Gaussian 09 GINC-KIMIK2030 CBGUSER 000218592 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 303.0566999999998 0 1 AuxInfo=1/0/N:20,14,19,13,18,11,9,17,8,15,16,12,10,2,1,7,6,5,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:32ClClOO1O1NN2C3C3C3CC3C3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s6s7;s4s6s8;s6;s7s8;s8;s9;s1s12;s3s5s11;s2s13;s15s17;s3;s19;s11;s11;s13;s14;s14;s14;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7360.inp" -scrdir="/scratch/" chk=000218592.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000218592 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 35 35 16 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 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 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 R33 1 2 3 3 4 5 6 6 6 7 7 8 8 8 9 11 11 11 12 13 13 14 14 14 15 17 18 19 19 19 20 20 20 15 17 16 19 10 16 9 10 11 9 12 10 12 13 14 16 21 22 15 17 23 24 25 26 18 18 27 20 28 29 30 31 32 1.7091 1.7189 1.3687 1.4685 1.2134 1.2062 1.4244 1.4485 1.4767 1.3214 1.4006 1.4705 1.414 1.4115 1.4892 1.5224 1.1316 1.1157 1.4247 1.3849 1.0957 1.0984 1.1075 1.1075 1.3846 1.4115 1.0941 1.5125 1.1061 1.1048 1.0979 1.1013 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 A55 A56 16 9 9 10 9 10 10 12 6 6 7 4 4 6 6 6 6 16 16 21 7 7 8 8 8 17 9 9 9 24 24 25 1 1 12 3 3 5 2 2 13 15 15 17 3 3 3 20 20 28 19 19 19 30 30 31 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 10 11 11 12 12 13 13 7 14 14 6 8 8 16 21 22 21 22 22 8 15 15 17 23 23 24 25 26 25 26 26 12 18 18 5 11 11 13 18 18 17 27 27 20 28 29 28 29 29 30 31 32 31 32 32 118.0239 121.4381 121.6968 116.789 120.2579 119.841 119.4966 120.6621 121.9939 119.0218 118.9829 118.329 126.9083 114.7538 114.8574 108.6475 110.9482 107.0002 108.8796 106.0723 121.688 119.5558 118.7562 118.689 119.5337 121.7773 112.7373 110.9013 110.9138 108.7004 106.7703 106.54 119.5771 119.653 120.7698 122.9932 111.5669 125.4094 119.5258 118.3363 122.1379 118.9849 120.9224 120.0927 109.9431 100.3825 108.3364 113.5864 112.8184 110.9597 111.2403 111.2568 112.0518 107.0661 107.5154 107.4663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 19 19 16 16 16 10 10 11 11 9 9 11 11 9 9 9 10 10 10 12 12 9 9 12 12 13 13 10 10 13 13 10 10 12 12 6 6 6 7 7 7 6 6 21 21 22 22 7 7 8 8 8 8 23 23 1 1 12 12 2 2 13 13 3 3 3 28 28 28 29 29 29 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 16 16 19 19 19 9 9 9 9 10 10 10 10 11 11 11 11 11 11 9 9 12 12 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 5 11 20 28 29 7 14 7 14 4 8 4 8 16 21 22 16 21 22 6 14 8 15 4 6 4 6 7 15 7 15 17 23 17 23 24 25 26 24 25 26 3 5 3 5 3 5 1 18 1 18 2 18 2 18 17 27 17 27 15 27 15 27 30 31 32 30 31 32 30 31 32 -3.0985 178.8129 77.7058 -162.3456 -45.9964 -2.0942 178.3317 -178.8195 1.6064 -179.5691 1.4415 -2.6902 178.3204 79.1132 -161.1235 -44.8883 -97.757 22.0063 138.2415 1.5824 -178.8433 -0.5543 179.3916 -179.3422 -0.4548 0.8681 179.7556 0.0074 -179.939 179.7946 -0.1518 179.9181 -0.1238 0.1302 -179.9117 60.2118 -61.9399 179.8853 -119.3753 118.473 0.2982 -25.7013 156.2657 -146.374 35.593 99.3888 -78.6442 0.1049 -179.8614 -179.9476 0.0862 179.9324 -0.0422 -0.0247 -179.9993 -179.9667 0.0247 -0.0005 179.9909 -179.997 0.0115 -0.0222 179.9864 173.1902 -67.5314 52.8037 61.6216 -179.1 -58.7648 -65.7627 53.5157 173.8509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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 32 32 32 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= 11628 NPrTT= 58424 LenC2= 9880 LenP2D= 31328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.08D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00292 0.00578 0.00708 0.00793 0.01095 0.01158 0.01510 0.01671 0.01842 0.01928 0.01989 0.02018 0.02073 0.02116 0.02137 0.02181 0.02216 0.02294 0.04271 0.04560 0.04864 0.05248 0.05635 0.05650 0.05876 0.06438 0.07195 0.07383 0.10231 0.11654 0.13445 0.13785 0.15392 0.15572 0.15992 0.15999 0.16027 0.16044 0.16066 0.16217 0.18819 0.21683 0.22668 0.23533 0.24509 0.24640 0.24987 0.24996 0.24999 0.25002 0.25038 0.25156 0.25453 0.26635 0.28406 0.28755 0.29392 0.30832 0.31193 0.32097 0.32815 0.32896 0.33020 0.33169 0.33479 0.33535 0.33829 0.33955 0.34073 0.34169 0.34239 0.34337 0.34610 0.34948 0.36014 0.37081 0.39294 0.40202 0.40754 0.42809 0.44260 0.44651 0.45574 0.47129 0.50165 0.52018 0.60069 0.92672 1.02482 RFO step: Lambda=-9.49676444D-09. 1 2 0.00028004 0.00000008 0.00000008 0.00000004 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 R33 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 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.41591 3.43427 2.61687 2.83852 2.39282 2.36382 2.66293 2.71156 2.78423 2.50558 2.64090 2.78447 2.70869 2.67864 2.85077 2.89612 2.09140 2.08096 2.69923 2.64019 2.06583 2.08990 2.08788 2.07634 2.64820 2.67791 2.06495 2.89127 2.08052 2.08608 2.08929 2.08445 2.08591 2.03660 2.13251 2.12567 2.02371 2.07173 2.07923 2.07662 2.12732 2.14896 2.06668 2.06753 2.10704 2.17720 1.99893 2.01290 1.85731 1.94577 1.86731 1.88657 1.88886 2.13497 2.10353 2.04468 2.06452 2.07884 2.13982 1.95507 1.95109 1.87939 1.88057 1.89619 1.90038 2.08876 2.06889 2.12553 2.17941 1.95788 2.14541 2.08991 2.06259 2.13068 2.07364 2.10270 2.10685 1.93261 1.80051 1.88895 1.96001 1.94840 1.92684 1.90947 1.93826 1.93755 1.88434 1.88502 1.90765 -0.01320 3.09576 1.50842 -2.67438 -0.63245 -0.00664 -3.14140 -3.09125 0.05717 -3.14089 0.00613 -0.05316 3.09386 1.31266 -2.90309 -0.84717 -1.77530 0.29213 2.34806 0.00723 -3.14119 -0.00818 3.13337 3.14040 -0.00687 0.00515 3.14106 0.00823 -3.13332 -3.13990 0.00173 3.13465 -0.00624 -0.00041 -3.14131 1.07617 -1.03654 -3.12317 -2.05892 2.11156 0.02493 0.26688 -2.90661 -1.79498 1.31472 2.45754 -0.71594 -0.00138 3.14005 3.14017 -0.00158 3.14017 -0.00115 -0.00215 3.13972 3.14156 0.00018 0.00013 -3.14125 -3.14002 0.00136 0.00130 -3.14050 3.04433 -1.16055 0.96563 1.04188 3.12019 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0.00022 0.00023 0.00019 0.00016 0.00017 0.00005 0.00005 -0.00006 0.00003 0.00001 0.00004 -0.00001 0.00002 -0.00004 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00004 0.00004 -0.00006 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00007 -0.00005 -0.00003 -0.00003 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00008 -0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00006 0.00001 -0.00002 0.00003 0.00003 0.00000 -0.00004 0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00015 -0.00007 0.00036 0.00038 0.00038 0.00014 -0.00011 0.00005 -0.00020 -0.00014 -0.00014 -0.00005 -0.00005 0.00019 0.00016 0.00018 0.00010 0.00007 0.00009 -0.00009 0.00016 0.00006 0.00013 0.00010 0.00010 0.00008 0.00008 -0.00006 -0.00013 -0.00004 -0.00011 0.00006 0.00003 0.00004 0.00001 -0.00059 -0.00056 -0.00050 -0.00083 -0.00080 -0.00074 -0.00021 -0.00013 -0.00022 -0.00014 -0.00016 -0.00008 0.00004 0.00004 0.00011 0.00011 0.00005 0.00005 0.00008 0.00007 -0.00003 -0.00002 -0.00004 -0.00003 -0.00005 -0.00006 -0.00005 -0.00005 0.00044 0.00039 0.00040 0.00044 0.00039 0.00040 0.00039 0.00034 0.00035 3.41596 3.43431 2.61681 2.83855 2.39283 2.36386 2.66292 2.71158 2.78419 2.50559 2.64090 2.78448 2.70870 2.67863 2.85076 2.89611 2.09140 2.08096 2.69924 2.64021 2.06583 2.08989 2.08790 2.07634 2.64821 2.67791 2.06496 2.89127 2.08052 2.08608 2.08929 2.08446 2.08592 2.03656 2.13250 2.12567 2.02372 2.07172 2.07923 2.07662 2.12732 2.14897 2.06664 2.06755 2.10704 2.17720 1.99893 2.01291 1.85735 1.94581 1.86725 1.88655 1.88885 2.13497 2.10354 2.04468 2.06453 2.07886 2.13980 1.95513 1.95103 1.87936 1.88054 1.89625 1.90038 2.08878 2.06888 2.12553 2.17948 1.95785 2.14538 2.08992 2.06261 2.13066 2.07365 2.10269 2.10685 1.93256 1.80053 1.88893 1.96004 1.94842 1.92684 1.90944 1.93827 1.93758 1.88432 1.88505 1.90764 -0.01336 3.09569 1.50878 -2.67400 -0.63207 -0.00650 -3.14151 -3.09120 0.05697 -3.14103 0.00599 -0.05321 3.09381 1.31286 -2.90294 -0.84698 -1.77520 0.29220 2.34815 0.00714 -3.14104 -0.00812 3.13350 3.14050 -0.00677 0.00523 3.14114 0.00817 -3.13346 -3.13994 0.00162 3.13471 -0.00621 -0.00038 -3.14130 1.07558 -1.03710 -3.12367 -2.05975 2.11076 0.02419 0.26667 -2.90674 -1.79520 1.31458 2.45738 -0.71602 -0.00134 3.14009 3.14028 -0.00147 3.14021 -0.00110 -0.00207 3.13980 3.14153 0.00015 0.00010 -3.14128 -3.14007 0.00131 0.00125 -3.14056 3.04477 -1.16016 0.96603 1.04232 3.12058 -1.03641 -1.13256 0.94569 3.07189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000006 0.001271 0.000280 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.416284e-08 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 R33 1 2 3 3 4 5 6 6 6 7 7 8 8 8 9 11 11 11 12 13 13 14 14 14 15 17 18 19 19 19 20 20 20 15 17 16 19 10 16 9 10 11 9 12 10 12 13 14 16 21 22 15 17 23 24 25 26 18 18 27 20 28 29 30 31 32 1.8076 1.8173 1.3848 1.5021 1.2662 1.2509 1.4092 1.4349 1.4733 1.3259 1.3975 1.4735 1.4334 1.4175 1.5086 1.5326 1.1067 1.1012 1.4284 1.3971 1.0932 1.1059 1.1049 1.0988 1.4014 1.4171 1.0927 1.53 1.101 1.1039 1.1056 1.103 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 A52 A53 A54 A55 A56 16 9 9 10 9 10 10 12 6 6 7 4 4 6 6 6 6 16 16 21 7 7 8 8 8 17 9 9 9 24 24 25 1 1 12 3 3 5 2 2 13 15 15 17 3 3 3 20 20 28 19 19 19 30 30 31 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 10 11 11 12 12 13 13 7 14 14 6 8 8 16 21 22 21 22 22 8 15 15 17 23 23 24 25 26 25 26 26 12 18 18 5 11 11 13 18 18 17 27 27 20 28 29 28 29 29 30 31 32 31 32 32 116.6887 122.1838 121.7918 115.95 118.7011 119.1309 118.9817 121.8863 123.1265 118.4118 118.4606 120.7247 124.7441 114.5304 115.3307 106.4161 111.4842 106.9891 108.0928 108.2239 122.3247 120.5236 117.1518 118.2881 119.109 122.6029 112.0172 111.789 107.681 107.7489 108.6439 108.8839 119.6773 118.5387 121.784 124.8708 112.1785 122.9231 119.7432 118.1778 122.079 118.8107 120.4759 120.7134 110.7306 103.1619 108.2288 112.3001 111.6349 110.3997 109.4048 111.054 111.0134 107.965 108.0037 109.3005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 19 19 16 16 16 10 10 11 11 9 9 11 11 9 9 9 10 10 10 12 12 9 9 12 12 13 13 10 10 13 13 10 10 12 12 6 6 6 7 7 7 6 6 21 21 22 22 7 7 8 8 8 8 23 23 1 1 12 12 2 2 13 13 3 3 3 28 28 28 29 29 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 16 16 19 19 19 9 9 9 9 10 10 10 10 11 11 11 11 11 11 9 9 12 12 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 5 11 20 28 29 7 14 7 14 4 8 4 8 16 21 22 16 21 22 6 14 8 15 4 6 4 6 7 15 7 15 17 23 17 23 24 25 26 24 25 26 3 5 3 5 3 5 1 18 1 18 2 18 2 18 17 27 17 27 15 27 15 27 30 31 32 30 31 32 30 31 -0.7565 177.3738 86.4259 -153.2309 -36.2367 -0.3805 -179.9892 -177.1156 3.2756 -179.9597 0.3512 -3.0457 177.2651 75.21 -166.335 -48.539 -101.7172 16.7378 134.5339 0.4145 -179.977 -0.4687 179.5291 179.9315 -0.3937 0.2949 179.9697 0.4716 -179.5263 -179.9028 0.0993 179.6024 -0.3577 -0.0237 -179.9839 61.66 -59.3892 -178.9446 -117.9673 120.9835 1.4282 15.2909 -166.5366 -102.8447 75.3278 140.8069 -41.0206 -0.0793 179.9113 179.9186 -0.0908 179.9183 -0.0658 -0.1231 179.8929 179.9983 0.0102 0.0076 -179.9806 -179.91 0.0781 0.0743 -179.9377 174.4274 -66.4945 55.3265 59.6955 178.7736 -59.4054 -64.9131 54.1649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 303.0566999999998 AuxInfo=1/0/N:20,14,19,13,18,11,9,17,8,15,16,12,10,2,1,7,6,5,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:32ClClOO1O1NN2C3C3C3CC3C3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s6s7;s4s6s8;s6;s7s8;s8;s9;s1s12;s3s5s11;s2s13;s15s17;s3;s19;s11;s11;s13;s14;s14;s14;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.362555 0.000000 6.669265 8.259071 0.000000 6.346376 5.427699 4.079051 0.000000 8.556821 9.291586 2.264139 4.197094 0.000000 5.254189 6.427575 2.710095 2.288774 3.640125 0.000000 2.971261 5.916529 3.994141 4.092218 5.700285 2.401998 0.000000 4.015580 3.992543 4.562153 2.403725 5.695056 2.458486 2.457949 0.000000 4.287835 6.698342 2.987403 3.587654 4.505783 1.424403 1.321419 2.809877 0.000000 5.206650 5.174224 3.653478 1.213417 4.372585 1.448460 2.882634 1.470507 2.505830 0.000000 6.679974 7.664473 2.392257 2.702028 2.429055 1.476746 3.750061 3.806828 2.533799 2.491374 0.000000 2.711906 4.516260 4.675577 3.640312 6.218026 2.782041 1.400558 1.413996 2.360687 2.496210 4.258356 0.000000 4.528522 2.686840 5.736133 2.905750 6.701068 3.762382 3.744695 1.411515 4.220620 2.489728 4.978333 2.455086 0.000000 5.097207 8.160659 2.989767 4.799429 4.495416 2.510905 2.422959 4.298946 1.489158 3.855344 2.923351 3.723850 5.709537 0.000000 1.709079 3.977584 5.938981 4.840754 7.595312 4.206654 2.441278 2.442834 3.651838 3.793207 5.682912 1.424696 2.819445 4.862083 0.000000 7.362979 8.413514 1.368739 3.528120 1.206180 2.527526 4.496752 4.665933 3.309571 3.425235 1.522353 5.066612 5.784571 3.401310 6.445178 0.000000 3.986283 1.718920 6.757867 4.285688 7.950931 4.863286 4.197875 2.405678 5.006924 3.750514 6.193836 2.797461 1.384932 6.456551 2.409055 6.977012 0.000000 2.679470 2.692637 6.866437 5.105345 8.364056 5.065409 3.711172 2.813732 4.802003 4.284238 6.512170 2.442376 2.447489 6.122273 1.384591 7.282336 1.411511 0.000000 7.605984 9.192751 1.468539 5.261355 2.731114 4.148884 5.190420 5.756888 4.329346 4.943108 3.769671 5.839447 6.818517 4.167991 6.980272 2.432869 7.772512 7.864027 0.000000 8.525626 10.577411 2.441189 6.421869 3.130763 5.061306 6.054495 6.970113 5.085102 6.089933 4.437421 6.926977 8.133005 4.480499 8.085296 3.107023 9.090912 9.089857 1.512480 0.000000 7.334251 7.568284 3.261521 2.243261 2.630665 2.128345 4.516512 3.992570 3.430718 2.541220 1.131573 4.751824 4.936948 3.997313 6.152210 2.146006 6.254686 6.793059 4.511766 5.235347 0.000000 6.993553 8.446124 2.977997 3.630242 2.887925 2.145595 4.046132 4.537728 2.765992 3.340730 1.115669 4.782786 5.774025 2.687922 6.179832 2.159037 6.926030 7.121135 4.303748 4.632706 1.795605 0.000000 5.624203 2.865167 6.015676 2.620267 6.642449 4.124341 4.626720 2.172022 4.877043 2.695518 5.106299 3.442496 1.095700 6.347591 3.915124 5.875427 2.171832 3.447049 7.058449 8.403606 4.832040 5.970956 0.000000 5.821184 8.729983 3.579214 5.042886 4.583560 2.847576 3.167696 4.837931 2.165322 4.230565 2.915946 4.392446 6.231237 1.098441 5.559584 3.619160 7.049361 6.784783 4.798242 4.914896 3.884115 2.280542 6.790245 0.000000 5.797587 8.680174 2.212966 5.013443 3.850010 2.835771 3.149641 4.799602 2.149612 4.197434 2.897364 4.359964 6.186410 1.107476 5.525373 2.846961 7.003428 6.743534 3.197721 3.386172 4.028618 2.775746 6.744044 1.792523 0.000000 4.665465 8.443800 3.822826 5.701833 5.517234 3.439831 2.527724 4.806702 2.149823 4.654291 4.020927 3.927812 6.182185 1.107548 4.810175 4.432609 6.725096 6.160257 4.814332 5.033835 5.083448 3.762930 6.949486 1.770674 1.775259 0.000000 2.845407 2.833165 7.859064 6.179262 9.427642 6.133331 4.600378 3.907716 5.774193 5.378197 7.589320 3.440493 3.429985 7.022490 2.161306 8.338725 2.176753 1.094148 8.797373 10.015277 7.885448 8.172544 4.341184 7.699523 7.658386 6.942813 0.000000 7.021312 8.849385 1.991339 5.554851 3.744233 4.379772 4.927527 5.620516 4.317580 5.075612 4.360019 5.536418 6.640380 4.244861 6.519068 3.238715 7.435948 7.401331 1.106059 2.202206 5.169023 4.940948 6.994543 5.067654 3.341143 4.692174 8.258191 0.000000 8.266455 9.224148 2.097138 5.178645 2.554924 4.545030 5.862790 6.002212 5.005533 5.098846 4.049027 6.314190 6.909463 5.048201 7.464777 2.616628 7.933398 8.200326 1.104791 2.191850 4.546383 4.729633 6.988331 5.620713 4.150451 5.784300 9.150650 1.821579 0.000000 9.251223 11.313311 3.401755 7.343583 4.006175 6.080560 6.949227 7.854430 6.068353 7.036031 5.499353 7.789657 8.962061 5.464856 8.874170 4.116017 9.871832 9.851426 2.167075 1.097919 6.255648 5.727024 9.224740 5.945176 4.360697 5.911935 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S 0.74382 1.22404 0.97460 1.00919 1.09444 0.91393 1.80278 1.78954 1.79649 0.22669 0.22791 0.22770 0.93127 0.76077 0.84536 0.90316 0.65929 0.82204 0.74382 1.22404 0.97443 1.00974 1.08930 0.92386 1.79307 1.79415 1.80174 0.22754 0.22760 0.22738 0.80669 0.81877 0.91098 0.72443 0.75636 0.93484 1.13233 0.85934 0.94646 0.88161 1.22650 1.22972 0.99038 0.41888 0.45079 0.13532 1.13242 0.85925 0.96890 0.84335 1.27218 1.10136 1.04483 0.40102 0.27897 0.31651 1.13245 0.85920 0.97447 0.83605 1.07234 1.03224 1.30625 0.24093 0.31543 0.42552 1.15928 0.83092 0.82733 0.73982 0.95692 1.01511 1.08736 0.13463 0.14830 0.33124 1.15968 0.83033 0.88270 0.72997 0.92800 1.06052 0.96638 -0.09065 0.25657 0.29485 1.17426 0.81380 0.75132 0.45010 0.90096 0.89965 0.84274 -0.01515 -0.13197 0.10492 1.17449 0.81416 0.78582 0.27399 0.91344 0.82858 0.77700 0.00446 0.05050 0.15730 1.17444 0.81384 0.78949 0.19643 0.90611 0.82366 0.79890 0.09385 0.09192 0.13677 1.17424 0.81417 0.72681 0.71853 0.76805 0.97234 0.92364 0.04614 0.19635 0.17201 1.17431 0.81383 0.75987 0.35583 0.89548 0.87010 0.83716 -0.13883 0.11880 0.14294 1.17432 0.81396 0.74835 0.55494 0.89946 0.91367 0.82371 0.01307 0.19284 0.19391 1.17413 0.81426 0.72335 0.72520 0.92114 0.90866 0.93033 0.19912 0.19772 0.21034 1.17434 0.81379 0.74468 0.69793 0.94534 0.83528 0.82720 0.07933 0.03167 0.16776 1.17455 0.81398 0.80872 0.19451 0.85883 0.77833 0.84201 0.06866 0.13958 0.03058 1.17434 0.81396 0.74984 0.64033 0.88456 0.85687 0.86483 -0.02506 0.03179 0.17962 1.17434 0.81399 0.75151 0.51109 0.94588 0.86852 0.81773 0.16615 0.00879 0.14801 1.17443 0.81420 0.75390 0.59528 0.88879 0.93471 0.76091 0.10187 0.13680 0.09678 1.17419 0.81439 0.72719 0.67248 0.89117 0.90701 0.93970 0.15088 0.17463 0.22954 0.48567 0.21111 0.50227 0.24044 0.50495 0.20390 0.50956 0.26410 0.50080 0.22568 0.50241 0.21926 0.50749 0.21308 0.51404 0.25935 0.51087 0.25172 0.50930 0.25932 0.50792 0.23118 0.51151 0.26503 -2.2996 -2.1458 2.0194 3.7378 -128.3171 -135.2402 -125.7564 9.3983 -7.9990 8.2837 1.4541 -5.4689 4.0148 9.3983 -7.9990 8.2837 -170.1609 -39.8149 16.6479 -82.0174 -44.4952 44.0907 -98.3769 -14.1937 6.8616 -10.3489 -7715.3016 -1731.3138 -1184.6929 -156.4410 321.5557 -183.8427 334.0986 376.6728 354.2409 -1631.6338 -1392.4246 -498.0650 162.5410 122.9000 -77.2870 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 0 303.0566999999998 AuxInfo=1/0/N:20,14,19,13,18,11,9,17,8,15,16,12,10,2,1,7,6,5,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:32ClClOO1O1NN2C3C3C3CC3C3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s6s7;s4s6s8;s6;s7s8;s8;s9;s1s12;s3s5s11;s2s13;s15s17;s3;s19;s11;s11;s13;s14;s14;s14;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.531730 0.000000 6.826241 7.946277 0.000000 6.485807 5.486024 3.700075 0.000000 8.585245 9.734071 2.337312 4.640829 0.000000 5.339915 6.520273 2.708535 2.349217 3.698243 0.000000 3.055217 6.051145 4.154973 4.164472 5.617525 2.405382 0.000000 4.118818 4.100078 4.310916 2.429217 5.908218 2.446562 2.479883 0.000000 4.377464 6.804449 3.237094 3.636760 4.370848 1.409162 1.325897 2.801136 0.000000 5.309850 5.275962 3.367784 1.266226 4.622826 1.434897 2.899906 1.473476 2.489709 0.000000 6.761011 7.740816 2.422533 2.737513 2.448942 1.473350 3.747890 3.787235 2.518752 2.465745 0.000000 2.804366 4.653867 4.604733 3.691143 6.278997 2.767517 1.397503 1.433377 2.343232 2.506396 4.239832 0.000000 4.642168 2.788187 5.366324 2.888827 7.009912 3.751597 3.777207 1.417474 4.218316 2.490855 4.954335 2.492049 0.000000 5.196512 8.290724 3.543347 4.855533 4.118394 2.506878 2.437244 4.309608 1.508561 3.849316 2.905048 3.726834 5.726861 0.000000 1.807621 4.088289 5.859503 4.868036 7.662531 4.195771 2.453758 2.442022 3.652997 3.794423 5.667896 1.428372 2.834775 4.890412 0.000000 7.418330 8.533684 1.384788 3.628425 1.250878 2.540007 4.474230 4.680766 3.278945 3.451099 1.532561 5.052563 5.807567 3.338274 6.431436 0.000000 4.086198 1.817336 6.438722 4.282840 8.232009 4.862175 4.234203 2.416243 5.015953 3.761682 6.182297 2.836771 1.397127 6.489689 2.426112 7.001058 0.000000 2.766180 2.782633 6.672646 5.121014 8.540743 5.065693 3.742896 2.821876 4.815462 4.295320 6.505539 2.472390 2.462329 6.163364 1.401367 7.291864 1.417091 0.000000 7.820683 8.962371 1.502080 5.002540 2.792552 4.203719 5.391172 5.616486 4.581449 4.782377 3.818272 5.850497 6.558347 4.663437 6.981429 2.458124 7.549646 7.757677 0.000000 7.901772 9.903530 2.494819 6.186049 3.367356 4.890263 5.615570 6.434265 4.860309 5.737532 4.567339 6.345184 7.514348 4.530363 7.397691 3.234689 8.379208 8.348229 1.529996 0.000000 7.375100 7.570816 3.004368 2.188688 2.844302 2.077797 4.477760 3.910446 3.380247 2.448629 1.106723 4.685946 4.843496 3.964086 6.083800 2.136529 6.176785 6.725383 4.316631 5.307430 0.000000 7.099199 8.509315 3.250793 3.623691 2.657958 2.138182 4.066015 4.509333 2.778269 3.292697 1.101198 4.772190 5.734009 2.705464 6.180502 2.146999 6.907079 7.121268 4.536007 5.030043 1.788780 0.000000 5.735231 2.961549 5.540248 2.565184 7.026306 4.099838 4.648332 2.170699 4.858853 2.684076 5.064465 3.470336 1.093188 6.344270 3.927721 5.896650 2.189271 3.464415 6.693491 7.816455 4.719317 5.900508 0.000000 5.905097 8.830469 4.166939 5.086572 4.180460 2.847437 3.171593 4.828867 2.179385 4.211369 2.922791 4.378751 6.223422 1.105930 5.567944 3.594808 7.056414 6.802047 5.331775 5.245878 3.894799 2.322427 6.760846 0.000000 5.926542 8.834196 2.901462 5.065130 3.375077 2.827983 3.185553 4.827557 2.175735 4.196004 2.844664 4.387308 6.221929 1.104859 5.581318 2.743258 7.060824 6.812621 3.801601 3.516143 3.950515 2.746404 6.754330 1.785713 0.000000 4.705207 8.527499 4.363034 5.721127 5.104282 3.397142 2.477135 4.767908 2.118926 4.607231 3.984932 3.873724 6.153701 1.098751 4.788648 4.347468 6.710264 6.153069 5.340969 4.983413 5.030470 3.782277 6.904304 1.790882 1.792699 0.000000 2.892282 2.909781 7.672521 6.193220 9.590578 6.130043 4.622568 3.914580 5.783168 5.388008 7.579832 3.461338 3.448384 7.059780 2.170520 8.341346 2.187226 1.092724 8.693183 9.218042 7.817054 8.172207 4.366853 7.713181 7.726308 6.932950 0.000000 7.674149 8.455271 2.054626 5.048838 3.776750 4.559982 5.541160 5.498677 4.945878 4.857262 4.438233 5.784541 6.265502 5.273843 6.777381 3.269241 7.164207 7.412377 1.100965 2.198041 4.830945 5.293283 6.381954 6.051183 4.526588 5.870606 8.294707 0.000000 8.811649 9.608809 2.124202 5.263592 2.477151 4.738068 6.251578 6.289425 5.318061 5.277418 4.043314 6.682569 7.173888 5.348824 7.878180 2.575891 8.266582 8.601537 1.103906 2.192011 4.350742 4.707638 7.165178 5.853660 4.461519 6.129781 9.571484 1.810526 0.000000 8.731896 10.650032 3.446328 7.098699 4.186873 5.954077 6.621901 7.375179 5.935645 6.717862 5.609825 7.298259 8.376447 5.602811 8.275240 4.211796 9.199467 9.173358 2.165009 1.105604 6.280624 6.086221 8.646220 6.320417 4.580106 5.986364 9.999897 2.532329 2.557910 0.000000 8.290865 10.521351 2.814470 6.435372 2.908061 4.951019 5.810942 6.817055 4.894795 5.990783 4.403678 6.699232 7.997691 4.276697 7.839054 3.073470 8.927070 8.878588 2.184071 1.103043 5.201458 4.639325 8.297263 4.810728 3.182034 4.774828 9.782216 3.112624 2.513942 1.786437 0.000000 7.013166 9.453302 2.725365 6.224542 4.035967 4.719054 4.968007 6.048147 4.412080 5.576778 4.711884 5.746828 7.157817 4.094703 6.680248 3.628050 7.881881 7.690425 2.184145 1.103817 5.563228 5.167508 7.601301 4.963998 3.182189 4.347532 8.497605 2.554073 3.109052 1.787502 1.799994 0.000000 0.4353514 0.1553571 0.1331589 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= 226 226 226 227 227 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 58424 LenC2= 9903 LenP2D= 31337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.58D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 227 227 227 227 227 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1756.23143346040 -1756.01098516692 0.220448293471 -1756.46388343079 -0.452898263866 -1756.51230096792 -0.048417537129 -1756.65450267221 -0.142201704287 -1756.66091654880 -0.006413876592 -1756.66226259685 -0.001346048051 -1756.66259889466 -0.000336297811 -1756.66262055099 -0.000021656333 -1756.66276711924 -0.000146568248 -1756.66276590420 0.000001215046 -1756.66276783204 -0.000001927841 -1756.66276792542 -0.000000093386 -1756.66276800068 -0.000000075256 -1756.66276800565 -0.000000004969 -1756.66276800579 -0.000000000146 -1756.66276800579 0.000000000001 -1756.66276800587 -0.000000000077 -1756.66276801 18 1.751188775915e+03 -7.700697267452e+03 2.412087239189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.04734873e-01 -8.44241523e-01 7.94495287e-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 30 31 32 17 17 8 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 0.012002286 -0.038147559 0.024988672 0.033991438 0.031224473 -0.009993939 0.018020361 -0.005342998 0.001564014 -0.016661887 0.062511425 -0.039580801 -0.056961828 0.034255036 -0.017769011 0.002704919 -0.013617831 0.008335282 0.004647038 -0.002575105 0.004153023 0.000936734 0.005568441 -0.002489574 0.006096107 0.010978696 -0.007557010 0.007824539 -0.055239400 0.031957728 0.002195942 0.003222502 -0.021172939 -0.011594593 -0.010134982 0.002711261 -0.011042292 0.005303125 -0.005676868 -0.007951712 -0.012722813 0.011563181 -0.014869438 0.022328423 -0.016547774 0.042051672 -0.024983867 0.004694771 -0.016805100 -0.020510109 0.007858383 0.007879282 0.005398416 -0.001247028 0.007263681 0.003837568 0.007842958 -0.012189450 -0.002268829 0.000468125 0.002823244 -0.009380341 0.014031753 0.003461330 0.004708915 0.004337137 -0.000099496 -0.001186280 0.000608600 -0.003096664 -0.000643134 -0.004722920 0.001376754 -0.000494617 -0.004524876 0.003708672 0.005771679 -0.004222098 -0.000698097 -0.000376703 0.000057451 -0.006538473 0.003475457 0.003045622 -0.001345396 -0.000251900 0.002218577 -0.000727551 0.002143371 0.004647379 -0.000101938 0.001603350 -0.001157381 0.003699915 -0.004454406 0.001578300 0.062511425 0.016581018 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1756.68566606604 -1756.68568962727 -0.000023561231 -1756.68568946682 0.000000160455 -1756.68568972389 -0.000000257075 -1756.68568979183 -0.000000067937 -1756.68568979552 -0.000000003693 -1756.68568979583 -0.000000000305 -1756.68568979584 -0.000000000011 -1756.68568979578 0.000000000061 -1756.68568980 9 1.750262360265e+03 -7.665153141416e+03 2.394766800398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.718124 -100.714401 -18.827428 -18.781439 -18.763004 -14.086613 -14.018078 -10.052810 -10.031557 -10.014117 -9.990157 -9.989420 -9.979389 -9.975124 -9.973208 -9.953433 -9.948787 -9.940318 -9.922430 -9.909032 -9.197089 -9.193244 -7.023023 -7.019395 -7.009082 -7.008617 -7.005401 -7.004363 -1.030029 -0.983619 -0.952629 -0.928923 -0.867530 -0.832647 -0.801925 -0.773057 -0.731944 -0.726095 -0.709162 -0.693264 -0.669058 -0.624387 -0.607202 -0.594018 -0.562046 -0.529391 -0.528066 -0.507371 -0.478770 -0.472507 -0.452676 -0.450792 -0.436915 -0.432855 -0.417014 -0.412028 -0.406221 -0.405303 -0.401183 -0.395775 -0.382806 -0.375648 -0.371258 -0.367457 -0.361545 -0.356135 -0.349470 -0.342228 -0.340139 -0.316710 -0.312379 -0.298895 -0.284887 -0.277190 -0.276469 -0.267923 -0.248441 -0.245726 -0.238005 -0.235644 -0.218054 -0.100946 -0.090716 -0.066476 -0.042952 -0.033441 -0.004713 -0.003552 0.027065 0.054614 0.073267 0.083944 0.088758 0.098229 0.099841 0.105668 0.118735 0.122220 0.127311 0.132623 0.137886 0.141714 0.153597 0.157915 0.164003 0.170485 0.173567 0.181545 0.187683 0.197012 0.198261 0.220124 0.225804 0.228202 0.233065 0.240013 0.245787 0.251075 0.261037 0.265445 0.270049 0.273303 0.285704 0.292246 0.298652 0.306555 0.312795 0.323052 0.324724 0.330315 0.334262 0.341697 0.355302 0.358404 0.362174 0.364532 0.372002 0.383347 0.387731 0.393152 0.406361 0.416959 0.427843 0.438154 0.446232 0.451026 0.461050 0.473065 0.481018 0.497711 0.504317 0.514867 0.518655 0.529605 0.554278 0.575028 0.581143 0.596555 0.599097 0.624321 0.633097 0.658149 0.663000 0.675300 0.687079 0.699317 0.715287 0.722328 0.743983 0.760873 0.766319 0.774080 0.776635 0.801314 0.818334 0.830242 0.844688 0.853842 0.865770 0.876813 0.888027 0.904405 0.921774 0.933371 0.957297 0.966782 0.989445 0.998654 1.016476 1.029969 1.052043 1.062067 1.068946 1.076953 1.100987 1.104777 1.116611 1.122565 1.135083 1.164247 1.198148 1.219198 1.247299 1.252299 1.297004 1.324590 1.376355 1.434241 1.516239 1.655093 1.680665 1.735895 5.858641 5.870963 5.890149 5.894868 5.903630 5.913870 8.794665 8.861325 22.256631 22.378833 22.422118 22.469787 22.478768 22.526066 22.569134 22.596371 22.601536 22.621285 22.655314 22.678708 22.756998 31.476623 31.534004 41.489433 41.516798 41.552052 217.693931 217.773018 137.016868 137.016860 29.115688 29.116974 29.117266 22.044751 22.044759 15.957130 15.955490 15.957327 15.956078 15.954900 15.953488 15.955453 15.959693 15.951959 15.953774 15.953247 15.954487 15.956794 21.398173 21.398393 20.478928 20.478793 20.497668 20.497841 20.497606 20.498607 2.478085 2.311581 2.815073 2.123410 1.960597 1.968896 2.553637 2.259646 1.750131 1.851685 1.833829 1.677596 1.945086 1.703075 1.656996 1.687220 1.870481 1.605473 1.594421 1.613517 1.587747 1.285560 1.643862 1.441292 1.545927 1.221263 1.921062 1.889314 1.412197 1.616912 1.287619 1.176154 1.813204 1.471270 1.432975 1.464597 1.826227 1.709918 1.507180 1.431094 1.483716 1.796421 1.830880 1.765322 2.398923 2.329047 2.395196 2.117580 2.151550 1.956775 2.363244 2.082527 1.875192 1.747091 1.726387 2.295277 2.755011 1.922479 2.785312 1.970496 2.097332 1.335369 1.640746 1.483116 1.371321 1.448395 2.060372 1.630093 1.241268 1.470988 1.504466 1.424819 1.409899 1.424261 1.390492 1.183809 1.326503 1.488215 1.488005 1.279867 1.492726 1.832695 1.665337 1.525506 2.161223 1.672553 1.454116 1.533520 1.503502 1.705363 1.488744 1.567981 1.663682 1.618347 1.912776 1.586727 1.689623 1.636233 1.581561 1.814726 2.110653 1.721623 1.550889 1.726452 1.770417 2.409231 2.001187 1.584393 1.941200 2.189839 2.221376 1.934898 2.490636 1.832518 2.339573 2.177291 2.470282 2.030980 2.599351 2.188657 2.418833 2.513561 2.587589 2.364115 2.164193 1.906659 3.231159 2.467117 2.150215 2.380881 2.382870 3.281517 2.633420 2.662774 2.600104 3.046500 2.471482 2.800280 2.815703 2.745979 2.505939 2.607698 2.800685 2.749945 2.699684 2.665702 2.729145 2.601400 2.703979 2.797266 2.892213 2.852012 2.787821 2.753985 2.947760 2.779242 2.871639 2.927455 3.022200 2.770075 2.866846 2.884105 2.875387 2.608847 2.591953 2.864118 2.733449 3.134933 3.183522 2.922463 2.881180 3.028292 3.230303 2.866195 2.935547 2.795362 3.239242 3.177135 3.103138 4.117452 3.745370 5.115672 5.166610 5.290376 16.518468 16.516666 16.539758 16.554731 16.573818 16.519110 34.853860 34.898617 57.408458 57.403638 57.406974 57.406047 57.409212 57.404802 57.391188 57.385217 57.400903 57.388148 57.397053 57.397533 57.383666 80.073602 80.068602 105.848517 105.842947 105.842071 561.918994 562.003387 1.750262360265D+03 PT5398.500S 2017-11-29T00:16:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl O 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 0.046988 0.011280 -0.271332 -0.218784 -0.194899 -0.230915 -0.018336 0.209360 0.220249 0.174583 -0.512273 0.170504 -0.328225 -0.804253 -0.317308 0.290260 -0.171072 -0.206019 -0.257667 -0.681164 0.303216 0.257286 0.291148 0.226340 0.273520 0.278329 0.279428 0.226607 0.237409 0.231379 0.260906 0.223452 0.00000 -14.08661 -14.01808 -10.05281 -10.03156 -10.01412 -9.99016 -9.98942 -9.97939 -9.97512 -9.97321 -9.95343 -9.94879 -9.94032 -9.92243 -9.90903 -9.19709 -9.19324 -7.02302 -7.01940 -7.00908 -7.00862 -7.00540 -7.00436 -1.03003 -0.98362 -0.95263 -0.92892 -0.86753 -0.83265 -0.80193 -0.77306 -0.73194 -0.72609 -0.70916 -0.69326 -0.66906 -0.62439 -0.60720 -0.59402 -0.56205 -0.52939 -0.52807 -0.50737 -0.47877 -0.47251 -0.45268 -0.45079 -0.43692 -0.43285 -0.41701 -0.41203 -0.40622 -0.40530 -0.40118 -0.39577 -0.38281 -0.37565 -0.37126 -0.36746 -0.36155 -0.35614 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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 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S 0.74384 1.22400 0.97490 1.00961 1.09457 0.92199 1.80235 1.78771 1.79721 0.22710 0.22850 0.22803 0.92131 0.73173 0.84974 0.92419 0.67461 0.86529 0.74384 1.22401 0.97475 1.01008 1.09096 0.92765 1.79219 1.79278 1.80242 0.22806 0.22808 0.22764 0.78970 0.79649 0.91581 0.75399 0.76871 0.96610 1.13241 0.85927 0.95228 0.89442 1.19192 1.21047 1.01085 0.39019 0.42848 0.18620 1.13252 0.85917 0.97259 0.86693 1.26959 1.06848 1.03830 0.42407 0.28281 0.34326 1.13254 0.85914 0.97731 0.85761 1.05487 1.05303 1.26588 0.21354 0.38426 0.43356 1.15925 0.83093 0.82782 0.73008 0.96979 1.00688 1.09380 0.14098 0.11376 0.33809 1.15972 0.83029 0.88657 0.73760 0.92243 1.07472 0.94746 -0.08068 0.24920 0.28188 1.17429 0.81381 0.75070 0.46685 0.89679 0.89831 0.83332 -0.00932 -0.15299 0.13406 1.17448 0.81418 0.78415 0.27817 0.91106 0.83421 0.77613 0.02145 0.05214 0.16703 1.17449 0.81388 0.78784 0.22089 0.89251 0.82038 0.78787 0.09324 0.07682 0.14267 1.17423 0.81414 0.73118 0.70046 0.76746 0.99065 0.91686 0.03958 0.19549 0.15301 1.17432 0.81385 0.76063 0.36515 0.89201 0.87174 0.83091 -0.13374 0.11091 0.14078 1.17434 0.81397 0.75116 0.56056 0.88919 0.92580 0.81075 0.01525 0.18897 0.18593 1.17416 0.81427 0.72495 0.72575 0.91404 0.90073 0.93442 0.18060 0.19208 0.21116 1.17447 0.81380 0.73996 0.75204 0.92680 0.80106 0.81196 0.05045 0.02676 0.17842 1.17464 0.81400 0.80866 0.23194 0.87743 0.73634 0.82226 0.04831 0.16637 0.04963 1.17447 0.81396 0.74549 0.68367 0.85404 0.83176 0.85526 -0.02477 0.00991 0.18039 1.17437 0.81401 0.75399 0.52267 0.94250 0.86772 0.81043 0.16850 -0.00753 0.16627 1.17446 0.81419 0.75252 0.60980 0.88673 0.90867 0.77449 0.14431 0.11730 0.07356 1.17422 0.81441 0.72735 0.67828 0.92882 0.88490 0.90699 0.21250 0.15600 0.18251 0.49376 0.20363 0.50717 0.22647 0.50395 0.19751 0.50556 0.25915 0.50660 0.24084 0.50467 0.21431 0.50642 0.20845 0.51506 0.25201 0.51004 0.24978 0.50622 0.26724 0.50841 0.24558 0.50800 0.26117 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 32 Cl Cl O 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 -0.006684 -0.033258 -0.256492 -0.257728 -0.231756 -0.211365 -0.009194 0.194165 0.187009 0.189410 -0.483050 0.173445 -0.315925 -0.772144 -0.275734 0.270415 -0.124194 -0.212929 -0.256026 -0.665989 0.302607 0.266367 0.298545 0.235294 0.252562 0.281020 0.285131 0.232936 0.240177 0.226540 0.246016 0.230828 0.00000 -8.34701800e-01 -5.57778679e-01 6.97626294e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1216 -1.4177 1.7732 3.1073 -135.2058 -134.0042 -125.2682 3.3640 -8.0436 8.8361 -3.7131 -2.5115 6.2245 3.3640 -8.0436 8.8361 -121.9961 -24.1556 -3.4664 -92.7817 -12.1204 43.1353 -92.5193 -7.4541 -0.7625 -10.7778 -7713.8643 -1931.0012 -1166.0239 -304.9424 87.6808 -194.1009 256.1333 164.6281 276.1787 -1567.4260 -1336.4891 -524.7911 127.7906 53.0120 -86.6681 0 -1756.6856898 5.498E-9 1.112E-5 -2.7605632,-1.8672339,4.6277971,2.5010455,-5.9802342,6.5693968 C01 [X(C13H12Cl2N2O3)] -0.8347018 -0.5577787 0.6976263 @ 0.000006788 -0.000001759 0.000012375 0.000004336 0.000011623 -0.000009430 0.000010628 -0.000026279 -0.000030624 -0.000008852 0.000001744 -0.000013074 -0.000045496 -0.000015879 -0.000016753 -0.000022243 -0.000006542 0.000010984 0.000003682 0.000005552 0.000015171 0.000005268 -0.000001458 0.000000812 0.000010172 -0.000009390 -0.000003952 0.000008080 -0.000006895 -0.000004604 0.000014554 -0.000013003 0.000007907 -0.000003622 0.000006199 0.000001479 -0.000017184 -0.000005349 -0.000004868 0.000001273 -0.000001869 0.000004530 0.000001080 0.000001997 0.000000321 0.000037810 0.000022312 0.000027767 0.000009580 0.000000536 -0.000001715 -0.000009269 0.000010839 -0.000006082 -0.000008893 0.000016095 0.000006695 0.000010711 0.000005344 -0.000001633 -0.000004923 -0.000009279 -0.000000937 -0.000002228 -0.000007658 0.000005541 -0.000000771 -0.000001745 -0.000009716 -0.000003353 -0.000001485 0.000009895 -0.000000686 -0.000000847 0.000007994 0.000007656 0.000003694 0.000009005 0.000003313 0.000006624 0.000000704 -0.000002042 0.000004879 -0.000010659 -0.000001140 0.000002051 -0.000006234 -0.000004859 0.000010055 -0.000005101 -0.000001282 -0.000004197 0.000000002 0.000001912 0.000004090 0.000004199 303.0566999999998 AuxInfo=1/0/N:20,14,19,13,18,11,9,17,8,15,16,12,10,2,1,7,6,5,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:32ClClOO1O1NN2C3C3C3CC3C3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s6s7;s4s6s8;s6;s7s8;s8;s9;s1s12;s3s5s11;s2s13;s15s17;s3;s19;s11;s11;s13;s14;s14;s14;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000218592 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H12Cl2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.0566999999998 0 1 AuxInfo=1/0/N:20,14,19,13,18,11,9,17,8,15,16,12,10,2,1,7,6,5,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:32ClClOO1O1NN2C3C3C3CC3C3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s6s7;s4s6s8;s6;s7s8;s8;s9;s1s12;s3s5s11;s2s13;s15s17;s3;s19;s11;s11;s13;s14;s14;s14;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2711.inp" -scrdir="/scratch/" chk=000218592-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000218592 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 35 35 16 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 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 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| 0.000151 0.000041 0.067205 0.016285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.656177e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1763.4382997409 240 552 240 81 81 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 32 32 32 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 0 303.0566999999998 AuxInfo=1/0/N:20,14,19,13,18,11,9,17,8,15,16,12,10,2,1,7,6,5,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:32ClClOO1O1NN2C3C3C3CC3C3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s6s7;s4s6s8;s6;s7s8;s8;s9;s1s12;s3s5s11;s2s13;s15s17;s3;s19;s11;s11;s13;s14;s14;s14;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.531729 0.000000 6.826241 7.946276 0.000000 6.485807 5.486024 3.700074 0.000000 8.585245 9.734071 2.337312 4.640829 0.000000 5.339916 6.520273 2.708535 2.349217 3.698243 0.000000 3.055217 6.051145 4.154972 4.164472 5.617525 2.405383 0.000000 4.118818 4.100078 4.310916 2.429217 5.908218 2.446562 2.479883 0.000000 4.377464 6.804449 3.237094 3.636760 4.370848 1.409163 1.325897 2.801136 0.000000 5.309850 5.275961 3.367784 1.266226 4.622827 1.434898 2.899906 1.473476 2.489710 0.000000 6.761011 7.740816 2.422534 2.737513 2.448942 1.473349 3.747890 3.787234 2.518753 2.465745 0.000000 2.804366 4.653867 4.604733 3.691143 6.278997 2.767517 1.397504 1.433377 2.343233 2.506396 4.239832 0.000000 4.642168 2.788187 5.366323 2.888827 7.009912 3.751597 3.777207 1.417474 4.218316 2.490855 4.954334 2.492050 0.000000 5.196512 8.290724 3.543347 4.855533 4.118395 2.506878 2.437244 4.309608 1.508560 3.849316 2.905048 3.726834 5.726861 0.000000 1.807621 4.088289 5.859503 4.868036 7.662531 4.195772 2.453758 2.442022 3.652997 3.794423 5.667897 1.428372 2.834775 4.890412 0.000000 7.418329 8.533683 1.384788 3.628425 1.250878 2.540006 4.474230 4.680765 3.278945 3.451099 1.532561 5.052563 5.807566 3.338274 6.431435 0.000000 4.086197 1.817335 6.438722 4.282840 8.232010 4.862175 4.234203 2.416244 5.015954 3.761681 6.182297 2.836771 1.397127 6.489689 2.426112 7.001058 0.000000 2.766179 2.782633 6.672645 5.121013 8.540743 5.065693 3.742896 2.821875 4.815462 4.295320 6.505538 2.472390 2.462329 6.163363 1.401366 7.291863 1.417091 0.000000 7.820684 8.962371 1.502080 5.002541 2.792553 4.203719 5.391173 5.616486 4.581449 4.782378 3.818273 5.850498 6.558348 4.663437 6.981429 2.458125 7.549647 7.757677 0.000000 7.901772 9.903530 2.494820 6.186049 3.367356 4.890262 5.615570 6.434264 4.860308 5.737532 4.567339 6.345184 7.514348 4.530363 7.397691 3.234689 8.379208 8.348229 1.529996 0.000000 7.375100 7.570816 3.004368 2.188688 2.844302 2.077796 4.477760 3.910445 3.380247 2.448630 1.106722 4.685945 4.843495 3.964086 6.083800 2.136528 6.176785 6.725382 4.316631 5.307430 0.000000 7.099199 8.509315 3.250793 3.623690 2.657958 2.138182 4.066015 4.509333 2.778269 3.292697 1.101198 4.772190 5.734009 2.705465 6.180503 2.146998 6.907079 7.121268 4.536007 5.030044 1.788780 0.000000 5.735231 2.961549 5.540248 2.565184 7.026306 4.099838 4.648333 2.170699 4.858853 2.684075 5.064465 3.470336 1.093188 6.344270 3.927722 5.896650 2.189271 3.464415 6.693491 7.816455 4.719316 5.900508 0.000000 5.905097 8.830468 4.166938 5.086572 4.180460 2.847438 3.171592 4.828866 2.179385 4.211369 2.922791 4.378750 6.223421 1.105929 5.567944 3.594808 7.056414 6.802047 5.331775 5.245878 3.894799 2.322428 6.760846 0.000000 5.926542 8.834196 2.901462 5.065130 3.375078 2.827983 3.185552 4.827557 2.175735 4.196004 2.844664 4.387307 6.221929 1.104858 5.581318 2.743259 7.060824 6.812620 3.801602 3.516143 3.950514 2.746405 6.754330 1.785713 0.000000 4.705207 8.527499 4.363034 5.721127 5.104283 3.397142 2.477134 4.767908 2.118926 4.607231 3.984932 3.873723 6.153701 1.098750 4.788648 4.347468 6.710263 6.153068 5.340969 4.983413 5.030469 3.782277 6.904303 1.790881 1.792698 0.000000 2.892282 2.909781 7.672521 6.193220 9.590579 6.130044 4.622569 3.914580 5.783168 5.388008 7.579833 3.461338 3.448385 7.059780 2.170519 8.341345 2.187226 1.092724 8.693183 9.218042 7.817054 8.172207 4.366854 7.713181 7.726308 6.932950 0.000000 7.674149 8.455271 2.054626 5.048838 3.776750 4.559982 5.541161 5.498677 4.945878 4.857262 4.438233 5.784541 6.265502 5.273843 6.777381 3.269242 7.164208 7.412377 1.100965 2.198041 4.830945 5.293283 6.381954 6.051183 4.526589 5.870606 8.294707 0.000000 8.811649 9.608808 2.124203 5.263592 2.477152 4.738067 6.251578 6.289425 5.318061 5.277418 4.043314 6.682569 7.173888 5.348824 7.878180 2.575891 8.266582 8.601537 1.103906 2.192012 4.350742 4.707638 7.165178 5.853660 4.461520 6.129781 9.571484 1.810526 0.000000 8.731896 10.650031 3.446328 7.098698 4.186873 5.954076 6.621900 7.375179 5.935645 6.717862 5.609825 7.298259 8.376446 5.602811 8.275240 4.211796 9.199467 9.173357 2.165008 1.105604 6.280623 6.086221 8.646220 6.320416 4.580106 5.986364 9.999897 2.532329 2.557909 0.000000 8.290865 10.521351 2.814470 6.435372 2.908062 4.951019 5.810942 6.817055 4.894796 5.990783 4.403679 6.699233 7.997691 4.276698 7.839054 3.073471 8.927070 8.878588 2.184070 1.103043 5.201458 4.639326 8.297263 4.810728 3.182035 4.774829 9.782216 3.112624 2.513942 1.786436 0.000000 7.013166 9.453302 2.725364 6.224542 4.035967 4.719054 4.968007 6.048146 4.412079 5.576778 4.711884 5.746828 7.157817 4.094703 6.680248 3.628051 7.881881 7.690425 2.184144 1.103817 5.563227 5.167508 7.601301 4.963998 3.182189 4.347532 8.497605 2.554073 3.109051 1.787502 1.799994 0.000000 C13H12Cl2N2O3 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 0 303.0566999999998 AuxInfo=1/0/N:20,14,19,13,18,11,9,17,8,15,16,12,10,2,1,7,6,5,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:32ClClOO1O1NN2C3C3C3CC3C3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s6s7;s4s6s8;s6;s7s8;s8;s9;s1s12;s3s5s11;s2s13;s15s17;s3;s19;s11;s11;s13;s14;s14;s14;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4353514 0.1553571 0.1331589 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= 11628 NPrTT= 58424 LenC2= 9903 LenP2D= 31337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.58D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 227 227 227 227 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1756.26082305818 -1755.92308906606 0.337733992123 -1756.49375909810 -0.570670032044 -1756.37413210324 0.119626994865 -1756.65217812081 -0.278046017569 -1756.68323820188 -0.031060081079 -1756.68499580550 -0.001757603620 -1756.68547910054 -0.000483295032 -1756.68555374394 -0.000074643403 -1756.68555962760 -0.000005883658 -1756.68567081543 -0.000111187831 -1756.68566998452 0.000000830910 -1756.68567132085 -0.000001336334 -1756.68567142264 -0.000000101792 -1756.68567150808 -0.000000085432 -1756.68567151437 -0.000000006290 -1756.68567151482 -0.000000000454 -1756.68567151493 -0.000000000107 -1756.68567151484 0.000000000086 -1756.68567151493 -0.000000000090 -1756.68567151 20 1.750262370357e+03 -7.665152689844e+03 2.394766348231e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390986. IVT= 194686 IEndB= 194686 NGot= 939524096 MDV= 521131751 LenX= 521131751 LenY= 521073710 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= 28920 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206003. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.30D-14 1.01D-09 XBig12= 5.60D+02 1.65D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.30D-14 1.01D-09 XBig12= 2.12D+02 3.62D+00. 96 vectors produced by pass 2 Test12= 1.30D-14 1.01D-09 XBig12= 1.39D+00 1.77D-01. 96 vectors produced by pass 3 Test12= 1.30D-14 1.01D-09 XBig12= 2.42D-03 5.37D-03. 81 vectors produced by pass 4 Test12= 1.30D-14 1.01D-09 XBig12= 4.04D-07 4.64D-05. 19 vectors produced by pass 5 Test12= 1.30D-14 1.01D-09 XBig12= 3.74D-11 5.73D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.01D-09 XBig12= 5.40D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.65D-15 Solved reduced A of dimension 486 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.426 11.018 197.028 -31.502 2.803 118.806 467.088 7.826 431.041 -93.756 13.946 195.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2614.100S 2017-11-29T00:27:35.000+01:00 -100.71812 -100.71442 -18.82741 -18.78144 -18.76300 -14.08660 -14.01808 -10.05281 -10.03156 -10.01413 -9.99017 -9.98943 -9.97940 -9.97512 -9.97320 -9.95345 -9.94880 -9.94033 -9.92244 -9.90903 -9.19709 -9.19326 -7.02302 -7.01941 -7.00908 -7.00861 -7.00542 -7.00438 -1.03002 -0.98362 -0.95263 -0.92892 -0.86753 -0.83265 -0.80193 -0.77306 -0.73194 -0.72610 -0.70917 -0.69327 -0.66906 -0.62439 -0.60720 -0.59402 -0.56205 -0.52939 -0.52807 -0.50737 -0.47877 -0.47250 -0.45268 -0.45079 -0.43691 -0.43286 -0.41701 -0.41203 -0.40622 -0.40531 -0.40118 -0.39578 -0.38281 -0.37565 -0.37126 -0.36746 -0.36155 -0.35614 -0.34947 -0.34223 -0.34014 -0.31671 -0.31237 -0.29890 -0.28489 -0.27718 -0.27648 -0.26792 -0.24844 -0.24573 -0.23800 -0.23565 -0.21806 -0.10096 -0.09072 -0.06647 -0.04297 -0.03345 -0.00472 -0.00356 0.02708 0.05461 0.07326 0.08394 0.08876 0.09823 0.09984 0.10567 0.11874 0.12220 0.12733 0.13263 0.13786 0.14171 0.15358 0.15792 0.16398 0.17042 0.17357 0.18153 0.18763 0.19699 0.19825 0.22014 0.22579 0.22807 0.23306 0.23994 0.24573 0.25107 0.26099 0.26544 0.27000 0.27319 0.28569 0.29224 0.29865 0.30652 0.31276 0.32300 0.32469 0.33026 0.33424 0.34171 0.35531 0.35836 0.36217 0.36453 0.37194 0.38335 0.38774 0.39313 0.40631 0.41695 0.42784 0.43815 0.44623 0.45108 0.46106 0.47305 0.48104 0.49771 0.50434 0.51486 0.51863 0.52960 0.55425 0.57502 0.58115 0.59652 0.59909 0.62431 0.63309 0.65814 0.66305 0.67529 0.68708 0.69933 0.71529 0.72231 0.74397 0.76087 0.76630 0.77411 0.77665 0.80129 0.81836 0.83025 0.84468 0.85384 0.86578 0.87679 0.88799 0.90437 0.92175 0.93338 0.95725 0.96674 0.98949 0.99864 1.01635 1.02993 1.05206 1.06207 1.06895 1.07692 1.10097 1.10472 1.11663 1.12255 1.13505 1.16424 1.19813 1.21920 1.24720 1.25229 1.29700 1.32455 1.37634 1.43423 1.51623 1.65510 1.68067 1.73593 5.85867 5.87098 5.89015 5.89487 5.90361 5.91387 8.79467 8.86132 22.25662 22.37884 22.42211 22.46978 22.47876 22.52605 22.56914 22.59637 22.60152 22.62128 22.65530 22.67869 22.75698 31.47663 31.53400 41.48945 41.51680 41.55206 217.69393 217.77301 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 32 Cl Cl O 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 -0.006718 -0.033254 -0.256563 -0.257793 -0.231782 -0.211142 -0.008891 0.194177 0.186552 0.189558 -0.483040 0.173082 -0.315962 -0.772150 -0.275542 0.270503 -0.124123 -0.212953 -0.255990 -0.665878 0.302557 0.266351 0.298615 0.235296 0.252547 0.281042 0.285143 0.232914 0.240163 0.226521 0.245975 0.230785 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O O O N N C C C C C C C C C C C C C -0.006718 -0.033254 -0.256563 -0.257793 -0.231782 -0.211142 -0.008891 0.194177 0.186552 0.189558 0.085868 0.173082 -0.017346 -0.003265 -0.275542 0.270503 -0.124123 0.072190 0.217087 0.037403 0.00000 9.28719151e-01 7.07938119e-01 3.61521517e-01 2.62426236e+02 1.10184153e+01 1.97028375e+02 -3.15023354e+01 2.80323019e+00 1.18806308e+02 -7.9984 -4.9087 -0.7041 -0.0010 0.0013 0.0016 18.1234 20.1405 27.8418 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9940 19.9949 27.7339 57.9528 62.7671 85.8631 111.3090 122.9518 153.5194 166.6855 168.1951 192.7539 196.8630 212.5247 264.6599 298.5890 304.1148 316.5737 331.4353 359.5249 377.3787 391.1511 397.8819 408.2240 492.3960 525.4318 528.2178 554.2611 562.7032 577.0643 621.1538 632.3331 654.9782 707.4974 732.2605 760.9763 780.6079 798.3610 818.3692 850.2295 876.4275 881.7218 896.7066 919.4018 998.3239 1002.1435 1014.0629 1044.4366 1072.8901 1081.6614 1095.3323 1154.1389 1156.9610 1186.2705 1200.4442 1216.3543 1253.6988 1273.8183 1278.0742 1310.7046 1356.3381 1360.4695 1382.8341 1390.3598 1393.7652 1404.6778 1425.7651 1429.4777 1453.1839 1458.4009 1463.7957 1475.5655 1483.3413 1540.0637 1565.3930 1595.1382 1613.9152 1637.9196 2990.6013 2993.8300 3010.3288 3035.9463 3069.6178 3089.2970 3095.3755 3095.5609 3124.5876 3137.0118 3178.5520 3182.3675 3.8967 5.6229 6.4287 6.4198 4.5824 4.1018 5.5583 7.0725 5.2584 5.6591 2.9911 2.8857 1.7026 1.5549 2.8334 5.4784 8.2693 4.2345 3.4777 4.6323 6.3357 3.9926 6.0302 4.2241 5.4291 7.1545 5.2494 4.1545 4.6808 6.9426 3.9401 4.7642 5.1014 7.9468 5.1689 4.1487 3.8639 5.6777 1.6663 5.3232 1.4332 3.6701 3.0194 1.4330 4.2185 2.1537 2.9452 1.5782 2.5394 1.8874 2.1927 3.1722 1.8803 4.3022 3.4957 2.4713 2.4318 2.0399 1.1520 1.7234 1.3328 1.8526 7.3794 1.2542 1.2876 4.1353 1.2565 2.5222 1.1567 1.0989 1.0451 1.0467 1.0528 8.8976 7.1215 8.3567 10.7767 9.8743 1.0394 1.0359 1.0638 1.0602 1.0971 1.0974 1.0965 1.1023 1.1072 1.0974 1.0931 1.0935 0.0007 0.0013 0.0029 0.0127 0.0106 0.0178 0.0406 0.0630 0.0730 0.0926 0.0499 0.0632 0.0389 0.0414 0.1169 0.2878 0.4506 0.2500 0.2251 0.3528 0.5316 0.3599 0.5625 0.4147 0.7756 1.1637 0.8629 0.7520 0.8732 1.3621 0.8957 1.1224 1.2894 2.3437 1.6330 1.4155 1.3872 2.1322 0.6575 2.2672 0.6486 1.6811 1.4304 0.7137 2.4771 1.2744 1.7844 1.0143 1.7223 1.3010 1.5500 2.4896 1.4829 3.5671 2.9680 2.1542 2.2520 1.9502 1.1087 1.7444 1.4446 2.0203 8.3140 1.4284 1.4737 4.8074 1.5049 3.0366 1.4392 1.3771 1.3193 1.3427 1.3648 12.4336 10.2818 12.5280 16.5385 15.6078 5.4771 5.4702 5.6801 5.7573 6.0909 6.1710 6.1901 6.2234 6.3691 6.3629 6.5067 6.5249 1.1226 0.0712 0.5810 2.2198 1.8583 0.8177 0.7738 0.2699 2.3927 0.6575 2.0978 2.5444 1.3624 1.5188 1.3319 1.0112 6.1454 5.9319 2.0020 7.4188 0.6944 14.8134 4.1239 2.6516 4.7700 3.6351 7.8101 7.7966 6.5208 0.7695 6.1132 13.0867 16.6651 7.5054 25.9379 55.2569 24.6023 16.0298 5.2079 14.7322 21.1541 21.7812 30.6148 10.7780 34.7153 8.4210 81.6373 6.2779 10.3337 1.4757 20.6292 19.0973 30.2312 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