 5 5 5 5 5 6 6 6 6 14 14 16 16 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 2 10 7 18 19 7 18 19 8 9 8 9 7 26 15 28 13 14 13 14 13 14 11 21 11 21 12 22 12 22 15 25 15 25 4 26 4 26 10 23 10 23 10 24 10 24 8 23 8 23 9 24 9 24 1 2 1 2 16 27 16 27 4 28 4 28 -0.0238 -179.9657 -178.5308 60.3116 -57.7138 1.8576 -119.3 122.6746 -0.0068 -179.991 179.6146 -0.3696 -0.0094 -179.875 0.0004 179.9916 -89.9881 89.9414 32.4087 -147.6618 147.7206 -32.3498 -179.984 -0.0776 0.0002 179.9066 179.9936 -0.0149 0.0094 -179.9991 179.9341 0.0647 0.0036 -179.8657 -179.9229 -0.0666 0.0075 179.8638 -0.0144 179.9946 -179.9253 0.0837 -0.0047 179.9828 -179.9963 -0.0089 0.0191 -179.9901 -179.9328 0.058 -0.0096 -179.9964 179.9423 -0.0445 179.9386 -0.0009 -0.0133 -179.9528 -0.0118 -179.9597 179.8598 -0.0882 0.0101 -179.9807 179.958 -0.0328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6789 LenP2D= 22520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.34D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00379 0.01096 0.01369 0.01616 0.01729 0.01908 0.02026 0.02108 0.02148 0.02155 0.02156 0.02157 0.02161 0.02171 0.02179 0.02204 0.02250 0.02285 0.02314 0.02419 0.02437 0.02669 0.05458 0.05967 0.06654 0.09584 0.12663 0.13139 0.14451 0.15476 0.15843 0.15967 0.16002 0.16073 0.16076 0.16118 0.16263 0.19400 0.21398 0.22000 0.22065 0.22550 0.22876 0.23530 0.23595 0.24494 0.24569 0.25061 0.27815 0.28686 0.32185 0.32446 0.34058 0.34351 0.35134 0.35167 0.35255 0.35289 0.35401 0.35454 0.35609 0.35653 0.36704 0.40104 0.40919 0.42238 0.43628 0.45092 0.45440 0.45533 0.45935 0.46603 0.47062 0.48349 0.50603 0.51194 0.52086 0.54229 0.54561 0.82701 RFO step: Lambda=-4.92984369D-08. 1 2 3 0.00226015 0.00000298 0.00000000 0.00000173 0.00000019 0.00000019 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.66934 1.87877 2.37916 2.77833 2.62867 1.92883 2.58166 2.57985 2.87264 2.09546 2.10083 2.70280 2.70556 2.68123 2.67760 2.65118 2.06716 2.64498 2.07341 2.68368 2.69026 2.78508 2.06984 2.06657 2.66652 2.07126 2.07406 2.67494 2.06819 2.07081 1.88414 2.17136 2.03813 2.05996 2.04592 1.93851 1.89381 1.94557 1.90768 1.91370 1.86260 2.12967 2.08412 2.06936 2.11839 2.11248 2.05224 2.09731 2.10356 2.08224 2.10758 2.08229 2.09330 2.07382 2.07230 2.13706 2.11395 2.10387 2.06535 2.10426 2.10151 2.07741 2.08127 2.09363 2.10828 2.16530 2.01819 2.09969 2.07212 2.11458 2.09648 2.14950 2.02241 2.11127 2.10770 1.96801 2.20747 0.00117 -3.14103 2.89045 0.79316 -1.25301 -0.43244 -2.52973 1.70728 -0.03892 3.11145 -2.99713 0.15324 0.00397 -3.13776 0.00071 3.14152 -1.00346 2.15203 1.08558 -2.04211 3.12168 -0.00601 -3.11826 0.03697 0.01463 -3.11333 3.12259 -0.01324 -0.01053 3.13682 -3.12565 0.01225 0.00250 3.14040 3.12261 -0.01883 -0.00559 3.13615 -0.00803 3.14100 3.12009 -0.01406 -0.00031 -3.13986 3.13549 -0.00406 -0.00295 3.13136 -3.14004 -0.00573 0.00713 -3.13648 -3.13913 0.00044 3.13902 -0.00322 0.00210 -3.14014 0.00170 3.13760 -3.13617 -0.00027 -0.00349 3.13893 -3.13945 0.00297 0.00007 0.00003 0.00000 -0.00003 -0.00004 0.00001 0.00000 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00003 0.00005 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00004 0.00001 0.00001 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00004 -0.00007 -0.00006 -0.00002 -0.00010 0.00011 0.00005 0.00004 0.00000 0.00005 0.00005 -0.00010 0.00010 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00006 0.00000 0.00000 -0.00006 0.00001 0.00000 0.00003 0.00014 0.00004 -0.00005 0.00002 0.00004 0.00012 0.00004 -0.00015 0.00002 -0.00007 0.00008 -0.00003 -0.00005 0.00005 -0.00008 0.00002 0.00001 0.00006 -0.00007 0.00002 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00003 -0.00005 0.00002 0.00002 -0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00007 -0.00003 0.00001 -0.00004 0.00003 -0.00002 -0.00004 0.00007 -0.00002 0.00000 0.00002 -0.00005 0.00006 -0.00096 -0.00087 -0.00088 -0.00012 -0.00003 -0.00004 -0.00021 -0.00020 -0.00107 -0.00106 0.00005 -0.00007 0.00018 -0.00017 0.00303 0.00312 0.00311 0.00319 0.00294 0.00303 0.00001 -0.00006 -0.00001 -0.00007 -0.00007 -0.00010 -0.00006 -0.00009 0.00018 0.00017 0.00009 0.00009 -0.00026 -0.00014 -0.00018 -0.00006 0.00005 -0.00001 0.00011 0.00005 0.00008 0.00000 0.00011 0.00003 -0.00002 0.00003 -0.00003 0.00002 -0.00004 0.00004 -0.00003 0.00005 -0.00004 0.00007 -0.00005 0.00006 0.00011 0.00005 0.00012 0.00005 -0.00026 0.00011 -0.00019 0.00017 0.00017 0.00003 -0.00005 -0.00010 -0.00007 0.00002 -0.00002 0.00005 0.00006 0.00001 0.00002 -0.00003 -0.00003 0.00003 0.00008 0.00006 0.00000 0.00006 0.00001 0.00000 -0.00002 0.00006 0.00001 0.00001 0.00009 0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00014 0.00003 0.00011 0.00003 0.00001 0.00002 0.00009 -0.00021 0.00004 0.00003 0.00004 -0.00001 0.00001 0.00000 0.00009 -0.00005 -0.00005 -0.00001 0.00005 -0.00005 0.00000 0.00005 -0.00006 -0.00005 0.00003 0.00002 0.00003 -0.00010 0.00007 0.00002 -0.00006 0.00003 0.00001 0.00013 -0.00014 0.00003 -0.00002 -0.00001 0.00001 -0.00006 0.00005 -0.00001 -0.00004 0.00005 -0.00008 -0.00004 0.00012 0.00004 -0.00005 -0.00004 -0.00015 -0.00014 0.00110 0.00099 0.00101 0.00089 0.00079 -0.00027 -0.00037 -0.00002 0.00032 -0.00045 0.00027 0.00042 0.00049 0.00056 0.00063 0.00065 0.00072 -0.00001 0.00005 0.00009 0.00015 0.00002 0.00000 -0.00007 -0.00009 -0.00012 -0.00030 -0.00019 -0.00037 0.00027 -0.00009 0.00034 -0.00002 -0.00002 -0.00002 -0.00008 -0.00008 -0.00002 0.00007 0.00000 0.00008 -0.00007 -0.00007 -0.00003 -0.00003 0.00009 0.00001 0.00005 -0.00004 0.00009 0.00000 0.00014 0.00005 -0.00025 -0.00012 -0.00006 0.00007 0.00059 -0.00016 0.00047 -0.00029 0.00020 0.00005 -0.00002 -0.00017 -0.00014 0.00000 -0.00012 0.00016 0.00011 0.00006 0.00001 0.00002 0.00002 -0.00007 0.00018 0.00005 0.00000 0.00002 0.00002 0.00000 0.00000 0.00004 0.00002 0.00001 0.00015 0.00001 0.00003 -0.00008 0.00003 0.00001 -0.00011 0.00017 0.00015 -0.00001 0.00003 0.00006 0.00020 -0.00017 -0.00011 0.00005 -0.00003 0.00008 -0.00002 -0.00005 0.00014 -0.00012 -0.00002 0.00000 0.00011 -0.00011 0.00002 0.00006 -0.00008 -0.00008 0.00005 0.00003 0.00006 -0.00015 0.00009 0.00004 -0.00010 0.00006 0.00001 0.00014 -0.00015 0.00000 0.00005 -0.00005 0.00002 -0.00009 0.00008 -0.00003 -0.00008 0.00012 -0.00010 -0.00004 0.00014 -0.00001 0.00002 -0.00100 -0.00103 -0.00102 0.00099 0.00096 0.00097 0.00068 0.00059 -0.00134 -0.00143 0.00003 0.00025 -0.00028 0.00010 0.00345 0.00361 0.00367 0.00383 0.00359 0.00375 0.00000 0.00000 0.00009 0.00008 -0.00005 -0.00010 -0.00013 -0.00018 0.00006 -0.00013 -0.00010 -0.00028 0.00001 -0.00023 0.00016 -0.00008 0.00003 -0.00003 0.00003 -0.00003 0.00006 0.00006 0.00011 0.00012 -0.00010 -0.00004 -0.00006 -0.00001 0.00005 0.00005 0.00002 0.00001 0.00005 0.00007 0.00008 0.00011 -0.00013 -0.00007 0.00006 0.00012 0.00033 -0.00006 0.00027 -0.00012 2.66954 1.87882 2.37915 2.77817 2.62853 1.92883 2.58155 2.58000 2.87275 2.09552 2.10084 2.70282 2.70559 2.68117 2.67778 2.65123 2.06716 2.64501 2.07343 2.68368 2.69026 2.78512 2.06986 2.06658 2.66667 2.07127 2.07408 2.67486 2.06822 2.07082 1.88403 2.17153 2.03828 2.05995 2.04595 1.93857 1.89402 1.94540 1.90757 1.91375 1.86257 2.12975 2.08410 2.06931 2.11854 2.11235 2.05221 2.09731 2.10367 2.08212 2.10761 2.08235 2.09321 2.07374 2.07235 2.13709 2.11401 2.10372 2.06544 2.10431 2.10141 2.07747 2.08128 2.09377 2.10813 2.16531 2.01823 2.09965 2.07214 2.11448 2.09655 2.14947 2.02233 2.11139 2.10760 1.96797 2.20761 0.00116 -3.14102 2.88945 0.79214 -1.25403 -0.43145 -2.52877 1.70825 -0.03824 3.11205 -2.99847 0.15181 0.00399 -3.13751 0.00043 -3.14157 -1.00001 2.15564 1.08924 -2.03829 3.12528 -0.00226 -3.11826 0.03697 0.01471 -3.11325 3.12254 -0.01334 -0.01066 3.13664 -3.12559 0.01212 0.00240 3.14012 3.12262 -0.01906 -0.00543 3.13607 -0.00800 3.14097 3.12012 -0.01409 -0.00025 -3.13979 3.13560 -0.00394 -0.00304 3.13132 -3.14010 -0.00574 0.00718 -3.13643 -3.13912 0.00045 3.13907 -0.00315 0.00218 -3.14003 0.00157 3.13753 -3.13611 -0.00015 -0.00315 3.13887 -3.13917 0.00285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000013 0.009435 0.002260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.363507e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 15 15 16 17 29 17 5 6 20 14 16 7 18 19 8 9 13 14 11 21 12 22 11 12 17 23 24 15 25 26 16 27 28 1.4126 0.9942 1.259 1.4702 1.391 1.0207 1.3662 1.3652 1.5201 1.1089 1.1117 1.4303 1.4317 1.4188 1.4169 1.4029 1.0939 1.3997 1.0972 1.4201 1.4236 1.4738 1.0953 1.0936 1.4111 1.0961 1.0975 1.4155 1.0944 1.0958 -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 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 17 5 5 6 14 3 3 3 7 7 18 3 3 8 5 5 13 6 6 11 6 6 12 11 11 12 8 8 10 9 9 10 7 7 15 4 4 7 13 13 16 4 4 15 1 1 2 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 6 20 20 16 7 18 19 18 19 19 8 9 9 13 14 14 11 21 21 12 22 22 12 17 17 10 23 23 10 24 24 15 25 25 7 26 26 16 27 27 15 28 28 2 10 10 107.9532 124.4099 116.7765 118.0272 117.2226 111.0684 108.5074 111.473 109.3023 109.6471 106.7193 122.021 119.4115 118.5656 121.3749 121.036 117.5845 120.1669 120.5252 119.3034 120.7555 119.3067 119.937 118.821 118.7342 122.4443 121.1204 120.5427 118.3356 120.5653 120.4076 119.027 119.2481 119.9561 120.7955 124.0628 115.6336 120.3036 118.7237 121.1563 120.1192 123.1575 115.8758 120.9667 120.7623 112.7588 126.4789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 6 6 6 20 20 20 5 5 20 20 16 16 14 14 3 3 18 18 19 19 3 3 9 9 3 3 8 8 5 5 14 14 5 5 13 13 6 6 21 21 6 6 22 22 12 12 17 17 11 11 17 17 11 11 12 12 7 7 25 25 13 13 27 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 17 17 5 5 5 5 5 5 6 6 6 6 14 14 16 16 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 2 10 7 18 19 7 18 19 8 9 8 9 7 26 15 28 13 14 13 14 13 14 11 21 11 21 12 22 12 22 15 25 15 25 4 26 4 26 10 23 10 23 10 24 10 24 8 23 8 23 9 24 9 24 1 2 1 2 16 27 16 27 4 28 4 0.0668 -179.968 165.6107 45.4449 -71.7924 -24.7768 -144.9427 97.8201 -2.2298 178.2732 -171.7228 8.7802 0.2274 -179.7806 0.0407 -180.0041 -57.4941 123.3025 62.1989 -117.0045 178.8592 -0.3442 -178.6631 2.1182 0.838 -178.3807 178.9113 -0.7589 -0.6031 179.7267 -179.0866 0.7019 0.1433 179.9319 178.9126 -1.0791 -0.3201 179.6882 -0.4601 179.9662 178.7681 -0.8056 -0.018 -179.9006 179.6501 -0.2325 -0.1689 179.4139 -179.9111 -0.3283 0.4087 -179.7072 -179.8592 0.025 179.8527 -0.1845 0.1203 -179.9169 0.0974 179.7712 -179.6893 -0.0155 -0.1998 179.8472 -179.8771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.15129999999988 AuxInfo=1/0/N:15,13,11,12,8,9,16,14,5,7,10,6,17,4,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,17.1/rA:29OO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s6;;s8s10;s9s10;s7;s4s7;s13;s4s15;s1s2s10;s5;s5;s3;s8;s9;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273048 0.000000 6.302074 6.449613 0.000000 10.648914 10.700703 4.475026 0.000000 7.374059 7.150027 1.430154 3.768457 0.000000 4.928130 5.061282 1.410394 5.827765 2.495125 0.000000 8.704672 8.625388 2.432446 2.402042 1.505583 3.776855 0.000000 4.756562 4.267450 2.429518 6.518294 2.884706 1.394902 4.372224 0.000000 4.067811 4.803789 2.429363 6.714194 3.758044 1.394878 4.850520 2.416057 0.000000 2.341437 2.392588 4.200224 8.558646 5.119935 2.789831 6.518898 2.416239 2.415962 0.000000 3.636089 2.874733 3.705223 7.882450 4.279703 2.415961 5.764764 1.395001 2.789617 1.394881 0.000000 2.672949 3.623500 3.705262 8.045230 4.910991 2.416153 6.135508 2.789955 1.395020 1.394721 2.415859 0.000000 9.430184 9.408046 3.266468 2.795206 2.505273 4.585010 1.381110 5.218038 5.559950 7.295066 6.582244 6.856558 0.000000 9.398625 9.367608 3.263448 1.351903 2.502048 4.566730 1.376287 5.187501 5.545436 7.263649 6.547049 6.834171 2.378319 0.000000 10.703257 10.764867 4.487192 2.417452 3.776700 5.859430 2.389224 6.563850 6.743968 8.610169 7.936342 8.086034 1.390550 2.728637 0.000000 11.209760 11.299344 4.929739 1.351920 4.215737 6.335906 2.710553 7.067963 7.201161 9.121252 8.454801 8.566522 2.378397 2.297592 1.385474 0.000000 1.361262 1.235493 5.654589 9.995003 6.542589 4.244195 7.961481 3.746886 3.746844 1.454365 2.467581 2.467686 8.727942 8.692643 10.052825 10.574180 0.000000 7.452113 7.033400 2.088026 4.482989 1.098001 2.815861 2.126638 2.875482 4.120446 5.168016 4.202169 5.135038 2.631398 3.330172 3.992118 4.696610 6.532375 0.000000 7.428904 7.000610 2.089152 3.953752 1.098064 2.800416 2.122626 2.842832 4.111210 5.142188 4.169206 5.118851 3.331068 2.624118 4.470336 4.662238 6.504412 1.760878 0.000000 6.648311 7.095728 1.014441 4.255925 2.126319 2.079898 2.550369 3.326554 2.589395 4.750190 4.492738 3.978081 3.211463 3.229396 4.246706 4.635884 6.184284 2.848174 2.865154 0.000000 5.712672 4.904753 2.700253 6.212501 2.572654 2.179498 4.060070 1.085683 3.415814 3.382892 2.127385 3.874916 4.916134 4.883368 6.258547 6.757051 4.593970 2.370989 2.329841 3.704965 0.000000 4.686577 5.744064 2.670154 6.543451 4.098801 2.162205 4.907833 3.405767 1.087064 3.396379 3.876624 2.147676 5.516457 5.512412 6.560708 6.971613 4.613655 4.585528 4.585692 2.393515 4.326706 0.000000 4.035717 2.610558 4.570427 8.527743 4.899697 3.393374 6.404946 2.142995 3.876387 2.166419 1.086915 3.408134 7.221415 7.181306 8.587665 9.113408 2.703386 4.687863 4.650078 5.435901 2.422281 4.963432 0.000000 2.354079 3.961361 4.556146 8.777695 5.851608 3.383668 6.978507 3.875655 2.128243 2.179584 3.416109 1.086404 7.648079 7.628608 8.816017 9.279607 2.726289 6.118320 6.105638 4.645723 4.960928 2.430101 4.330510 0.000000 9.152825 9.098688 3.361601 3.881126 2.731299 4.503607 2.155043 5.060352 5.449609 7.054561 6.352099 6.666475 1.085952 3.373476 2.146203 3.367059 8.444813 2.463588 3.689501 3.396246 4.782356 5.467455 6.964294 7.456286 0.000000 9.106041 9.035995 3.367819 2.057424 2.737775 4.482351 2.155963 5.016650 5.434079 7.008458 6.299319 6.636547 3.377031 1.085055 3.812661 3.258360 8.391468 3.696582 2.466405 3.435875 4.734668 5.469681 6.902311 7.431140 4.294655 0.000000 11.383604 11.476086 5.311581 3.390661 4.661203 6.638412 3.380617 7.344339 7.465642 9.335343 8.687894 8.790784 2.159031 3.812259 1.083936 2.155261 10.760309 4.711045 5.427850 5.033169 7.047797 7.241321 9.332493 9.485145 2.485895 4.895813 0.000000 12.234797 12.371686 5.980310 2.062291 5.299493 7.388873 3.794825 8.147803 8.202842 10.176597 9.532653 9.579796 3.374388 3.261489 2.153027 1.085013 11.630226 5.767564 5.714395 5.621223 7.837297 7.906480 10.195575 10.255014 4.281728 4.112927 2.500413 0.000000 0.980985 2.386624 7.263995 11.607895 8.302034 5.879539 9.655209 5.613592 5.048577 3.208057 4.401353 3.653614 10.381748 10.347800 11.665859 12.179212 1.951690 8.345364 8.320521 7.627505 6.518099 5.654217 4.624518 3.283413 10.083357 10.032227 12.340054 13.207897 0.000000 2.1006082 0.1474756 0.1447124 -9.95707 -9.95028 -9.94502 -9.94488 -9.93613 -9.93470 -9.92767 -9.90979 -9.90868 -9.90790 -9.90574 -9.90402 -1.02002 -0.92964 -0.89194 -0.87663 -0.79296 -0.76459 -0.72976 -0.69988 -0.69089 -0.64744 -0.60373 -0.59470 -0.58068 -0.55220 -0.54426 -0.50289 -0.48926 -0.46804 -0.46538 -0.45811 -0.42522 -0.41100 -0.40587 -0.40164 -0.39660 -0.39178 -0.38621 -0.37818 -0.37432 -0.37295 -0.34833 -0.34118 -0.32981 -0.32444 -0.30856 -0.27855 -0.27396 -0.26234 -0.25929 -0.23520 -0.21860 -0.21321 -0.18598 -0.07598 -0.06513 -0.06038 -0.04128 0.02801 0.05081 0.05663 0.06678 0.07588 0.09324 0.09808 0.11890 0.12401 0.12891 0.13920 0.14312 0.14932 0.15433 0.15979 0.16628 0.16881 0.18196 0.19724 0.20628 0.21313 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2S 27 H 1S 2S 28 H 1S 2S 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13226 0.85947 0.94785 0.87125 1.04920 1.16027 1.27400 0.25295 0.37155 0.51780 1.13247 0.85922 0.97066 0.84840 1.24480 1.12164 1.03142 0.38254 0.28812 0.38077 1.15905 0.83124 0.81283 0.72293 0.94684 0.96368 1.22305 0.13651 0.12992 0.49866 1.15978 0.83031 0.89525 0.72544 0.97747 0.82250 1.12441 -0.01455 0.25537 0.20213 1.17419 0.81419 0.72809 0.70629 0.86020 0.85874 0.97246 0.07744 0.10079 0.21111 1.17441 0.81404 0.77452 0.26092 0.83692 0.96572 0.78069 -0.07880 -0.21150 0.18132 1.17429 0.81386 0.75441 0.36809 0.90848 0.78865 0.93824 -0.17240 0.20236 -0.19187 1.17425 0.81410 0.74609 0.51955 0.93500 0.92270 0.81037 0.02418 0.12947 0.27527 1.17427 0.81410 0.74462 0.52890 0.92905 0.92178 0.80941 0.11463 0.12325 0.26405 1.17422 0.81397 0.75365 0.39379 0.89558 0.93510 0.83854 -0.05460 -0.24185 0.24127 1.17437 0.81393 0.75296 0.57481 0.93366 0.95695 0.72978 0.09956 0.14913 0.21300 1.17438 0.81398 0.75581 0.54608 0.93732 0.95198 0.73277 0.03840 0.14787 0.21998 1.17437 0.81400 0.75919 0.50837 0.92592 0.75684 0.95080 0.05579 0.21086 0.18594 1.17436 0.81399 0.76441 0.52444 0.87831 0.76773 0.97132 0.18979 0.21274 0.21510 1.17435 0.81410 0.75776 0.48273 0.92170 0.77141 0.94788 0.01589 0.22252 0.07778 1.17439 0.81415 0.77035 0.48351 0.94857 0.76573 0.89064 0.15937 0.20993 0.12990 1.17453 0.81385 0.80734 0.17389 0.93445 0.81110 0.74303 0.15142 0.10623 0.17496 0.51840 0.25419 0.51762 0.25483 0.49756 0.19084 0.52134 0.22217 0.51924 0.25136 0.51493 0.21415 0.51542 0.20948 0.51908 0.22049 0.52145 0.21064 0.51772 0.23944 0.52130 0.22643 0.47736 0.14007 2.8912 -1.7055 2.3580 4.1022 -107.7481 -96.0189 -100.4179 10.7444 13.6919 -0.8870 -6.3531 5.3761 0.9771 10.7444 13.6919 -0.8870 -21.0333 -5.6753 9.7679 3.7991 -93.2791 74.1590 -3.7018 3.9991 -1.3984 -5.7147 -7828.3617 -474.4025 -332.7104 450.5680 415.7702 8.3553 1.3559 56.6581 -4.0120 -1605.2670 -1519.8991 -152.2478 -23.7263 -8.0799 1.3158 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 0 216.15129999999988 AuxInfo=1/0/N:15,13,11,12,8,9,16,14,5,7,10,6,17,4,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,17.1/rA:29OO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s6;;s8s10;s9s10;s7;s4s7;s13;s4s15;s1s2s10;s5;s5;s3;s8;s9;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323707 0.000000 6.422657 6.529662 0.000000 11.182987 11.117003 4.763529 0.000000 7.558835 7.294215 1.470231 3.836860 0.000000 5.071594 5.158033 1.391033 6.129437 2.531405 0.000000 8.846110 8.734354 2.465615 2.458146 1.520138 3.786626 0.000000 4.862218 4.316614 2.467885 6.812393 2.980617 1.430262 4.445024 0.000000 4.185489 4.891577 2.437384 7.110959 3.821835 1.431723 4.876457 2.460446 0.000000 2.403771 2.442023 4.246370 8.966367 5.236921 2.855759 6.596305 2.458565 2.452003 0.000000 3.714509 2.914365 3.738405 8.212450 4.383052 2.455729 5.837873 1.402946 2.820280 1.420143 0.000000 2.785834 3.717148 3.720456 8.459503 4.991369 2.461386 6.171384 2.831911 1.399666 1.423624 2.448015 0.000000 9.158587 9.208828 3.054975 2.841910 2.563164 4.304034 1.418848 5.089065 5.188761 7.029059 6.405989 6.486199 0.000000 9.970351 9.817384 3.592944 1.366157 2.557248 4.911310 1.416924 5.513226 5.987490 7.712388 6.911731 7.292947 2.425419 0.000000 10.488470 10.610787 4.379489 2.445675 3.847592 5.669454 2.441440 6.494907 6.466213 8.408286 7.815537 7.792421 1.411062 2.764509 0.000000 11.393445 11.450033 5.048220 1.365195 4.303892 6.417813 2.784579 7.201760 7.290175 9.247204 8.579777 8.653365 2.431996 2.331629 1.415515 0.000000 1.412554 1.258999 5.719765 10.429758 6.672845 4.328983 8.053076 3.789563 3.815633 1.473801 2.490243 2.539687 8.466671 9.164562 9.846880 10.710675 0.000000 7.491486 6.974025 2.103847 4.447856 1.108869 2.744574 2.157497 2.757256 4.120041 5.123201 4.099563 5.113741 2.876237 3.251595 4.189893 4.789090 6.487002 0.000000 7.783673 7.376663 2.143389 3.995739 1.111710 2.956078 2.164055 3.161509 4.254863 5.450685 4.507701 5.327875 3.468496 2.629781 4.605256 4.769801 6.837034 1.781788 0.000000 6.776500 7.184051 1.020695 4.575896 2.134367 2.076322 2.574587 3.369935 2.601982 4.799065 4.529146 3.995115 2.969861 3.572894 4.122547 4.768534 6.257822 2.951701 2.760229 0.000000 5.829753 4.966240 2.734017 6.417598 2.660043 2.198085 4.138475 1.093893 3.459660 3.442129 2.160347 3.925553 4.916612 5.101921 6.293073 6.894807 4.650174 2.197514 2.687552 3.738842 0.000000 4.825658 5.852051 2.664161 6.946566 4.133943 2.188958 4.902886 3.454532 1.097203 3.445684 3.917478 2.166958 5.068812 5.956098 6.210248 7.030987 4.703663 4.616405 4.638931 2.389033 4.369766 0.000000 4.057466 2.581113 4.637123 8.866927 5.046947 3.453291 6.527645 2.174805 3.915383 2.166358 1.095313 3.433288 7.145651 7.548027 8.553533 9.284176 2.668812 4.606928 5.064661 5.500244 2.495009 5.012581 0.000000 2.419564 4.018437 4.603956 9.259458 5.955591 3.454730 7.040646 3.925425 2.168975 2.175652 3.435923 1.093582 7.262741 8.149334 8.505920 9.394244 2.759937 6.137010 6.311862 4.703532 5.018979 2.500750 4.329525 0.000000 8.502521 8.609196 2.913439 3.937966 2.779523 3.934631 2.183475 4.719831 4.702657 6.461269 5.927516 5.916190 1.096063 3.426442 2.185430 3.435191 7.852622 2.850613 3.848001 2.909098 4.679072 4.616457 6.686073 6.658470 0.000000 10.011215 9.746759 3.864824 2.090054 2.777326 5.056401 2.186701 5.515035 6.177753 7.739008 6.877689 7.415661 3.430393 1.097544 3.861464 3.306658 9.155631 3.508502 2.383306 3.944133 5.030355 6.235139 7.444018 8.299896 4.350215 0.000000 10.923305 11.140798 5.118708 3.423148 4.746528 6.323125 3.443887 7.181406 6.993473 8.947708 8.438055 8.280547 2.187893 3.858247 1.094439 2.180885 10.351331 4.981950 5.594480 4.813507 7.045899 6.669630 9.190565 8.922999 2.538458 4.954697 0.000000 12.433380 12.533382 6.117605 2.090546 5.398542 7.489163 3.879840 8.294980 8.312386 10.316853 9.669988 9.684265 3.435388 3.307028 2.191070 1.095827 11.780212 5.865567 5.832076 5.778824 7.985311 7.990133 10.376278 10.389604 4.358610 4.174122 2.528565 0.000000 0.994204 2.366872 7.376800 12.135263 8.469029 6.011177 9.784788 5.685825 5.174008 3.248467 4.440421 3.774748 10.104355 10.907370 11.443137 12.355824 1.962018 8.350924 8.663025 7.759297 6.594860 5.817252 4.588014 3.386340 9.432330 10.923527 11.869647 13.400585 0.000000 2.0175109 0.1441248 0.1397686 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= 185 185 185 185 185 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6758 LenP2D= 22385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.03D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 185 185 185 185 185 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -761.279193071290 -761.289555890707 -0.010362819417 -761.443043364564 -0.153487473857 -760.976503453491 0.466539911073 -761.509811905133 -0.533308451642 -761.548951975197 -0.039140070064 -761.550192351892 -0.001240376695 -761.550249437226 -0.000057085334 -761.550262840175 -0.000013402949 -761.550265454021 -0.000002613847 -761.550309026920 -0.000043572898 -761.550309155471 -0.000000128551 -761.550309261938 -0.000000106467 -761.550309377177 -0.000000115240 -761.550309390008 -0.000000012830 -761.550309390290 -0.000000000283 -761.550309390401 -0.000000000111 -761.550309390396 0.000000000005 -761.550309390 18 7.590089061279e+02 -3.881230503381e+03 1.307964300027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13750435e+00 -6.70988471e-01 9.27727813e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.007763216 -0.033311267 -0.000223618 -0.020810915 0.031394097 -0.000025292 -0.028615828 -0.016410397 -0.000551922 0.006227141 -0.001666831 -0.010421486 0.010596821 0.011573126 -0.000989149 0.045156566 -0.001118090 0.000538130 -0.032875695 0.008322507 0.006074642 -0.011226519 0.022248337 0.000130050 -0.012059679 -0.016252464 -0.000141575 -0.013374376 -0.002080768 -0.000172943 0.009144142 0.011321298 0.000122682 0.016762187 -0.019130083 0.000113731 0.003217677 -0.001928209 0.023301865 0.011033302 -0.003144455 -0.025800002 0.003500093 -0.001630128 0.015352952 0.018958695 -0.005322999 -0.011089050 0.014890899 0.004562245 0.000123230 -0.002331760 0.005920582 0.006748693 -0.003124425 0.005535478 -0.006466873 0.004111797 -0.002995732 -0.000210411 0.005569114 0.002448093 0.000043795 0.003979813 -0.005209355 -0.000043980 -0.006163491 0.002722049 -0.000061117 -0.007021126 -0.000085510 -0.000095520 -0.004906171 0.001665900 0.004990486 -0.005991671 0.002228611 -0.005992289 0.004730453 -0.001224546 0.004968268 0.007816532 -0.002038149 -0.000107274 -0.009430359 0.003606659 -0.000116020 0.045156566 0.011960739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -761.565257609709 -761.565298941530 -0.000041331821 -761.565298946463 -0.000000004933 -761.565299238047 -0.000000291584 -761.565299329893 -0.000000091846 -761.565299338990 -0.000000009097 -761.565299339075 -0.000000000084 -761.565299339155 -0.000000000080 -761.565299339182 -0.000000000027 -761.565299339 9 7.578816255743e+02 -3.847609325898e+03 1.291799435667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796480 -18.749334 -14.036599 -14.015353 -10.022946 -9.967148 -9.963471 -9.953279 -9.952869 -9.947006 -9.942364 -9.935661 -9.916234 -9.915886 -9.915741 -9.913386 -9.912110 -0.999279 -0.918038 -0.884219 -0.876704 -0.783926 -0.757779 -0.724445 -0.693365 -0.687793 -0.648430 -0.596826 -0.589028 -0.578457 -0.550437 -0.537154 -0.499307 -0.484649 -0.466183 -0.462532 -0.453556 -0.427323 -0.410153 -0.402738 -0.401609 -0.388290 -0.387994 -0.384794 -0.381384 -0.372884 -0.367797 -0.352559 -0.342912 -0.335082 -0.327001 -0.306031 -0.280483 -0.272465 -0.260460 -0.255227 -0.236123 -0.221010 -0.216197 -0.188528 -0.082146 -0.073095 -0.068208 -0.044637 0.015541 0.048950 0.050461 0.055461 0.075360 0.083466 0.095648 0.108396 0.112843 0.117916 0.127354 0.138577 0.142653 0.146915 0.148988 0.156832 0.158444 0.173244 0.181304 0.199615 0.199792 0.210347 0.215441 0.219858 0.244034 0.250729 0.257833 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15.957238 15.957721 15.954663 15.955902 15.954566 15.954838 15.955199 15.954064 15.953701 15.955395 15.954735 15.954679 2.499979 2.845086 1.798073 1.858168 1.542460 1.703809 1.636286 1.725280 1.600032 1.638718 1.653387 1.564097 1.557888 1.552776 1.718987 1.179375 1.131707 1.390972 1.652620 1.437892 1.312384 1.484194 1.754531 1.301044 1.754525 1.311021 1.459436 1.371065 1.355751 1.147959 1.705315 1.296302 1.322703 2.080703 1.520346 1.367799 1.394180 2.208303 1.275420 1.164682 2.458730 1.877596 1.583033 1.595638 1.877095 1.501791 1.383115 1.961421 1.445760 1.471563 1.696891 1.236886 1.319103 1.205072 1.591973 1.531353 1.360787 1.308811 1.324567 1.340494 1.824681 1.420707 1.658732 1.455156 1.970753 1.631032 1.127172 1.112750 1.273953 1.511299 1.633673 1.409418 1.679936 1.343646 1.214411 1.348097 1.497426 1.493419 1.477919 1.424516 1.363725 1.958152 1.421090 1.841952 1.764861 1.765273 1.523098 1.611433 1.585061 1.838419 1.799452 2.020963 1.935808 1.953076 1.632654 2.217365 2.137057 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79648 -18.74933 -14.03660 -14.01535 -10.02295 -9.96715 -9.96347 -9.95328 -9.95287 -9.94701 -9.94236 -9.93566 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13236 0.85939 0.95182 0.89391 1.03194 1.14075 1.27135 0.25946 0.38693 0.52324 1.13253 0.85918 0.97388 0.85758 1.22918 1.10963 1.03693 0.38453 0.29595 0.38906 1.15908 0.83121 0.81313 0.74103 0.95322 0.95818 1.20970 0.12724 0.15122 0.48296 1.15982 0.83030 0.89535 0.74175 1.03420 0.83263 1.04098 0.08162 0.23068 0.14841 1.17426 0.81420 0.72697 0.71142 0.84583 0.84971 0.96172 0.07201 0.10312 0.21917 1.17444 0.81411 0.77236 0.29679 0.83646 0.95263 0.77030 -0.08005 -0.20691 0.18383 1.17438 0.81398 0.75288 0.41538 0.89910 0.79037 0.90060 -0.15082 0.17088 -0.16506 1.17430 0.81414 0.74501 0.53048 0.92232 0.90660 0.81346 0.05943 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20 21 22 23 24 25 26 27 28 29 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.451142 -0.268435 -0.426965 0.004263 -0.478422 0.486036 0.398312 -0.353469 -0.413617 0.255890 -0.369797 -0.309212 -0.317565 -0.496387 -0.178062 -0.326631 0.100329 0.229494 0.229087 0.306279 0.238543 0.221834 0.267029 0.271144 0.265283 0.254083 0.235955 0.247298 0.378847 0.00000 1.21970568e+00 -7.87321897e-01 5.54741076e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1002 -2.0012 1.4100 3.9502 -117.4989 -96.1958 -99.2490 5.7023 10.8641 -2.8002 -13.1843 8.1188 5.0656 5.7023 10.8641 -2.8002 -58.0826 -7.5501 -7.6190 7.4573 -104.8127 75.1934 3.0661 -1.4078 -7.5894 -3.5304 -8599.9462 -511.8345 -330.0472 248.1708 474.1781 -29.8297 53.2975 107.4734 39.7431 -1662.5746 -1531.1255 -152.7084 -45.4416 27.9075 -26.6579 0 -761.5652993 8.291E-9 2.075E-5 -9.8022234,6.0361095,3.7661138,4.2394856,8.0772218,-2.0818914 C01 [X(C13H12N2O2)] 1.2197057 -0.7873219 0.5547411 @ -0.000010241 -0.000065316 0.000003218 -0.000020398 -0.000013136 -0.000000514 -0.000022253 0.000026470 -0.000064816 -0.000009537 0.000018402 -0.000028730 -0.000023223 -0.000013827 0.000038057 0.000045422 -0.000007011 0.000008599 -0.000027545 0.000000055 0.000014201 0.000019114 0.000008262 -0.000000441 0.000024897 0.000003333 0.000002171 0.000018243 -0.000019569 0.000000962 -0.000017808 -0.000016873 0.000000188 -0.000011413 0.000023241 -0.000005733 -0.000037357 -0.000008109 -0.000008292 0.000044650 0.000011984 -0.000010507 0.000033908 -0.000001056 0.000006729 0.000000737 -0.000025992 0.000021659 0.000026162 0.000081515 -0.000000560 0.000008465 0.000013128 0.000004054 -0.000018674 -0.000013776 -0.000014712 0.000002836 -0.000009075 0.000021108 -0.000012918 0.000004520 -0.000003411 -0.000006011 -0.000008452 -0.000001346 0.000007091 0.000011330 -0.000001287 0.000003376 -0.000010279 0.000001235 0.000009757 -0.000001196 0.000018272 -0.000001929 0.000003815 -0.000011418 -0.000003085 -0.000003375 0.000014377 0.000007118 0.000002448 -0.000004966 -0.000029383 0.000008538 0.000001906 216.15129999999988 AuxInfo=1/0/N:15,13,11,12,8,9,16,14,5,7,10,6,17,4,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,17.1/rA:29OO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s6;;s8s10;s9s10;s7;s4s7;s13;s4s15;s1s2s10;s5;s5;s3;s8;s9;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000151393 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:15,13,11,12,8,9,16,14,5,7,10,6,17,4,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,17.1/rA:29OO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s6;;s8s10;s9s10;s7;s4s7;s13;s4s15;s1s2s10;s5;s5;s3;s8;s9;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30355.inp" -scrdir="/scratch/" chk=000151393-Freq.chk nprocshared=8 mem=21GB #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 000151393 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000105 0.000032 0.110808 0.032172 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.655452e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1036.3630058353 194 456 194 60 60 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 29 29 29 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 0 216.15129999999988 AuxInfo=1/0/N:15,13,11,12,8,9,16,14,5,7,10,6,17,4,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,17.1/rA:29OO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s6;;s8s10;s9s10;s7;s4s7;s13;s4s15;s1s2s10;s5;s5;s3;s8;s9;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323707 0.000000 6.422656 6.529662 0.000000 11.182987 11.117002 4.763530 0.000000 7.558835 7.294215 1.470232 3.836860 0.000000 5.071594 5.158033 1.391033 6.129437 2.531405 0.000000 8.846111 8.734355 2.465616 2.458145 1.520139 3.786627 0.000000 4.862218 4.316615 2.467884 6.812393 2.980617 1.430262 4.445024 0.000000 4.185489 4.891577 2.437383 7.110959 3.821835 1.431723 4.876457 2.460446 0.000000 2.403771 2.442023 4.246370 8.966367 5.236921 2.855759 6.596306 2.458565 2.452003 0.000000 3.714509 2.914365 3.738405 8.212450 4.383053 2.455728 5.837874 1.402946 2.820280 1.420142 0.000000 2.785834 3.717149 3.720455 8.459503 4.991368 2.461385 6.171383 2.831911 1.399665 1.423624 2.448014 0.000000 9.158587 9.208828 3.054975 2.841910 2.563164 4.304034 1.418847 5.089065 5.188761 7.029059 6.405989 6.486199 0.000000 9.970351 9.817384 3.592945 1.366157 2.557248 4.911310 1.416923 5.513226 5.987490 7.712388 6.911731 7.292947 2.425418 0.000000 10.488470 10.610787 4.379489 2.445674 3.847592 5.669454 2.441439 6.494906 6.466212 8.408286 7.815536 7.792420 1.411061 2.764508 0.000000 11.393445 11.450033 5.048220 1.365195 4.303891 6.417813 2.784579 7.201760 7.290175 9.247204 8.579777 8.653364 2.431996 2.331628 1.415516 0.000000 1.412553 1.259000 5.719765 10.429758 6.672844 4.328983 8.053077 3.789563 3.815633 1.473801 2.490242 2.539687 8.466670 9.164561 9.846880 10.710674 0.000000 7.491486 6.974025 2.103848 4.447857 1.108870 2.744573 2.157498 2.757256 4.120040 5.123201 4.099562 5.113740 2.876237 3.251595 4.189893 4.789090 6.487001 0.000000 7.783673 7.376663 2.143390 3.995739 1.111710 2.956078 2.164055 3.161509 4.254863 5.450686 4.507701 5.327875 3.468495 2.629781 4.605256 4.769800 6.837034 1.781789 0.000000 6.776499 7.184051 1.020694 4.575896 2.134366 2.076322 2.574587 3.369934 2.601982 4.799065 4.529146 3.995115 2.969861 3.572893 4.122546 4.768534 6.257821 2.951701 2.760229 0.000000 5.829753 4.966240 2.734017 6.417597 2.660043 2.198085 4.138476 1.093893 3.459660 3.442130 2.160348 3.925553 4.916612 5.101921 6.293073 6.894806 4.650174 2.197514 2.687552 3.738842 0.000000 4.825658 5.852052 2.664160 6.946566 4.133943 2.188959 4.902887 3.454532 1.097204 3.445685 3.917479 2.166959 5.068813 5.956098 6.210247 7.030987 4.703663 4.616405 4.638931 2.389032 4.369767 0.000000 4.057465 2.581113 4.637122 8.866926 5.046947 3.453291 6.527645 2.174804 3.915382 2.166357 1.095313 3.433287 7.145651 7.548026 8.553532 9.284175 2.668812 4.606927 5.064660 5.500244 2.495009 5.012581 0.000000 2.419564 4.018438 4.603955 9.259458 5.955591 3.454731 7.040646 3.925425 2.168976 2.175652 3.435923 1.093583 7.262742 8.149334 8.505920 9.394244 2.759937 6.137011 6.311863 4.703532 5.018979 2.500751 4.329524 0.000000 8.502521 8.609196 2.913439 3.937966 2.779523 3.934631 2.183475 4.719831 4.702657 6.461268 5.927516 5.916189 1.096064 3.426442 2.185430 3.435191 7.852622 2.850613 3.848001 2.909098 4.679072 4.616457 6.686073 6.658470 0.000000 10.011215 9.746759 3.864825 2.090054 2.777326 5.056401 2.186701 5.515035 6.177754 7.739009 6.877689 7.415661 3.430393 1.097544 3.861464 3.306657 9.155631 3.508503 2.383307 3.944133 5.030356 6.235139 7.444018 8.299896 4.350215 0.000000 10.923305 11.140799 5.118709 3.423148 4.746528 6.323125 3.443887 7.181406 6.993473 8.947709 8.438055 8.280547 2.187894 3.858247 1.094440 2.180885 10.351331 4.981951 5.594480 4.813507 7.045899 6.669630 9.190565 8.922999 2.538459 4.954697 0.000000 12.433380 12.533381 6.117605 2.090546 5.398541 7.489163 3.879839 8.294979 8.312386 10.316853 9.669987 9.684264 3.435388 3.307028 2.191070 1.095827 11.780212 5.865567 5.832076 5.778824 7.985311 7.990132 10.376277 10.389604 4.358610 4.174121 2.528564 0.000000 0.994205 2.366872 7.376799 12.135263 8.469029 6.011177 9.784789 5.685825 5.174008 3.248467 4.440421 3.774748 10.104356 10.907370 11.443136 12.355824 1.962018 8.350924 8.663025 7.759297 6.594860 5.817253 4.588014 3.386340 9.432330 10.923528 11.869647 13.400585 0.000000 C13H12N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:15,13,11,12,8,9,16,14,5,7,10,6,17,4,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,17.1/rA:29OO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s6;;s8s10;s9s10;s7;s4s7;s13;s4s15;s1s2s10;s5;s5;s3;s8;s9;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0175114 0.1441249 0.1397686 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= 8001 NPrTT= 41434 LenC2= 6758 LenP2D= 22385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.03D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 185 185 185 185 185 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -761.308531296424 -761.289868336188 0.018662960236 -761.448112268130 -0.158243931942 -761.006453117888 0.441659150242 -761.529668875023 -0.523215757136 -761.563032711623 -0.033363836599 -761.565143252044 -0.002110540422 -761.565264378666 -0.000121126621 -761.565276421218 -0.000012042552 -761.565279839397 -0.000003418178 -761.565280314518 -0.000000475121 -761.565280278284 0.000000036234 -761.565280477533 -0.000000199250 -761.565280526580 -0.000000049046 -761.565280545879 -0.000000019300 -761.565280546280 -0.000000000400 -761.565280546353 -0.000000000073 -761.565280546355 -0.000000000002 -761.565280546 18 7.578817006110e+02 -3.847609549467e+03 1.291799562474e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739962. IVT= 134552 IEndB= 134552 NGot= 2818572288 MDV= 2639539667 LenX= 2639539667 LenY= 2639501590 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614162. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.93D-15 1.11D-09 XBig12= 7.43D+02 2.04D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.93D-15 1.11D-09 XBig12= 1.92D+02 2.20D+00. 87 vectors produced by pass 2 Test12= 8.93D-15 1.11D-09 XBig12= 1.18D+00 1.42D-01. 87 vectors produced by pass 3 Test12= 8.93D-15 1.11D-09 XBig12= 9.76D-04 3.90D-03. 71 vectors produced by pass 4 Test12= 8.93D-15 1.11D-09 XBig12= 1.49D-07 6.65D-05. 10 vectors produced by pass 5 Test12= 8.93D-15 1.11D-09 XBig12= 9.54D-12 2.94D-07. 3 vectors produced by pass 6 Test12= 8.93D-15 1.11D-09 XBig12= 1.65D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 432 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.580 -7.443 133.828 10.480 1.854 93.604 514.042 -28.033 284.642 38.914 1.070 174.244 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1139.500S 2017-08-30T12:35:51.000+02:00 -18.79648 -18.74933 -14.03660 -14.01535 -10.02294 -9.96715 -9.96347 -9.95327 -9.95286 -9.94700 -9.94236 -9.93565 -9.91624 -9.91589 -9.91574 -9.91339 -9.91211 -0.99928 -0.91804 -0.88422 -0.87670 -0.78392 -0.75778 -0.72444 -0.69337 -0.68779 -0.64843 -0.59683 -0.58903 -0.57846 -0.55044 -0.53716 -0.49931 -0.48465 -0.46618 -0.46253 -0.45356 -0.42732 -0.41015 -0.40274 -0.40161 -0.38829 -0.38800 -0.38479 -0.38138 -0.37288 -0.36779 -0.35256 -0.34291 -0.33508 -0.32700 -0.30603 -0.28048 -0.27246 -0.26046 -0.25523 -0.23613 -0.22101 -0.21619 -0.18853 -0.08214 -0.07309 -0.06820 -0.04464 0.01554 0.04894 0.05046 0.05547 0.07536 0.08347 0.09565 0.10839 0.11284 0.11792 0.12736 0.13858 0.14266 0.14691 0.14899 0.15683 0.15844 0.17325 0.18130 0.19959 0.19978 0.21036 0.21544 0.21986 0.24407 0.25073 0.25783 0.26260 0.27634 0.27825 0.28374 0.29634 0.30081 0.31033 0.31721 0.32166 0.32614 0.32927 0.33776 0.33895 0.34953 0.35294 0.35972 0.37083 0.37917 0.38412 0.38549 0.39169 0.40079 0.40368 0.40760 0.42168 0.42246 0.42891 0.43337 0.43980 0.45177 0.46730 0.47266 0.49106 0.50538 0.52366 0.53251 0.56419 0.57446 0.59769 0.60336 0.61366 0.62131 0.62572 0.63339 0.64345 0.65236 0.66213 0.66603 0.68995 0.70487 0.71847 0.78281 0.80230 0.81085 0.83285 0.83819 0.84369 0.84957 0.86244 0.89681 0.90643 0.92435 0.93003 0.94033 0.96603 0.97780 1.00196 1.03681 1.04561 1.05649 1.07134 1.09964 1.10539 1.14521 1.17122 1.21821 1.23936 1.28195 1.30937 1.33212 1.35274 1.45901 1.46924 1.52127 1.58754 1.73333 22.25380 22.32985 22.47448 22.48173 22.56020 22.56624 22.57231 22.58679 22.63913 22.65078 22.69987 22.72183 22.77377 31.49649 31.52054 41.47237 41.55841 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 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.451151 -0.268444 -0.426924 0.004221 -0.478448 0.486020 0.398338 -0.353636 -0.413491 0.255825 -0.369751 -0.309221 -0.317487 -0.496315 -0.178138 -0.326625 0.100356 0.229509 0.229085 0.306260 0.238578 0.221816 0.267021 0.271161 0.265253 0.254054 0.235982 0.247301 0.378851 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 O O N N C C C C C C C C C C C C C -0.072299 -0.268444 -0.120664 0.004221 -0.019854 0.486020 0.398338 -0.115059 -0.191675 0.255825 -0.102729 -0.038060 -0.052234 -0.242262 0.057844 -0.079323 0.100356 0.00000 -1.19925798e+00 9.62166575e-01 2.26090213e-01 2.90579744e+02 -7.44264770e+00 1.33827984e+02 1.04797345e+01 1.85401171e+00 9.36043463e+01 -8.9445 -4.4431 -0.0009 -0.0007 -0.0004 2.7151 13.3999 26.1422 50.7433 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2114 25.8675 50.7398 70.6610 87.5176 125.5344 149.2896 193.0848 228.0007 278.2587 298.7385 368.0975 391.8442 413.4294 419.1838 443.0775 487.4366 499.9585 525.1385 554.9474 576.1489 601.9341 631.4417 634.7756 682.8867 718.6954 726.6188 755.5663 800.5855 810.3152 819.8617 838.8534 856.0190 924.5647 944.8519 975.3190 980.5284 984.6376 988.6208 993.2471 1011.6154 1015.4185 1027.7405 1085.4175 1114.3593 1131.6208 1151.9117 1192.2862 1198.5992 1215.5809 1232.7546 1281.5843 1309.0786 1314.2412 1321.6056 1335.1646 1361.4253 1376.4054 1417.3343 1442.9995 1460.3903 1473.7146 1489.8349 1526.5313 1558.6851 1572.8281 1588.5090 1628.5892 1641.1040 2938.7692 2991.6427 3116.9528 3120.7033 3132.8793 3140.1206 3145.7430 3166.1749 3167.9167 3175.8712 3535.4682 3555.1885 5.2156 5.2996 5.5965 5.0825 5.7705 5.9650 4.6688 6.4768 4.1513 4.1149 3.2376 4.6418 3.2439 3.1959 3.6811 1.2525 5.1518 2.6588 3.5557 5.5645 1.2044 6.4749 7.0204 5.7945 3.5353 3.5218 2.4855 4.6304 2.3848 2.9421 1.2804 1.8379 3.3754 1.3688 1.3958 1.3715 1.6280 1.4938 4.3626 1.5106 2.8792 2.8963 3.1349 3.9107 1.5820 1.4275 1.5596 1.4179 1.1823 1.1421 2.0221 1.5402 5.1723 1.5793 2.6384 1.3602 1.5693 3.6744 2.0396 4.2124 2.2008 1.7628 1.1094 3.2411 5.5525 5.0910 5.8403 6.5539 7.9129 1.0624 1.0977 1.0914 1.0898 1.0878 1.0927 1.0875 1.0960 1.1000 1.0950 1.0641 1.0771 0.0004 0.0021 0.0085 0.0150 0.0260 0.0554 0.0613 0.1423 0.1271 0.1877 0.1702 0.3706 0.2935 0.3218 0.3811 0.1449 0.7212 0.3916 0.5777 1.0097 0.2356 1.3822 1.6492 1.3756 0.9713 1.0718 0.7732 1.5575 0.9006 1.1382 0.5071 0.7620 1.4573 0.6894 0.7342 0.7687 0.9222 0.8533 2.5122 0.8781 1.7360 1.7595 1.9510 2.7145 1.1574 1.0771 1.2193 1.1876 1.0007 0.9943 1.8105 1.4904 5.2224 1.6072 2.7152 1.4287 1.7137 4.1014 2.4140 5.1679 2.7655 2.2557 1.4508 4.4499 7.9479 7.4201 8.6828 10.2417 12.5563 5.4060 5.7882 6.2472 6.2534 6.2907 6.3482 6.3407 6.4734 6.5043 6.5069 7.8366 8.0208 2.3365 1.4956 1.2423 2.7750 0.3392 0.2152 2.9370 0.5667 1.3201 1.5442 0.9524 6.9577 5.8236 4.5698 1.8577 155.6503 5.7432 30.5858 11.7614 29.0187 82.5142 10.2743 4.6293 12.3794 68.9773 11.3028 23.5590 20.3249 15.3944 15.0072 1.2149 70.5807 10.5857 4.0741 2.4678 2.1064 3.0490 1.7033 138.5111 2.2692 74.5326 185.9257 0.2094 9.3242 5.2725 11.2051 247.4104 9.6374 8.7169 15.7780 4.2767 25.9219 6.7275 8.4224 141.9523 14.9379 21.3575 217.2536 18.0819 12.7228 33.9203 17.7291 44.1242 212.6589 5.3633 33.4938 0.1805 744.7070 145.9220 53.8236 18.7119 22.2437 15.7728 0.0532 22.6575 5.9990 15.9656 20.8847 2.2922 51.9865 59.9500 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.05 0.17 -0.02 0.02 0.10 0.00 -0.04 -0.17 -0.09 -0.05 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