Gaussian 09 GINC-KIMIK2030 CBGUSER 000143607 EM64L-G09RevD.01 19-Jul-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 182.17809999999997 0 1 AuxInfo=1/0/N:8,13,12,6,11,10,4,7,5,9,3,2,1/CRV:2.2,5.2,10.3,12.1/rA:30SO1NCCCCCC3CC2CC2HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s6;s1s2s3;s1;s7;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18677.inp" -scrdir="/scratch/" chk=000143607.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000143607 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 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 12 12 12 13 9 10 9 5 7 9 5 6 14 15 16 17 8 18 19 11 20 21 22 23 24 12 25 26 13 27 28 29 30 1.7724 1.8061 1.2291 1.458 1.4638 1.4041 1.5251 1.5305 1.097 1.0975 1.0961 1.0966 1.5208 1.0961 1.096 1.4626 1.0971 1.0926 1.0947 1.0945 1.0947 1.5168 1.0948 1.0948 1.2007 1.0954 1.0954 1.0952 1.0648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 7 5 5 5 6 6 14 3 3 3 4 4 16 4 4 4 8 8 18 3 3 3 11 11 20 6 6 6 22 22 23 1 1 2 1 1 1 12 12 25 10 10 10 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 10 7 9 9 6 14 15 14 15 15 4 16 17 16 17 17 8 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 2 3 3 12 25 26 25 26 26 27 28 29 28 29 29 100.9278 115.007 122.4954 122.4976 112.5902 109.7299 109.2618 109.3661 109.4196 106.2749 112.4266 109.4852 107.8954 111.125 108.7743 106.928 111.4041 109.811 109.7662 109.1036 109.3782 107.2831 111.121 108.2644 111.8324 109.5592 110.957 104.8681 110.9854 110.2489 111.0185 108.0942 108.3118 108.0763 119.8175 116.2266 123.948 110.5674 109.4481 109.4793 109.5729 109.4337 108.3021 111.5661 111.5607 109.8998 108.5523 107.551 107.5447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 A52 A53 7 11 7 11 11 13 11 13 13 30 13 30 12 27 12 27 -1 -1 -2 -2 180.0499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9817 180.2094 179.9827 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 10 10 9 9 9 7 7 7 9 9 9 5 5 5 9 9 9 5 5 7 7 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 18 18 18 19 19 19 1 1 1 25 25 25 26 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 2 3 12 25 26 4 16 17 4 16 17 11 20 21 11 20 21 1 2 1 2 3 16 17 3 16 17 3 16 17 8 18 19 8 18 19 8 18 19 22 23 24 22 23 24 22 23 24 27 28 29 27 28 29 27 28 29 0.9854 179.9988 178.7589 -60.4468 58.1174 -90.0042 34.0244 150.0525 90.0039 -145.9674 -29.9393 -89.9922 30.3668 145.4102 89.9996 -149.6414 -34.5979 -178.9743 -0.0062 1.0345 -179.9974 -178.8777 58.0079 -59.4454 59.0645 -64.0499 178.4968 -57.0843 179.8013 62.348 177.535 56.5481 -61.1626 -60.2018 178.8113 61.1006 55.8311 -65.1558 177.1335 60.1462 179.8855 -60.3762 -178.4542 -58.7148 61.0235 -61.3821 58.3573 178.0956 -60.7853 60.818 -179.9893 178.4948 -59.902 59.2908 59.8834 -178.5133 -59.3206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33219 LenC2= 6128 LenP2D= 19588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.48D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00309 0.00382 0.00403 0.00434 0.00487 0.00517 0.00878 0.01126 0.01540 0.03059 0.03198 0.03580 0.03656 0.04230 0.04650 0.04875 0.04893 0.05076 0.05424 0.05558 0.05604 0.05649 0.05770 0.06194 0.06722 0.07000 0.07951 0.08128 0.08360 0.08459 0.09701 0.10912 0.12071 0.12218 0.12905 0.13854 0.15550 0.15694 0.15878 0.15992 0.16000 0.16005 0.16136 0.16253 0.17036 0.19304 0.21804 0.21922 0.22263 0.22748 0.24390 0.25049 0.25199 0.26867 0.28842 0.29417 0.29799 0.30075 0.30607 0.33480 0.33693 0.33965 0.33982 0.34048 0.34093 0.34121 0.34133 0.34166 0.34216 0.34255 0.34277 0.34290 0.34309 0.34420 0.34533 0.36429 0.36938 0.37111 0.37895 0.39988 0.45891 0.83980 1.01054 RFO step: Lambda=-9.67625112D-09. 1 2 0.00105321 0.00000081 0.00000061 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 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 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 3.56851 3.58598 2.38256 2.80906 2.79377 2.61169 2.91992 2.92137 2.09700 2.09135 2.09227 2.08503 2.91722 2.09511 2.09660 2.79636 2.09343 2.08774 2.09077 2.08869 2.08996 2.89742 2.08431 2.08270 2.32879 2.08401 2.08612 2.09270 2.03133 1.69596 2.04510 2.06925 2.16875 1.95235 1.91997 1.89933 1.90625 1.91688 1.86712 1.97293 1.87773 1.87768 1.93073 1.91552 1.88644 1.96499 1.90543 1.90993 1.91164 1.91164 1.85708 1.98370 1.88961 1.91028 1.90261 1.91605 1.85715 1.93836 1.94401 1.93657 1.88129 1.87926 1.88168 2.11780 2.00653 2.15886 1.96102 1.81889 1.84672 1.96910 1.94342 1.91709 1.92479 1.94802 1.91758 1.89734 1.88568 1.88897 3.15846 3.12738 3.14131 3.15079 0.00874 -3.13348 1.48261 -2.66312 -0.64159 -1.50365 0.63320 2.66187 1.65216 -2.49418 -0.46550 -1.30009 0.81652 2.83404 1.82639 -2.34018 -0.32266 3.09814 -0.04409 -0.02815 3.11280 3.10349 0.99651 -1.08356 0.98166 -1.12532 3.07780 -1.05863 3.11758 1.03751 -3.14075 1.01546 -1.01059 -1.01104 -3.13801 1.11913 1.03151 -1.09546 -3.12151 1.04806 -3.13799 -1.04156 -3.11167 -1.01454 1.08189 -1.08114 1.01599 3.11243 -1.09678 1.01416 3.10967 3.13633 -1.03592 1.05959 0.97132 3.08226 -1.10541 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 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 0.00000 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 -0.00004 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00003 -0.00010 0.00010 0.00001 -0.00002 -0.00002 -0.00004 -0.00001 0.00001 0.00004 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00024 -0.00022 -0.00175 -0.00179 -0.00181 0.00025 0.00025 0.00025 0.00040 0.00040 0.00039 -0.00018 -0.00017 -0.00019 -0.00033 -0.00033 -0.00034 -0.00018 -0.00016 -0.00002 0.00000 -0.00007 -0.00009 -0.00008 -0.00006 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00012 -0.00010 -0.00009 -0.00001 0.00000 0.00001 0.00002 0.00004 0.00005 0.00001 -0.00006 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00003 -0.00004 0.00000 0.00008 0.00000 0.00002 -0.00005 -0.00004 -0.00004 0.00002 0.00003 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00004 0.00001 0.00004 0.00002 0.00000 -0.00003 0.00021 0.00021 0.00021 0.00005 0.00005 0.00005 0.00033 0.00034 0.00037 0.00050 0.00051 0.00054 0.00018 0.00021 0.00001 0.00003 0.00007 0.00006 0.00005 0.00008 0.00007 0.00007 0.00007 0.00006 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00014 -0.00015 -0.00014 -0.00010 -0.00011 -0.00010 -0.00005 -0.00006 -0.00005 -0.00003 -0.00007 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 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 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00009 0.00003 0.00004 -0.00007 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00001 0.00006 -0.00002 -0.00011 0.00019 0.00001 0.00000 -0.00007 -0.00008 -0.00005 0.00003 0.00008 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00022 -0.00018 -0.00172 -0.00179 -0.00184 0.00046 0.00046 0.00046 0.00045 0.00045 0.00045 0.00015 0.00017 0.00018 0.00017 0.00018 0.00020 0.00001 0.00005 -0.00001 0.00004 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 -0.00010 -0.00011 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00026 -0.00025 -0.00023 -0.00012 -0.00011 -0.00009 -0.00003 -0.00002 0.00000 3.56848 3.58591 2.38257 2.80905 2.79377 2.61170 2.91992 2.92138 2.09700 2.09135 2.09228 2.08502 2.91721 2.09511 2.09660 2.79635 2.09343 2.08774 2.09077 2.08869 2.08996 2.89741 2.08433 2.08268 2.32879 2.08400 2.08612 2.09270 2.03133 1.69587 2.04512 2.06929 2.16868 1.95234 1.91999 1.89935 1.90623 1.91688 1.86711 1.97295 1.87774 1.87765 1.93071 1.91553 1.88644 1.96499 1.90543 1.90992 1.91164 1.91164 1.85707 1.98370 1.88963 1.91026 1.90261 1.91604 1.85716 1.93836 1.94401 1.93657 1.88128 1.87926 1.88169 2.11773 2.00653 2.15892 1.96101 1.81878 1.84690 1.96911 1.94342 1.91702 1.92471 1.94797 1.91761 1.89741 1.88568 1.88900 3.15846 3.12740 3.14130 3.15078 0.00852 -3.13366 1.48089 -2.66491 -0.64343 -1.50319 0.63366 2.66233 1.65261 -2.49373 -0.46505 -1.29994 0.81669 2.83422 1.82656 -2.34000 -0.32247 3.09815 -0.04404 -0.02816 3.11284 3.10348 0.99648 -1.08358 0.98168 -1.12532 3.07780 -1.05862 3.11756 1.03750 -3.14077 1.01544 -1.01060 -1.01106 -3.13803 1.11911 1.03148 -1.09550 -3.12154 1.04795 -3.13810 -1.04166 -3.11177 -1.01464 1.08179 -1.08124 1.01589 3.11233 -1.09703 1.01391 3.10944 3.13621 -1.03603 1.05950 0.97130 3.08224 -1.10541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.004989 0.001053 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.733156e-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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 12 12 12 13 9 10 9 5 7 9 5 6 14 15 16 17 8 18 19 11 20 21 22 23 24 12 25 26 13 27 28 29 30 1.8884 1.8976 1.2608 1.4865 1.4784 1.382 1.5452 1.5459 1.1097 1.1067 1.1072 1.1034 1.5437 1.1087 1.1095 1.4798 1.1078 1.1048 1.1064 1.1053 1.106 1.5332 1.103 1.1021 1.2323 1.1028 1.1039 1.1074 1.0749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 7 5 5 5 6 6 14 3 3 3 4 4 16 4 4 4 8 8 18 3 3 3 11 11 20 6 6 6 22 22 23 1 1 2 1 1 1 12 12 25 10 10 10 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 10 7 9 9 6 14 15 14 15 15 4 16 17 16 17 17 8 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 2 3 3 12 25 26 25 26 26 27 28 29 28 29 29 97.1716 117.1753 118.5591 124.26 111.8613 110.0064 108.8236 109.2202 109.8291 106.9779 113.0405 107.5858 107.583 110.6226 109.7514 108.0852 112.5855 109.1733 109.431 109.5286 109.5288 106.4027 113.6575 108.2665 109.4509 109.0114 109.7818 106.4069 111.0599 111.3834 110.9573 107.7897 107.6739 107.8126 121.3409 114.9655 123.6936 112.3583 104.2147 105.809 112.8209 111.3498 109.8412 110.2825 111.6133 109.869 108.7095 108.0414 108.2299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 A51 A52 7 11 7 11 13 11 13 30 13 12 27 12 -1 -1 -2 180.9663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1857 179.984 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 10 10 9 9 9 7 7 7 9 9 9 5 5 5 9 9 9 5 5 7 7 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 18 18 18 19 19 19 1 1 1 25 25 25 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 9 9 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 2 3 12 25 26 4 16 17 4 16 17 11 20 21 11 20 21 1 2 1 2 3 16 17 3 16 17 3 16 17 8 18 19 8 18 19 8 18 19 22 23 24 22 23 24 22 23 24 27 28 29 27 28 29 27 28 0.5009 -179.535 84.9475 -152.5853 -36.7605 -86.153 36.2795 152.5141 94.6617 -142.9058 -26.6712 -74.4897 46.7832 162.3786 104.6445 -134.0826 -18.4872 177.5103 -2.5264 -1.6127 178.3505 177.8169 57.0959 -62.0833 56.245 -64.476 176.3448 -60.6548 178.6242 59.445 -179.952 58.1815 -57.9025 -57.9282 -179.7947 64.1212 59.1011 -62.7654 -178.8494 60.0492 -179.7937 -59.6771 -178.2857 -58.1287 61.9879 -61.9448 58.2122 178.3288 -62.8408 58.107 178.171 179.6983 -59.3539 60.71 55.6527 176.6006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.17809999999997 AuxInfo=1/0/N:8,13,12,6,11,10,4,7,5,9,3,2,1/CRV:2.2,5.2,10.3,12.1/rA:30SO1NCCCCCC3CC2CC2HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s6;s1s2s3;s1;s7;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.611214 0.000000 2.704139 2.325812 0.000000 4.862621 3.554083 2.479628 0.000000 4.095692 2.881399 1.458021 1.525142 0.000000 6.315654 4.680446 3.840094 1.530465 2.541982 0.000000 2.995064 3.654850 1.463844 3.288805 2.464373 4.623986 0.000000 7.259707 5.671549 4.999532 2.520683 3.886808 1.520765 5.698330 0.000000 1.772412 1.229068 1.404067 3.346277 2.509348 4.694496 2.514509 5.742323 0.000000 1.806122 2.816236 4.084147 5.934309 5.263068 7.279931 4.717529 8.137380 2.759933 0.000000 3.543471 4.373786 2.413479 4.387870 3.225576 5.526152 1.462565 6.767269 3.286319 5.218007 0.000000 2.736377 4.329376 5.357344 7.310204 6.643509 8.709171 5.713000 9.526199 4.140380 1.516836 6.082591 0.000000 4.324967 5.205004 3.472269 5.421510 4.144266 6.424572 2.663225 7.742904 4.205866 5.875769 1.200664 6.617120 0.000000 4.992529 4.225559 2.731793 1.096992 2.158486 2.158513 3.057463 2.760090 3.752659 6.260091 4.274383 7.518048 5.366462 0.000000 4.600079 3.099144 2.709725 1.097497 2.152884 2.159574 3.720873 2.726562 3.123300 5.415865 4.943874 6.800849 6.029675 1.755760 0.000000 4.755209 3.836727 2.096061 2.175437 1.096117 2.793162 2.553619 4.217447 3.338309 6.072305 2.935821 7.386402 3.681558 2.536558 3.073445 0.000000 4.346608 2.546686 2.076286 2.145959 1.096603 2.768413 3.327823 4.160035 2.616969 5.200850 3.872731 6.658481 4.630670 3.056632 2.484167 1.761812 0.000000 6.496657 4.503686 4.118435 2.163525 2.763073 1.096093 5.133250 2.145979 4.767508 7.258254 5.913385 8.743677 6.728391 3.066263 2.525166 3.091407 2.536961 0.000000 6.792714 5.360886 4.153041 2.162890 2.798339 1.096007 4.689786 2.149427 5.219225 7.920740 5.394285 9.322913 6.176316 2.496571 3.066357 2.602994 3.140400 1.765350 0.000000 3.986075 4.372271 2.086383 2.968362 2.516287 4.166718 1.097063 5.129001 3.343757 5.681891 2.101660 6.695252 3.201413 2.451886 3.602206 2.390525 3.561084 4.862919 4.092607 0.000000 2.584504 3.914539 2.127491 3.919693 3.341245 5.363408 1.092600 6.264779 2.709583 4.362963 2.115650 5.159441 3.219074 3.548590 4.132395 3.595878 4.173539 5.922119 5.536436 1.735643 0.000000 7.384492 6.144596 5.169171 2.780766 4.213729 2.168770 5.611603 1.094716 6.023914 8.409867 6.739884 9.719267 7.750826 2.568594 3.074042 4.454720 4.727581 3.064933 2.506731 4.891964 6.081368 0.000000 8.263587 6.540201 5.925005 3.471775 4.693290 2.159328 6.631778 1.094468 6.685444 9.105511 7.599840 10.523881 8.502350 3.759332 3.736477 4.890170 4.841277 2.474349 2.476202 6.032812 7.267110 1.772144 0.000000 7.113053 5.409493 5.141770 2.783065 4.189906 2.169140 5.989804 1.094656 5.635801 7.787177 7.163844 9.163832 8.198725 3.130766 2.535038 4.756937 4.346856 2.500786 3.067544 5.556706 6.437871 1.774734 1.771895 0.000000 2.403593 2.718570 4.275303 5.719476 5.306074 7.018385 5.068006 7.711742 2.933461 1.094762 5.808410 2.147534 6.600441 6.073798 5.026942 6.239865 5.219761 6.983811 7.777715 5.912351 4.710300 8.005147 8.678847 7.234131 0.000000 2.404023 2.697063 4.257983 6.126860 5.290088 7.353726 5.052707 8.325339 2.912459 1.094771 5.360753 2.145769 5.881645 6.606473 5.662372 6.057917 5.023294 7.183825 7.969324 6.054096 4.908090 8.716580 9.223884 8.001493 1.774757 0.000000 2.956107 4.808285 5.577043 7.751744 6.912400 9.156350 5.766374 10.088862 4.475310 2.173077 5.876904 1.095428 6.229104 7.937316 7.374381 7.528062 6.942669 9.196518 9.669118 6.803607 5.239414 10.268167 11.077188 9.823238 3.070776 2.502733 0.000000 2.956313 4.821787 5.591732 7.434971 6.926324 8.890544 5.781004 9.589532 4.490329 2.173002 6.289815 1.095417 6.914158 7.500430 6.899118 7.677195 7.088119 9.042693 9.513330 6.678817 5.055119 9.672007 10.628554 9.209391 2.504865 3.069458 1.778616 0.000000 3.711336 4.864322 6.215765 8.041152 7.414818 9.379038 6.706190 10.153642 4.911264 2.152015 7.083927 1.095205 7.594314 8.330067 7.444051 8.211103 7.313298 9.325014 10.057087 7.683492 6.197914 10.414055 11.124127 9.706809 2.476040 2.474133 1.767201 1.767121 0.000000 5.154520 6.046719 4.471558 6.387266 5.058772 7.294485 3.728065 8.655654 5.119535 6.588242 2.265505 7.226002 1.064841 6.367837 7.023930 4.510278 5.437809 7.537917 6.970273 4.223103 4.242107 8.687972 9.359013 9.150464 7.395319 6.495799 6.707580 7.584577 8.168547 0.000000 0.9153191 0.3471559 0.2704068 -9.92858 -9.91813 -9.91236 -9.90244 -9.89043 -9.88991 -9.88969 -9.87805 -7.68902 -5.71188 -5.70589 -5.69878 -0.97250 -0.87271 -0.75128 -0.73202 -0.71128 -0.67928 -0.65764 -0.64140 -0.58964 -0.54508 -0.52673 -0.51128 -0.48134 -0.46006 -0.44346 -0.43390 -0.42273 -0.41486 -0.39680 -0.39002 -0.37051 -0.36542 -0.36263 -0.34748 -0.34428 -0.33437 -0.31527 -0.31011 -0.30483 -0.29460 -0.29158 -0.28396 -0.25477 -0.24792 -0.21408 -0.21107 -0.20114 -0.01166 0.00188 0.01280 0.02502 0.04846 0.08494 0.08665 0.10181 0.10551 0.11181 0.11419 0.12044 0.12692 0.14039 0.14999 0.16055 0.16383 0.17019 0.17559 0.17661 0.18090 0.18411 0.18593 0.18802 0.19391 0.20378 0.22128 0.22215 0.23089 0.23924 0.24518 0.25177 0.26338 0.27046 0.27129 0.27484 0.28368 0.28684 0.29054 0.30145 0.31004 0.31421 0.31905 0.33603 0.35778 0.36136 0.37573 0.39916 0.41340 0.42732 0.43102 0.45113 0.45712 0.47736 0.48760 0.50125 0.51002 0.53734 0.54436 0.54872 0.56325 0.62013 0.63960 0.65531 0.66778 0.71652 0.73822 0.77758 0.78574 0.80691 0.83615 0.86433 0.88817 0.89208 0.91122 0.92220 0.93764 0.96290 0.97101 0.97809 1.02279 1.02659 1.04208 1.05790 1.07560 1.08505 1.09049 1.10470 1.11066 1.11425 1.14667 1.16417 1.19687 1.20833 1.25479 1.29471 1.31528 1.37463 1.43819 1.50301 1.68306 5.15018 5.17153 5.31279 7.42752 22.35014 22.41670 22.49926 22.52978 22.58340 22.62028 22.63993 22.65719 22.68118 22.77639 31.50583 41.55486 191.68840 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.08396 -18.73847 -14.03356 -10.00891 -9.96375 -9.92858 -9.91813 -9.91236 -9.90244 -9.89043 -9.88991 -9.88969 -9.87805 -7.68902 -5.71188 -5.70589 -5.69878 -0.97250 -0.87271 -0.75128 -0.73202 -0.71128 -0.67928 -0.65764 -0.64140 -0.58964 -0.54508 -0.52673 -0.51128 -0.48134 -0.46006 -0.44346 -0.43390 -0.42273 -0.41486 -0.39680 -0.39002 -0.37051 -0.36542 -0.36263 -0.34748 -0.34428 -0.33437 -0.31527 -0.31011 -0.30483 -0.29460 -0.29158 -0.28396 -0.25477 -0.24792 -0.21408 -0.21107 -0.20114 -0.01166 0.00188 0.01280 0.02502 0.04846 0.08494 0.08665 0.10181 0.10551 0.11181 0.11419 0.12044 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74101 1.22740 0.97688 1.00841 1.07569 0.82390 1.79235 1.80075 1.80503 0.21119 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0.23559 0.19130 0.21739 0.51906 0.29818 0.51581 0.25459 0.51822 0.25528 0.51366 0.23475 0.51840 0.27334 0.51931 0.28315 0.51255 0.23641 0.51070 0.21476 0.51555 0.27333 0.51581 0.26408 0.51499 0.26691 0.51195 0.21086 0.51140 0.20754 0.51255 0.25632 0.51291 0.25921 0.51256 0.25937 0.50417 0.21693 0.7595 -1.0450 1.1681 1.7416 -77.3330 -85.5042 -87.6170 -4.0387 0.9510 3.4340 6.1518 -2.0195 -4.1323 -4.0387 0.9510 3.4340 11.3607 -44.9867 -13.7243 -4.4154 12.7659 -14.3853 13.9527 -16.0563 -13.6481 -7.8590 -3853.1034 -1277.4447 -288.0256 -78.5864 19.3459 56.5105 77.6498 21.6678 -15.3958 -858.0358 -715.2760 -279.1420 -11.6100 27.3340 7.7123 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 0 182.17809999999997 AuxInfo=1/0/N:8,13,12,6,11,10,4,7,5,9,3,2,1/CRV:2.2,5.2,10.3,12.1/rA:30SO1NCCCCCC3CC2CC2HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s6;s1s2s3;s1;s7;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.762658 0.000000 2.771117 2.330868 0.000000 5.017799 3.542221 2.528844 0.000000 4.177545 2.804359 1.486493 1.545153 0.000000 6.473546 4.667332 3.893075 1.545925 2.560526 0.000000 3.051227 3.694015 1.478400 3.339734 2.530357 4.675768 0.000000 7.508181 5.755537 5.098210 2.570230 3.942422 1.543725 5.769238 0.000000 1.888377 1.260796 1.382047 3.368836 2.466575 4.719873 2.529066 5.849644 0.000000 1.897618 2.895507 4.143534 6.045895 5.291042 7.387171 4.819210 8.359694 2.839302 0.000000 3.847176 4.567883 2.476101 4.296307 3.193077 5.370730 1.479768 6.614371 3.471078 5.594210 0.000000 2.857507 3.381594 4.789684 6.794013 5.793469 7.995532 5.536425 9.124291 3.526057 1.533249 5.987655 0.000000 4.777873 5.507308 3.576425 5.277376 4.087015 6.159679 2.712014 7.463795 4.492345 6.445063 1.232342 6.614388 0.000000 5.153162 4.236506 2.767012 1.109682 2.189094 2.179622 3.085265 2.795367 3.783334 6.406503 4.118063 7.296175 5.141038 0.000000 4.797251 3.121265 2.781073 1.106696 2.171581 2.185261 3.787726 2.812951 3.184939 5.559477 4.943709 6.417429 6.014891 1.781398 0.000000 4.808891 3.757041 2.104763 2.195097 1.107183 2.796587 2.614724 4.241125 3.284852 6.087463 2.789915 6.467477 3.449510 2.566716 3.097663 0.000000 4.384635 2.405771 2.101896 2.181089 1.103351 2.821366 3.393449 4.252157 2.539863 5.148742 3.911656 5.436336 4.673027 3.099369 2.499146 1.789326 0.000000 6.641870 4.468675 4.181711 2.178274 2.783306 1.108685 5.204970 2.180941 4.785417 7.325219 5.826650 7.774367 6.555671 3.092945 2.530992 3.107069 2.590003 0.000000 6.894115 5.297488 4.162682 2.182198 2.785425 1.109474 4.710915 2.181531 5.192818 7.977360 5.132717 8.500683 5.749969 2.536828 3.098818 2.562614 3.157906 1.776181 0.000000 3.943676 4.350126 2.107025 3.015582 2.687540 4.277815 1.107798 5.180386 3.295798 5.675636 2.117768 6.518963 3.239775 2.425831 3.580584 2.684475 3.734824 5.009973 4.259440 0.000000 2.459659 3.898856 2.119904 4.121693 3.440416 5.565997 1.104784 6.545599 2.649518 4.331254 2.125284 5.202990 3.258772 3.800916 4.346173 3.685440 4.209605 6.091865 5.709589 1.771764 0.000000 7.642118 6.244329 5.260403 2.838701 4.270988 2.198787 5.665869 1.106387 6.138257 8.665406 6.534986 9.542947 7.398997 2.610100 3.180612 4.474065 4.818605 3.107975 2.547552 4.900772 6.390788 0.000000 8.510013 6.619124 6.029992 3.533918 4.757129 2.202038 6.712536 1.105287 6.791410 9.318472 7.432386 9.997729 8.181922 3.812651 3.826623 4.921482 4.944367 2.526940 2.527860 6.130082 7.548383 1.786893 0.000000 7.412215 5.552568 5.273642 2.834027 4.267688 2.197164 6.083326 1.105958 5.793786 8.063803 7.094182 8.896429 8.042715 3.154813 2.625541 4.806647 4.463058 2.545676 3.107395 5.567426 6.734657 1.786116 1.786806 0.000000 2.417727 3.906318 4.962070 6.850082 6.198813 8.250791 5.437005 9.130910 3.740369 1.102971 6.248474 2.208894 7.104524 7.094828 6.318288 6.991153 6.154747 8.260504 8.860311 6.239644 4.762554 9.358405 10.128315 8.787667 0.000000 2.440314 2.399578 4.070214 5.568095 5.015292 6.840169 4.983579 7.705985 2.715496 1.102115 5.932411 2.189954 6.879815 6.017452 4.927588 5.942546 4.791762 6.719855 7.547366 5.714912 4.628364 8.076967 8.646492 7.303448 1.804546 0.000000 3.073828 2.835387 4.345761 6.244303 5.146141 7.319622 5.262178 8.530665 3.157122 2.177001 5.618279 1.102812 6.192449 6.861596 5.946806 5.776773 4.646925 7.005705 7.782030 6.248800 5.151286 9.028885 9.337067 8.363203 3.114164 2.508581 0.000000 3.052007 4.178561 5.172151 7.402123 6.284095 8.640594 5.674575 9.833720 4.059474 2.194633 5.916163 1.103928 6.396001 7.818766 7.142482 6.821600 6.017647 8.480019 9.042406 6.719387 5.261178 10.190418 10.718067 9.690014 2.574680 3.113044 1.793288 0.000000 3.839652 4.068162 5.755243 7.581224 6.668887 8.724501 6.583504 9.790792 4.435308 2.175172 7.081908 1.107412 7.709237 8.141148 7.099785 7.401407 6.216509 8.420087 9.301833 7.533202 6.241244 10.268450 10.638399 9.470595 2.558466 2.553220 1.788580 1.791617 0.000000 5.675540 6.402952 4.589739 6.211116 4.987996 6.960395 3.786924 8.291243 5.449596 7.266717 2.307201 7.275979 1.074934 6.102897 6.995218 4.243505 5.478885 7.307714 6.442906 4.272636 4.289570 8.238441 8.932151 8.932900 7.921948 7.763154 6.825120 6.953302 8.354452 0.000000 0.8385281 0.3544932 0.2740830 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= 166 166 167 167 167 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33219 LenC2= 6146 LenP2D= 19636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.63D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -918.068518216343 -917.879273094678 0.189245121665 -918.286845772008 -0.407572677331 -918.291868079269 -0.005022307260 -918.375318955439 -0.083450876171 -918.438244064611 -0.062925109171 -918.440123455740 -0.001879391129 -918.440961788253 -0.000838332513 -918.441026021292 -0.000064233039 -918.441029950391 -0.000003929099 -918.441260391358 -0.000230440967 -918.441260438548 -0.000000047190 -918.441260521806 -0.000000083258 -918.441260639254 -0.000000117448 -918.441260665969 -0.000000026715 -918.441260666225 -0.000000000256 -918.441260666386 -0.000000000161 -918.441260666399 -0.000000000013 -918.441260666 18 9.155356004203e+02 -3.932675497272e+03 1.211053471746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.98800505e-01 -4.11140722e-01 4.59565239e-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 16 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019287678 -0.037569970 0.032761091 0.015246977 0.038017461 -0.033903580 -0.016809706 0.005152082 0.008701149 0.002424772 0.001205490 0.000309073 -0.000862603 0.012589149 -0.011867102 -0.003699561 -0.000355692 0.001947457 0.000949437 -0.001784918 -0.000304812 0.005388462 0.001241682 -0.000343219 0.029171636 -0.027540299 0.010179883 -0.009172488 0.023969282 -0.012941053 0.015376121 0.038320694 0.031865233 -0.005098555 -0.003678042 0.004571678 -0.017716025 -0.046996306 -0.029531059 0.001142642 -0.003587785 0.007879884 -0.003303332 0.005155006 -0.000338257 0.000762538 -0.006922315 -0.000226841 -0.000366243 0.002594656 -0.005740547 -0.001319455 0.001679132 -0.007703683 0.003009301 -0.007571133 -0.002393039 0.005939222 -0.001316138 0.002042464 -0.007992515 0.002742570 0.004297811 0.001182716 -0.001787283 0.007065720 0.007465089 0.002079027 -0.000988565 -0.002213047 0.006529783 0.001419148 0.004936777 0.003480709 -0.000900533 0.004003217 0.000116605 -0.004841066 -0.003265470 -0.005245429 -0.000576316 -0.001079360 -0.000482186 0.006249487 -0.002367566 0.005184736 -0.002797511 -0.002445301 -0.005220565 -0.003892894 0.046996306 0.013342584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -918.458758003967 -918.458762694593 -0.000004690626 -918.458762649509 0.000000045084 -918.458762708128 -0.000000058619 -918.458762713946 -0.000000005818 -918.458762714478 -0.000000000533 -918.458762714679 -0.000000000201 -918.458762714683 -0.000000000004 -918.458762715 8 9.146123805055e+02 -3.910758849566e+03 1.200667864043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.084199 -18.747494 -14.045323 -10.016960 -9.973954 -9.934852 -9.924866 -9.923655 -9.915123 -9.897799 -9.897251 -9.884709 -9.883799 -7.685481 -5.708405 -5.703580 -5.695428 -0.960943 -0.870923 -0.731333 -0.722201 -0.711693 -0.669562 -0.653577 -0.633995 -0.586736 -0.541560 -0.525984 -0.515475 -0.483847 -0.453151 -0.441744 -0.433565 -0.418067 -0.400399 -0.389439 -0.383364 -0.374285 -0.364827 -0.360040 -0.345530 -0.341045 -0.331370 -0.313530 -0.308979 -0.300767 -0.295135 -0.285181 -0.284504 -0.255626 -0.248116 -0.220506 -0.216184 -0.203231 -0.022901 -0.012595 -0.001844 0.005308 0.018323 0.079501 0.081157 0.090751 0.097654 0.107945 0.109517 0.116876 0.124658 0.135757 0.145857 0.153344 0.159190 0.162896 0.168592 0.172380 0.174483 0.178136 0.180996 0.186032 0.192657 0.199315 0.211258 0.218619 0.225471 0.227357 0.233972 0.244394 0.260705 0.263838 0.271338 0.275269 0.284759 0.286971 0.294736 0.303093 0.307460 0.312426 0.313696 0.338392 0.354696 0.363281 0.372708 0.391427 0.409583 0.411587 0.414703 0.436469 0.446350 0.461594 0.480413 0.482267 0.498827 0.522821 0.527768 0.541220 0.544253 0.607086 0.641866 0.646051 0.666676 0.710990 0.725188 0.756095 0.762241 0.793958 0.837326 0.843760 0.859876 0.880708 0.908016 0.932366 0.939746 0.944589 0.956338 0.975501 1.017675 1.024864 1.034394 1.052062 1.076869 1.079979 1.082601 1.097876 1.106930 1.131100 1.139500 1.150085 1.166135 1.192971 1.215012 1.282943 1.296099 1.353834 1.424298 1.487443 1.687615 5.146388 5.155842 5.278127 7.433274 22.333914 22.402919 22.493797 22.515558 22.574719 22.608778 22.631400 22.644635 22.666318 22.747139 31.492518 41.544638 191.683760 121.096074 29.117405 22.046495 15.958636 15.957953 15.958026 15.953189 15.958115 15.956008 15.958030 15.958887 15.957704 15.957592 18.392344 17.452744 17.460222 17.471889 2.477990 2.046903 1.491934 1.714557 1.609433 1.486968 1.784203 1.741502 1.513947 1.501686 1.248639 1.566629 1.283245 1.380334 1.233146 1.377046 1.025971 1.126817 1.132769 1.360220 1.555997 1.164663 1.359264 1.585626 1.229671 1.434716 1.109774 1.259225 1.275028 1.225357 1.059986 1.623890 1.227808 1.176452 2.146433 2.267436 1.889609 1.937868 1.842996 1.473723 1.889839 2.363568 1.209666 1.223963 1.299062 1.315568 1.231080 1.021012 1.141409 1.232385 1.217219 1.136680 1.234473 1.265086 1.382404 1.057767 1.006336 0.889187 1.253285 1.213969 0.998977 1.329513 1.166141 1.421314 1.337807 1.448834 1.216897 1.310893 1.657745 1.459854 1.643705 1.271107 1.244398 1.429611 1.338023 1.608165 1.587410 1.625508 1.654834 1.344815 1.813126 1.635432 1.568623 1.620139 2.249256 2.017240 2.236243 2.235134 2.017950 2.515390 2.120977 1.938931 2.472480 2.018933 2.470776 2.367009 1.535543 1.812480 2.334967 2.434400 2.597897 2.123037 2.513747 2.688317 2.440221 2.450070 2.420972 3.395093 3.003144 2.907423 2.750093 2.902310 3.109422 3.089958 3.060439 3.096826 2.937902 2.830946 2.593614 2.807929 2.992929 2.586840 2.690967 2.569159 2.661517 2.642017 2.687743 2.655816 2.680929 2.612063 2.666079 2.643428 3.112108 2.744932 3.212324 3.582432 3.199015 5.028284 13.865392 13.859634 13.877490 29.755650 57.379134 57.390593 57.414114 57.408181 57.394522 57.394660 57.379812 57.387490 57.374793 57.439416 80.072425 105.845276 495.227312 9.146123805055D+02 PT4643.700S 2017-07-19T09:44:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.198014 -0.209139 -0.075309 -0.329940 -0.413197 -0.354859 -0.555360 -0.698113 -0.091711 -0.593329 0.305034 -0.667037 -0.510444 0.182764 0.229604 0.226497 0.251589 0.208263 0.197534 0.251039 0.274533 0.211118 0.220109 0.218107 0.277183 0.281061 0.231130 0.227886 0.228071 0.278904 0.00000 -9.93485 -9.92487 -9.92366 -9.91512 -9.89780 -9.89725 -9.88471 -9.88380 -7.68548 -5.70840 -5.70358 -5.69543 -0.96094 -0.87092 -0.73133 -0.72220 -0.71169 -0.66956 -0.65358 -0.63399 -0.58674 -0.54156 -0.52598 -0.51548 -0.48385 -0.45315 -0.44174 -0.43357 -0.41807 -0.40040 -0.38944 -0.38336 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74106 1.22732 0.97810 1.00781 1.07713 0.85147 1.79249 1.79876 1.80373 0.21199 0.21102 0.21047 0.62001 0.70069 0.76110 0.48094 0.63163 0.79786 1.13252 0.85918 0.97234 0.86432 1.23908 1.06406 1.07416 0.40865 0.28437 0.34085 1.15920 0.83110 0.82030 0.68260 0.99424 0.99918 1.08212 0.12350 0.13500 0.26261 1.17431 0.81425 0.72747 0.60141 0.86083 0.91264 0.88226 0.04660 0.17830 0.13669 1.17433 0.81418 0.73329 0.65183 0.79728 0.95562 0.87885 0.05135 0.18490 0.13698 1.17430 0.81431 0.72396 0.60934 0.85669 0.90834 0.88702 0.05707 0.16108 0.14678 1.17424 0.81424 0.73129 0.70186 0.98747 0.79885 0.88614 0.21629 0.05693 0.13256 1.17426 0.81437 0.72482 0.68677 0.88928 0.90735 0.90378 0.17694 0.21259 0.20416 1.17458 0.81427 0.78471 0.39182 0.84439 0.82941 0.80199 0.13470 0.09353 0.16658 1.17439 0.81422 0.72557 0.76071 0.89764 0.81940 0.90628 0.16895 0.16631 0.14996 1.17457 0.81406 0.76088 0.25343 0.79351 0.90242 0.83433 0.14399 -0.04952 0.10248 1.17426 0.81441 0.72756 0.65972 0.90933 0.92247 0.87351 0.18965 0.21658 0.13476 1.17454 0.81413 0.74099 0.56759 0.80648 0.92095 0.82062 0.24842 0.17941 0.21760 0.51376 0.30617 0.51188 0.26141 0.51293 0.26808 0.50928 0.23887 0.51341 0.28259 0.51379 0.29307 0.50757 0.24327 0.50380 0.22914 0.51088 0.27958 0.51113 0.27041 0.51054 0.27324 0.51038 0.24353 0.50456 0.20667 0.50786 0.23604 0.50920 0.26841 0.50854 0.27768 0.49837 0.22203 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 S O N C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.096413 -0.239545 -0.089842 -0.334758 -0.378599 -0.338885 -0.499875 -0.694315 -0.035980 -0.583417 0.269841 -0.622242 -0.490727 0.180073 0.226714 0.218986 0.251843 0.204003 0.193141 0.249164 0.267058 0.209541 0.218465 0.216221 0.246084 0.288768 0.256097 0.222388 0.213778 0.279606 0.00000 5.36931190e-01 -4.94504580e-01 2.19082626e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3647 -1.2569 0.5569 1.9371 -80.5205 -85.0675 -87.0901 -3.1602 -0.1131 3.1961 3.7055 -0.8415 -2.8640 -3.1602 -0.1131 3.1961 26.8420 -57.3427 -65.9491 2.9684 14.7456 -22.1993 19.5464 -12.9524 -31.2505 -8.9755 -3700.4771 -1293.1453 -426.6307 -19.9094 116.9876 99.6173 130.3478 155.7393 21.2423 -856.7205 -704.3640 -315.0074 19.5964 54.2201 19.0620 0 -918.4587627 9.564E-9 6.522E-6 2.7549695,-0.6256315,-2.1293379,-2.3495548,-0.0840996,2.3761868 C01 [X(C10H17N1O1S1)] 0.5369312 -0.4945046 0.2190826 @ -0.000012376 0.000003718 -0.000000092 -0.000015240 0.000012583 -0.000007165 0.000003184 -0.000004728 -0.000008967 0.000001075 0.000002642 -0.000001353 -0.000004127 0.000006478 -0.000003125 0.000000288 0.000004212 -0.000001481 0.000001153 0.000005813 0.000001915 -0.000001062 0.000005341 -0.000007304 0.000007795 -0.000016951 0.000015317 0.000022762 -0.000020147 0.000006079 0.000003060 -0.000004903 -0.000001651 -0.000006573 -0.000009081 -0.000004963 0.000002818 0.000003930 0.000001771 0.000003113 0.000000857 -0.000004414 -0.000000055 0.000000758 -0.000001572 0.000001413 -0.000000315 -0.000003616 -0.000002490 0.000001672 0.000003061 -0.000003848 0.000004315 -0.000003446 -0.000001094 0.000004539 -0.000006417 0.000002609 -0.000000571 -0.000003026 0.000001117 -0.000002511 -0.000001971 -0.000000101 0.000004240 -0.000005522 -0.000002640 0.000004964 -0.000005757 -0.000001697 0.000003821 -0.000004531 0.000003108 -0.000002843 0.000012432 -0.000009954 0.000001450 0.000009305 0.000001183 0.000000196 0.000009879 0.000003818 -0.000003739 0.000012657 -0.000002622 -0.000005292 0.000007280 0.000005383 -0.000000444 -0.000003320 182.17809999999997 AuxInfo=1/0/N:8,13,12,6,11,10,4,7,5,9,3,2,1/CRV:2.2,5.2,10.3,12.1/rA:30SO1NCCCCCC3CC2CC2HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s6;s1s2s3;s1;s7;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000143607 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H17NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.17809999999997 0 1 AuxInfo=1/0/N:8,13,12,6,11,10,4,7,5,9,3,2,1/CRV:2.2,5.2,10.3,12.1/rA:30SO1NCCCCCC3CC2CC2HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s6;s1s2s3;s1;s7;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4281.inp" -scrdir="/scratch/" chk=000143607-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 000143607 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 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 (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| 0.000148 0.000043 0.092985 0.031483 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.325744e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 877.0198430247 172 392 172 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.17809999999997 AuxInfo=1/0/N:8,13,12,6,11,10,4,7,5,9,3,2,1/CRV:2.2,5.2,10.3,12.1/rA:30SO1NCCCCCC3CC2CC2HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s6;s1s2s3;s1;s7;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.762657 0.000000 2.771116 2.330868 0.000000 5.017798 3.542221 2.528844 0.000000 4.177545 2.804360 1.486493 1.545153 0.000000 6.473545 4.667332 3.893075 1.545925 2.560525 0.000000 3.051227 3.694015 1.478400 3.339734 2.530358 4.675768 0.000000 7.508181 5.755537 5.098210 2.570231 3.942422 1.543725 5.769238 0.000000 1.888376 1.260796 1.382046 3.368835 2.466575 4.719873 2.529066 5.849644 0.000000 1.897618 2.895507 4.143534 6.045895 5.291042 7.387171 4.819210 8.359694 2.839303 0.000000 3.847176 4.567883 2.476100 4.296307 3.193077 5.370729 1.479767 6.614371 3.471078 5.594210 0.000000 2.857507 3.381594 4.789684 6.794013 5.793470 7.995532 5.536425 9.124292 3.526057 1.533249 5.987655 0.000000 4.777873 5.507308 3.576425 5.277376 4.087015 6.159679 2.712014 7.463795 4.492345 6.445064 1.232342 6.614388 0.000000 5.153162 4.236506 2.767013 1.109682 2.189094 2.179622 3.085265 2.795367 3.783334 6.406503 4.118062 7.296175 5.141038 0.000000 4.797251 3.121266 2.781073 1.106696 2.171582 2.185261 3.787727 2.812951 3.184939 5.559478 4.943709 6.417429 6.014892 1.781398 0.000000 4.808891 3.757042 2.104764 2.195097 1.107183 2.796587 2.614724 4.241125 3.284852 6.087464 2.789914 6.467478 3.449510 2.566716 3.097663 0.000000 4.384634 2.405771 2.101895 2.181089 1.103351 2.821367 3.393449 4.252158 2.539862 5.148741 3.911655 5.436336 4.673027 3.099369 2.499146 1.789327 0.000000 6.641870 4.468676 4.181712 2.178274 2.783306 1.108685 5.204970 2.180942 4.785417 7.325220 5.826650 7.774368 6.555671 3.092945 2.530991 3.107070 2.590004 0.000000 6.894115 5.297488 4.162683 2.182198 2.785425 1.109474 4.710915 2.181532 5.192818 7.977361 5.132717 8.500684 5.749969 2.536828 3.098818 2.562614 3.157907 1.776181 0.000000 3.943676 4.350126 2.107025 3.015582 2.687540 4.277814 1.107799 5.180386 3.295797 5.675636 2.117768 6.518964 3.239776 2.425831 3.580585 2.684476 3.734823 5.009973 4.259440 0.000000 2.459659 3.898855 2.119904 4.121693 3.440416 5.565997 1.104783 6.545599 2.649517 4.331255 2.125284 5.202990 3.258771 3.800916 4.346173 3.685440 4.209604 6.091865 5.709590 1.771764 0.000000 7.642118 6.244330 5.260403 2.838702 4.270988 2.198787 5.665869 1.106386 6.138257 8.665407 6.534986 9.542947 7.398996 2.610099 3.180613 4.474065 4.818605 3.107975 2.547552 4.900771 6.390788 0.000000 8.510012 6.619124 6.029992 3.533919 4.757129 2.202038 6.712536 1.105287 6.791409 9.318473 7.432386 9.997729 8.181923 3.812651 3.826622 4.921483 4.944367 2.526940 2.527860 6.130082 7.548383 1.786893 0.000000 7.412215 5.552568 5.273642 2.834027 4.267688 2.197164 6.083326 1.105958 5.793785 8.063803 7.094182 8.896428 8.042715 3.154813 2.625540 4.806647 4.463058 2.545676 3.107395 5.567425 6.734656 1.786117 1.786806 0.000000 2.417727 3.906318 4.962070 6.850082 6.198814 8.250792 5.437006 9.130911 3.740370 1.102971 6.248475 2.208893 7.104525 7.094828 6.318288 6.991154 6.154747 8.260505 8.860312 6.239644 4.762555 9.358406 10.128316 8.787667 0.000000 2.440314 2.399578 4.070214 5.568095 5.015292 6.840169 4.983579 7.705985 2.715497 1.102115 5.932411 2.189954 6.879815 6.017453 4.927589 5.942547 4.791761 6.719856 7.547367 5.714912 4.628365 8.076968 8.646492 7.303448 1.804546 0.000000 3.073828 2.835386 4.345761 6.244303 5.146142 7.319622 5.262178 8.530665 3.157123 2.177001 5.618279 1.102813 6.192449 6.861596 5.946806 5.776773 4.646925 7.005705 7.782030 6.248800 5.151286 9.028886 9.337067 8.363203 3.114164 2.508581 0.000000 3.052007 4.178560 5.172151 7.402122 6.284095 8.640594 5.674575 9.833720 4.059474 2.194633 5.916162 1.103928 6.396001 7.818766 7.142482 6.821600 6.017646 8.480019 9.042406 6.719387 5.261177 10.190418 10.718067 9.690013 2.574680 3.113044 1.793288 0.000000 3.839653 4.068162 5.755243 7.581224 6.668887 8.724501 6.583504 9.790793 4.435309 2.175173 7.081908 1.107412 7.709238 8.141148 7.099785 7.401407 6.216508 8.420087 9.301833 7.533202 6.241245 10.268451 10.638399 9.470595 2.558466 2.553220 1.788581 1.791617 0.000000 5.675540 6.402952 4.589739 6.211115 4.987996 6.960394 3.786924 8.291243 5.449596 7.266717 2.307201 7.275979 1.074934 6.102897 6.995218 4.243504 5.478884 7.307714 6.442905 4.272636 4.289569 8.238440 8.932151 8.932899 7.921948 7.763154 6.825119 6.953302 8.354452 0.000000 C10H17NOS 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 0 182.17809999999997 AuxInfo=1/0/N:8,13,12,6,11,10,4,7,5,9,3,2,1/CRV:2.2,5.2,10.3,12.1/rA:30SO1NCCCCCC3CC2CC2HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s6;s1s2s3;s1;s7;s10;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8385281 0.3544932 0.2740830 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= 6786 NPrTT= 33219 LenC2= 6146 LenP2D= 19636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.63D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -918.101551082496 -917.742373169028 0.359177913468 -918.285532901711 -0.543159732684 -918.373038323767 -0.087505422056 -918.437456327448 -0.064418003681 -918.455448170800 -0.017991843353 -918.458129967221 -0.002681796421 -918.458591089119 -0.000461121898 -918.458655343851 -0.000064254732 -918.458658320125 -0.000002976274 -918.458700966920 -0.000042646795 -918.458700716887 0.000000250033 -918.458701173877 -0.000000456990 -918.458701248810 -0.000000074933 -918.458701290082 -0.000000041272 -918.458701291610 -0.000000001527 -918.458701291859 -0.000000000249 -918.458701291878 -0.000000000018 -918.458701291881 -0.000000000003 -918.458701292 19 9.146126010866e+02 -3.910759283462e+03 1.200668138059e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282498. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.85D-15 1.08D-09 XBig12= 1.99D+02 5.32D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.85D-15 1.08D-09 XBig12= 1.09D+02 2.38D+00. 90 vectors produced by pass 2 Test12= 6.85D-15 1.08D-09 XBig12= 6.01D-01 1.28D-01. 90 vectors produced by pass 3 Test12= 6.85D-15 1.08D-09 XBig12= 1.74D-04 2.04D-03. 44 vectors produced by pass 4 Test12= 6.85D-15 1.08D-09 XBig12= 2.18D-08 1.69D-05. 5 vectors produced by pass 5 Test12= 6.85D-15 1.08D-09 XBig12= 8.58D-13 1.19D-07. 2 vectors produced by pass 6 Test12= 6.85D-15 1.08D-09 XBig12= 2.44D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 411 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.122 10.633 144.510 4.137 3.768 103.392 228.710 13.799 264.024 16.803 -3.749 187.862 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1280.300S 2017-07-19T09:50:16.000+02:00 -88.08420 -18.74749 -14.04530 -10.01696 -9.97395 -9.93485 -9.92486 -9.92366 -9.91512 -9.89780 -9.89725 -9.88471 -9.88380 -7.68548 -5.70840 -5.70358 -5.69543 -0.96094 -0.87092 -0.73133 -0.72220 -0.71169 -0.66956 -0.65357 -0.63399 -0.58674 -0.54156 -0.52598 -0.51547 -0.48384 -0.45315 -0.44174 -0.43356 -0.41807 -0.40040 -0.38944 -0.38336 -0.37428 -0.36483 -0.36004 -0.34553 -0.34104 -0.33137 -0.31353 -0.30898 -0.30076 -0.29514 -0.28518 -0.28450 -0.25562 -0.24811 -0.22050 -0.21618 -0.20323 -0.02290 -0.01259 -0.00184 0.00531 0.01833 0.07951 0.08115 0.09075 0.09765 0.10795 0.10951 0.11690 0.12466 0.13576 0.14592 0.15339 0.15921 0.16290 0.16860 0.17239 0.17448 0.17814 0.18100 0.18603 0.19266 0.19932 0.21125 0.21862 0.22547 0.22739 0.23399 0.24439 0.26071 0.26384 0.27132 0.27526 0.28478 0.28698 0.29473 0.30309 0.30746 0.31243 0.31368 0.33839 0.35468 0.36328 0.37272 0.39144 0.40960 0.41159 0.41470 0.43645 0.44634 0.46160 0.48045 0.48227 0.49883 0.52283 0.52775 0.54122 0.54426 0.60708 0.64187 0.64606 0.66667 0.71103 0.72517 0.75611 0.76224 0.79396 0.83732 0.84375 0.85988 0.88073 0.90802 0.93237 0.93975 0.94459 0.95634 0.97551 1.01767 1.02486 1.03439 1.05207 1.07687 1.07997 1.08260 1.09787 1.10693 1.13110 1.13950 1.15010 1.16615 1.19296 1.21502 1.28296 1.29610 1.35386 1.42432 1.48746 1.68763 5.14641 5.15583 5.27812 7.43328 22.33392 22.40292 22.49380 22.51556 22.57472 22.60878 22.63140 22.64463 22.66632 22.74715 31.49254 41.54464 191.68376 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 S O N C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.096414 -0.239522 -0.089847 -0.334673 -0.378663 -0.338973 -0.499707 -0.694215 -0.036016 -0.583375 0.269836 -0.622209 -0.490744 0.180039 0.226701 0.218988 0.251832 0.204016 0.193145 0.249130 0.266997 0.209515 0.218453 0.216200 0.246073 0.288759 0.256084 0.222376 0.213768 0.279616 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O N C C C C C C C C C C 0.096414 -0.239522 -0.089847 0.072067 0.092157 0.058189 0.016420 -0.050046 -0.036016 -0.048543 0.269836 0.070019 -0.211127 0.00000 5.45664672e-01 4.84415280e-01 -2.20640543e-01 1.62122317e+02 1.06333051e+01 1.44509798e+02 4.13748016e+00 3.76777518e+00 1.03392233e+02 -13.8441 0.0009 0.0010 0.0024 2.8735 8.4526 21.0633 27.3032 40.0575 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5774 26.9428 40.0491 46.4118 62.5192 65.5874 89.7966 106.7876 156.9952 176.8447 221.9150 224.9077 233.4802 266.6299 289.5429 303.7625 338.2106 360.1287 406.0708 409.3585 493.6323 529.3492 614.4449 621.2296 636.5043 669.3774 695.1201 733.9472 750.8993 788.6444 878.5952 900.1384 927.7390 933.2102 958.0453 983.9861 1022.0549 1058.9016 1070.8382 1072.7763 1106.7083 1113.5335 1175.3990 1197.8516 1245.2202 1254.2306 1266.5764 1280.8188 1289.1268 1292.4151 1335.8628 1344.8725 1362.4162 1383.9599 1389.6716 1391.2194 1426.3447 1452.5504 1462.9248 1463.5647 1468.8269 1475.6340 1476.9152 1480.3061 1487.4928 1616.6874 2143.2704 2965.6584 2972.3912 2975.2808 2982.0336 2982.5799 2999.2079 3012.3690 3034.0474 3041.9035 3042.8313 3071.1542 3075.2253 3076.0986 3081.0717 3095.1478 3120.4317 3425.4022 3.5052 4.2820 2.8029 4.5395 2.6226 2.1178 5.8610 2.4067 3.7201 1.7370 1.4475 2.2708 2.3683 1.7845 4.8947 2.7401 3.3342 2.3870 3.9825 5.0369 5.1534 6.2586 5.5046 10.7410 1.2314 1.3865 3.0737 1.1025 1.1934 1.2455 3.9186 1.7672 1.5006 2.9138 1.9525 1.7429 3.7773 1.3180 2.3384 2.5098 2.0400 2.2988 2.0476 1.8848 1.5671 1.1955 1.2733 1.2067 1.0766 1.2960 1.2650 1.4197 1.3875 2.0985 1.2091 1.2142 1.1014 1.0822 1.0763 1.0584 1.0722 1.0489 1.0555 1.0456 1.0844 8.3367 5.9773 1.0597 1.0626 1.0366 1.0632 1.0375 1.0652 1.0958 1.0591 1.0989 1.0970 1.1006 1.0996 1.0958 1.1025 1.1015 1.1058 1.1601 0.0009 0.0018 0.0026 0.0058 0.0060 0.0054 0.0278 0.0162 0.0540 0.0320 0.0420 0.0677 0.0761 0.0747 0.2418 0.1490 0.2247 0.1824 0.3869 0.4973 0.7399 1.0333 1.2245 2.4423 0.2939 0.3660 0.8750 0.3499 0.3965 0.4564 1.7822 0.8436 0.7610 1.4951 1.0559 0.9943 2.3248 0.8707 1.5798 1.7018 1.4722 1.6794 1.6667 1.5933 1.4317 1.1081 1.2035 1.1664 1.0542 1.2754 1.3300 1.5129 1.5174 2.3681 1.3757 1.3847 1.3202 1.3453 1.3572 1.3358 1.3628 1.3457 1.3565 1.3500 1.4137 12.8380 16.1774 5.4911 5.5314 5.4066 5.5704 5.4380 5.6452 5.8584 5.7441 5.9909 5.9842 6.1160 6.1266 6.1093 6.1665 6.2175 6.3438 8.0202 0.0601 0.0981 0.1546 2.8463 0.1402 0.2473 1.6734 0.0840 0.4238 3.8981 0.9851 0.4292 2.7925 2.8680 16.0166 0.8108 3.4874 13.6612 3.1154 6.7749 1.4727 14.6243 8.3898 10.2998 69.9411 49.8860 53.1113 19.7431 5.5725 2.3878 15.2513 13.9434 1.0810 22.8417 97.8511 20.2544 2.4173 0.6942 10.9098 0.6619 56.9161 8.2760 215.7428 33.8815 7.0761 3.3869 0.4850 19.6230 1.2970 35.2282 12.0945 4.6681 5.9002 103.3753 19.1798 12.6442 28.1271 32.8535 11.8505 10.0155 3.5809 11.6405 6.3005 8.1094 19.7473 256.1162 0.6188 8.0775 43.9464 38.4904 29.8441 32.8515 28.5461 8.7228 20.6241 19.5302 3.2943 49.7594 51.0909 32.7377 35.9857 6.4325 16.0216 64.7601 16 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.02 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