Gaussian 09 GINC-KIMIK2107 CBGUSER 000162275 EM64L-G09RevD.01 4-Sep-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 226.16599999999988 0 1 AuxInfo=1/0/N:18,17,15,16,10,9,12,13,8,6,11,7,5,4,14,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1/rA:31OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s4;;s5;s6;s8s9;s3s7;s7;s7;s1s2s5;s12;s13;s15s16;s1;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18453.inp" -scrdir="/scratch/" chk=000162275.chk nprocshared=8 mem=21GB #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 000162275 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 16 16 14 12 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 1 1 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 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 1.0078250 0 0 2 0 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 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 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 R32 1 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 15 15 16 16 17 18 18 18 14 18 14 4 11 5 6 8 14 9 19 11 12 13 10 20 10 21 22 23 15 24 16 25 17 26 17 27 28 29 30 31 1.3672 1.4318 1.2367 1.4053 1.305 1.3926 1.3928 1.3948 1.457 1.3949 1.0869 1.4542 1.3949 1.395 1.3949 1.0869 1.3947 1.086 1.0861 1.1065 1.3948 1.087 1.3949 1.0867 1.3947 1.0861 1.3949 1.0861 1.0861 1.094 1.0931 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 14 4 3 3 5 4 4 8 4 4 9 11 11 12 5 5 10 6 6 10 8 8 9 3 3 7 7 7 15 7 7 16 1 1 2 12 12 17 13 13 17 15 15 16 1 1 1 29 29 30 1 3 4 4 4 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 18 18 18 18 18 18 18 11 5 6 6 8 14 14 9 19 19 12 13 13 10 20 20 10 21 21 9 22 22 7 23 23 15 24 24 16 25 25 2 5 5 17 26 26 17 27 27 16 28 28 29 30 31 30 31 31 116.7612 116.6293 120.7589 118.9251 120.316 119.8322 121.3419 118.8259 119.8438 120.7157 119.4405 120.0028 120.0063 119.9909 120.0106 121.8731 118.1103 119.9983 120.0024 119.9992 119.9991 120.0276 119.9729 122.8118 120.3632 116.825 120.0072 120.8524 119.1404 119.9972 121.6126 118.3902 124.1924 111.4691 124.3384 120.0038 120.0112 119.985 120.0 120.021 119.979 120.0009 120.0037 119.9954 110.1467 108.1516 110.1469 108.817 110.7029 108.8146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 14 14 14 11 11 4 4 3 3 6 6 3 3 5 5 4 4 14 14 4 4 8 8 4 4 19 19 12 12 13 13 11 11 13 13 11 11 12 12 5 5 20 20 6 6 21 21 7 7 24 24 7 7 25 25 12 12 26 26 13 13 27 27 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 18 18 18 4 4 11 11 5 5 5 5 6 6 6 6 8 8 8 8 14 14 14 14 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 5 29 30 31 5 6 7 23 8 14 8 14 9 19 9 19 10 20 10 20 1 2 1 2 10 21 10 21 3 23 3 23 15 24 15 24 16 25 16 25 9 22 9 22 8 22 8 22 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 28 -0.015 -179.9426 61.0921 179.8977 -61.2995 -89.988 90.0032 179.9424 0.0128 179.9884 -0.0179 -0.0027 179.991 -179.9789 0.0677 0.0124 -179.9411 -0.0036 179.0837 -179.9975 -0.9102 149.9378 -29.9898 -30.0685 150.004 -0.0157 -179.9457 179.9383 0.0084 179.9328 -0.1352 -0.0905 179.8415 179.9929 -0.014 0.0162 -179.9907 -179.9845 -0.0185 -0.0078 179.9582 0.0002 179.7967 -179.1211 0.6754 0.0095 -179.7871 179.9394 0.1428 -0.0216 179.9944 179.9852 0.0013 0.0047 179.9917 -179.9624 0.0246 0.0186 -179.9925 -179.9975 -0.0086 -0.0101 -179.999 -179.9971 0.014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8029 LenP2D= 26213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.46D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00333 0.00538 0.00806 0.01366 0.01914 0.01931 0.02054 0.02142 0.02146 0.02155 0.02156 0.02157 0.02157 0.02158 0.02159 0.02160 0.02163 0.02167 0.02171 0.02185 0.02204 0.02310 0.02326 0.03267 0.04634 0.06101 0.09704 0.10698 0.13129 0.15163 0.15927 0.15998 0.15999 0.16000 0.16000 0.16005 0.16019 0.16063 0.16091 0.16129 0.16196 0.19579 0.21985 0.22008 0.22022 0.22427 0.22802 0.23235 0.23557 0.24560 0.24816 0.25096 0.25386 0.29462 0.31321 0.32765 0.33158 0.34353 0.34389 0.34656 0.35165 0.35186 0.35199 0.35265 0.35266 0.35270 0.35276 0.35326 0.35613 0.37907 0.39207 0.42133 0.42308 0.42707 0.43421 0.44293 0.46205 0.46407 0.46479 0.46510 0.46663 0.47676 0.48764 0.49624 0.52807 0.68097 0.88533 RFO step: Lambda=-3.26961743D-08. 1 2 3 0.00127337 0.00000229 0.00000000 0.00000220 0.00000002 0.00000002 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 R32 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 A50 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 2.66368 2.79472 2.37269 2.65572 2.46545 2.71322 2.69622 2.68251 2.80910 2.66002 2.07025 2.78363 2.68558 2.68900 2.66120 2.06581 2.67592 2.07101 2.06864 2.09935 2.66678 2.07414 2.66035 2.06849 2.67314 2.07017 2.67972 2.07048 2.07092 2.08542 2.07750 2.08467 2.00663 2.16457 2.11611 2.09162 2.07003 2.08546 2.09476 2.10257 2.11131 2.06850 2.10269 2.08601 2.11317 2.08399 2.11589 2.06048 2.10679 2.10012 2.08650 2.09656 2.08352 2.09829 2.10138 2.13281 2.12108 2.02900 2.10140 2.08619 2.09560 2.09578 2.06291 2.12442 2.12549 1.94460 2.21309 2.09246 2.09537 2.09535 2.09869 2.09337 2.09110 2.09401 2.09427 2.09489 1.92867 1.82913 1.92641 1.93978 1.90053 1.93893 0.01355 -3.12396 1.05720 -3.13495 -1.04607 -2.24694 1.00797 -3.04142 0.12699 -3.02037 0.15133 0.00928 -3.10220 3.02901 -0.07289 -0.00225 -3.10415 -0.00953 3.13962 3.10181 -0.03223 -2.90479 0.24114 0.26722 -2.87004 -0.00479 -3.14104 3.09633 -0.03992 3.08010 -0.08697 -0.06675 3.04936 -3.13752 0.00374 0.00925 -3.13268 3.13876 -0.01502 -0.00809 3.12132 0.00250 -3.13873 3.13633 -0.00489 0.00471 -3.13725 3.14093 -0.00104 -0.00409 3.13983 3.13784 -0.00143 0.00181 3.13703 -3.12716 0.00806 -0.00228 -3.13870 3.13699 0.00057 0.00341 3.13983 -3.13181 0.00461 -0.00003 0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00011 0.00000 -0.00008 -0.00003 0.00008 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00011 0.00003 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00004 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00007 0.00008 -0.00005 0.00000 0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00009 0.00004 0.00000 0.00001 -0.00011 -0.00003 -0.00001 0.00002 -0.00093 -0.00085 -0.00086 0.00066 0.00049 -0.00031 -0.00002 -0.00020 -0.00031 -0.00004 -0.00015 0.00012 0.00006 -0.00004 -0.00010 0.00009 0.00007 0.00020 0.00017 -0.00088 -0.00086 -0.00099 -0.00097 0.00007 -0.00004 0.00013 0.00002 -0.00085 -0.00112 -0.00086 -0.00113 0.00007 0.00002 0.00008 0.00003 -0.00005 0.00001 -0.00006 0.00000 -0.00007 -0.00008 -0.00004 -0.00005 -0.00001 0.00000 0.00010 0.00011 -0.00006 -0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00005 -0.00007 0.00000 0.00005 -0.00001 0.00004 0.00002 -0.00002 0.00004 0.00000 -0.00010 -0.00006 0.00000 0.00010 0.00003 -0.00001 -0.00003 0.00000 0.00005 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00009 0.00004 -0.00007 0.00002 -0.00003 -0.00005 0.00008 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00005 0.00004 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00002 -0.00005 0.00007 -0.00006 0.00012 -0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00004 -0.00001 0.00008 -0.00009 0.00000 -0.00007 -0.00003 -0.00210 -0.00199 -0.00198 -0.00003 0.00002 -0.00012 -0.00024 0.00003 -0.00001 -0.00002 -0.00007 0.00002 -0.00003 0.00007 0.00001 -0.00003 0.00003 0.00002 0.00008 0.00002 0.00006 -0.00002 0.00001 -0.00007 0.00012 -0.00001 0.00018 0.00004 0.00015 0.00009 0.00021 0.00005 0.00007 0.00000 0.00002 -0.00001 -0.00009 0.00004 -0.00003 0.00003 -0.00005 -0.00004 -0.00012 0.00002 0.00011 -0.00018 -0.00009 -0.00004 0.00000 -0.00005 -0.00002 -0.00004 -0.00004 0.00004 0.00004 0.00003 0.00000 0.00000 -0.00003 0.00001 0.00004 0.00000 0.00003 -0.00007 -0.00017 0.00001 0.00002 0.00000 0.00007 -0.00006 0.00000 0.00007 0.00001 0.00000 0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00006 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00004 0.00004 0.00002 0.00006 -0.00004 -0.00001 -0.00002 -0.00005 0.00007 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00008 0.00007 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00006 0.00006 0.00000 -0.00002 -0.00004 0.00006 -0.00003 -0.00012 0.00015 -0.00011 0.00011 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00008 0.00008 -0.00001 0.00009 -0.00019 -0.00004 -0.00007 -0.00001 -0.00304 -0.00284 -0.00284 0.00062 0.00051 -0.00043 -0.00026 -0.00017 -0.00033 -0.00006 -0.00022 0.00015 0.00003 0.00003 -0.00009 0.00006 0.00010 0.00022 0.00026 -0.00086 -0.00080 -0.00102 -0.00095 -0.00001 0.00008 0.00012 0.00021 -0.00080 -0.00096 -0.00076 -0.00092 0.00012 0.00009 0.00008 0.00004 -0.00006 -0.00008 -0.00001 -0.00004 -0.00004 -0.00014 -0.00008 -0.00017 0.00001 0.00011 -0.00008 0.00002 -0.00009 -0.00005 -0.00006 -0.00001 -0.00004 -0.00005 -0.00002 -0.00002 0.00004 0.00005 -0.00001 0.00000 0.00003 0.00002 0.00004 0.00002 2.66361 2.79454 2.37270 2.65573 2.46545 2.71328 2.69615 2.68251 2.80916 2.66003 2.07024 2.78366 2.68560 2.68900 2.66123 2.06579 2.67585 2.07102 2.06863 2.09933 2.66677 2.07414 2.66033 2.06849 2.67314 2.07016 2.67970 2.07049 2.07092 2.08543 2.07746 2.08471 2.00667 2.16460 2.11618 2.09158 2.07001 2.08544 2.09471 2.10264 2.11133 2.06849 2.10269 2.08601 2.11314 2.08402 2.11590 2.06040 2.10686 2.10012 2.08647 2.09658 2.08352 2.09830 2.10137 2.13276 2.12114 2.02900 2.10138 2.08615 2.09566 2.09576 2.06279 2.12457 2.12538 1.94471 2.21309 2.09245 2.09540 2.09533 2.09870 2.09338 2.09109 2.09404 2.09426 2.09487 1.92875 1.82921 1.92641 1.93987 1.90034 1.93889 0.01347 -3.12398 1.05416 -3.13779 -1.04892 -2.24631 1.00847 -3.04185 0.12672 -3.02054 0.15101 0.00922 -3.10242 3.02916 -0.07286 -0.00222 -3.10424 -0.00947 3.13972 3.10203 -0.03197 -2.90565 0.24034 0.26620 -2.87099 -0.00480 -3.14096 3.09644 -0.03971 3.07930 -0.08794 -0.06751 3.04844 -3.13740 0.00383 0.00933 -3.13263 3.13870 -0.01509 -0.00811 3.12128 0.00246 -3.13886 3.13626 -0.00507 0.00472 -3.13714 3.14084 -0.00102 -0.00418 3.13978 3.13778 -0.00144 0.00177 3.13698 -3.12717 0.00803 -0.00224 -3.13865 3.13698 0.00057 0.00344 3.13985 -3.13177 0.00463 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000009 0.008648 0.001273 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.094850e-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 R32 1 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 15 15 16 16 17 18 18 18 14 18 14 4 11 5 6 8 14 9 19 11 12 13 10 20 10 21 22 23 15 24 16 25 17 26 17 27 28 29 30 31 1.4096 1.4789 1.2556 1.4053 1.3047 1.4358 1.4268 1.4195 1.4865 1.4076 1.0955 1.473 1.4211 1.423 1.4082 1.0932 1.416 1.0959 1.0947 1.1109 1.4112 1.0976 1.4078 1.0946 1.4146 1.0955 1.418 1.0957 1.0959 1.1036 1.0994 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A50 14 4 3 3 5 4 4 8 4 4 9 11 11 12 5 5 10 6 6 10 8 8 9 3 3 7 7 7 15 7 7 16 1 1 2 12 12 17 13 13 17 15 15 16 1 1 1 29 29 30 1 3 4 4 4 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 18 18 18 18 18 18 18 11 5 6 6 8 14 14 9 19 19 12 13 13 10 20 20 10 21 21 9 22 22 7 23 23 15 24 24 16 25 25 2 5 5 17 26 26 17 27 27 16 28 28 29 30 31 30 31 31 114.9713 124.0208 121.2443 119.841 118.6039 119.4878 120.0209 120.4686 120.9689 118.5165 120.4751 119.5198 121.0759 119.4036 121.2317 118.0569 120.71 120.3278 119.5477 120.1238 119.377 120.223 120.4 122.2012 121.5291 116.2531 120.4011 119.5297 120.0692 120.0796 118.1961 121.7204 121.7814 111.4172 126.801 119.8892 120.0559 120.0547 120.2462 119.9414 119.8114 119.9781 119.9929 120.0284 110.5045 104.8015 110.3753 111.141 108.8926 111.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 14 14 14 11 11 4 4 3 3 6 6 3 3 5 5 4 4 14 14 4 4 8 8 4 4 19 19 12 12 13 13 11 11 13 13 11 11 12 12 5 5 20 20 6 6 21 21 7 7 24 24 7 7 25 25 12 12 26 26 13 13 27 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 14 14 18 18 18 4 4 11 11 5 5 5 5 6 6 6 6 8 8 8 8 14 14 14 14 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 5 29 30 31 5 6 7 23 8 14 8 14 9 19 9 19 10 20 10 20 1 2 1 2 10 21 10 21 3 23 3 23 15 24 15 24 16 25 16 25 9 22 9 22 8 22 8 22 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 0.7763 -178.9899 60.5729 -179.6192 -59.9356 -128.7399 57.7522 -174.2604 7.2757 -173.0547 8.6708 0.5314 -177.7431 173.5495 -4.176 -0.129 -177.8545 -0.5462 179.8869 177.7204 -1.8465 -166.432 13.8162 15.3106 -164.4412 -0.2747 -179.9683 177.4064 -2.2873 176.4769 -4.9831 -3.8246 174.7154 -179.7665 0.2143 0.5299 -179.4892 179.8375 -0.8603 -0.4637 178.8385 0.1432 -179.8357 179.6986 -0.2803 0.2698 -179.7513 179.9617 -0.0594 -0.2342 179.8991 179.785 -0.0817 0.104 179.7387 -179.173 0.4617 -0.1304 -179.8342 179.7363 0.0325 0.1956 179.8992 -179.4396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:18,17,15,16,10,9,12,13,8,6,11,7,5,4,14,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1/rA:31OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s4;;s5;s6;s8s9;s3s7;s7;s7;s1s2s5;s12;s13;s15s16;s1;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301964 0.000000 4.120922 2.754703 0.000000 3.583982 2.939697 1.405269 0.000000 2.334591 2.384316 2.432253 1.392610 0.000000 4.705306 4.310982 2.409975 1.392797 2.416065 0.000000 5.476448 4.017249 2.423641 3.681833 4.515066 4.486433 0.000000 2.708787 3.562304 3.703217 2.411964 1.394846 2.789543 5.817835 0.000000 4.901680 5.058633 3.688759 2.412274 2.789884 1.394853 5.795685 2.415870 0.000000 4.077459 4.758416 4.190434 2.785286 2.416115 2.415823 6.360001 1.394895 1.394723 0.000000 4.443074 3.296362 1.304962 2.306861 3.177304 3.153253 1.454150 4.418615 4.401413 4.915598 0.000000 6.199580 5.042739 3.672134 4.769672 5.512267 5.484298 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4.891699 4.642218 6.525759 6.172455 6.886792 6.948306 0.000000 2.443231 3.852552 4.601752 3.409557 2.174406 3.875952 6.613392 1.086905 3.387689 2.134431 5.263952 7.483997 7.263576 2.694602 8.792179 8.605389 9.291033 3.721093 4.962690 0.000000 5.955507 6.127506 4.561814 3.396851 3.875895 2.154060 6.553007 3.400035 1.086011 2.153909 5.214920 7.419969 7.201254 5.332668 8.722364 8.537228 9.219278 7.380125 2.472138 4.279317 0.000000 4.723509 5.683760 5.276493 3.871360 3.400473 3.399872 7.426291 2.154420 2.153684 1.086078 5.976824 8.289239 8.133125 4.608297 9.657383 9.523828 10.210848 6.096440 4.292092 2.450600 2.480311 0.000000 4.314907 3.755150 2.094494 2.512280 3.197758 3.181433 2.188827 4.239441 4.227158 4.668493 1.106464 2.660135 3.442124 3.545060 4.051748 4.603137 4.844864 5.202591 3.366041 5.047254 5.005756 5.661355 0.000000 6.092346 5.335355 4.001934 4.849135 5.500833 5.476269 2.163907 6.598296 6.577801 7.074035 2.699258 1.087005 3.406803 5.468479 2.145572 3.876561 3.394981 6.567941 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2.480609 0.000000 2.079872 2.719116 4.937151 4.948819 4.021128 6.242079 5.441351 4.725973 6.717702 6.067434 4.891668 5.897444 5.983483 2.685094 6.793072 6.867825 7.234473 1.094032 7.053239 4.518178 7.785351 6.770203 4.846352 5.854743 6.016893 7.374555 7.496706 8.086810 0.000000 2.054273 3.788807 6.003313 5.614872 4.387701 6.739335 6.927674 4.566637 6.857057 5.893870 6.127720 7.419857 7.540972 3.287491 8.425514 8.532312 8.936456 1.093128 7.698867 3.970696 7.876536 6.340898 5.928399 7.246243 7.475736 8.983294 9.160860 9.822264 1.778570 0.000000 2.079804 2.722033 5.365072 5.162818 4.022577 6.409798 6.432546 4.487609 6.711341 5.879542 5.736038 7.170925 6.736475 2.686535 8.091339 7.708898 8.334912 1.093939 7.317087 4.056708 7.777234 6.470063 5.863953 7.258004 6.480109 8.803547 8.170428 9.198790 1.799945 1.778467 0.000000 0.6960306 0.2401221 0.1963654 -9.94506 -9.94374 -9.91591 -9.91431 -9.91031 -9.90994 -9.90874 -9.90793 -9.90768 -9.90487 -9.90486 -9.90172 -9.90137 -1.02260 -0.93735 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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 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 30 H 1S 2S 31 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 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S 1.13229 0.85937 0.94638 0.87101 1.22875 1.00873 1.22064 0.41740 0.15819 0.40865 1.13250 0.85916 0.97493 0.85668 1.04861 1.29258 1.04638 0.27808 0.41135 0.31741 1.15969 0.83036 0.87551 0.81255 0.94914 0.86690 1.12020 -0.05074 0.25142 0.24633 1.17432 0.81376 0.76791 0.35556 0.87126 0.95534 0.78485 -0.08335 -0.02693 0.18603 1.17421 0.81379 0.75396 0.40836 0.93083 0.89798 0.84046 -0.13117 -0.02857 0.21923 1.17432 0.81404 0.75154 0.51935 0.92917 0.92453 0.79325 0.11230 0.12919 0.24089 1.17430 0.81390 0.76104 0.38239 0.91319 0.79062 0.93758 -0.13898 0.19619 -0.30335 1.17436 0.81395 0.75536 0.54686 0.92671 0.95150 0.74715 0.10726 0.09149 0.21594 1.17440 0.81410 0.75886 0.51072 0.91651 0.94836 0.75243 -0.01019 0.12888 0.22560 1.17435 0.81414 0.75239 0.51836 0.93629 0.91852 0.78119 0.14409 -0.03565 0.24388 1.17446 0.81393 0.77223 0.55240 0.92112 0.73623 0.91963 0.03779 0.20583 0.26325 1.17435 0.81402 0.75452 0.53395 0.93013 0.76044 0.94177 0.07660 0.24126 0.15498 1.17436 0.81396 0.75611 0.55225 0.93525 0.74285 0.94993 0.08170 0.20592 0.15750 1.17450 0.81375 0.80015 0.24243 0.80642 0.90589 0.78374 0.13770 0.08776 0.12602 1.17437 0.81412 0.75539 0.51072 0.92602 0.76452 0.93828 0.04064 0.23432 0.08156 1.17438 0.81410 0.75626 0.51075 0.92480 0.75792 0.94341 -0.00753 0.23577 0.11981 1.17440 0.81412 0.75935 0.50776 0.94333 0.75265 0.92334 0.15654 0.23346 -0.02961 1.17428 0.81435 0.75113 0.65436 0.97416 0.70565 0.98670 0.19250 0.06248 0.20121 0.51651 0.22392 0.51620 0.21852 0.52007 0.24308 0.52008 0.24432 0.51580 0.25098 0.51977 0.24326 0.51444 0.20375 0.52038 0.24598 0.52011 0.24407 0.52020 0.24348 0.51421 0.24613 0.51635 0.24892 0.51425 0.24483 -0.0718 -0.1555 -2.5751 2.5808 -85.4090 -93.2808 -103.2636 -0.7716 -0.5613 1.9893 8.5755 0.7036 -9.2791 -0.7716 -0.5613 1.9893 -29.4482 -17.8415 2.2983 51.8354 -8.6675 0.4910 -28.8727 0.5459 -8.8916 -2.8239 -4715.9923 -1392.1050 -428.4643 106.1164 -31.5261 -54.4718 25.9732 16.3088 -1.3690 -1131.1511 -921.1845 -372.8447 -18.4335 -16.6072 -9.9480 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 0 226.16599999999988 AuxInfo=1/0/N:18,17,15,16,10,9,12,13,8,6,11,7,5,4,14,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1/rA:31OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s4;;s5;s6;s8s9;s3s7;s7;s7;s1s2s5;s12;s13;s15s16;s1;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329716 0.000000 4.273321 2.768275 0.000000 3.719532 2.978697 1.405345 0.000000 2.393077 2.454037 2.475805 1.435772 0.000000 4.845528 4.392769 2.450744 1.426776 2.461423 0.000000 6.307920 4.232366 2.433147 3.751061 4.830216 4.425979 0.000000 2.743308 3.691889 3.757301 2.466367 1.419524 2.817663 6.138399 0.000000 5.016082 5.174095 3.740513 2.466574 2.838986 1.407622 5.823060 2.438189 0.000000 4.147172 4.898831 4.257359 2.856831 2.463984 2.449390 6.563485 1.408247 1.416034 0.000000 5.330416 3.519028 1.304661 2.393491 3.554145 3.060761 1.473033 4.783226 4.428331 5.144576 0.000000 7.553066 5.420452 3.701594 4.890032 6.022006 5.359300 1.421146 7.272517 6.731913 7.586349 2.500483 0.000000 6.313924 4.247534 2.906068 4.307488 5.199679 5.157886 1.422955 6.566008 6.528650 7.141689 2.521603 2.455630 0.000000 1.409561 1.255575 2.915760 2.531165 1.486510 3.826485 4.926423 2.522839 4.324941 3.821625 3.924980 6.159041 5.046351 0.000000 8.615391 6.395529 4.887663 6.168505 7.259762 6.679922 2.457832 8.559287 8.070129 8.923085 3.798772 1.411202 2.834010 7.256420 0.000000 7.549277 5.433234 4.311919 5.713437 6.589655 6.515290 2.452499 7.963885 7.897428 8.544401 3.807264 2.826360 1.407799 6.335565 2.452843 0.000000 8.615655 6.402651 5.132935 6.514271 7.504030 7.176699 2.835290 8.863535 8.583684 9.347870 4.308210 2.445817 2.450290 7.333838 1.414562 1.418048 0.000000 1.478901 2.709058 5.217825 4.952354 3.749909 6.194431 6.911701 4.213495 6.470546 5.619368 6.161877 8.121706 6.737366 2.435999 9.037270 7.813843 8.902410 0.000000 5.822810 5.074691 2.662633 2.174471 3.448969 1.095527 4.100624 3.912630 2.178478 3.444432 2.900498 4.863391 4.933724 4.701874 6.146346 6.198030 6.721147 7.112936 0.000000 2.348799 3.943797 4.630095 3.446142 2.160984 3.910697 6.985930 1.093178 3.436172 2.179584 5.681062 8.145688 7.320696 2.706269 9.402815 8.694241 9.647324 3.726189 5.005594 0.000000 6.082144 6.251427 4.615912 3.454404 3.934905 2.168867 6.499273 3.433649 1.095933 2.182637 5.154619 7.283416 7.272441 5.420806 8.610502 8.597390 9.197917 7.545356 2.503994 4.347744 0.000000 4.774905 5.840513 5.351510 3.951506 3.453816 3.442151 7.650152 2.175646 2.184554 1.094678 6.224424 8.647478 8.231705 4.697107 9.994301 9.633075 10.437163 6.211786 4.351055 2.517560 2.519997 0.000000 5.763285 4.090644 2.110013 2.684061 3.840494 3.020059 2.202657 4.892070 4.279373 5.081503 1.110927 2.677227 3.490048 4.383668 4.085380 4.653243 4.893298 6.666045 2.782853 5.818096 4.894381 6.106650 0.000000 7.828194 5.793314 4.008879 4.977811 6.141765 5.258911 2.182191 7.281790 6.553671 7.468940 2.707715 1.097588 3.449051 6.426911 2.179070 3.923931 3.441520 8.489219 4.711640 8.183856 7.014598 8.485696 2.413057 0.000000 5.532053 3.645951 2.572856 3.884820 4.598397 4.867193 2.166751 5.951912 6.157217 6.624676 2.716806 3.436584 1.094596 4.359526 3.928199 2.190992 3.453345 5.950049 4.820098 6.638358 6.974498 7.696658 3.810196 4.337693 0.000000 9.581886 7.351287 5.845942 7.064575 8.181926 7.477788 3.450104 9.446673 8.840986 9.747683 4.676130 2.177187 3.929491 8.214245 1.095486 3.446099 2.180200 9.999619 6.877881 10.305048 9.311310 10.800108 4.769923 2.509812 5.023651 0.000000 7.829288 5.820630 4.982368 6.354345 7.109513 7.220816 3.445726 8.477630 8.565360 9.131300 4.691805 3.921982 2.173035 6.731970 3.444028 1.095653 2.180858 7.966300 6.965009 9.139535 9.295475 10.206683 5.620313 5.019547 2.530244 4.349324 0.000000 9.582961 7.362844 6.208611 7.596317 8.564933 8.255281 3.931174 9.932999 9.662332 10.431260 5.404089 3.438876 3.441770 8.336050 2.179866 2.183387 1.095885 9.783084 7.774749 10.699456 10.260934 11.520547 5.969545 4.347067 4.361310 2.511036 2.511166 0.000000 2.132684 2.699967 5.395832 5.215517 4.096544 6.489470 6.863807 4.646576 6.833098 6.038164 6.154069 7.951552 6.798679 2.730841 8.852893 7.830553 8.800777 1.103559 7.373904 4.211267 7.909708 6.657090 6.552725 8.256302 6.147401 9.751632 8.053956 9.668003 0.000000 2.055835 3.778094 6.167973 5.758605 4.448544 6.897219 7.970098 4.610021 6.987856 5.972295 7.170121 9.196542 7.781409 3.320225 10.125818 8.857638 9.975557 1.099363 7.873573 3.897018 8.024023 6.397836 7.646876 9.546638 6.951988 11.093067 8.966565 10.849290 1.817021 0.000000 2.130763 2.680029 5.133072 5.117249 4.102018 6.432655 6.632473 4.784020 6.872796 6.165851 6.079664 7.883490 6.241752 2.724009 8.673012 7.210763 8.376858 1.103158 7.259910 4.451418 7.955886 6.845104 6.740294 8.384526 5.390100 9.671141 7.236356 9.196624 1.795320 1.816162 0.000000 0.6898020 0.2200201 0.1744172 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= 202 202 203 203 203 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 7895 LenP2D= 25649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.64D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -783.258534478725 -783.230263367719 0.028271111006 -783.416277713372 -0.186014345653 -783.461252286836 -0.044974573465 -783.537835953905 -0.076583667069 -783.542707316068 -0.004871362162 -783.544087136017 -0.001379819949 -783.544377452261 -0.000290316244 -783.544411730700 -0.000034278439 -783.544386413108 0.000025317592 -783.544386277742 0.000000135366 -783.544386682614 -0.000000404872 -783.544386735726 -0.000000053112 -783.544386759742 -0.000000024016 -783.544386763520 -0.000000003778 -783.544386763550 -0.000000000030 -783.544386763543 0.000000000006 -783.544386764 17 7.807934865914e+02 -4.206079315987e+03 1.452014292374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886753. IVT= 148804 IEndB= 148804 NGot= 2818572288 MDV= 2591120304 LenX= 2591120304 LenY= 2591077427 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.82525997e-02 -6.11610472e-02 -1.01312529e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 7 6 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 1 1 0.020062891 0.003791978 -0.016404866 -0.020894128 -0.018149646 0.014773370 -0.010064483 0.002355763 -0.003265388 -0.016980527 0.004110197 0.010557461 0.014996941 -0.011017661 -0.006134178 0.002824230 0.017718372 -0.000421114 0.015337643 0.003764699 0.001200206 0.017338968 0.005082972 -0.003325894 0.000339833 0.009757036 -0.000566809 0.013862059 -0.000478837 -0.001970591 0.004151381 0.001374370 -0.000621775 -0.003993776 -0.000705265 -0.013366408 -0.007184894 -0.001084538 0.020518320 -0.002596197 0.011495805 0.003877776 -0.005624775 -0.001191619 -0.010763664 -0.000035483 0.000223564 0.009934360 -0.013907700 -0.002463518 0.000018220 -0.002334120 -0.019761462 0.000532343 -0.005600578 0.001559364 0.001400250 -0.001561068 -0.006743734 -0.000851753 0.001437853 0.006405686 -0.000983408 0.006104784 0.000900573 -0.001109305 -0.000230084 -0.001357884 -0.002999872 0.004669739 0.000756506 -0.005498010 0.008093582 0.000894939 0.000301262 -0.003747273 -0.000723537 -0.005187188 -0.002359680 -0.000469507 0.005935739 -0.006678562 -0.001227722 0.000507739 -0.007221229 -0.002688897 0.001774809 0.005096614 0.001739021 -0.004283212 -0.003301962 -0.003867019 0.006421577 0.020894128 0.008085574 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -783.562443463722 -783.562461502957 -0.000018039236 -783.562461174791 0.000000328166 -783.562461615994 -0.000000441202 -783.562461654557 -0.000000038563 -783.562461665838 -0.000000011281 -783.562461665996 -0.000000000158 -783.562461666054 -0.000000000057 -783.562461666042 0.000000000012 -783.562461666 9 7.796574978654e+02 -4.145739923271e+03 1.422624675794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886753. IVT= 148804 IEndB= 148804 NGot= 2818572288 MDV= 2591120304 LenX= 2591120304 LenY= 2591077427 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797537 -18.750728 -14.008822 -10.020216 -9.954723 -9.953354 -9.944078 -9.925626 -9.920719 -9.917923 -9.915570 -9.914822 -9.913599 -9.913256 -9.913222 -9.911075 -9.909576 -9.907526 -0.996799 -0.919168 -0.867076 -0.787133 -0.775422 -0.707736 -0.702207 -0.680895 -0.670776 -0.648330 -0.599186 -0.572715 -0.556861 -0.547025 -0.517638 -0.500120 -0.476588 -0.462853 -0.454494 -0.424229 -0.420838 -0.414279 -0.413028 -0.396973 -0.391601 -0.385905 -0.384117 -0.377486 -0.368522 -0.357827 -0.344147 -0.335458 -0.326759 -0.319543 -0.312337 -0.304313 -0.296796 -0.295305 -0.258769 -0.247393 -0.234720 -0.232619 -0.229428 -0.209887 -0.192319 -0.093274 -0.073816 -0.042419 -0.035353 -0.001310 0.007526 0.049566 0.093576 0.098202 0.101291 0.102997 0.110926 0.115513 0.128568 0.130542 0.131269 0.138826 0.147731 0.160794 0.163841 0.164351 0.178448 0.185756 0.190949 0.200095 0.211509 0.216269 0.220587 0.228886 0.234602 0.237832 0.242605 0.258977 0.266826 0.273652 0.275759 0.282788 0.284893 0.296211 0.309164 0.312907 0.317130 0.322155 0.329126 0.334332 0.348783 0.349610 0.359057 0.361784 0.362883 0.369018 0.372044 0.380750 0.384896 0.389695 0.398605 0.400592 0.404364 0.407112 0.415028 0.423246 0.431821 0.436128 0.443428 0.457002 0.459452 0.470320 0.476840 0.487904 0.504363 0.519468 0.529657 0.536636 0.555119 0.583667 0.595368 0.609077 0.613835 0.620808 0.631213 0.647400 0.655041 0.661616 0.679602 0.684212 0.710971 0.714121 0.728355 0.754135 0.774417 0.799187 0.827945 0.847399 0.873395 0.890825 0.902344 0.914723 0.931325 0.934815 0.947192 0.959252 0.980265 1.000476 1.007006 1.035338 1.044268 1.051197 1.060678 1.074160 1.118122 1.130889 1.138005 1.161892 1.173529 1.218220 1.232340 1.252632 1.287371 1.316512 1.340891 1.453236 1.479472 1.517636 1.695990 1.741256 22.264884 22.333826 22.504045 22.505222 22.512473 22.549993 22.573267 22.591683 22.594302 22.657537 22.667862 22.677693 22.690970 22.768314 22.772746 31.553349 41.518117 41.564809 29.116221 29.116896 22.044821 15.955950 15.954864 15.954759 15.958604 15.953181 15.954365 15.955897 15.954895 15.956209 15.954283 15.954681 15.955925 15.955744 15.955703 15.954501 2.480004 2.809447 1.933657 1.512245 1.554839 1.631342 1.626364 1.611885 1.713432 1.670981 1.661261 1.568708 1.461491 1.519424 1.485469 1.620443 1.338122 1.166559 1.468114 1.405297 1.372902 1.319103 1.341724 1.525810 1.568732 1.532610 1.511040 1.196302 1.418102 1.218121 1.111760 1.450889 1.298858 1.432610 1.396733 1.383953 2.070578 1.331368 1.404096 2.199676 1.353935 1.215101 1.703732 1.893834 1.730597 1.643528 1.745923 1.376567 1.523868 1.682212 1.850982 1.999466 1.331823 1.208915 1.371312 1.689886 1.509791 1.429893 1.146441 1.205379 1.205373 1.278891 1.321218 1.471598 1.435539 1.787922 1.116323 1.397884 1.736266 1.721084 1.203689 1.065571 1.476131 1.283929 1.412409 1.231393 1.200747 1.341402 1.530169 1.328387 1.319240 1.496161 1.601308 1.879171 1.418716 1.673408 1.497458 1.660943 1.923290 1.407171 1.592846 1.657232 1.831095 1.699840 1.616501 1.755686 1.869309 1.629163 1.608916 1.625063 2.015594 1.662291 1.679899 2.079107 1.874150 2.171238 1.898894 1.624114 2.224566 2.250225 1.970308 2.169537 1.971708 1.634381 1.801209 2.544184 1.860470 1.882661 2.778250 2.121938 2.306829 2.016877 2.516291 3.380527 2.715440 1.894563 1.912849 2.408687 2.467641 2.474035 2.621739 2.492210 2.466847 2.522790 2.478856 2.612497 2.641977 2.776327 2.663930 2.866342 2.890950 2.929616 2.906591 2.777177 2.877974 2.967230 2.888305 2.965617 2.884981 2.873977 2.934449 2.540295 2.996546 2.628003 2.701037 2.736685 2.586290 2.667325 2.873337 2.763745 2.888050 2.749968 2.807492 2.799694 2.781834 2.983871 2.900852 3.924492 5.073363 5.394332 57.410781 57.410476 57.406883 57.409671 57.392048 57.405673 57.403030 57.403630 57.402920 57.389128 57.395577 57.397178 57.397175 57.380507 57.381669 80.067749 105.848392 105.840435 7.796574978654D+02 PT5014.900S Mon Sep 4 11:51:22 2017 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 31 O O N C 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 H H -0.251416 -0.217690 -0.061359 0.201256 0.120904 -0.388562 0.473113 -0.330581 -0.219686 -0.247554 -0.396876 -0.382022 -0.369828 0.121635 -0.239930 -0.229652 -0.235337 -0.516820 0.259574 0.265282 0.236856 0.235599 0.233228 0.236971 0.281808 0.233642 0.235817 0.236317 0.239661 0.234730 0.240920 0.00000 -9.95335 -9.94408 -9.92563 -9.92072 -9.91792 -9.91557 -9.91482 -9.91360 -9.91326 -9.91322 -9.91107 -9.90958 -9.90753 -0.99680 -0.91917 -0.86708 -0.78713 -0.77542 -0.70774 -0.70221 -0.68089 -0.67078 -0.64833 -0.59919 -0.57271 -0.55686 -0.54702 -0.51764 -0.50012 -0.47659 -0.46285 -0.45449 -0.42423 -0.42084 -0.41428 -0.41303 -0.39697 -0.39160 -0.38590 -0.38412 -0.37749 -0.36852 -0.35783 -0.34415 -0.33546 -0.32676 -0.31954 -0.31234 -0.30431 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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 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 30 H 1S 2S 31 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 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S 1.13240 0.85929 0.95030 0.89605 1.16472 0.99093 1.25731 0.37403 0.19791 0.47118 1.13255 0.85913 0.97690 0.86209 1.07897 1.26620 1.02542 0.25380 0.39873 0.38065 1.15962 0.83044 0.87286 0.75960 0.94183 0.94184 1.06913 -0.07478 0.26649 0.28558 1.17439 0.81389 0.76655 0.39875 0.86085 0.93462 0.77784 -0.10398 -0.01138 0.19842 1.17430 0.81385 0.74875 0.49003 0.91983 0.87666 0.82284 -0.15153 -0.03444 0.23974 1.17437 0.81407 0.75201 0.53366 0.93257 0.90524 0.78180 0.11258 0.09982 0.26157 1.17437 0.81397 0.75887 0.42087 0.90478 0.81699 0.88316 -0.13837 0.07461 -0.15080 1.17441 0.81398 0.75598 0.56106 0.92607 0.94454 0.73242 0.11262 0.06254 0.22547 1.17444 0.81412 0.75872 0.52536 0.91564 0.94152 0.73868 -0.02068 0.13043 0.23860 1.17438 0.81417 0.75207 0.53270 0.93562 0.90922 0.76974 0.13091 -0.02183 0.24907 1.17446 0.81402 0.77196 0.54547 0.90713 0.76984 0.89194 0.02877 0.21089 0.25544 1.17440 0.81405 0.75404 0.55294 0.92243 0.79934 0.88390 0.05065 0.23028 0.18691 1.17440 0.81400 0.75609 0.56810 0.94386 0.78690 0.87234 0.10051 0.18710 0.15840 1.17461 0.81377 0.80006 0.27505 0.81091 0.89660 0.74073 0.08956 0.07278 0.17244 1.17441 0.81415 0.75495 0.52608 0.92678 0.80071 0.87922 0.07046 0.18623 0.10063 1.17442 0.81413 0.75583 0.52409 0.91557 0.80269 0.88632 -0.03724 0.21980 0.16605 1.17444 0.81415 0.75878 0.52674 0.93901 0.78842 0.86615 0.13595 0.17172 0.05367 1.17437 0.81433 0.75138 0.66765 0.97526 0.67681 0.97658 0.19599 0.06341 0.20539 0.51377 0.23854 0.51181 0.21487 0.51529 0.25430 0.51530 0.25216 0.51328 0.25477 0.51518 0.25673 0.51022 0.21165 0.51584 0.25510 0.51547 0.25468 0.51559 0.25393 0.51001 0.25081 0.51348 0.25714 0.50985 0.24840 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 31 O O N C 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 H H -0.294118 -0.234446 -0.052607 0.190047 0.099980 -0.367697 0.441546 -0.309090 -0.216829 -0.246046 -0.369917 -0.368944 -0.361705 0.153494 -0.233624 -0.221654 -0.229046 -0.501169 0.247687 0.273325 0.230408 0.232535 0.231943 0.228082 0.278135 0.229062 0.229852 0.230477 0.239183 0.229383 0.241754 0.00000 -2.67632894e-02 3.88700083e-01 -2.78826630e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0680 0.9880 -0.7087 1.2178 -84.3805 -91.7077 -102.8179 -3.4770 -0.2078 -7.0555 8.5882 1.2610 -9.8492 -3.4770 -0.2078 -7.0555 -36.6559 -11.6356 35.7979 53.9372 1.7797 6.0542 -19.2102 1.0619 13.1325 14.0599 -5204.1203 -1580.3535 -342.7445 257.5729 -9.8242 120.9520 95.2079 14.9769 116.4408 -1198.6705 -1048.3180 -365.4264 -43.0439 12.3026 55.0088 0 -783.5624617 5.044E-9 1.305E-5 6.3851451,0.9374996,-7.3226447,-2.5850515,-0.1545077,-5.2455723 C01 [X(C15H13N1O2)] -0.0267633 0.3887001 -0.2788266 @ -0.000040728 0.000009588 0.000026560 0.000014212 0.000003944 -0.000000011 -0.000027471 -0.000004359 0.000024900 0.000048404 0.000004282 -0.000010267 0.000001378 0.000002531 -0.000005861 -0.000029744 -0.000020872 0.000016334 -0.000013196 -0.000012283 -0.000001760 0.000007714 0.000007969 0.000003848 0.000034646 -0.000006433 -0.000006641 -0.000019958 0.000023164 0.000001778 -0.000003575 0.000015495 -0.000020053 -0.000002467 0.000001954 -0.000003290 -0.000009857 -0.000002375 0.000008810 0.000025935 -0.000018715 -0.000009449 0.000000400 0.000005017 -0.000004073 0.000004466 -0.000000293 -0.000008633 0.000005569 -0.000003207 -0.000003550 0.000026335 -0.000020435 -0.000020917 0.000003534 -0.000000777 0.000001596 -0.000008896 0.000002672 0.000000249 -0.000003697 0.000001324 0.000013903 -0.000002733 0.000001980 0.000008396 0.000003693 0.000005589 0.000008637 0.000004477 -0.000000259 0.000001261 0.000004851 -0.000000750 -0.000006673 0.000000230 -0.000001611 0.000001774 -0.000004991 -0.000002627 -0.000006119 0.000002482 -0.000002512 -0.000002428 -0.000016501 0.000007012 0.000002895 -0.000006977 0.000006060 -0.000012597 0.000002464 -0.000001074 0.000001380 226.16599999999988 AuxInfo=1/0/N:18,17,15,16,10,9,12,13,8,6,11,7,5,4,14,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1/rA:31OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s4;;s5;s6;s8s9;s3s7;s7;s7;s1s2s5;s12;s13;s15s16;s1;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000162275 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:18,17,15,16,10,9,12,13,8,6,11,7,5,4,14,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1/rA:31OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s4;;s5;s6;s8s9;s3s7;s7;s7;s1s2s5;s12;s13;s15s16;s1;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8322.inp" -scrdir="/scratch/" chk=000162275-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 000162275 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 16 16 14 12 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 1 1 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 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 1.0078250 0 0 2 0 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 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 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| 0.000112 0.000029 0.049561 0.016094 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.708113e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1159.8952911529 206 484 206 63 63 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 31 31 31 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 0 226.16599999999988 AuxInfo=1/0/N:18,17,15,16,10,9,12,13,8,6,11,7,5,4,14,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1/rA:31OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s4;;s5;s6;s8s9;s3s7;s7;s7;s1s2s5;s12;s13;s15s16;s1;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329716 0.000000 4.273320 2.768275 0.000000 3.719532 2.978697 1.405345 0.000000 2.393077 2.454038 2.475804 1.435772 0.000000 4.845528 4.392770 2.450744 1.426776 2.461423 0.000000 6.307920 4.232366 2.433148 3.751061 4.830217 4.425980 0.000000 2.743308 3.691888 3.757300 2.466366 1.419523 2.817663 6.138399 0.000000 5.016082 5.174095 3.740513 2.466574 2.838986 1.407622 5.823061 2.438189 0.000000 4.147172 4.898831 4.257359 2.856831 2.463984 2.449391 6.563486 1.408247 1.416034 0.000000 5.330416 3.519028 1.304661 2.393491 3.554145 3.060761 1.473034 4.783225 4.428331 5.144576 0.000000 7.553066 5.420452 3.701594 4.890032 6.022006 5.359300 1.421145 7.272516 6.731913 7.586349 2.500483 0.000000 6.313924 4.247534 2.906068 4.307487 5.199679 5.157886 1.422954 6.566007 6.528650 7.141689 2.521603 2.455629 0.000000 1.409561 1.255576 2.915760 2.531165 1.486511 3.826486 4.926424 2.522839 4.324942 3.821625 3.924981 6.159042 5.046351 0.000000 8.615392 6.395528 4.887663 6.168505 7.259762 6.679922 2.457831 8.559287 8.070129 8.923085 3.798773 1.411202 2.834010 7.256420 0.000000 7.549277 5.433234 4.311919 5.713437 6.589655 6.515290 2.452498 7.963884 7.897428 8.544401 3.807264 2.826360 1.407799 6.335566 2.452843 0.000000 8.615656 6.402651 5.132936 6.514271 7.504030 7.176699 2.835289 8.863535 8.583684 9.347870 4.308210 2.445818 2.450290 7.333838 1.414563 1.418049 0.000000 1.478901 2.709057 5.217824 4.952353 3.749909 6.194431 6.911700 4.213495 6.470546 5.619368 6.161877 8.121705 6.737365 2.435999 9.037269 7.813842 8.902409 0.000000 5.822810 5.074691 2.662633 2.174471 3.448969 1.095527 4.100624 3.912630 2.178478 3.444433 2.900497 4.863391 4.933723 4.701874 6.146346 6.198029 6.721147 7.112935 0.000000 2.348799 3.943797 4.630095 3.446142 2.160984 3.910698 6.985931 1.093179 3.436172 2.179584 5.681062 8.145688 7.320696 2.706268 9.402815 8.694240 9.647325 3.726188 5.005595 0.000000 6.082144 6.251427 4.615912 3.454404 3.934904 2.168867 6.499273 3.433649 1.095932 2.182637 5.154618 7.283415 7.272441 5.420806 8.610502 8.597389 9.197917 7.545356 2.503994 4.347744 0.000000 4.774905 5.840513 5.351509 3.951506 3.453815 3.442151 7.650152 2.175646 2.184554 1.094677 6.224423 8.647477 8.231705 4.697107 9.994300 9.633075 10.437163 6.211786 4.351056 2.517561 2.519997 0.000000 5.763285 4.090643 2.110013 2.684061 3.840494 3.020059 2.202657 4.892069 4.279373 5.081504 1.110926 2.677226 3.490047 4.383668 4.085380 4.653243 4.893298 6.666044 2.782853 5.818096 4.894381 6.106650 0.000000 7.828194 5.793314 4.008879 4.977811 6.141765 5.258910 2.182191 7.281789 6.553672 7.468940 2.707715 1.097588 3.449051 6.426912 2.179070 3.923931 3.441520 8.489218 4.711639 8.183856 7.014597 8.485696 2.413056 0.000000 5.532052 3.645951 2.572856 3.884820 4.598397 4.867193 2.166751 5.951911 6.157217 6.624676 2.716807 3.436584 1.094597 4.359526 3.928200 2.190992 3.453345 5.950048 4.820098 6.638358 6.974497 7.696658 3.810196 4.337693 0.000000 9.581886 7.351287 5.845942 7.064575 8.181926 7.477788 3.450104 9.446672 8.840986 9.747683 4.676130 2.177187 3.929491 8.214245 1.095485 3.446098 2.180200 9.999618 6.877881 10.305048 9.311310 10.800108 4.769923 2.509812 5.023651 0.000000 7.829288 5.820631 4.982368 6.354345 7.109513 7.220816 3.445726 8.477629 8.565360 9.131300 4.691805 3.921982 2.173035 6.731970 3.444028 1.095653 2.180857 7.966300 6.965009 9.139535 9.295475 10.206683 5.620312 5.019547 2.530244 4.349323 0.000000 9.582961 7.362844 6.208612 7.596317 8.564933 8.255281 3.931173 9.932999 9.662333 10.431260 5.404090 3.438876 3.441770 8.336051 2.179866 2.183387 1.095885 9.783083 7.774749 10.699456 10.260933 11.520547 5.969545 4.347068 4.361310 2.511036 2.511165 0.000000 2.132684 2.699967 5.395831 5.215517 4.096544 6.489470 6.863807 4.646576 6.833098 6.038163 6.154069 7.951552 6.798679 2.730841 8.852893 7.830553 8.800777 1.103559 7.373904 4.211266 7.909707 6.657090 6.552724 8.256301 6.147401 9.751632 8.053957 9.668003 0.000000 2.055835 3.778094 6.167972 5.758605 4.448544 6.897220 7.970098 4.610021 6.987856 5.972296 7.170121 9.196542 7.781409 3.320224 10.125818 8.857637 9.975557 1.099363 7.873574 3.897018 8.024023 6.397836 7.646876 9.546638 6.951987 11.093067 8.966565 10.849290 1.817021 0.000000 2.130764 2.680030 5.133072 5.117250 4.102019 6.432656 6.632474 4.784020 6.872797 6.165851 6.079665 7.883491 6.241752 2.724009 8.673013 7.210764 8.376858 1.103158 7.259910 4.451418 7.955885 6.845104 6.740294 8.384527 5.390101 9.671142 7.236357 9.196624 1.795321 1.816162 0.000000 C15H13NO2 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 0 226.16599999999988 AuxInfo=1/0/N:18,17,15,16,10,9,12,13,8,6,11,7,5,4,14,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.1/rA:31OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s4;;s5;s6;s8s9;s3s7;s7;s7;s1s2s5;s12;s13;s15s16;s1;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6898020 0.2200201 0.1744172 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= 9045 NPrTT= 46777 LenC2= 7895 LenP2D= 25649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.64D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -783.293972243899 -783.245154317485 0.048817926414 -783.440404554111 -0.195250236627 -783.469192923722 -0.028788369611 -783.553158996975 -0.083966073253 -783.560319147578 -0.007160150603 -783.561875778913 -0.001556631335 -783.562209421725 -0.000333642812 -783.562249549935 -0.000040128210 -783.562252150968 -0.000002601033 -783.562412510425 -0.000160359457 -783.562412651141 -0.000000140716 -783.562412739132 -0.000000087991 -783.562412866781 -0.000000127649 -783.562412876604 -0.000000009823 -783.562412877461 -0.000000000857 -783.562412877541 -0.000000000080 -783.562412877535 0.000000000006 -783.562412877543 -0.000000000008 -783.562412878 19 7.796578352898e+02 -4.145740845344e+03 1.422625306024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231887093. IVT= 149144 IEndB= 149144 NGot= 2818572288 MDV= 2591119964 LenX= 2591119964 LenY= 2591077087 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747237. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.38D-15 1.04D-09 XBig12= 8.08D+02 1.71D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.38D-15 1.04D-09 XBig12= 1.96D+02 2.90D+00. 93 vectors produced by pass 2 Test12= 9.38D-15 1.04D-09 XBig12= 7.79D-01 8.54D-02. 93 vectors produced by pass 3 Test12= 9.38D-15 1.04D-09 XBig12= 4.97D-04 1.54D-03. 73 vectors produced by pass 4 Test12= 9.38D-15 1.04D-09 XBig12= 6.54D-08 3.00D-05. 10 vectors produced by pass 5 Test12= 9.38D-15 1.04D-09 XBig12= 4.93D-12 1.73D-07. 3 vectors produced by pass 6 Test12= 9.38D-15 1.04D-09 XBig12= 1.33D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 458 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.339 21.070 183.901 -7.472 13.946 101.054 565.775 46.363 346.067 -30.635 40.182 185.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1345.900S Mon Sep 4 11:54:22 2017 -18.79754 -18.75073 -14.00881 -10.02022 -9.95471 -9.95334 -9.94408 -9.92562 -9.92070 -9.91792 -9.91555 -9.91481 -9.91359 -9.91325 -9.91321 -9.91106 -9.90957 -9.90751 -0.99680 -0.91917 -0.86707 -0.78713 -0.77542 -0.70773 -0.70220 -0.68089 -0.67077 -0.64833 -0.59918 -0.57271 -0.55685 -0.54702 -0.51763 -0.50012 -0.47658 -0.46285 -0.45449 -0.42422 -0.42083 -0.41428 -0.41302 -0.39697 -0.39160 -0.38590 -0.38411 -0.37748 -0.36852 -0.35783 -0.34413 -0.33545 -0.32675 -0.31954 -0.31233 -0.30431 -0.29680 -0.29529 -0.25876 -0.24739 -0.23472 -0.23261 -0.22943 -0.20989 -0.19231 -0.09326 -0.07381 -0.04241 -0.03534 -0.00130 0.00753 0.04957 0.09360 0.09823 0.10132 0.10300 0.11093 0.11552 0.12859 0.13055 0.13128 0.13883 0.14775 0.16080 0.16385 0.16435 0.17846 0.18578 0.19096 0.20012 0.21153 0.21633 0.22061 0.22891 0.23462 0.23786 0.24262 0.25904 0.26688 0.27373 0.27579 0.28285 0.28494 0.29625 0.30916 0.31296 0.31719 0.32219 0.32915 0.33437 0.34879 0.34963 0.35906 0.36181 0.36292 0.36902 0.37204 0.38074 0.38490 0.38972 0.39862 0.40069 0.40444 0.40715 0.41506 0.42323 0.43185 0.43616 0.44343 0.45701 0.45947 0.47033 0.47683 0.48791 0.50435 0.51947 0.52969 0.53664 0.55512 0.58368 0.59536 0.60905 0.61383 0.62081 0.63121 0.64742 0.65502 0.66161 0.67958 0.68420 0.71097 0.71412 0.72836 0.75412 0.77440 0.79921 0.82794 0.84742 0.87338 0.89083 0.90235 0.91473 0.93133 0.93481 0.94721 0.95929 0.98028 1.00054 1.00707 1.03538 1.04429 1.05121 1.06071 1.07416 1.11814 1.13095 1.13803 1.16191 1.17352 1.21825 1.23239 1.25269 1.28741 1.31652 1.34089 1.45324 1.47947 1.51771 1.69598 1.74121 22.26489 22.33384 22.50405 22.50524 22.51247 22.55001 22.57327 22.59170 22.59431 22.65755 22.66787 22.67771 22.69098 22.76833 22.77275 31.55336 41.51812 41.56480 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 31 O O N C 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 H H -0.294135 -0.234491 -0.052743 0.189948 0.100045 -0.367665 0.441574 -0.309050 -0.216859 -0.246047 -0.369698 -0.368965 -0.361696 0.153584 -0.233670 -0.221649 -0.229069 -0.501136 0.247678 0.273309 0.230405 0.232537 0.231895 0.228088 0.278139 0.229079 0.229848 0.230476 0.239164 0.229372 0.241731 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 O O N C C C C C C C C C C C C C C C -0.294135 -0.234491 -0.052743 0.189948 0.100045 -0.119987 0.441574 -0.035741 0.013546 -0.013510 -0.137803 -0.140877 -0.083558 0.153584 -0.004591 0.008199 0.001408 0.209131 0.00000 7.91627047e-02 -4.23382126e-01 -2.09612322e-01 3.06338603e+02 2.10702534e+01 1.83901153e+02 -7.47197351e+00 1.39456201e+01 1.01054245e+02 -8.3004 -0.0004 -0.0002 0.0003 1.9650 4.2955 22.7718 37.7191 41.1945 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7326 37.7010 41.1840 63.2738 93.3633 103.7392 109.3669 146.6168 167.5987 203.0025 235.8049 274.1650 300.0811 328.1813 349.0604 403.9164 422.7307 443.3972 484.9523 534.3580 543.5427 549.1837 614.3752 634.7275 658.0994 677.2029 697.9361 753.3723 762.4255 773.1259 776.6277 819.8150 840.6077 856.6627 874.8508 922.7179 929.0134 963.1174 978.8798 987.1194 988.8500 989.8525 1006.6727 1022.2089 1037.8327 1042.1265 1080.9443 1112.8151 1122.4573 1143.7994 1171.7544 1172.8865 1177.3166 1186.9470 1233.1981 1247.7549 1270.2134 1313.6762 1362.9815 1377.0457 1397.4240 1421.5203 1428.8358 1443.8310 1450.2586 1464.6929 1469.1789 1487.0113 1565.2425 1585.6281 1592.6140 1611.6029 1622.7330 1641.5895 2951.9588 3000.4584 3100.2778 3117.2611 3129.4419 3130.1597 3142.8886 3144.2596 3146.4960 3158.7774 3159.9641 3169.8234 3180.3530 3.7777 5.5281 5.1474 4.4281 1.5169 2.3722 3.6895 3.9688 4.6718 5.2681 5.5506 2.7922 6.4714 4.7385 5.6226 2.8250 5.2249 4.2894 3.5464 4.3746 4.6135 5.4093 6.4678 6.1967 6.3376 4.6016 1.7926 3.2217 2.6052 1.6980 2.3520 6.1781 3.6243 1.2506 1.5864 7.3975 1.3700 1.3834 1.6221 1.4209 5.5549 1.3367 1.3572 2.1508 5.1977 2.5003 1.5737 1.2662 1.8813 1.4556 1.1286 1.0592 1.3411 1.8624 3.5107 1.9519 1.5697 1.4630 2.2086 4.6575 3.6061 1.2563 2.1913 2.2047 1.0503 1.0566 2.3570 2.6556 7.0965 6.2528 6.5026 6.0827 9.0011 8.6945 1.0874 1.0297 1.1042 1.0876 1.0858 1.0871 1.1044 1.0921 1.0910 1.0964 1.0962 1.0998 1.0970 0.0012 0.0046 0.0051 0.0104 0.0078 0.0150 0.0260 0.0503 0.0773 0.1279 0.1818 0.1237 0.3433 0.3007 0.4036 0.2715 0.5501 0.4969 0.4914 0.7360 0.8031 0.9612 1.4384 1.4709 1.6172 1.2434 0.5145 1.0773 0.8922 0.5980 0.8358 2.4465 1.5089 0.5407 0.7154 3.7109 0.6966 0.7561 0.9158 0.8157 3.2003 0.7717 0.8103 1.3241 3.2985 1.5999 1.0834 0.9238 1.3965 1.1220 0.9130 0.8585 1.0952 1.5459 3.1457 1.7905 1.4922 1.4875 2.4174 5.2035 4.1490 1.4957 2.6358 2.7079 1.3016 1.3355 2.9975 3.4597 10.2437 9.2625 9.7176 9.3081 13.9650 13.8046 5.5830 5.4616 6.2529 6.2266 6.2652 6.2758 6.4277 6.3616 6.3638 6.4456 6.4492 6.5110 6.5376 0.4761 0.9680 2.1414 0.0292 2.4915 0.3715 1.8795 3.9420 1.0227 2.4911 2.7188 9.2569 11.0010 11.3301 6.7778 0.0502 2.6447 6.8182 8.3274 4.8329 12.9910 2.1210 0.1591 8.7828 11.4232 19.7873 52.9838 6.4836 41.2553 75.5016 10.8633 21.7350 48.0243 0.3250 3.3729 4.2829 0.3252 2.4595 22.5235 1.4220 0.7812 0.9216 2.3237 6.4403 155.2507 92.1775 13.8549 0.1068 29.9964 66.4225 24.8224 1.7821 46.6405 21.6162 276.5946 1.8358 33.1846 18.5839 3.3182 8.1324 4.6622 21.5862 2.0497 13.9187 13.6059 20.7523 33.9776 29.1673 56.7297 15.7299 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