Gaussian 09 GINC-KIMIK2068 CBGUSER 000201150 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 344.6674609999999 0 1 AuxInfo=1/0/N:17,18,19,20,13,16,12,11,15,14,1,10,6,7,8,9,5,4,3,2/E:(1,2)(3,4)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,18.4,19.1/rA:35ClSS1P4OO1O1OONC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s3;s4;s2;s2;s4;s4;s2;s2;s11;s11;s5;s1s12s14;s13s14;s10;s10;s8;s9;s12;s13;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27097.inp" -scrdir="/scratch/" chk=000201150.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 000201150 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 35 32 32 31 16 16 16 16 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 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 1 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 2 3 4 4 4 5 8 9 10 10 11 11 12 12 13 13 14 14 16 17 17 17 18 18 18 19 19 19 20 20 20 15 6 7 10 11 4 5 8 9 14 19 20 17 18 12 13 15 21 16 22 15 16 23 24 25 26 27 28 29 30 31 32 33 34 35 1.7089 1.4471 1.4479 1.723 1.7476 1.8918 1.6726 1.6371 1.6403 1.3804 1.4554 1.4523 1.4806 1.4806 1.3973 1.3975 1.3952 1.098 1.3975 1.098 1.4099 1.4001 1.0926 1.1018 1.1052 1.1078 1.108 1.1052 1.1017 1.101 1.098 1.0993 1.1018 1.0983 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 6 7 7 10 3 3 3 5 5 8 4 4 4 2 2 17 2 2 12 11 11 15 11 11 16 5 5 15 1 1 12 13 13 14 10 10 10 24 24 25 10 10 10 27 27 28 8 8 8 30 30 31 9 9 9 33 33 34 2 2 2 2 2 2 4 4 4 4 4 4 5 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 7 10 11 10 11 11 5 8 9 8 9 9 14 19 20 17 18 18 12 13 13 15 21 21 16 22 22 15 16 16 12 14 14 14 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 121.6456 106.8872 107.8108 106.9042 107.4972 104.9378 116.029 119.2965 118.4311 98.3475 99.4829 101.5793 117.6952 114.6802 115.1701 115.5526 115.575 114.1677 119.5275 119.5897 120.8761 119.2127 120.8627 119.9223 120.6212 120.0475 119.3264 115.5923 122.9029 121.3083 120.6897 119.7062 119.6028 118.318 120.5913 121.0771 114.3203 109.4717 109.3542 107.7634 109.2648 106.358 109.3828 109.4543 114.3295 106.3529 109.2372 107.7741 101.7239 110.9646 111.2005 110.185 109.983 112.2933 101.7126 111.651 110.8741 109.9803 109.7959 112.3198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 11 11 6 6 7 7 10 10 3 8 9 3 5 9 3 5 8 4 4 4 4 4 4 4 4 2 2 2 18 18 18 2 2 2 17 17 17 2 2 13 13 2 2 12 12 11 11 21 21 11 11 22 22 5 5 16 16 5 5 15 15 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 8 8 8 9 9 9 14 14 19 19 19 20 20 20 17 17 17 17 17 17 18 18 18 18 18 18 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 18 17 18 17 18 12 13 12 13 12 13 14 14 14 19 19 19 20 20 20 15 16 30 31 32 33 34 35 24 25 26 24 25 26 27 28 29 27 28 29 15 21 15 21 16 22 16 22 1 14 1 14 14 23 14 23 1 12 1 12 13 23 13 23 177.8825 -45.0717 46.1751 -176.7791 -67.7977 69.248 24.7829 -154.2861 157.5554 -21.5136 -88.8886 92.0423 -40.4298 -168.8959 87.7956 -57.5522 68.6688 170.2082 -55.8025 177.588 76.9577 125.4484 -59.5905 -175.6814 67.1313 -58.6258 178.3721 61.1301 -64.9336 74.4772 -164.5322 -48.3767 -63.1696 57.821 173.9764 47.8886 164.0443 -74.9577 -174.4743 -58.3186 62.6794 178.3083 -2.2385 -2.635 176.8182 -178.6803 2.1331 2.2635 -176.9231 -179.5046 0.9184 1.037 -178.54 -0.1426 -178.8132 179.0498 0.3792 -3.341 176.2402 -178.3896 1.1916 -176.2532 2.4106 -1.5731 177.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 210 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 35 35 35 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= 13861 NPrTT= 66891 LenC2= 11463 LenP2D= 33959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.60D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00418 0.00549 0.00641 0.00851 0.00982 0.01034 0.01226 0.01722 0.01935 0.02019 0.02046 0.02082 0.02109 0.02123 0.02125 0.02155 0.02216 0.02329 0.02429 0.02895 0.06895 0.06934 0.07712 0.07737 0.09603 0.10083 0.10381 0.10634 0.10711 0.10723 0.11978 0.12542 0.13821 0.14668 0.15825 0.15977 0.15979 0.15991 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16021 0.16075 0.16114 0.16365 0.16861 0.17963 0.18326 0.19509 0.20008 0.20671 0.21094 0.22107 0.22430 0.22955 0.24506 0.24940 0.24978 0.25000 0.25019 0.25147 0.25386 0.27135 0.32819 0.32899 0.33110 0.33129 0.33447 0.33500 0.33513 0.33661 0.33691 0.33795 0.33890 0.33901 0.33909 0.33942 0.34065 0.34500 0.34522 0.34654 0.37644 0.38254 0.38836 0.41439 0.41891 0.42812 0.44427 0.45205 0.45880 0.46200 0.46583 0.46962 0.49725 0.62441 0.97076 RFO step: Lambda=-3.37751638D-07. 1 2 3 0.00238507 0.00000286 0.00000000 0.00000191 0.00000109 0.00000109 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 3.41592 3.07083 3.07084 3.58372 3.59078 3.88376 3.32191 3.23928 3.25070 2.64915 2.80989 2.80840 2.79819 2.79867 2.65529 2.65650 2.65892 2.06839 2.66277 2.06782 2.67952 2.67496 2.06870 2.10388 2.08817 2.08358 2.08344 2.08811 2.10372 2.07712 2.08837 2.08449 2.07763 2.08905 2.08403 2.16393 1.83731 1.86135 1.83650 1.86081 1.89175 2.06035 2.07710 2.06709 1.70996 1.72135 1.75785 2.14599 2.06352 2.06582 1.93408 1.93369 2.02156 2.05560 2.06891 2.15857 2.04933 2.11049 2.12296 2.05950 2.10246 2.12038 2.06764 2.11494 2.09763 2.08641 2.09064 2.10611 2.09495 2.11894 2.06915 1.99113 1.87000 1.89959 1.89492 1.92123 1.88352 1.90032 1.86952 1.99159 1.88324 1.92113 1.89454 1.82088 1.93089 1.91759 1.92888 1.93169 1.93123 1.82390 1.93364 1.91730 1.92741 1.92810 1.93095 -3.12256 -0.85351 0.84916 3.11821 -1.13619 1.13286 0.37148 -2.75480 2.71498 -0.41130 -1.59897 1.55794 -0.78458 -3.03627 1.46334 -0.85832 1.38200 3.13445 -0.86640 -3.10980 1.43024 2.17732 -1.04697 3.01457 0.94004 -1.19736 2.92427 0.84836 -1.29033 1.35476 -2.83063 -0.79819 -0.86693 1.23087 -3.01988 0.80074 2.83296 -1.35296 3.02262 -1.22834 0.86892 3.13435 -0.03759 -0.02341 3.08784 3.13992 0.04183 0.01461 -3.08349 -3.13732 0.01143 0.03485 -3.09958 0.00632 -3.11670 3.10395 -0.01907 -0.06637 3.06804 -3.12612 0.00830 -3.07492 0.04863 -0.01743 3.10611 0.00001 0.00000 -0.00002 -0.00010 0.00017 0.00023 0.00002 0.00001 0.00002 -0.00002 0.00003 0.00004 0.00003 0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00004 0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00007 -0.00005 -0.00005 -0.00001 0.00004 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00004 0.00001 -0.00003 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00021 -0.00014 -0.00013 -0.00038 0.00050 0.00047 0.00006 0.00010 0.00012 -0.00028 -0.00022 -0.00017 -0.00029 -0.00031 -0.00007 -0.00011 -0.00001 -0.00004 -0.00003 0.00000 -0.00004 0.00008 0.00002 0.00004 0.00002 0.00004 0.00007 0.00002 0.00003 0.00005 -0.00003 0.00001 0.00005 -0.00001 -0.00001 -0.00013 0.00024 0.00024 0.00017 0.00011 -0.00078 0.00014 0.00001 -0.00006 -0.00010 -0.00013 0.00012 -0.00014 -0.00029 -0.00031 -0.00022 0.00002 0.00029 -0.00005 -0.00013 0.00018 -0.00027 0.00024 0.00002 0.00001 -0.00007 0.00006 0.00002 0.00013 -0.00015 -0.00013 -0.00013 0.00026 -0.00003 0.00002 0.00001 0.00009 0.00024 0.00022 -0.00029 -0.00018 -0.00008 0.00020 0.00028 0.00005 -0.00019 -0.00014 -0.00021 -0.00008 0.00004 0.00018 -0.00002 -0.00018 0.00004 -0.00005 0.00009 0.00011 -0.00014 -0.00008 0.00006 0.00081 0.00102 0.00071 0.00092 0.00085 0.00106 0.00113 0.00116 0.00120 0.00124 0.00109 0.00113 0.00072 0.00070 0.00062 0.00026 0.00037 0.00023 0.00029 0.00025 0.00036 -0.00024 -0.00027 0.00113 0.00117 0.00097 0.00056 0.00070 0.00049 -0.00070 -0.00085 -0.00070 -0.00076 -0.00090 -0.00076 -0.00107 -0.00104 -0.00108 -0.00114 -0.00111 -0.00114 0.00000 -0.00029 -0.00005 -0.00034 -0.00006 0.00003 -0.00002 0.00007 -0.00014 0.00012 0.00014 0.00041 0.00002 0.00021 -0.00008 0.00012 0.00012 -0.00014 0.00013 -0.00013 0.00008 -0.00011 0.00006 -0.00013 0.00007 -0.00004 -0.00006 -0.00005 0.00048 0.00038 0.00008 0.00004 0.00008 0.00007 0.00018 0.00018 0.00016 0.00008 0.00003 -0.00002 0.00004 0.00001 0.00006 0.00001 0.00004 -0.00006 -0.00002 0.00003 -0.00001 -0.00005 -0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00015 0.00026 0.00007 0.00002 -0.00015 -0.00002 -0.00006 -0.00002 -0.00009 0.00019 0.00000 0.00003 -0.00015 0.00000 0.00004 0.00021 0.00046 0.00004 0.00008 -0.00009 0.00000 0.00003 0.00011 -0.00013 -0.00005 0.00001 0.00004 0.00017 -0.00017 -0.00002 0.00004 0.00000 -0.00004 0.00007 -0.00007 0.00001 -0.00008 0.00002 -0.00007 0.00007 0.00012 -0.00005 -0.00009 0.00001 -0.00007 -0.00013 0.00004 0.00023 0.00005 -0.00001 0.00005 -0.00001 -0.00004 -0.00003 0.00002 -0.00007 0.00010 0.00008 -0.00007 -0.00005 0.00069 0.00129 0.00070 0.00131 0.00087 0.00148 0.00063 0.00086 0.00037 0.00060 0.00031 0.00054 0.00044 0.00035 0.00028 0.00071 0.00078 0.00082 0.00100 0.00114 0.00094 -0.00211 -0.00233 0.00024 0.00022 0.00024 0.00079 0.00072 0.00077 0.00031 0.00036 0.00027 -0.00056 -0.00051 -0.00060 -0.00086 -0.00104 -0.00079 -0.00011 -0.00029 -0.00004 -0.00010 0.00029 -0.00035 0.00004 -0.00031 -0.00026 -0.00006 -0.00002 0.00028 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0.00158 0.00185 0.00140 0.00167 0.00116 0.00104 0.00090 0.00097 0.00115 0.00106 0.00129 0.00140 0.00131 -0.00235 -0.00260 0.00137 0.00140 0.00121 0.00135 0.00143 0.00126 -0.00040 -0.00049 -0.00043 -0.00132 -0.00141 -0.00136 -0.00193 -0.00208 -0.00187 -0.00124 -0.00140 -0.00119 -0.00010 -0.00001 -0.00039 -0.00030 -0.00037 -0.00024 -0.00008 0.00005 0.00014 0.00060 0.00003 0.00050 0.00035 0.00007 0.00021 -0.00007 -0.00013 -0.00060 0.00011 -0.00036 0.00010 0.00037 -0.00014 0.00013 3.41620 3.07065 3.07064 3.58329 3.59176 3.88461 3.32205 3.23942 3.25090 2.64894 2.80985 2.80840 2.79806 2.79844 2.65525 2.65637 2.65895 2.06835 2.66281 2.06783 2.67953 2.67498 2.06870 2.10395 2.08817 2.08357 2.08350 2.08814 2.10373 2.07715 2.08833 2.08451 2.07765 2.08902 2.08402 2.16364 1.83781 1.86166 1.83669 1.86076 1.89095 2.06044 2.07710 2.06694 1.71005 1.72122 1.75800 2.14570 2.06323 2.06555 1.93406 1.93416 2.02188 2.05563 2.06869 2.15875 2.04909 2.11084 2.12285 2.05945 2.10240 2.12049 2.06782 2.11490 2.09747 2.08632 2.09050 2.10634 2.09499 2.11888 2.06917 1.99114 1.87025 1.89974 1.89471 1.92117 1.88339 1.90044 1.86981 1.99156 1.88292 1.92104 1.89456 1.82085 1.93092 1.91782 1.92886 1.93147 1.93123 1.82387 1.93366 1.91750 1.92736 1.92796 1.93096 -3.12106 -0.85120 0.85057 3.12044 -1.13446 1.13540 0.37324 -2.75278 2.71656 -0.40946 -1.59756 1.55961 -0.78342 -3.03523 1.46424 -0.85735 1.38315 3.13550 -0.86511 -3.10840 1.43154 2.17497 -1.04957 3.01594 0.94144 -1.19615 2.92562 0.84979 -1.28907 1.35436 -2.83112 -0.79862 -0.86825 1.22945 -3.02124 0.79881 2.83088 -1.35483 3.02137 -1.22974 0.86773 3.13424 -0.03760 -0.02380 3.08754 3.13956 0.04159 0.01453 -3.08344 -3.13718 0.01204 0.03489 -3.09909 0.00667 -3.11663 3.10416 -0.01914 -0.06651 3.06745 -3.12601 0.00795 -3.07482 0.04900 -0.01757 3.10624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000030 0.009876 0.002385 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.551501e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 2 3 4 4 4 5 8 9 10 10 11 11 12 12 13 13 14 14 16 17 17 17 18 18 18 19 19 19 20 20 20 15 6 7 10 11 4 5 8 9 14 19 20 17 18 12 13 15 21 16 22 15 16 23 24 25 26 27 28 29 30 31 32 33 34 35 1.8076 1.625 1.625 1.8964 1.9002 2.0552 1.7579 1.7142 1.7202 1.4019 1.4869 1.4861 1.4807 1.481 1.4051 1.4058 1.407 1.0945 1.4091 1.0942 1.4179 1.4155 1.0947 1.1133 1.105 1.1026 1.1025 1.105 1.1132 1.0992 1.1051 1.1031 1.0994 1.1055 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 6 7 7 10 3 3 3 5 5 8 4 4 4 2 2 17 2 2 12 11 11 15 11 11 16 5 5 15 1 1 12 13 13 14 10 10 10 24 24 25 10 10 10 27 27 28 8 8 8 30 30 31 9 9 9 33 33 34 2 2 2 2 2 2 4 4 4 4 4 4 5 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 7 10 11 10 11 11 5 8 9 8 9 9 14 19 20 17 18 18 12 13 13 15 21 21 16 22 22 15 16 16 12 14 14 14 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 123.9839 105.2703 106.6478 105.2234 106.6163 108.3893 118.0496 119.0093 118.4358 97.9735 98.6263 100.7172 122.9562 118.2308 118.3629 110.8144 110.792 115.8266 117.7774 118.5396 123.6767 117.418 120.922 121.6364 118.0004 120.4621 121.4891 118.4669 121.177 120.1856 119.5426 119.7846 120.6715 120.032 121.4061 118.5536 114.0834 107.1428 108.8387 108.5711 110.0785 107.918 108.8803 107.1155 114.1096 107.9017 110.0729 108.5492 104.3287 110.6319 109.87 110.5167 110.6775 110.6511 104.502 110.7892 109.8532 110.4327 110.4723 110.6351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 11 11 6 6 7 7 10 10 3 8 9 3 5 9 3 5 8 4 4 4 4 4 4 4 4 2 2 2 18 18 18 2 2 2 17 17 17 2 2 13 13 2 2 12 12 11 11 21 21 11 11 22 22 5 5 16 16 5 5 15 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 8 8 8 9 9 9 14 14 19 19 19 20 20 20 17 17 17 17 17 17 18 18 18 18 18 18 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 17 18 17 18 17 18 12 13 12 13 12 13 14 14 14 19 19 19 20 20 20 15 16 30 31 32 33 34 35 24 25 26 24 25 26 27 28 29 27 28 29 15 21 15 21 16 22 16 22 1 14 1 14 14 23 14 23 1 12 1 12 13 23 13 -178.9094 -48.9026 48.6532 178.66 -65.0987 64.908 21.2844 -157.8384 155.557 -23.5658 -91.614 89.2632 -44.9529 -173.9654 83.8434 -49.1783 79.1828 179.5905 -49.6411 -178.1781 81.9465 124.7512 -59.987 172.7221 53.8605 -68.6037 167.5483 48.6075 -73.9305 77.6219 -162.1834 -45.7331 -49.6712 70.5235 -173.0261 45.8789 162.3169 -77.5189 173.1831 -70.3789 49.7854 179.5849 -2.1538 -1.3411 176.9202 179.9044 2.3965 0.837 -176.6709 -179.7549 0.6552 1.9969 -177.593 0.3621 -178.5737 177.8431 -1.0927 -3.803 175.786 -179.1132 0.4757 -176.1799 2.786 -0.9989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.6674609999999 AuxInfo=1/0/N:17,18,19,20,13,16,12,11,15,14,1,10,6,7,8,9,5,4,3,2/E:(1,2)(3,4)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,18.4,19.1/rA:35ClSS1P4OO1O1OONC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s3;s4;s2;s2;s4;s4;s2;s2;s11;s11;s5;s1s12s14;s13s14;s10;s10;s8;s9;s12;s13;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.416709 0.000000 4.563193 6.763372 0.000000 4.119701 6.909574 1.891818 0.000000 2.864106 5.897855 3.025522 1.672620 0.000000 5.382857 1.447087 7.619425 7.680049 6.476028 0.000000 6.512666 1.447877 7.399944 7.430331 6.495578 2.527640 0.000000 4.536942 8.284701 3.047993 1.637137 2.504586 8.898973 8.871602 0.000000 5.358577 7.267551 3.037201 1.640340 2.528325 8.192644 7.476595 2.539490 0.000000 6.012910 1.723004 6.654349 7.262200 6.555007 2.551739 2.552620 8.714849 7.765138 0.000000 3.991175 1.747609 5.256841 5.210217 4.150407 2.587523 2.583024 6.550060 5.632183 2.752315 0.000000 2.701951 2.722747 5.005575 4.888439 3.646934 2.936426 3.838505 6.004429 5.647060 3.530953 1.397254 0.000000 4.504568 2.723778 4.728563 4.528948 3.689764 3.832477 2.918095 5.983547 4.609778 3.563316 1.397477 2.430920 0.000000 2.701096 4.521028 3.332786 2.617104 1.380372 5.162224 5.145159 3.809838 3.261692 5.220401 2.773638 2.424374 2.401985 0.000000 1.708890 4.017142 4.082821 3.694525 2.361037 4.317566 4.969051 4.662450 4.611916 4.723492 2.408663 1.395172 2.795946 1.409871 0.000000 4.011161 4.030438 3.751844 3.213899 2.442391 4.984577 4.303491 4.643781 3.260157 4.761770 2.428074 2.826761 1.397515 1.400067 2.449364 0.000000 6.630277 2.713247 6.228244 7.012542 6.610958 3.890761 2.980571 8.573595 7.352209 1.480606 3.292257 4.272914 3.546242 5.347215 5.208340 4.641695 0.000000 5.565093 2.713588 6.508304 7.295395 6.613315 2.971785 3.891445 8.624746 8.088427 1.480617 3.308750 3.516581 4.331708 5.383520 4.621859 5.286759 2.485848 0.000000 4.027890 8.541847 3.490293 2.605423 3.013952 8.966382 9.330856 1.455406 3.891728 8.906044 6.843854 6.031305 6.561231 4.225893 4.663626 5.343765 8.934805 8.583898 0.000000 6.654974 8.404354 3.466255 2.612754 3.898953 9.429041 8.529564 3.168478 1.452347 8.735059 6.843474 6.947381 5.744122 4.619399 5.951382 4.485580 8.125874 9.071647 4.565268 0.000000 2.862416 2.880805 5.815615 5.792016 4.522198 2.568794 4.188684 6.784994 6.669477 3.596232 2.175332 1.098035 3.428497 3.421547 2.163454 3.924419 4.632742 3.284917 6.617317 7.973918 0.000000 5.602162 2.867638 5.393271 5.254560 4.591904 4.160574 2.523432 6.762150 5.062145 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4.865952 5.455861 2.509315 0.000000 4.509081 9.145400 3.677620 2.749656 3.312655 9.590566 9.966781 1.486931 4.061372 9.751037 7.278664 6.518783 6.967263 4.595966 5.125760 5.683350 9.716017 9.373955 0.000000 6.964562 8.651309 3.675348 2.756193 4.063191 9.793270 8.760449 3.385935 1.486140 9.131407 6.963765 7.142160 5.844113 4.798854 6.155677 4.607633 8.449038 9.383922 4.777831 0.000000 2.943344 2.948458 6.240847 6.009535 4.608255 2.612388 4.394389 7.047612 6.839393 3.874921 2.180141 1.094544 3.462710 3.455574 2.189385 3.941218 4.823025 3.510258 7.145662 8.183531 0.000000 5.734550 2.959269 5.891156 5.448129 4.636912 4.414425 2.648455 6.947124 5.145337 3.846929 2.175592 3.458997 1.094242 3.448057 3.927098 2.189434 3.462960 4.783159 7.859230 6.120150 4.349997 0.000000 4.960912 5.041626 4.147325 3.158713 2.675604 6.202868 5.111424 4.573310 2.619643 5.870487 3.420413 3.941454 2.188955 2.164129 3.437169 1.094710 5.451475 6.361684 5.686809 3.742637 5.034986 2.551157 0.000000 6.400108 3.195224 5.902354 6.518055 6.107410 4.554234 3.648462 8.180373 6.749164 2.185754 3.249985 4.160709 3.264651 4.906950 4.896208 4.182007 1.113327 2.777419 8.783181 7.479221 4.654383 3.157315 4.715618 0.000000 7.850071 3.738086 7.590731 8.312442 7.863186 4.876848 4.007917 9.969823 8.527831 2.092417 4.559482 5.471086 4.798382 6.614243 6.431763 5.886589 1.105010 2.822042 10.523400 9.203360 5.702650 4.511990 6.425638 1.801155 0.000000 7.469185 2.819974 7.439537 7.734321 7.125906 4.293018 2.516947 9.375194 7.685957 2.112498 3.639640 4.863522 3.620788 5.831826 5.829110 4.860347 1.102581 3.433323 10.100521 8.436929 5.284704 3.062192 5.323812 1.816046 1.785049 0.000000 5.669948 2.821555 7.658046 8.096769 7.091416 2.522062 4.295014 9.422778 8.851878 2.113198 3.638344 3.628445 4.847730 5.821158 4.852702 5.821361 3.433710 1.102511 9.544931 9.960964 3.094883 5.260975 6.814005 3.765028 3.808460 4.213673 0.000000 6.820681 3.738100 7.724851 8.526618 7.840528 4.011164 4.876479 9.995402 9.217496 2.092259 4.556915 4.819455 5.442861 6.605629 5.889858 6.415895 2.820482 1.104980 10.184496 10.125028 4.561570 5.657137 7.265141 3.188167 2.685397 3.807656 1.784785 0.000000 5.142824 3.194299 6.069607 6.780089 6.080014 3.651538 4.551819 8.211400 7.571685 2.186228 3.246301 3.296216 4.123508 4.896322 4.190134 4.873693 2.778622 1.113243 8.391539 8.548944 3.225213 4.600256 5.769849 2.581579 3.191834 3.765072 1.815859 1.800815 0.000000 5.403253 10.150034 4.640024 3.634519 4.215538 10.565819 10.929752 2.056234 4.684648 10.818876 8.273371 7.509132 7.927227 5.556136 6.105350 6.609965 10.783520 10.456527 1.099166 5.238736 8.119471 8.795287 6.532978 9.852153 11.602483 11.136633 10.602753 11.276202 9.482052 0.000000 4.759153 9.302671 3.198910 2.954498 3.796522 9.779748 10.200591 2.142492 4.426331 9.696679 7.483384 6.721449 7.212949 4.930509 5.387862 5.989482 9.609446 9.213451 1.105116 4.973577 7.314297 8.100612 6.026293 8.630728 10.330028 10.084622 9.446150 9.934799 8.174121 1.811329 0.000000 3.600762 8.591063 4.054740 3.058949 3.009654 8.880959 9.500392 2.131353 4.459801 9.293649 6.758081 5.854628 6.623975 4.182719 4.466191 5.430093 9.417695 8.868455 1.103064 5.429546 6.380644 7.592148 5.620116 8.557986 10.260516 9.823161 8.926274 9.721296 7.930749 1.811399 1.816003 0.000000 7.629620 8.720157 4.597218 3.635958 4.667469 9.949185 8.623858 4.317263 2.058074 9.261005 7.138374 7.499383 5.893234 5.231198 6.637189 4.771693 8.499615 9.679313 5.761716 1.099432 8.575679 5.987522 3.762480 7.596766 9.260958 8.347651 10.282926 10.425484 8.931220 6.190703 6.032781 6.345948 0.000000 7.119397 8.642876 3.154893 2.925296 4.415109 9.836109 8.818586 3.798762 2.144042 8.891903 7.019595 7.218460 5.941959 5.015552 6.297193 4.803597 8.115807 9.076180 5.023392 1.105477 8.237825 6.201149 4.027190 7.090308 8.771256 8.187111 9.736152 9.724969 8.200984 5.581712 4.976745 5.715360 1.810921 0.000000 7.357315 9.581316 4.133865 3.109487 4.502383 10.643298 9.742623 3.153552 2.130265 10.109536 7.831785 7.878886 6.774440 5.464152 6.776290 5.469450 9.483436 10.290589 4.490038 1.102820 8.887388 7.118138 4.657721 8.501978 10.243498 9.500657 10.821878 11.044434 9.417881 4.733478 4.736105 5.280768 1.809170 1.815923 0.000000 0.4185726 0.1182647 0.1080894 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= 254 254 254 254 254 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13861 NPrTT= 66891 LenC2= 11159 LenP2D= 32744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.47D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 251 251 251 251 251 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2416.01026505575 -2415.99797045243 0.012294603317 -2416.53539681418 -0.537426361750 -2416.56552273604 -0.030125921863 -2416.72150927943 -0.155986543387 -2416.72847118354 -0.006961904106 -2416.73065411550 -0.002182931965 -2416.73103383553 -0.000379720028 -2416.73106698616 -0.000033150631 -2416.73106892353 -0.000001937367 -2416.73095940742 0.000109516110 -2416.73096120020 -0.000001792778 -2416.73096056765 0.000000632541 -2416.73096139424 -0.000000826582 -2416.73096140612 -0.000000011884 -2416.73096140731 -0.000000001187 -2416.73096140747 -0.000000000160 -2416.73096140754 -0.000000000073 -2416.73096140751 0.000000000027 -2416.73096141 19 2.411193651504e+03 -1.040000706867e+04 3.227839506325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227696 IEndB= 227696 NGot= 402653184 MDV= 402511035 LenX= 402511035 LenY= 402441950 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.18132774e+00 -5.27863891e-01 1.60214680e+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 32 33 34 35 17 16 16 15 8 8 8 8 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 0.018204547 0.042991172 0.007337471 0.069859608 -0.009125900 0.085345272 -0.026952579 -0.013599098 0.083882496 0.007989914 0.005004333 -0.031455270 -0.006568014 0.010736360 -0.019225441 -0.076118613 0.161903708 -0.037144047 -0.044709394 -0.150115572 -0.091365548 0.027195393 0.008377722 -0.008097038 0.000483472 -0.018905318 -0.020507621 -0.003565264 -0.009433435 0.053693021 0.049560140 0.005217818 -0.004463642 -0.006911146 0.011774109 0.004740530 -0.003939333 -0.018104222 -0.000705189 -0.010288422 0.009644945 -0.007234637 -0.017577763 -0.034319076 -0.006416285 -0.000432850 -0.002551655 -0.001204907 -0.010259135 -0.008616625 -0.004258618 -0.012159255 0.007197426 -0.001645607 0.020287695 0.015338363 -0.003584655 0.005629929 -0.021868462 -0.014335384 -0.000034807 -0.002041590 -0.001003169 -0.000861812 0.002548628 -0.000076039 0.002412311 0.001091725 0.000109619 0.006907029 0.001785073 0.000413331 -0.001069965 0.003421752 -0.001071061 0.001647315 0.002964373 0.000752730 0.002292316 -0.002773293 -0.000203033 -0.000286949 -0.002979936 -0.002133837 0.007228969 -0.000414825 0.000241032 -0.001232545 0.005887987 0.003613289 -0.002022602 0.000779753 0.004038397 -0.002468261 0.000916852 0.000633751 0.004615866 -0.003679842 0.004220236 -0.000098156 -0.000098498 0.004614316 0.003242362 0.001045249 0.002495539 0.161903708 0.031153129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2416.83005606147 -2416.83016173717 -0.000105675695 -2416.83013773095 0.000024006215 -2416.83016340329 -0.000025672342 -2416.83034963371 -0.000186230415 -2416.83034936275 0.000000270964 -2416.83034839246 0.000000970284 -2416.83035122309 -0.000002830629 -2416.83035157313 -0.000000350039 -2416.83035158254 -0.000000009413 -2416.83035158338 -0.000000000838 -2416.83035158370 -0.000000000319 -2416.83035158375 -0.000000000047 -2416.83035158368 0.000000000065 -2416.83035158 14 2.408579185370e+03 -1.016974226366e+04 3.114927879960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227696 IEndB= 227696 NGot= 402653184 MDV= 402511035 LenX= 402511035 LenY= 402441950 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.727682 -88.302677 -88.088905 -76.538702 -18.833949 -18.825462 -18.822863 -18.771520 -18.771511 -14.047757 -10.014114 -10.000231 -9.974036 -9.973245 -9.969059 -9.957702 -9.953010 -9.949488 -9.937935 -9.937467 -9.206457 -7.893998 -7.689475 -7.032642 -7.018436 -7.017756 -6.507543 -5.914026 -5.911655 -5.911434 -5.715953 -5.702164 -5.701783 -4.724034 -4.723526 -4.723434 -1.014972 -0.981000 -0.976640 -0.959389 -0.889094 -0.852212 -0.840576 -0.795650 -0.736333 -0.715927 -0.704169 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl S S P O O O O 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 -0.003839 0.985751 -0.205074 0.877141 -0.481629 -0.530541 -0.530487 -0.454329 -0.468505 -0.233591 -0.112476 -0.211638 -0.210971 0.486763 -0.290325 -0.290952 -0.618195 -0.617540 -0.478070 -0.474022 0.310987 0.287969 0.290579 0.213464 0.252336 0.276531 0.277405 0.252164 0.213953 0.249524 0.241434 0.254891 0.249401 0.241602 0.250286 0.00000 2.42361927e+00 -7.64989460e-01 1.66492659e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1602 -1.9444 4.2318 7.7225 -156.5064 -136.0769 -154.4604 0.1784 -17.7770 1.2197 -7.4919 12.9377 -5.4459 0.1784 -17.7770 1.2197 215.6542 -87.2703 -46.6255 45.1433 -23.6251 81.3725 -50.8417 -18.7940 -9.8247 15.9000 -9905.5058 -1985.6800 -1214.7719 13.5159 -425.7529 -106.8608 55.5889 -259.1242 29.2540 -1703.1384 -1870.0478 -562.9111 25.2626 -102.0196 -19.2052 0 -2416.8303516 5.945E-9 5.3E-5 -5.5700085,9.6188684,-4.0488599,0.1326691,-13.2167746,0.906801 C01 [X(C10H15Cl1N1O5P1S2)] 2.4236193 -0.7649895 1.6649266 @ 0.000009378 0.000009676 -0.000002545 -0.000243703 -0.000048753 0.000102540 -0.000042474 -0.000029510 0.000217671 0.000061894 0.000069187 -0.000183806 -0.000040271 -0.000045352 -0.000094327 -0.000000428 0.000000447 -0.000023370 -0.000003648 0.000023682 0.000011144 0.000011245 -0.000024872 -0.000040440 -0.000025039 -0.000002192 -0.000049839 0.000105786 0.000059154 -0.000111768 0.000229478 -0.000016634 0.000021869 -0.000054601 0.000008480 -0.000010622 -0.000050194 0.000005376 0.000007206 0.000047362 0.000017549 0.000049598 -0.000022875 -0.000034306 0.000042548 0.000025186 0.000042481 -0.000039934 0.000004785 -0.000011134 0.000005839 -0.000006166 -0.000029099 0.000035653 -0.000012670 0.000004470 0.000034993 0.000011639 -0.000018917 0.000044264 0.000021965 0.000010336 0.000003818 -0.000008717 0.000000107 0.000004613 -0.000012990 -0.000006512 0.000003430 0.000005964 0.000011723 0.000011244 0.000008418 -0.000012628 0.000002184 -0.000008251 -0.000008871 0.000018254 -0.000004772 0.000021070 0.000019730 -0.000014529 0.000031079 0.000002692 -0.000000731 -0.000008198 -0.000004476 0.000000542 0.000002792 -0.000014469 0.000008687 -0.000005885 -0.000014236 0.000006669 0.000004366 -0.000009459 0.000003323 -0.000002537 -0.000015964 -0.000008111 -0.000002747 -0.000015387 -0.000002152 -0.000013828 -0.000008648 344.6674609999999 AuxInfo=1/0/N:17,18,19,20,13,16,12,11,15,14,1,10,6,7,8,9,5,4,3,2/E:(1,2)(3,4)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,18.4,19.1/rA:35ClSS1P4OO1O1OONC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s3;s4;s2;s2;s4;s4;s2;s2;s11;s11;s5;s1s12s14;s13s14;s10;s10;s8;s9;s12;s13;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000201150 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H15ClNO5PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.6674609999999 0 1 AuxInfo=1/0/N:17,18,19,20,13,16,12,11,15,14,1,10,6,7,8,9,5,4,3,2/E:(1,2)(3,4)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,18.4,19.1/rA:35ClSS1P4OO1O1OONC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s3;s4;s2;s2;s4;s4;s2;s2;s11;s11;s5;s1s12s14;s13s14;s10;s10;s8;s9;s12;s13;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27790.inp" -scrdir="/scratch/" chk=000201150-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 000201150 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 35 32 32 31 16 16 16 16 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 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 1 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000243 0.000070 0.104135 0.028880 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.414512e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2229.4048657574 262 588 262 93 93 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.6674609999999 AuxInfo=1/0/N:17,18,19,20,13,16,12,11,15,14,1,10,6,7,8,9,5,4,3,2/E:(1,2)(3,4)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,18.4,19.1/rA:35ClSS1P4OO1O1OONC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s3;s4;s2;s2;s4;s4;s2;s2;s11;s11;s5;s1s12s14;s13s14;s10;s10;s8;s9;s12;s13;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.612267 0.000000 4.857661 7.380417 0.000000 4.324681 7.247814 2.055199 0.000000 3.004395 6.077249 3.272875 1.757879 0.000000 5.527800 1.625013 8.261053 8.070947 6.707143 0.000000 6.827982 1.625020 8.119438 7.821203 6.728748 2.869395 0.000000 4.793293 8.639718 3.252547 1.714154 2.620007 9.287868 9.251275 0.000000 5.605221 7.504413 3.248044 1.720196 2.637483 8.531637 7.720207 2.644632 0.000000 6.413912 1.896422 7.408609 7.786299 6.934248 2.803634 2.802771 9.312474 8.162288 0.000000 4.077614 1.900157 5.716836 5.390193 4.177427 2.832046 2.831477 6.744034 5.730842 3.079060 0.000000 2.784861 2.841399 5.441037 5.096344 3.717522 3.079954 4.075968 6.242834 5.806228 3.853975 1.405119 0.000000 4.641344 2.852917 5.210153 4.719298 3.734828 4.090922 3.105598 6.174582 4.702423 3.841304 1.405758 2.478124 0.000000 2.797229 4.677705 3.716499 2.781464 1.401869 5.371337 5.376172 3.980587 3.401050 5.573296 2.777556 2.454749 2.446578 0.000000 1.807628 4.149831 4.458816 3.876950 2.422961 4.469842 5.201478 4.882807 4.770370 5.064655 2.403105 1.407043 2.833780 1.417942 0.000000 4.118677 4.164043 4.187648 3.377761 2.454285 5.216034 4.493288 4.798818 3.360391 5.064559 2.412793 2.847476 1.409080 1.415527 2.456148 0.000000 6.977108 2.790104 6.975252 7.485873 6.914301 4.103386 3.102484 9.124020 7.670791 1.480740 3.492568 4.497972 3.718999 5.625874 5.468645 4.865256 0.000000 5.880621 2.789933 7.113355 7.709167 6.891446 3.105511 4.102709 9.151552 8.384412 1.480994 3.490101 3.737955 4.472710 5.617563 4.865953 5.455862 2.509315 0.000000 4.509081 9.145399 3.677619 2.749656 3.312655 9.590565 9.966781 1.486932 4.061372 9.751036 7.278665 6.518783 6.967263 4.595967 5.125760 5.683350 9.716017 9.373954 0.000000 6.964562 8.651309 3.675349 2.756193 4.063191 9.793270 8.760449 3.385935 1.486141 9.131407 6.963765 7.142160 5.844113 4.798854 6.155676 4.607632 8.449038 9.383923 4.777832 0.000000 2.943344 2.948458 6.240847 6.009534 4.608255 2.612388 4.394390 7.047612 6.839392 3.874921 2.180142 1.094544 3.462710 3.455573 2.189386 3.941218 4.823026 3.510258 7.145662 8.183531 0.000000 5.734550 2.959269 5.891156 5.448129 4.636912 4.414425 2.648455 6.947124 5.145337 3.846929 2.175591 3.458996 1.094241 3.448056 3.927098 2.189434 3.462960 4.783159 7.859230 6.120150 4.349997 0.000000 4.960912 5.041626 4.147326 3.158713 2.675604 6.202869 5.111424 4.573310 2.619642 5.870487 3.420414 3.941455 2.188955 2.164130 3.437169 1.094710 5.451475 6.361684 5.686809 3.742637 5.034986 2.551157 0.000000 6.400108 3.195224 5.902354 6.518055 6.107410 4.554234 3.648462 8.180372 6.749163 2.185754 3.249985 4.160709 3.264650 4.906950 4.896208 4.182007 1.113327 2.777419 8.783181 7.479221 4.654383 3.157314 4.715618 0.000000 7.850070 3.738086 7.590731 8.312443 7.863186 4.876848 4.007918 9.969822 8.527831 2.092417 4.559481 5.471085 4.798382 6.614242 6.431764 5.886589 1.105010 2.822042 10.523400 9.203361 5.702651 4.511990 6.425638 1.801155 0.000000 7.469185 2.819974 7.439537 7.734321 7.125905 4.293018 2.516948 9.375194 7.685957 2.112498 3.639639 4.863522 3.620788 5.831825 5.829110 4.860347 1.102581 3.433323 10.100520 8.436928 5.284705 3.062191 5.323812 1.816046 1.785049 0.000000 5.669949 2.821555 7.658046 8.096769 7.091416 2.522061 4.295014 9.422778 8.851878 2.113198 3.638344 3.628445 4.847730 5.821158 4.852702 5.821362 3.433710 1.102511 9.544931 9.960964 3.094884 5.260974 6.814005 3.765029 3.808460 4.213672 0.000000 6.820681 3.738100 7.724852 8.526618 7.840528 4.011164 4.876479 9.995402 9.217496 2.092258 4.556915 4.819454 5.442861 6.605629 5.889859 6.415896 2.820482 1.104980 10.184496 10.125028 4.561571 5.657136 7.265141 3.188167 2.685397 3.807655 1.784785 0.000000 5.142824 3.194299 6.069607 6.780089 6.080014 3.651538 4.551819 8.211400 7.571684 2.186228 3.246301 3.296215 4.123508 4.896321 4.190134 4.873693 2.778621 1.113243 8.391538 8.548944 3.225213 4.600255 5.769849 2.581579 3.191834 3.765071 1.815859 1.800816 0.000000 5.403253 10.150034 4.640023 3.634519 4.215539 10.565819 10.929752 2.056234 4.684647 10.818876 8.273371 7.509132 7.927228 5.556136 6.105350 6.609965 10.783520 10.456527 1.099167 5.238737 8.119471 8.795287 6.532978 9.852153 11.602483 11.136632 10.602754 11.276202 9.482052 0.000000 4.759153 9.302671 3.198909 2.954498 3.796523 9.779748 10.200591 2.142492 4.426331 9.696679 7.483384 6.721450 7.212949 4.930510 5.387862 5.989482 9.609446 9.213451 1.105117 4.973577 7.314297 8.100612 6.026293 8.630728 10.330028 10.084622 9.446150 9.934799 8.174121 1.811329 0.000000 3.600762 8.591063 4.054739 3.058948 3.009654 8.880959 9.500392 2.131353 4.459800 9.293648 6.758082 5.854628 6.623975 4.182719 4.466191 5.430093 9.417694 8.868454 1.103063 5.429546 6.380643 7.592148 5.620116 8.557985 10.260516 9.823160 8.926274 9.721296 7.930749 1.811400 1.816003 0.000000 7.629619 8.720157 4.597218 3.635958 4.667468 9.949185 8.623858 4.317262 2.058075 9.261005 7.138374 7.499383 5.893234 5.231199 6.637189 4.771692 8.499615 9.679312 5.761716 1.099432 8.575679 5.987522 3.762479 7.596765 9.260958 8.347651 10.282926 10.425484 8.931219 6.190703 6.032781 6.345948 0.000000 7.119397 8.642876 3.154893 2.925296 4.415108 9.836109 8.818586 3.798761 2.144043 8.891902 7.019595 7.218459 5.941960 5.015552 6.297192 4.803596 8.115806 9.076179 5.023393 1.105477 8.237825 6.201149 4.027190 7.090307 8.771255 8.187110 9.736152 9.724968 8.200983 5.581712 4.976744 5.715360 1.810922 0.000000 7.357315 9.581316 4.133865 3.109487 4.502382 10.643298 9.742622 3.153552 2.130266 10.109535 7.831785 7.878886 6.774440 5.464152 6.776289 5.469449 9.483436 10.290588 4.490038 1.102819 8.887388 7.118137 4.657721 8.501977 10.243498 9.500656 10.821878 11.044434 9.417881 4.733478 4.736105 5.280768 1.809170 1.815924 0.000000 C10H15ClNO5PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.6674609999999 AuxInfo=1/0/N:17,18,19,20,13,16,12,11,15,14,1,10,6,7,8,9,5,4,3,2/E:(1,2)(3,4)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,18.4,19.1/rA:35ClSS1P4OO1O1OONC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s3;s4;s2;s2;s4;s4;s2;s2;s11;s11;s5;s1s12s14;s13s14;s10;s10;s8;s9;s12;s13;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4185726 0.1182647 0.1080894 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= 13861 NPrTT= 66891 LenC2= 11159 LenP2D= 32744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.47D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 251 251 251 251 251 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2416.04750630513 -2414.90823536532 1.139270939810 -2413.88738789328 1.020847472042 -2416.41932065082 -2.531932757547 -2416.76837673218 -0.349056081356 -2416.76861142199 -0.000234689815 -2416.82286450353 -0.054253081538 -2416.82811427782 -0.005249774284 -2416.82974071859 -0.001626440775 -2416.82988301617 -0.000142297580 -2416.83005698596 -0.000173969787 -2416.83013422177 -0.000077235809 -2416.83014237193 -0.000008150166 -2416.83036209327 -0.000219721333 -2416.83036189031 0.000000202961 -2416.83036193314 -0.000000042836 -2416.83036387887 -0.000001945732 -2416.83036406529 -0.000000186411 -2416.83036407839 -0.000000013108 -2416.83036407998 -0.000000001588 -2416.83036408052 -0.000000000538 -2416.83036408051 0.000000000011 -2416.83036408048 0.000000000033 -2416.83036408 23 2.408578945883e+03 -1.016974161424e+04 3.114927438520e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228124 IEndB= 228124 NGot= 402653184 MDV= 402510607 LenX= 402510607 LenY= 402441522 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 4.67D+02 6.56D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 2.66D+02 4.08D+00. 105 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 2.07D+00 1.48D-01. 105 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 2.10D-03 3.15D-03. 88 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 5.28D-07 1.08D-04. 15 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 6.63D-11 7.65D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 6.37D-15 8.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 526 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.837 12.272 207.523 -7.612 6.095 174.145 434.427 24.507 452.311 -25.674 23.283 406.717 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3726.500S Sat Nov 4 08:17:52 2017 -100.72770 -88.30269 -88.08890 -76.53870 -18.83395 -18.82546 -18.82287 -18.77152 -18.77151 -14.04777 -10.01412 -10.00024 -9.97404 -9.97324 -9.96907 -9.95771 -9.95301 -9.94949 -9.93794 -9.93747 -9.20647 -7.89401 -7.68947 -7.03266 -7.01846 -7.01778 -6.50754 -5.91403 -5.91166 -5.91144 -5.71595 -5.70216 -5.70178 -4.72403 -4.72352 -4.72343 -1.01497 -0.98100 -0.97664 -0.95939 -0.88909 -0.85221 -0.84058 -0.79565 -0.73633 -0.71593 -0.70417 -0.66778 -0.66582 -0.65287 -0.65132 -0.60424 -0.58958 -0.56372 -0.54401 -0.50976 -0.48841 -0.48599 -0.47161 -0.46332 -0.44264 -0.43510 -0.43267 -0.42825 -0.42413 -0.42176 -0.41868 -0.41674 -0.41348 -0.39720 -0.39557 -0.39239 -0.37357 -0.37240 -0.36559 -0.35193 -0.35126 -0.32913 -0.31958 -0.31614 -0.31026 -0.28954 -0.28499 -0.28292 -0.26713 -0.26279 -0.25233 -0.24704 -0.24539 -0.24488 -0.23869 -0.23663 -0.21426 -0.11096 -0.09694 -0.08532 -0.08075 -0.05183 -0.04058 -0.03389 -0.02369 -0.00480 0.00584 0.01263 0.05019 0.06159 0.06785 0.07453 0.08669 0.09156 0.09848 0.10288 0.10691 0.12445 0.13136 0.13982 0.14117 0.15105 0.15717 0.15900 0.16084 0.16462 0.16965 0.17096 0.17828 0.19567 0.19876 0.21104 0.21552 0.21992 0.22735 0.23195 0.23416 0.24952 0.25254 0.27016 0.27816 0.28609 0.29064 0.29869 0.30515 0.31208 0.32288 0.33411 0.33617 0.34122 0.35079 0.36379 0.37057 0.37427 0.38508 0.39032 0.41465 0.42702 0.44487 0.44757 0.45663 0.47705 0.47855 0.50064 0.50154 0.51785 0.52024 0.53901 0.54541 0.55559 0.56386 0.57528 0.58380 0.59231 0.60025 0.60344 0.61139 0.61834 0.63162 0.66571 0.66902 0.67737 0.69199 0.70600 0.72037 0.73196 0.73385 0.75711 0.77769 0.78070 0.80189 0.80869 0.82271 0.83585 0.84700 0.86538 0.87788 0.88958 0.89934 0.90540 0.93479 0.94068 0.94430 0.95611 0.96821 0.98383 0.98668 1.02263 1.02647 1.04727 1.05949 1.06207 1.07514 1.08436 1.09356 1.09631 1.11872 1.11942 1.15794 1.18743 1.19282 1.24092 1.32171 1.34918 1.40388 1.45244 1.48506 1.53314 1.58442 1.73524 4.54122 4.66328 4.68413 5.06600 5.09488 5.10780 5.11356 5.13846 5.17518 5.85645 5.88909 5.89476 6.19876 7.26011 7.37958 8.81148 22.22640 22.46557 22.47338 22.49223 22.49726 22.54583 22.56293 22.59682 22.66892 22.74221 31.44307 41.39943 41.43698 41.44063 41.45413 41.53039 166.55763 191.44663 191.62230 217.71521 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl S S P O O O O 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 -0.003835 0.985631 -0.205255 0.877479 -0.481650 -0.530496 -0.530482 -0.454337 -0.468543 -0.233541 -0.112533 -0.211715 -0.210824 0.486748 -0.290402 -0.290891 -0.618211 -0.617529 -0.478184 -0.473971 0.310992 0.287972 0.290561 0.213460 0.252331 0.276539 0.277426 0.252142 0.213955 0.249544 0.241454 0.254921 0.249404 0.241575 0.250269 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl S S P O O O O O N C C C C C C C C C C -0.003835 0.985631 -0.205255 0.877479 -0.481650 -0.530496 -0.530482 -0.454337 -0.468543 -0.233541 -0.112533 0.099277 0.077148 0.486748 -0.290402 -0.000330 0.124119 0.125994 0.267734 0.267276 0.00000 2.45438589e+00 -9.39985629e-01 1.52422913e+00 2.73836751e+02 1.22716255e+01 2.07523410e+02 -7.61159288e+00 6.09456428e+00 1.74145025e+02 -10.4804 0.0014 0.0021 0.0022 1.8945 7.1110 10.4431 21.2121 33.5155 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.1864 21.0191 33.4779 33.8304 47.5062 53.8397 61.6077 75.8896 106.8398 112.5603 113.2419 123.1464 137.6444 153.2188 163.6662 173.6975 203.9023 212.2287 219.7743 233.9682 237.1842 244.1730 256.0693 264.0364 294.5821 296.0476 332.3036 354.6455 373.6181 378.5523 399.2975 414.6111 428.6058 449.9439 456.0051 480.6295 510.1272 564.0665 593.1158 643.2081 689.7301 699.5579 717.0654 724.7338 808.7542 837.4724 842.4385 856.6600 896.0245 951.6494 955.8242 965.7488 968.3127 1015.4413 1030.2243 1053.3136 1080.9819 1108.9310 1113.4871 1116.6248 1130.8195 1131.8870 1137.3750 1173.1179 1207.3662 1210.5959 1243.3755 1368.4948 1380.1447 1406.5990 1418.0841 1423.0858 1424.4558 1447.5487 1456.3651 1458.0390 1459.5385 1464.4000 1469.1551 1469.8903 1471.0076 1477.3795 1573.9309 1578.8528 2919.7279 2923.3606 2988.9641 2991.0733 3042.1230 3044.1680 3097.3105 3098.0881 3098.9362 3099.9437 3138.2412 3141.4924 3155.5564 3162.7388 3172.0333 5.5165 6.7682 5.5957 5.2788 3.3586 3.5469 3.7630 4.6208 4.6474 1.5650 8.2199 2.2303 1.2959 3.0918 5.4138 5.9971 4.6887 5.1964 4.5163 1.1238 4.6063 1.4615 6.8396 5.8134 4.0036 7.7703 7.7430 5.3312 5.5486 5.5150 4.1564 7.1892 9.5503 3.7459 8.7186 6.8099 7.9574 7.4356 5.9250 8.0996 11.0977 11.8414 9.9137 4.5485 15.6117 7.3445 1.4047 4.3642 1.3849 11.3609 13.8492 11.2380 1.3677 1.4395 6.7205 2.1961 1.2275 1.3711 1.2402 1.2428 1.2981 1.2921 1.3176 5.0528 1.7731 2.7837 1.3996 4.0998 7.7210 1.1274 1.1393 1.1232 1.1200 2.4862 1.0468 1.0567 1.0493 1.0502 1.0527 1.0520 1.0448 1.0573 6.8460 8.7383 1.0464 1.0458 1.0303 1.0299 1.0875 1.0863 1.1045 1.0985 1.1051 1.0996 1.1040 1.1040 1.0888 1.0927 1.0976 0.0002 0.0018 0.0037 0.0036 0.0045 0.0061 0.0084 0.0157 0.0313 0.0117 0.0621 0.0199 0.0145 0.0428 0.0854 0.1066 0.1149 0.1379 0.1285 0.0362 0.1527 0.0513 0.2642 0.2388 0.2047 0.4012 0.5038 0.3951 0.4563 0.4656 0.3904 0.7281 1.0337 0.4468 1.0682 0.9269 1.2200 1.3939 1.2280 1.9743 3.1106 3.4143 3.0033 1.4076 6.0164 3.0350 0.5874 1.8870 0.6551 6.0620 7.4547 6.1754 0.7556 0.8745 4.2026 1.4356 0.8451 0.9934 0.9059 0.9130 0.9780 0.9753 1.0042 4.0970 1.5228 2.4037 1.2748 4.5238 8.6651 1.3142 1.3499 1.3402 1.3389 3.0694 1.3081 1.3235 1.3170 1.3270 1.3387 1.3391 1.3321 1.3597 9.9922 12.8339 5.2558 5.2657 5.4232 5.4290 5.9298 5.9310 6.2430 6.2119 6.2529 6.2259 6.4060 6.4191 6.3875 6.4400 6.5070 1.7560 0.2720 2.1731 0.5857 4.5322 2.4942 5.0846 2.9912 2.0650 0.7460 2.2520 2.1366 0.7387 3.6077 1.1618 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