Gaussian 09 GINC-KIMIK2075 CBGUSER 000290492 EM64L-G09RevD.01 12-Apr-2018 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 281.4198609999999 0 1 AuxInfo=1/0/N:14,15,12,13,9,10,11,3,1,2,8,7,6,5,4/E:(3,4)(5,6)(9,10)/CRV:13.1,15.4/rA:31ClClClP4OO1NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s7;s7;s5;s1s9;s2s10;s11;s3s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s8;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26274.inp" -scrdir="/scratch/" chk=000290492.chk nprocshared=4 mem=3GB #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 000290492 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 35 35 35 31 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 3 1 0 0 2 2 0 0 0 0 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 4 4 5 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 12 13 15 5 6 7 8 11 9 10 28 29 12 16 17 13 18 19 14 20 21 22 23 24 25 15 26 27 30 31 1.793 1.7891 1.7999 1.6587 1.478 1.7595 1.7396 1.4514 1.493 1.4879 1.0176 1.0241 1.5327 1.116 1.1198 1.5345 1.1173 1.1197 1.5301 1.1067 1.1064 1.108 1.1052 1.1061 1.1114 1.517 1.1098 1.1189 1.1067 1.1079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 4 4 4 9 4 4 28 7 7 7 12 12 16 7 7 7 13 13 18 5 5 5 14 14 20 1 1 1 9 9 22 2 2 2 10 10 24 11 11 11 15 15 26 3 3 3 14 14 30 4 4 4 4 4 4 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 7 8 7 8 8 11 9 10 10 28 29 29 12 16 17 16 17 17 13 18 19 18 19 19 14 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 15 26 27 26 27 27 14 30 31 30 31 31 110.4041 102.9138 107.7183 117.5521 113.8827 103.382 119.4995 112.6942 113.6379 114.635 120.9783 117.8364 110.6342 107.633 113.1912 111.1941 109.8441 109.3247 105.6208 115.1316 108.0697 108.5625 109.498 109.9765 105.1125 103.514 107.4185 111.6409 111.0355 112.7846 110.163 107.778 108.1007 107.9193 112.3922 112.4721 108.0043 107.6623 107.897 107.7294 112.645 113.3834 107.2953 113.5717 109.8628 107.9886 110.3327 109.2435 105.4966 109.1588 107.146 107.3677 111.9701 112.719 108.2297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 5 5 6 6 8 8 5 5 6 6 7 7 4 4 4 4 4 4 10 10 10 4 4 4 9 9 9 7 7 7 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 11 11 11 26 26 26 27 27 27 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 9 10 9 10 9 10 28 29 28 29 28 29 14 20 21 12 16 17 12 16 17 13 18 19 13 18 19 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 15 26 27 15 26 27 15 26 27 3 30 31 3 30 31 3 30 31 176.6696 -57.0587 51.7572 -53.5942 173.8561 67.9437 -64.606 -165.6492 61.8011 -47.9835 93.4447 -170.7855 -29.3572 60.5083 -158.0634 160.9382 -81.5254 39.3471 142.8916 -95.5286 23.1773 -85.0496 36.5301 155.236 64.3673 -172.8909 -59.3844 -67.2403 55.5014 169.0079 -174.5586 -55.5472 66.6065 61.7987 -179.1899 -57.0362 -53.6636 65.3478 -172.4985 174.6572 55.8224 -66.2737 52.6822 -66.1526 171.7513 -62.3414 178.8238 56.7277 -101.9544 133.9413 19.3601 143.0668 18.9625 -95.6187 18.8657 -105.2386 140.1802 -64.1162 177.4142 55.0967 59.733 -58.7366 178.9458 175.2739 56.8043 -65.5132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 44910 LenC2= 8386 LenP2D= 25480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.74D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 61 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00260 0.00308 0.00368 0.00395 0.00451 0.00512 0.00617 0.00718 0.01031 0.01155 0.01417 0.03739 0.04664 0.04895 0.04987 0.05195 0.05299 0.05417 0.05472 0.05497 0.05769 0.05872 0.05918 0.06049 0.06282 0.08132 0.08726 0.09276 0.09649 0.10023 0.11537 0.11963 0.12073 0.12315 0.12574 0.12995 0.13821 0.14908 0.15078 0.15602 0.15954 0.16136 0.16181 0.16283 0.16886 0.17921 0.19631 0.21236 0.21601 0.21803 0.22345 0.22528 0.23098 0.23228 0.24542 0.25609 0.26436 0.27014 0.27319 0.29228 0.30253 0.30545 0.31166 0.31467 0.31653 0.31942 0.32072 0.32141 0.32482 0.32680 0.32823 0.32941 0.32979 0.33082 0.33140 0.33175 0.33495 0.34265 0.35325 0.35946 0.38585 0.39019 0.41611 0.43888 0.45466 0.56360 RFO step: Lambda=-7.38407883D-08. 1 2 3 0.00181059 0.00000174 0.00000000 0.00000064 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 3.58240 3.57259 3.59215 3.29660 3.02275 3.30178 3.23999 2.82154 2.80330 2.80287 1.92597 1.92590 2.90063 2.08857 2.08447 2.91159 2.08741 2.08550 2.89531 2.09057 2.08532 2.07558 2.07885 2.07946 2.07872 2.88853 2.09215 2.09574 2.07780 2.07628 1.97733 1.68634 1.92703 2.12501 1.92705 1.80108 2.06221 2.10344 2.06240 2.05876 2.12969 2.06757 2.05690 1.90985 1.91056 1.93751 1.92536 1.90588 1.87454 1.94431 1.89518 1.91127 1.92280 1.91101 1.87801 1.90103 1.91242 1.85763 1.92551 1.93815 1.92765 1.90149 1.85099 1.84829 1.93812 1.97149 1.94664 1.90007 1.84596 1.85712 1.96724 1.95726 1.92915 1.99701 1.89376 1.90005 1.91345 1.88675 1.86867 1.92801 1.82828 1.83563 1.96155 1.96986 1.93104 0.44808 2.69630 -1.72357 -0.58530 2.92455 1.55592 -1.21742 -2.55435 0.95550 -0.89089 1.98859 -3.09108 -0.21160 0.89515 -2.50856 -2.17469 -0.06690 2.01762 1.71713 -2.45411 -0.38768 -1.79197 0.31997 2.38640 1.36201 -2.80064 -0.75455 -1.42085 0.69969 2.74578 -3.08807 -1.05567 1.14635 1.09218 3.12458 -0.95659 -0.96409 1.06830 -3.01287 3.09119 1.04880 -1.14176 0.98680 -1.05559 3.03703 -1.07528 -3.11768 0.97495 -1.04920 3.09147 1.06351 3.13425 0.99174 -1.03623 0.99102 -1.15150 3.10372 -1.13561 3.11257 0.91386 0.99620 -1.03881 3.04567 3.02755 0.99254 -1.20617 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00002 -0.00003 -0.00006 0.00001 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0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00006 0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00004 -0.00001 -0.00003 0.00001 -0.00004 0.00003 0.00010 -0.00015 0.00004 -0.00009 0.00011 0.00004 0.00002 0.00004 -0.00003 -0.00007 0.00002 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00004 0.00001 0.00014 -0.00004 -0.00002 -0.00001 -0.00010 0.00004 0.00002 -0.00006 0.00000 -0.00002 0.00003 0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00007 -0.00001 -0.00008 0.00001 0.00005 0.00002 0.00001 -0.00002 0.00062 0.00063 0.00060 0.00062 0.00063 0.00067 0.00068 0.00063 0.00064 -0.00039 -0.00010 -0.00042 -0.00013 -0.00036 -0.00007 -0.00019 -0.00014 -0.00013 -0.00027 -0.00032 -0.00029 -0.00032 -0.00037 -0.00034 -0.00021 -0.00020 -0.00019 -0.00022 -0.00020 -0.00019 0.00026 0.00018 0.00021 0.00024 0.00017 0.00020 0.00025 0.00017 0.00021 -0.00025 -0.00026 -0.00025 -0.00025 -0.00026 -0.00025 -0.00024 -0.00025 -0.00024 -0.00041 -0.00033 -0.00032 -0.00044 -0.00037 -0.00035 -0.00041 -0.00034 -0.00032 0.00029 0.00032 0.00031 0.00024 0.00026 0.00026 0.00024 0.00026 0.00026 -0.00007 0.00001 -0.00012 -0.00008 0.00002 0.00007 -0.00005 -0.00014 -0.00014 0.00003 0.00003 -0.00002 0.00002 0.00001 -0.00007 0.00001 0.00004 -0.00001 -0.00001 -0.00003 0.00005 0.00004 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00004 0.00000 0.00003 0.00020 -0.00004 0.00009 -0.00026 -0.00003 0.00005 0.00003 0.00013 -0.00028 0.00007 0.00009 0.00002 0.00000 -0.00025 -0.00001 0.00003 0.00013 0.00001 0.00009 0.00000 0.00002 -0.00011 0.00008 0.00006 -0.00006 -0.00031 0.00003 0.00026 -0.00006 0.00013 -0.00005 0.00016 0.00005 0.00001 0.00010 -0.00016 -0.00014 -0.00007 -0.00002 -0.00001 0.00004 0.00002 0.00004 0.00005 -0.00008 0.00011 0.00010 -0.00017 0.00000 0.00007 0.00004 0.00007 -0.00001 -0.00025 0.00011 0.00094 0.00070 0.00076 0.00134 0.00156 0.00143 0.00165 0.00125 0.00147 -0.00119 -0.00068 -0.00150 -0.00099 -0.00119 -0.00068 -0.00193 -0.00218 -0.00207 0.00018 0.00019 0.00031 -0.00011 -0.00011 0.00002 -0.00033 -0.00021 -0.00033 -0.00013 -0.00001 -0.00014 -0.00062 -0.00041 -0.00064 -0.00053 -0.00032 -0.00055 -0.00073 -0.00051 -0.00074 0.00088 0.00093 0.00083 0.00080 0.00085 0.00075 0.00079 0.00084 0.00074 0.00031 0.00022 0.00020 0.00051 0.00041 0.00040 0.00052 0.00043 0.00042 -0.00013 -0.00022 -0.00015 -0.00013 -0.00022 -0.00015 -0.00018 -0.00027 -0.00020 -0.00005 0.00002 -0.00010 -0.00007 -0.00001 0.00013 -0.00003 -0.00017 -0.00010 0.00004 0.00002 -0.00002 0.00002 0.00000 -0.00007 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00002 -0.00001 0.00000 0.00000 0.00004 0.00000 -0.00004 -0.00001 0.00002 0.00023 0.00000 0.00008 -0.00029 -0.00002 0.00001 0.00006 0.00023 -0.00043 0.00012 0.00000 0.00013 0.00004 -0.00022 0.00003 0.00001 0.00006 0.00003 0.00012 0.00002 0.00001 -0.00009 0.00009 0.00002 -0.00005 -0.00017 -0.00001 0.00024 -0.00007 0.00002 -0.00001 0.00018 -0.00001 0.00001 0.00008 -0.00012 -0.00012 -0.00005 -0.00004 0.00000 0.00006 -0.00003 0.00005 0.00005 -0.00009 0.00012 0.00004 -0.00010 -0.00001 0.00000 0.00005 0.00012 0.00000 -0.00024 0.00009 0.00156 0.00133 0.00136 0.00196 0.00220 0.00210 0.00233 0.00188 0.00211 -0.00159 -0.00078 -0.00192 -0.00112 -0.00155 -0.00075 -0.00213 -0.00232 -0.00220 -0.00008 -0.00014 0.00003 -0.00043 -0.00048 -0.00032 -0.00055 -0.00041 -0.00052 -0.00035 -0.00022 -0.00033 -0.00036 -0.00022 -0.00042 -0.00029 -0.00015 -0.00035 -0.00048 -0.00034 -0.00054 0.00063 0.00068 0.00058 0.00054 0.00059 0.00050 0.00055 0.00059 0.00050 -0.00009 -0.00012 -0.00011 0.00007 0.00004 0.00005 0.00011 0.00009 0.00009 0.00016 0.00009 0.00016 0.00011 0.00004 0.00011 0.00006 -0.00001 0.00006 3.58235 3.57261 3.59205 3.29653 3.02274 3.30191 3.23996 2.82138 2.80320 2.80290 1.92600 1.92588 2.90065 2.08857 2.08440 2.91161 2.08743 2.08550 2.89529 2.09055 2.08537 2.07560 2.07884 2.07945 2.07872 2.88857 2.09215 2.09570 2.07780 2.07630 1.97755 1.68634 1.92711 2.12472 1.92704 1.80109 2.06227 2.10367 2.06197 2.05887 2.12969 2.06771 2.05694 1.90962 1.91059 1.93752 1.92541 1.90591 1.87466 1.94433 1.89518 1.91118 1.92289 1.91103 1.87796 1.90086 1.91241 1.85787 1.92544 1.93818 1.92764 1.90167 1.85098 1.84830 1.93819 1.97137 1.94652 1.90002 1.84592 1.85712 1.96730 1.95723 1.92920 1.99706 1.89367 1.90017 1.91349 1.88665 1.86865 1.92801 1.82834 1.83576 1.96156 1.96962 1.93113 0.44965 2.69762 -1.72221 -0.58333 2.92675 1.55802 -1.21508 -2.55248 0.95761 -0.89247 1.98781 -3.09300 -0.21272 0.89360 -2.50931 -2.17682 -0.06922 2.01542 1.71705 -2.45425 -0.38766 -1.79240 0.31949 2.38608 1.36146 -2.80106 -0.75508 -1.42119 0.69948 2.74546 -3.08843 -1.05590 1.14593 1.09189 3.12443 -0.95694 -0.96457 1.06796 -3.01340 3.09182 1.04947 -1.14118 0.98735 -1.05500 3.03753 -1.07474 -3.11709 0.97545 -1.04929 3.09136 1.06339 3.13432 0.99178 -1.03618 0.99113 -1.15141 3.10382 -1.13545 3.11266 0.91401 0.99631 -1.03876 3.04578 3.02761 0.99253 -1.20611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000014 0.005752 0.001810 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.827775e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 4 4 5 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 12 13 15 5 6 7 8 11 9 10 28 29 12 16 17 13 18 19 14 20 21 22 23 24 25 15 26 27 30 31 1.8957 1.8905 1.9009 1.7445 1.5996 1.7472 1.7145 1.4931 1.4834 1.4832 1.0192 1.0191 1.5349 1.1052 1.1031 1.5407 1.1046 1.1036 1.5321 1.1063 1.1035 1.0983 1.1001 1.1004 1.1 1.5285 1.1071 1.109 1.0995 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 7 4 4 4 9 4 4 28 7 7 7 12 12 16 7 7 7 13 13 18 5 5 5 14 14 20 1 1 1 9 9 22 2 2 2 10 10 24 11 11 11 15 15 26 3 3 3 14 14 30 4 4 4 4 4 4 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 7 8 7 8 8 11 9 10 10 28 29 29 12 16 17 16 17 17 13 18 19 18 19 19 14 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 15 26 27 26 27 27 14 30 31 30 31 31 113.2924 96.6202 110.4106 121.754 110.4121 103.1944 118.1557 120.5181 118.1669 117.9581 122.0223 118.4633 117.8516 109.4261 109.467 111.0113 110.3149 109.1991 107.4033 111.4005 108.5857 109.5077 110.1682 109.4929 107.6021 108.9207 109.5734 106.4345 110.3236 111.048 110.4462 108.9474 106.054 105.8992 111.0459 112.9583 111.5345 108.866 105.7655 106.4051 112.7145 112.1426 110.5324 114.4204 108.5044 108.8648 109.6326 108.1028 107.0667 110.4668 104.753 105.174 112.3888 112.8648 110.6402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 8 5 5 6 6 8 8 5 5 6 6 7 7 4 4 4 4 4 4 10 10 10 4 4 4 9 9 9 7 7 7 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 11 11 11 26 26 26 27 27 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 11 11 11 9 10 9 10 9 10 28 29 28 29 28 29 14 20 21 12 16 17 12 16 17 13 18 19 13 18 19 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 15 26 27 15 26 27 15 26 27 3 30 31 3 30 31 3 30 25.6733 154.4864 -98.7533 -33.535 167.5646 89.1476 -69.7528 -146.3537 54.7459 -51.0441 113.9377 -177.1057 -12.1239 51.2884 -143.7298 -124.6008 -3.8332 115.601 98.3844 -140.6104 -22.2126 -102.6723 18.3329 136.7308 78.0371 -160.465 -43.2327 -81.4085 40.0894 157.3217 -176.9331 -60.4855 65.6809 62.5774 179.025 -54.8086 -55.2385 61.2092 -172.6245 177.1124 60.0917 -65.4181 56.5396 -60.4811 174.0091 -61.6092 -178.6298 55.8604 -60.1145 177.1283 60.9344 179.5794 56.8223 -59.3717 56.7813 -65.9758 177.8302 -65.0658 178.3369 52.3601 57.0781 -59.5192 174.5039 173.4657 56.8684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.4198609999999 AuxInfo=1/0/N:14,15,12,13,9,10,11,3,1,2,8,7,6,5,4/E:(3,4)(5,6)(9,10)/CRV:13.1,15.4/rA:31ClClClP4OO1NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s7;s7;s5;s1s9;s2s10;s11;s3s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s8;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.648547 0.000000 4.150984 8.708727 0.000000 5.277239 4.907712 5.414586 0.000000 5.023601 6.435334 4.353570 1.658716 0.000000 5.936379 4.852468 6.652189 1.478037 2.577869 0.000000 4.023561 4.078401 4.870229 1.759530 2.674284 2.772441 0.000000 6.585391 5.186079 5.995644 1.739645 2.744828 2.700554 2.745757 0.000000 2.691092 4.702109 4.536807 2.711442 3.031746 3.372600 1.492973 4.095816 0.000000 4.810364 2.687227 6.100645 2.722010 4.036060 3.359103 1.487933 3.186346 2.508958 0.000000 4.989283 7.129861 3.189403 2.688630 1.451375 3.918331 3.136098 3.190100 3.499717 4.512177 0.000000 1.792966 5.369483 3.824412 3.936955 4.001975 4.837137 2.442213 5.012439 1.532686 3.203946 3.932468 0.000000 5.445031 1.789063 7.348778 3.268848 4.741186 3.202638 2.551052 3.948659 3.152969 1.534467 5.562230 4.151243 0.000000 4.935730 8.336863 2.708025 3.905421 2.342170 4.882979 4.274585 4.661497 4.149811 5.738243 1.530143 4.404399 6.694351 0.000000 3.839387 8.448795 1.799921 4.633255 3.296682 5.612400 4.455635 5.594455 3.905344 5.882184 2.549373 3.727269 6.867688 1.517041 0.000000 2.893012 4.257829 5.549825 3.290455 3.848665 3.516321 2.187833 4.745730 1.115976 2.677310 4.532227 2.180778 2.777306 5.120910 4.830502 0.000000 2.810618 5.636965 4.231737 2.692267 2.459740 3.246493 2.166056 4.263703 1.119814 3.438662 3.047912 2.176935 3.965176 3.391214 3.198466 1.781121 0.000000 4.456690 2.800332 6.041974 3.684515 4.784503 4.403351 2.119777 4.121231 2.715308 1.117251 5.037891 2.877386 2.178823 6.165450 6.063356 2.833487 3.796714 0.000000 5.749001 2.898036 6.441898 2.912731 4.305081 3.664516 2.127990 2.711066 3.446876 1.119681 4.654686 4.038261 2.186826 6.043757 6.371595 3.761140 4.273814 1.776014 0.000000 6.053287 7.576346 3.810950 3.083338 2.071926 4.301332 3.802739 3.002830 4.447930 5.018840 1.106685 4.889022 6.095991 2.186724 3.423128 5.463608 4.082334 5.612810 4.921919 0.000000 4.399475 6.613662 2.745064 2.829740 2.124825 4.218535 2.637766 3.255845 3.035088 3.929756 1.106361 3.146319 5.170825 2.208297 2.621101 4.139180 2.893513 4.262238 4.089039 1.814625 0.000000 2.382600 6.040335 2.855273 4.002341 3.799339 5.146015 2.686716 4.836888 2.206944 3.624145 3.339333 1.107988 4.820836 3.794767 3.112199 3.122113 2.582685 3.354183 4.220107 4.227910 2.417931 0.000000 2.378140 4.844156 4.599879 4.482152 4.848951 5.353166 2.776511 5.357178 2.205792 3.006760 4.778706 1.105193 3.956693 5.408728 4.760350 2.534886 3.115839 2.319463 3.814891 5.634890 3.883287 1.790552 0.000000 4.890540 2.374986 7.349844 3.648166 4.902034 3.415981 2.834010 4.696676 2.875674 2.210231 5.793589 3.908327 1.106133 6.725433 6.731846 2.143872 3.631467 2.593466 3.128360 6.482419 5.428053 4.765249 3.773986 0.000000 6.169401 2.376316 7.770223 2.991896 4.566336 2.546935 2.923750 3.592058 3.672506 2.223377 5.572833 4.893630 1.111376 6.735614 7.125413 3.366143 4.251524 3.129141 2.555510 5.993776 5.383444 5.476750 4.873131 1.785956 0.000000 5.875756 9.257373 2.899485 4.741262 3.189250 5.751127 5.203040 5.206579 5.204192 6.625237 2.174143 5.349545 7.653845 1.109784 2.168647 6.204827 4.493190 7.044460 6.806688 2.329730 2.853932 4.609487 6.309305 7.758940 7.660570 0.000000 5.264979 8.518300 3.704078 3.922942 2.279441 4.587190 4.581362 4.886754 4.355278 6.055391 2.156595 4.893550 6.790349 1.118949 2.161572 5.175613 3.411003 6.601721 6.430507 2.753385 3.024868 4.496353 5.945212 6.734648 6.702897 1.774045 0.000000 6.661877 5.728152 5.535233 2.425768 3.012549 3.620179 3.058319 1.017630 4.399412 3.557123 2.967558 5.037866 4.598543 4.481299 5.403200 5.201169 4.589104 4.302784 2.972815 2.583668 2.898979 4.654306 5.361143 5.358371 4.416032 4.878474 4.912952 0.000000 7.516271 5.672149 6.837193 2.395577 3.301701 2.905917 3.676519 1.024056 4.977539 4.009474 3.864343 5.991345 4.523435 5.251969 6.339150 5.543292 5.055211 5.002613 3.465874 3.495049 4.122703 5.835614 6.349727 5.299685 3.946048 5.702139 5.343513 1.678911 0.000000 4.317041 9.428895 2.374627 5.590990 4.163589 6.439803 5.484351 6.610445 4.792609 6.914946 3.516051 4.584716 7.822189 2.186845 1.106657 5.612250 3.987336 7.079890 7.449590 4.297246 3.710802 4.048278 5.624564 7.596773 8.062868 2.528774 2.504285 6.441673 7.300705 0.000000 2.841547 7.683686 2.378618 4.263294 3.175155 5.129967 3.851609 5.466549 3.018197 5.236236 2.812218 2.871002 6.105289 2.197103 1.107949 3.847179 2.302338 5.369603 5.882717 3.861533 2.703906 2.525948 3.953661 5.848181 6.437377 3.112162 2.572713 5.419996 6.270097 1.794260 0.000000 0.4765711 0.2210696 0.1709847 -18.73516 -14.03655 -14.01898 -9.97403 -9.96217 -9.96092 -9.95878 -9.95418 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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 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 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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|31 H 1S|2S 0.74381 1.22406 0.97376 1.01201 1.08162 0.92377 1.79995 1.79307 1.79551 0.22766 0.22813 0.22789 0.88649 0.79985 0.83162 0.89978 0.76058 0.80144 0.74381 1.22406 0.97370 1.01212 1.08087 0.92287 1.78548 1.80286 1.80028 0.22858 0.22751 0.22760 0.70535 0.92288 0.89107 0.59351 0.95921 0.91045 0.74381 1.22407 0.97366 1.01226 1.08023 0.92249 1.80270 1.80035 1.78556 0.22759 0.22769 0.22859 0.91954 0.89071 0.70641 0.97081 0.92523 0.58564 0.74218 1.22740 0.95305 1.02766 1.01404 0.20674 1.83010 1.83145 1.83316 0.16530 0.16536 0.16482 0.56774 0.58251 0.59589 0.25895 0.30335 0.17247 1.13233 0.85941 0.92847 0.96369 1.03763 1.28648 1.12555 0.29434 0.49382 0.38592 1.13251 0.85915 0.95415 0.99559 1.16709 1.17629 1.06248 0.44757 0.44624 0.35521 1.15942 0.83089 0.81365 0.84508 0.97583 0.91707 1.12131 0.23188 0.19838 0.40192 1.15919 0.83131 0.81153 0.83337 1.18704 0.97184 0.96372 0.58415 0.29070 0.27837 1.17435 0.81419 0.72988 0.62778 0.94736 0.80524 0.86973 0.19648 0.01405 0.10976 1.17436 0.81419 0.73196 0.62310 0.75458 0.96523 0.89872 0.04814 0.19254 0.12296 1.17440 0.81416 0.74768 0.61688 0.84907 0.94716 0.79502 0.07504 0.17331 0.07352 1.17438 0.81407 0.73089 0.77569 0.94255 0.80636 0.87675 0.28878 0.09466 0.13189 1.17435 0.81418 0.73184 0.76329 0.73625 0.98485 0.91653 0.04882 0.30967 0.13415 1.17427 0.81423 0.72665 0.60415 0.88891 0.85912 0.92527 0.10265 0.02490 0.24440 1.17436 0.81411 0.73024 0.78390 0.98195 0.88968 0.75729 0.31508 0.11435 0.07790 0.50973 0.24542 0.50482 0.23220 0.50773 0.25911 0.50278 0.22491 0.51673 0.26322 0.51065 0.25151 0.50496 0.21226 0.51118 0.20749 0.51051 0.22820 0.50200 0.18372 0.50904 0.26225 0.49995 0.24432 0.49218 0.17607 0.48365 0.16820 0.50927 0.20466 0.50807 0.21571 2.7957 -1.3661 -2.9519 4.2891 -128.2208 -124.7916 -122.9463 -8.8442 3.7085 12.5618 -2.9012 0.5279 2.3733 -8.8442 3.7085 12.5618 105.6980 -107.5006 31.5912 -6.8498 -21.2847 39.0641 -0.8576 -13.1493 -21.4938 12.0326 -5075.0449 -2377.6690 -649.1479 -446.1629 297.0073 -422.2590 89.5297 231.3768 49.7723 -1227.2009 -925.2087 -517.2012 46.1497 96.4922 -158.4432 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 0 281.4198609999999 AuxInfo=1/0/N:14,15,12,13,9,10,11,3,1,2,8,7,6,5,4/E:(3,4)(5,6)(9,10)/CRV:13.1,15.4/rA:31ClClClP4OO1NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s7;s7;s5;s1s9;s2s10;s11;s3s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s8;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.306680 0.000000 5.485843 10.435403 0.000000 5.240759 5.122786 5.686762 0.000000 4.449511 6.611091 3.955925 1.744486 0.000000 6.341480 5.273697 6.408081 1.599570 2.794398 0.000000 4.143879 4.158820 6.302393 1.747225 2.607454 2.924566 0.000000 6.316097 5.354631 6.431424 1.714530 2.840603 2.722360 2.712925 0.000000 2.799907 4.919641 5.886905 2.808166 2.871074 3.821343 1.483444 4.041571 0.000000 5.083936 2.798533 7.762119 2.774764 4.018990 3.625937 1.483213 3.167772 2.542363 0.000000 5.425296 7.789475 3.318571 2.780416 1.493097 3.146603 3.986730 3.773973 4.151966 5.363814 0.000000 1.895726 5.976869 5.405014 3.646614 3.182725 4.963775 2.463998 4.512967 1.534946 3.446207 4.492300 0.000000 5.904054 1.890532 8.640934 3.428161 4.838006 3.609086 2.498307 4.085423 3.274998 1.540748 5.972711 4.538707 0.000000 5.040470 8.473827 2.825205 3.861518 2.461774 4.079947 4.672613 5.136658 4.352651 6.115902 1.532131 4.651758 6.592166 0.000000 4.226681 9.058833 1.900886 4.646176 2.997689 5.250698 5.054625 5.812826 4.420658 6.533041 2.572998 4.243347 7.216632 1.528545 0.000000 2.999924 4.435954 6.868476 3.643914 3.939610 4.436553 2.124837 4.835751 1.105226 2.588124 5.164100 2.180719 2.983982 5.247844 5.306893 0.000000 2.913154 5.602926 5.306945 2.847455 2.564823 3.562044 2.142602 4.368445 1.103053 3.371699 3.548581 2.164801 3.818666 3.474829 3.653563 1.779754 0.000000 4.753658 2.940352 8.133516 3.685695 4.654762 4.670827 2.112926 4.009460 2.668095 1.104611 6.082167 3.241778 2.183494 6.716394 6.913884 2.457188 3.684508 0.000000 5.906444 2.977393 8.076802 2.878114 4.279756 3.751730 2.123925 2.640872 3.435502 1.103597 5.587608 4.128621 2.174080 6.564408 7.043789 3.646702 4.230154 1.781960 0.000000 6.257789 7.618840 4.283497 2.733542 2.135400 2.539717 4.218224 3.703803 4.607257 5.447703 1.106280 5.225058 5.835123 2.179146 3.520631 5.532179 3.992532 6.309298 5.601538 0.000000 5.922385 8.542492 2.869757 3.435341 2.092691 3.965614 4.669047 3.996166 4.905635 6.016720 1.103505 4.972735 6.788220 2.186227 2.825398 5.974283 4.427781 6.691166 6.101652 1.815071 0.000000 2.439624 6.635950 4.503832 3.414562 2.559297 4.831346 2.732171 4.138688 2.184789 3.921827 3.801759 1.098349 5.115949 4.084526 3.601057 3.098406 2.522141 3.911393 4.397025 4.654375 4.100366 0.000000 2.438555 5.745382 6.282503 4.198121 4.007116 5.596058 2.802675 4.745156 2.209868 3.356198 5.403752 1.100079 4.593014 5.702067 5.276506 2.530251 3.101295 2.847454 3.940603 6.100045 5.801561 1.817571 0.000000 5.483979 2.432172 8.620442 3.885126 5.038272 3.986522 2.797114 4.866444 3.059576 2.212270 6.117885 4.424704 1.100401 6.483628 7.040291 2.486576 3.472941 2.564055 3.109857 6.037026 7.026285 5.144332 4.577729 0.000000 6.544573 2.441068 8.608046 3.158971 4.730565 2.904615 2.829722 3.811848 3.787099 2.204891 5.670687 5.135080 1.100012 6.382259 7.219084 3.706616 4.102742 3.110060 2.515924 5.339600 6.502448 5.545966 5.337260 1.808317 0.000000 6.054254 9.373391 2.969945 4.710638 3.415408 4.675480 5.691644 5.899207 5.430364 7.105652 2.156350 5.755214 7.491795 1.107119 2.167795 6.294206 4.516096 7.762138 7.509526 2.475695 2.545609 5.161125 6.805020 7.384655 7.176669 0.000000 4.799459 7.895375 3.801766 3.755423 2.701125 3.764851 4.367058 5.272619 3.915097 5.741948 2.162440 4.501964 6.006102 1.109018 2.149380 4.655270 2.897693 6.344255 6.326257 2.498729 3.090727 4.189715 5.577447 5.759777 5.805008 1.782224 0.000000 6.178278 5.702101 6.409080 2.414845 3.137190 3.673363 2.973936 1.019181 4.199868 3.378548 4.194198 4.334615 4.568627 5.530967 5.968468 5.016689 4.677664 3.990293 2.771563 4.345480 4.235361 3.881113 4.401051 5.349485 4.498983 6.345314 5.772568 0.000000 7.294613 5.698946 6.985195 2.375672 3.543012 2.833905 3.592932 1.019141 4.951370 3.889365 4.176874 5.514323 4.567160 5.618234 6.458180 5.704542 5.191500 4.804484 3.241262 3.871114 4.334340 5.122332 5.759189 5.418127 4.085046 6.243059 5.777337 1.745822 0.000000 4.379857 9.681104 2.426275 5.546259 3.985888 6.026050 5.815130 6.824592 4.979903 7.266122 3.532068 4.819020 7.838359 2.196750 1.099526 5.722654 4.123317 7.587700 7.878602 4.360516 3.847514 4.337242 5.865173 7.524792 7.874801 2.534695 2.495248 7.007253 7.475265 0.000000 3.240843 8.410435 2.431855 4.268696 2.658886 5.148534 4.362565 5.389961 3.619510 5.813265 2.819298 3.215685 6.629444 2.201991 1.098722 4.516636 3.028273 6.070684 6.354702 3.843831 3.107897 2.572982 4.222496 6.461695 6.774868 3.103370 2.581717 5.427278 6.162257 1.807716 0.000000 0.5054821 0.1783063 0.1432132 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 44910 LenC2= 8211 LenP2D= 24740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.46D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 195 195 196 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2256.21428292286 -2256.08221635408 0.132066568780 -2256.45365874167 -0.371442387594 -2256.57020278904 -0.116544047362 -2256.65674785371 -0.086545064677 -2256.65825371782 -0.001505864107 -2256.65890079003 -0.000647072206 -2256.65898950747 -0.000088717443 -2256.65899405264 -0.000004545169 -2256.65910023642 -0.000106183780 -2256.65909869050 0.000001545917 -2256.65910086389 -0.000002173389 -2256.65910085008 0.000000013817 -2256.65910089685 -0.000000046774 -2256.65910089849 -0.000000001639 -2256.65910089858 -0.000000000090 -2256.65910089857 0.000000000013 -2256.65910090 17 2.250121407930e+03 -8.602682857801e+03 2.465012071075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09992690e+00 -5.37454528e-01 -1.16137601e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 17 15 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013008151 0.028869651 0.018732769 -0.035332615 0.004848662 -0.010533600 0.000779987 0.017944669 -0.031852541 0.010211369 0.021201507 -0.099694157 0.017497569 0.006472663 0.012266885 -0.048317660 -0.048102451 0.103292538 -0.002581394 -0.001721380 0.009126777 0.003498623 -0.004927548 -0.000033164 0.002982316 0.003144741 -0.000183500 0.000277770 0.003709193 -0.020153983 0.015216173 -0.004657680 -0.001982287 -0.009472984 -0.017390803 -0.020753326 0.024799679 -0.010125241 0.019939697 0.013424336 -0.009017647 0.002477307 0.002700353 -0.003985712 0.032223212 0.002503370 -0.001804188 -0.004416781 -0.007773113 -0.000453500 -0.006865918 0.001361405 -0.005179300 0.004457443 0.001773885 0.004082299 0.008715204 0.000768239 0.001814570 -0.003176199 0.000781086 -0.000736113 -0.000839612 -0.002597859 -0.000747605 0.004679840 0.001362211 -0.001214675 0.002438739 -0.000379027 -0.000827546 -0.003380698 0.002066949 0.006101169 -0.004769837 -0.000715471 0.004307294 0.000074167 -0.002621612 0.002423316 -0.007083407 -0.000828841 0.007452690 -0.004831041 -0.005275048 0.001959575 0.005723547 -0.003026903 -0.001740044 -0.001618213 0.003909055 -0.001700567 -0.001979864 0.103292538 0.019441151 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2256.70467209705 -2256.70499804806 -0.000325951010 -2256.70498333337 0.000014714686 -2256.70500131569 -0.000017982315 -2256.70553597026 -0.000534654573 -2256.70553577815 0.000000192108 -2256.70553644506 -0.000000666905 -2256.70553725903 -0.000000813978 -2256.70553741740 -0.000000158368 -2256.70553742007 -0.000000002664 -2256.70553742068 -0.000000000617 -2256.70553742074 -0.000000000054 -2256.70553742075 -0.000000000016 -2256.70553742 13 2.249141810380e+03 -8.462861934413e+03 2.396013164617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.01501 0.01148 -0.07264 -0.10676 0.00589 -0.15058 0.02740 0.02966 0.07893 0.00217 -0.00143 -0.00218 0.00278 0.00492 -0.00335 -0.00071 0.00160 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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|31 H 1S|2S 0.74383 1.22404 0.97392 1.01247 1.08086 0.93011 1.79855 1.79081 1.79802 0.22813 0.22871 0.22814 0.86443 0.76614 0.85810 0.90007 0.75381 0.88955 0.74383 1.22404 0.97394 1.01243 1.08146 0.92861 1.78181 1.80295 1.80264 0.22933 0.22777 0.22778 0.65277 0.92075 0.91672 0.56607 0.98150 0.98629 0.74382 1.22405 0.97382 1.01266 1.07873 0.93077 1.79494 1.80241 1.79017 0.22853 0.22789 0.22884 0.81740 0.91263 0.75739 0.83737 0.99178 0.73440 0.74220 1.22740 0.95300 1.02846 1.02959 0.20589 1.82849 1.83058 1.83106 0.16599 0.16509 0.16537 0.54178 0.57326 0.57378 0.32581 0.18572 0.24407 1.13242 0.85941 0.93381 0.96073 0.95593 1.15215 1.29354 0.27412 0.45570 0.52480 1.13271 0.85906 0.96366 1.00515 1.17986 1.04859 1.08726 0.48946 0.40826 0.43740 1.15926 0.83117 0.80168 0.79505 0.91672 0.94394 1.19076 0.17589 0.23832 0.47926 1.15911 0.83144 0.80551 0.81707 1.19385 0.98163 0.97052 0.58501 0.28316 0.30525 1.17435 0.81423 0.73790 0.60287 0.94532 0.79728 0.88171 0.15938 0.03755 0.11616 1.17436 0.81423 0.73627 0.61089 0.74973 0.96309 0.91011 0.05935 0.19786 0.10973 1.17444 0.81421 0.74709 0.62301 0.73114 0.89049 0.95110 0.03170 0.11828 0.16583 1.17452 0.81405 0.74045 0.76298 0.91602 0.77304 0.88230 0.24733 0.11331 0.15094 1.17449 0.81410 0.73858 0.75862 0.67577 0.97647 0.92687 0.07655 0.26437 0.14993 1.17429 0.81426 0.73012 0.59131 0.91566 0.86411 0.89100 0.14793 0.07009 0.15158 1.17447 0.81411 0.73479 0.77431 0.86624 0.92597 0.78544 0.19814 0.14083 0.15528 0.51289 0.24790 0.51128 0.23778 0.51165 0.24252 0.50948 0.22494 0.50987 0.24157 0.51179 0.25390 0.50765 0.19288 0.51128 0.22251 0.51126 0.22689 0.50734 0.19305 0.50724 0.25956 0.50707 0.27086 0.48466 0.16532 0.48129 0.15536 0.51157 0.21504 0.50964 0.19954 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 Cl Cl Cl P O O N N C C C C C C C H H H H H H H H H H H H H H H H -0.069686 -0.060686 -0.087604 1.382478 -0.542621 -0.611394 -0.532045 -0.932560 -0.266764 -0.325603 -0.247294 -0.574935 -0.555761 -0.350352 -0.569579 0.239208 0.250946 0.245828 0.265586 0.248560 0.234303 0.299471 0.266206 0.261852 0.299605 0.233195 0.222074 0.350022 0.363349 0.273389 0.290813 0.00000 -1.47376964e-01 -2.81980180e-01 -6.90708011e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3746 -0.7167 -1.7556 1.9329 -139.9224 -130.4915 -113.3756 -9.3173 14.3878 9.4201 -11.9926 -2.5617 14.5542 -9.3173 14.3878 9.4201 -12.1439 -51.7766 46.7363 -21.8380 -12.5268 45.1734 -28.2820 -18.0413 -7.6423 1.5002 -6956.6260 -2385.6689 -670.2601 -561.4374 763.8239 -416.6246 33.9829 501.1200 0.1791 -1375.3681 -1177.2438 -458.9661 37.4022 187.4590 -127.6651 0 -2256.7055374 6.978E-9 1.94E-5 -8.9161696,-1.9045585,10.8207281,-6.9271738,10.6969678,7.0036037 C01 [X(C7H16Cl3N2O2P1)] -0.147377 -0.2819802 -0.690708 @ -0.000008529 0.000002444 -0.000001516 -0.000005530 -0.000007187 -0.000005939 -0.000011639 -0.000007699 0.000011501 0.000043724 -0.000054020 -0.000018371 0.000045337 -0.000017740 0.000019041 -0.000038422 0.000011390 -0.000005552 -0.000003171 0.000081602 -0.000005142 0.000010486 -0.000003426 0.000025500 -0.000016803 -0.000033147 0.000019863 -0.000022471 -0.000016336 0.000032929 -0.000011857 0.000003600 -0.000021583 0.000010504 -0.000001432 0.000015463 0.000021950 -0.000005480 -0.000001333 -0.000063936 0.000002094 -0.000009692 0.000047206 0.000031104 -0.000000699 0.000000519 -0.000014853 0.000003326 -0.000017372 -0.000003904 -0.000010544 -0.000006598 0.000010213 -0.000004823 0.000011879 0.000013175 0.000004371 0.000008313 0.000022899 -0.000002345 0.000010901 0.000002758 -0.000014660 0.000000711 0.000009548 -0.000013970 0.000000332 -0.000010261 0.000008848 -0.000002375 -0.000010897 0.000000278 -0.000001171 -0.000001924 -0.000000814 -0.000003813 -0.000010555 -0.000005776 0.000020800 0.000002936 -0.000006560 -0.000009949 0.000011595 -0.000014140 0.000010307 0.000017112 -0.000010480 -0.000002887 -0.000008682 0.000002791 -0.000016448 -0.000014929 0.000010031 281.4198609999999 AuxInfo=1/0/N:14,15,12,13,9,10,11,3,1,2,8,7,6,5,4/E:(3,4)(5,6)(9,10)/CRV:13.1,15.4/rA:31ClClClP4OO1NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s7;s7;s5;s1s9;s2s10;s11;s3s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s8;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000290492 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C7H16Cl3N2O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.4198609999999 0 1 AuxInfo=1/0/N:14,15,12,13,9,10,11,3,1,2,8,7,6,5,4/E:(3,4)(5,6)(9,10)/CRV:13.1,15.4/rA:31ClClClP4OO1NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s7;s7;s5;s1s9;s2s10;s11;s3s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s8;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28676.inp" -scrdir="/scratch/" chk=000290492-Freq.chk nprocshared=4 mem=3GB #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 000290492 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 35 35 35 31 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 3 1 0 0 2 2 0 0 0 0 0 0 0 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 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| 0.000286 0.000075 0.098690 0.030735 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.905351e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1561.0013850310 214 472 214 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.4198609999999 AuxInfo=1/0/N:14,15,12,13,9,10,11,3,1,2,8,7,6,5,4/E:(3,4)(5,6)(9,10)/CRV:13.1,15.4/rA:31ClClClP4OO1NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s7;s7;s5;s1s9;s2s10;s11;s3s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s8;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.306679 0.000000 5.485843 10.435403 0.000000 5.240758 5.122786 5.686762 0.000000 4.449511 6.611091 3.955926 1.744486 0.000000 6.341480 5.273697 6.408082 1.599571 2.794398 0.000000 4.143879 4.158819 6.302393 1.747225 2.607455 2.924566 0.000000 6.316097 5.354631 6.431425 1.714530 2.840603 2.722361 2.712925 0.000000 2.799907 4.919641 5.886906 2.808166 2.871074 3.821343 1.483444 4.041571 0.000000 5.083936 2.798532 7.762120 2.774764 4.018990 3.625936 1.483213 3.167773 2.542363 0.000000 5.425297 7.789474 3.318572 2.780416 1.493097 3.146603 3.986730 3.773974 4.151966 5.363814 0.000000 1.895726 5.976869 5.405014 3.646614 3.182725 4.963775 2.463998 4.512967 1.534946 3.446208 4.492301 0.000000 5.904054 1.890532 8.640934 3.428162 4.838006 3.609086 2.498308 4.085423 3.274998 1.540748 5.972711 4.538708 0.000000 5.040470 8.473827 2.825205 3.861519 2.461774 4.079947 4.672613 5.136658 4.352651 6.115903 1.532131 4.651758 6.592167 0.000000 4.226681 9.058832 1.900887 4.646176 2.997689 5.250698 5.054625 5.812826 4.420657 6.533041 2.572998 4.243346 7.216632 1.528545 0.000000 2.999924 4.435954 6.868476 3.643914 3.939610 4.436553 2.124837 4.835751 1.105226 2.588125 5.164100 2.180719 2.983983 5.247844 5.306893 0.000000 2.913154 5.602926 5.306946 2.847455 2.564822 3.562043 2.142602 4.368446 1.103054 3.371700 3.548580 2.164801 3.818666 3.474828 3.653563 1.779754 0.000000 4.753658 2.940351 8.133517 3.685696 4.654763 4.670828 2.112927 4.009461 2.668095 1.104612 6.082168 3.241778 2.183494 6.716395 6.913884 2.457187 3.684509 0.000000 5.906444 2.977393 8.076802 2.878114 4.279757 3.751730 2.123925 2.640872 3.435503 1.103596 5.587608 4.128621 2.174080 6.564408 7.043789 3.646702 4.230154 1.781960 0.000000 6.257789 7.618840 4.283498 2.733542 2.135400 2.539717 4.218224 3.703804 4.607257 5.447703 1.106279 5.225058 5.835124 2.179146 3.520632 5.532179 3.992532 6.309299 5.601539 0.000000 5.922385 8.542491 2.869758 3.435341 2.092691 3.965614 4.669047 3.996165 4.905635 6.016720 1.103505 4.972734 6.788220 2.186227 2.825398 5.974283 4.427781 6.691166 6.101652 1.815071 0.000000 2.439624 6.635949 4.503833 3.414561 2.559296 4.831346 2.732170 4.138687 2.184788 3.921826 3.801759 1.098349 5.115949 4.084526 3.601057 3.098406 2.522141 3.911392 4.397024 4.654375 4.100366 0.000000 2.438555 5.745382 6.282503 4.198120 4.007117 5.596058 2.802675 4.745156 2.209869 3.356199 5.403752 1.100080 4.593014 5.702067 5.276506 2.530251 3.101296 2.847454 3.940603 6.100045 5.801561 1.817571 0.000000 5.483978 2.432171 8.620442 3.885126 5.038272 3.986522 2.797113 4.866444 3.059575 2.212270 6.117885 4.424704 1.100401 6.483629 7.040290 2.486576 3.472941 2.564054 3.109857 6.037027 7.026285 5.144331 4.577728 0.000000 6.544573 2.441067 8.608047 3.158971 4.730565 2.904615 2.829721 3.811848 3.787098 2.204891 5.670687 5.135080 1.100012 6.382259 7.219084 3.706616 4.102742 3.110060 2.515924 5.339600 6.502448 5.545965 5.337260 1.808317 0.000000 6.054255 9.373390 2.969946 4.710638 3.415407 4.675480 5.691643 5.899207 5.430364 7.105652 2.156349 5.755213 7.491795 1.107118 2.167795 6.294206 4.516095 7.762138 7.509526 2.475694 2.545608 5.161125 6.805020 7.384654 7.176669 0.000000 4.799460 7.895375 3.801767 3.755424 2.701125 3.764851 4.367059 5.272619 3.915097 5.741949 2.162440 4.501964 6.006102 1.109018 2.149380 4.655270 2.897693 6.344256 6.326257 2.498729 3.090728 4.189716 5.577447 5.759778 5.805008 1.782223 0.000000 6.178278 5.702101 6.409080 2.414845 3.137191 3.673363 2.973936 1.019181 4.199868 3.378548 4.194198 4.334615 4.568627 5.530967 5.968468 5.016689 4.677664 3.990293 2.771563 4.345480 4.235360 3.881113 4.401051 5.349485 4.498983 6.345314 5.772569 0.000000 7.294612 5.698945 6.985195 2.375672 3.543012 2.833905 3.592931 1.019140 4.951370 3.889365 4.176874 5.514322 4.567160 5.618234 6.458180 5.704541 5.191500 4.804484 3.241261 3.871114 4.334340 5.122332 5.759189 5.418127 4.085046 6.243059 5.777337 1.745822 0.000000 4.379857 9.681104 2.426275 5.546259 3.985887 6.026050 5.815130 6.824592 4.979903 7.266123 3.532068 4.819019 7.838360 2.196750 1.099526 5.722653 4.123316 7.587700 7.878602 4.360516 3.847514 4.337242 5.865173 7.524792 7.874801 2.534696 2.495248 7.007253 7.475265 0.000000 3.240844 8.410434 2.431855 4.268696 2.658886 5.148535 4.362565 5.389961 3.619511 5.813266 2.819298 3.215685 6.629445 2.201991 1.098722 4.516636 3.028273 6.070685 6.354702 3.843831 3.107898 2.572983 4.222497 6.461695 6.774868 3.103370 2.581718 5.427278 6.162257 1.807715 0.000000 C7H16Cl3N2O2P 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 0 281.4198609999999 AuxInfo=1/0/N:14,15,12,13,9,10,11,3,1,2,8,7,6,5,4/E:(3,4)(5,6)(9,10)/CRV:13.1,15.4/rA:31ClClClP4OO1NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s7;s7;s5;s1s9;s2s10;s11;s3s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s8;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5054821 0.1783063 0.1432132 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= 9591 NPrTT= 44910 LenC2= 8211 LenP2D= 24740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.46D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 195 196 196 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2256.25689744148 -2255.99933805324 0.257559388243 -2256.35842880027 -0.359090747032 -2255.71364888192 0.644779918355 -2256.68380606847 -0.970157186556 -2256.70404466685 -0.020238598378 -2256.70533482126 -0.001290154406 -2256.70548398188 -0.000149160621 -2256.70550376889 -0.000019787010 -2256.70550626105 -0.000002492161 -2256.70531515192 0.000191109129 -2256.70531616221 -0.000001010293 -2256.70531605961 0.000000102601 -2256.70531620937 -0.000000149758 -2256.70531621263 -0.000000003261 -2256.70531621490 -0.000000002266 -2256.70531621511 -0.000000000216 -2256.70531621513 -0.000000000015 -2256.70531621519 -0.000000000061 -2256.70531622 19 2.249142642920e+03 -8.462863620318e+03 2.396014276152e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604885. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.10D-14 1.04D-09 XBig12= 1.88D+02 3.39D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.10D-14 1.04D-09 XBig12= 2.73D+01 1.05D+00. 93 vectors produced by pass 2 Test12= 1.10D-14 1.04D-09 XBig12= 1.25D-01 5.71D-02. 93 vectors produced by pass 3 Test12= 1.10D-14 1.04D-09 XBig12= 6.95D-05 7.58D-04. 62 vectors produced by pass 4 Test12= 1.10D-14 1.04D-09 XBig12= 1.18D-08 1.10D-05. 6 vectors produced by pass 5 Test12= 1.10D-14 1.04D-09 XBig12= 8.42D-13 9.43D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.04D-09 XBig12= 2.37D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 442 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.633 -5.929 140.467 1.929 -4.240 116.028 266.900 -14.179 230.070 -1.839 0.075 210.982 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1801.100S 2018-04-12T10:21:32.000+02:00 -100.69520 -100.69291 -100.68454 -76.51457 -18.79855 -18.74639 -14.04424 -14.02618 -9.96445 -9.96311 -9.96246 -9.96232 -9.96218 -9.95814 -9.92339 -9.17377 -9.17153 -9.16325 -6.99931 -6.99722 -6.98878 -6.98602 -6.98588 -6.98375 -6.98346 -6.97559 -6.97526 -6.48405 -4.70091 -4.69989 -4.69958 -0.96191 -0.89523 -0.86542 -0.82203 -0.78122 -0.77411 -0.77040 -0.70896 -0.69767 -0.66211 -0.62610 -0.59071 -0.58766 -0.54763 -0.53120 -0.50009 -0.48498 -0.47870 -0.45486 -0.44118 -0.43365 -0.42681 -0.41927 -0.40924 -0.38272 -0.38179 -0.38072 -0.36733 -0.36070 -0.35801 -0.34938 -0.34257 -0.34040 -0.32530 -0.30871 -0.27707 -0.26651 -0.26329 -0.26215 -0.26011 -0.25763 -0.25249 -0.25048 -0.24929 -0.24020 -0.22127 -0.05090 -0.03117 -0.02839 -0.02717 0.01139 0.03177 0.04251 0.06306 0.06847 0.07203 0.08163 0.08724 0.10065 0.10310 0.10924 0.11151 0.12407 0.13187 0.13972 0.14193 0.14670 0.16108 0.17042 0.17518 0.17799 0.18660 0.19448 0.20082 0.20146 0.21877 0.22465 0.24757 0.25614 0.26329 0.26986 0.28902 0.29060 0.30706 0.30811 0.32220 0.32699 0.34012 0.36468 0.36975 0.38262 0.39393 0.39990 0.40197 0.41935 0.42403 0.42920 0.44684 0.46367 0.50587 0.52339 0.53306 0.54524 0.58282 0.59661 0.61453 0.62877 0.65788 0.67916 0.69452 0.70713 0.70812 0.71038 0.72319 0.72879 0.73997 0.75172 0.77153 0.79228 0.81638 0.82412 0.83840 0.84280 0.87142 0.88145 0.89016 0.90745 0.92113 0.92591 0.94934 0.95980 0.98866 1.00272 1.03046 1.06258 1.07916 1.09351 1.09940 1.10223 1.11992 1.13451 1.16004 1.17684 1.18787 1.21233 1.23208 1.28863 1.30644 1.40167 1.41289 1.55989 1.68328 4.66321 4.70203 4.75685 5.89804 5.90034 5.90274 5.90559 5.90572 5.91424 5.91550 5.91871 5.93330 6.21464 8.63412 8.65384 8.66897 22.44227 22.45131 22.48194 22.55500 22.57556 22.61186 22.62256 31.40220 31.46147 41.47237 41.51651 166.57155 217.50391 217.52496 217.54442 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 Cl Cl Cl P O O N N C C C C C C C H H H H H H H H H H H H H H H H -0.069662 -0.060691 -0.087604 1.383757 -0.542866 -0.611853 -0.532263 -0.932802 -0.266743 -0.325715 -0.247306 -0.574899 -0.555770 -0.350429 -0.569518 0.239235 0.250883 0.245830 0.265645 0.248516 0.234302 0.299451 0.266200 0.261862 0.299563 0.233221 0.222088 0.350035 0.363348 0.273376 0.290806 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 Cl Cl Cl P O O N N C C C C C C C -0.069662 -0.060691 -0.087604 1.383757 -0.542866 -0.611853 -0.532263 -0.219419 0.223375 0.185760 0.235513 -0.009247 0.005656 0.104880 -0.005335 0.00000 8.54862222e-02 -3.70731579e-01 6.58246793e-01 1.84632595e+02 -5.92916362e+00 1.40467103e+02 1.92885639e+00 -4.24035865e+00 1.16027531e+02 -23.2270 -12.6358 -5.7861 -2.1111 -0.0024 -0.0017 -0.0004 20.1156 33.4641 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.7821 19.9641 33.3969 34.2863 37.1965 59.0784 64.4667 89.8135 103.9940 109.4313 162.0426 175.3413 200.9479 206.3339 214.5529 222.4449 242.9872 280.0691 296.7163 332.8919 366.6494 394.3849 416.7329 444.8569 448.9560 497.2573 512.2648 590.2651 620.7570 665.5710 686.2878 703.8630 774.8035 783.3147 794.6587 841.6277 871.9517 913.8345 926.5664 956.8072 998.2957 1000.8985 1032.4446 1035.0166 1048.6120 1057.0988 1067.5734 1104.3103 1112.1972 1143.4989 1198.5974 1203.5654 1234.3515 1256.0773 1258.0374 1274.6084 1290.6917 1300.2358 1322.7845 1349.4280 1360.7391 1364.8805 1371.4447 1432.0553 1443.7662 1452.5461 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