Gaussian 09 GINC-KIMIK2077 CBGUSER 000230693 EM64L-G09RevD.01 4-Jan-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 297.6726999999998 0 1 AuxInfo=1/0/N:16,20,12,18,13,15,10,17,8,19,14,9,11,7,1,6,4,5,3,2/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32ClSOO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s2;;s3s7;s7s8;s2;s8;s9s12;s6s11;s11;s8;s14;s15;s1s17s18;s3;s10;s12;s13;s15;s16;s16;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31859.inp" -scrdir="/scratch/" chk=000230693.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 000230693 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 5 6 7 7 8 8 8 9 10 11 11 12 12 13 14 15 15 16 16 16 17 17 18 18 20 20 20 19 7 11 9 20 6 6 14 9 10 10 12 16 13 21 14 15 13 22 23 17 18 24 25 26 27 19 28 19 29 30 31 32 1.7193 1.7547 1.7508 1.3729 1.45 1.2178 1.2373 1.4617 1.408 1.3892 1.4073 1.4038 1.4938 1.4012 1.0919 1.4057 1.4069 1.3976 1.0907 1.0847 1.4098 1.3874 1.0933 1.1003 1.0991 1.0975 1.3861 1.0956 1.4117 1.0928 1.0929 1.0936 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 4 4 5 2 2 9 10 10 12 3 3 7 7 7 8 2 2 14 8 8 13 9 9 12 6 6 11 11 11 18 8 8 8 25 25 26 14 14 19 15 15 19 1 1 17 3 3 3 30 30 31 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 11 20 5 14 14 9 10 10 12 16 16 7 13 13 8 21 21 14 15 15 13 22 22 12 23 23 11 17 17 18 24 24 25 26 27 26 27 27 19 28 28 19 29 29 17 18 18 30 31 32 31 32 32 103.3635 117.676 124.5942 119.897 115.5087 118.0319 121.6881 120.0078 119.4482 119.7698 120.7801 112.6052 126.5098 120.8778 119.9021 120.183 119.9142 114.8966 125.6812 119.4219 121.2982 119.6823 119.0195 118.4655 121.5023 120.0313 117.6937 120.8735 121.4327 119.8284 119.978 120.1933 110.9976 111.6641 112.7562 107.2205 106.9788 106.9154 117.6972 120.0819 122.2208 119.7298 120.673 119.5972 119.4057 118.7046 121.8897 110.3981 110.3908 101.5427 112.1217 111.0893 110.8226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 11 11 7 7 20 20 9 9 9 4 4 5 5 2 2 10 10 2 2 9 9 12 12 16 16 10 10 16 16 10 10 10 12 12 12 3 3 7 7 2 2 15 15 2 2 14 14 8 8 22 22 6 6 11 11 11 11 24 24 14 14 28 28 15 15 29 29 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 7 7 11 11 9 9 20 20 20 14 14 14 14 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 10 14 15 7 13 30 31 32 11 17 11 17 3 13 3 13 8 21 8 21 7 21 7 21 13 22 13 22 25 26 27 25 26 27 12 23 12 23 6 17 6 17 18 24 18 24 9 23 9 23 19 28 19 28 19 29 19 29 1 18 1 18 1 17 1 17 85.4108 -100.5849 -179.065 1.1197 177.1155 -3.8545 63.8238 -60.7072 -178.2869 178.8727 -1.0743 -1.1692 178.8838 -6.8923 174.0161 178.999 -0.0927 -173.8277 5.8575 0.0603 179.7455 0.0915 -179.5945 179.5929 -0.0932 -0.2172 179.7272 -179.7134 0.231 -68.3656 51.2163 171.6221 111.1289 -129.2891 -8.8834 -178.9855 1.3456 -0.0288 -179.6978 0.0674 -179.986 179.8951 -0.1582 179.9051 -0.2887 0.0974 179.9036 0.1844 179.8583 -179.7604 -0.0864 -179.9301 0.0683 0.1249 -179.8767 -0.0087 179.9917 -179.8144 0.186 179.971 -0.0335 -0.0273 179.9682 179.9719 -0.0235 -0.0285 179.9761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58424 LenC2= 9984 LenP2D= 31346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.08D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00848 0.01031 0.01105 0.01539 0.01639 0.01801 0.01885 0.02003 0.02021 0.02035 0.02047 0.02055 0.02074 0.02083 0.02097 0.02103 0.02111 0.02121 0.02139 0.02150 0.02171 0.02746 0.03817 0.07179 0.07229 0.09613 0.10024 0.10626 0.15374 0.15857 0.15997 0.16000 0.16000 0.16000 0.16001 0.16011 0.16023 0.16038 0.16116 0.16597 0.18260 0.21806 0.22457 0.22820 0.23714 0.24318 0.24815 0.24930 0.24994 0.25000 0.25164 0.25482 0.25791 0.26911 0.27037 0.29631 0.32323 0.33164 0.33640 0.33728 0.33845 0.33892 0.34020 0.34301 0.34441 0.34464 0.34490 0.34628 0.34707 0.35026 0.35450 0.37890 0.38685 0.40725 0.41372 0.41738 0.43736 0.44393 0.45205 0.45519 0.45624 0.45937 0.47201 0.47506 0.49390 0.50964 0.73161 0.79685 0.92220 RFO step: Lambda=-8.46284711D-08. 1 2 3 0.00194797 0.00000155 0.00000000 0.00000086 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.43491 3.49961 3.46242 2.63837 2.77185 2.44349 2.45203 2.78182 2.69291 2.66213 2.68497 2.67335 2.86949 2.67613 2.07164 2.69778 2.68632 2.67196 2.07215 2.06751 2.68046 2.65356 2.06617 2.09127 2.08906 2.08543 2.63720 2.06464 2.67091 2.06702 2.09221 2.09150 2.07732 1.77123 2.05743 2.15649 2.07412 2.05257 2.11258 2.06784 2.09439 2.05186 2.10699 2.12428 2.02906 2.17584 2.07819 2.12273 2.06880 2.09165 2.13666 2.11012 2.03640 2.12561 2.08295 2.07462 2.09357 2.10457 2.08504 2.12569 2.02555 2.13195 2.12954 2.07661 2.07701 1.94234 1.94657 1.94466 1.86868 1.87693 1.88102 2.07271 2.06837 2.14211 2.08218 2.09917 2.10183 2.08736 2.08227 2.11354 1.94276 1.93909 1.83062 1.91700 1.91572 1.91696 1.34896 -1.93138 -3.02491 0.11590 3.08907 -0.06697 1.11069 -1.03169 -3.10189 3.04059 -0.10334 -0.10287 3.03639 -0.14723 3.00795 3.13519 0.00719 -3.00793 0.12971 -0.00359 3.13405 -0.00130 -3.13889 3.12937 -0.00821 0.00258 -3.14137 -3.12798 0.01125 -1.19137 0.89421 2.99706 1.93885 -2.25876 -0.15591 -3.13272 0.01325 -0.00595 3.14002 -0.01248 3.13159 3.12986 -0.00925 -3.13862 0.01120 0.00223 -3.13114 0.00106 3.13832 -3.13818 -0.00092 -3.13070 0.00969 0.00855 -3.13425 0.00528 -3.13418 3.13865 -0.00081 3.13666 -0.00059 -0.00367 -3.14092 3.13976 -0.00616 -0.00397 3.13330 0.00000 0.00002 0.00009 0.00001 0.00000 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0.00003 -0.00006 0.00007 -0.00001 -0.00044 -0.00042 -0.00041 -0.00040 0.00004 0.00009 -0.00008 -0.00003 -0.00009 -0.00005 0.00003 0.00007 0.00003 -0.00002 0.00000 -0.00005 -0.00008 0.00000 -0.00005 0.00003 0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00002 -0.00002 -0.00004 0.00008 0.00006 0.00013 0.00011 -0.00002 -0.00002 -0.00007 -0.00007 0.00008 0.00009 0.00000 0.00001 -0.00009 0.00002 -0.00007 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00001 -0.00008 -0.00013 0.00000 0.00005 0.00000 0.00004 0.00001 -0.00001 0.00014 -0.00002 -0.00005 0.00000 -0.00005 0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00003 0.00003 -0.00003 -0.00011 0.00002 0.00001 0.00000 -0.00001 0.00011 0.00009 0.00000 -0.00001 -0.00002 -0.00003 0.00005 -0.00005 -0.00006 -0.00002 0.00000 -0.00001 -0.00003 0.00009 -0.00007 0.00020 -0.00013 -0.00008 0.00002 -0.00010 0.00005 0.00002 0.00002 -0.00004 0.00003 -0.00001 -0.00003 -0.00005 0.00001 0.00004 0.00011 -0.00014 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00004 -0.00002 0.00006 -0.00003 0.00010 -0.00007 -0.00003 -0.00003 0.00008 0.00002 -0.00002 -0.00002 -0.00012 0.00004 0.00008 -0.00002 -0.00004 0.00007 -0.00007 -0.00002 0.00009 0.00008 0.00004 -0.00015 0.00003 0.00000 -0.00001 -0.00055 -0.00080 0.00084 0.00064 0.00022 0.00010 -0.00003 -0.00015 -0.00008 -0.00067 -0.00065 -0.00075 -0.00072 -0.00024 -0.00012 0.00002 0.00014 0.00027 0.00022 0.00002 -0.00003 -0.00019 -0.00014 -0.00006 -0.00001 0.00021 0.00009 0.00008 -0.00004 -0.00002 -0.00004 -0.00003 0.00011 0.00009 0.00010 0.00001 0.00004 -0.00012 -0.00009 -0.00019 -0.00022 0.00000 -0.00003 0.00012 0.00012 -0.00007 -0.00007 -0.00005 -0.00008 0.00006 0.00003 0.00006 0.00001 0.00009 0.00003 0.00010 0.00004 0.00010 0.00004 -0.00005 -0.00006 0.00001 0.00000 -0.00004 -0.00003 0.00002 0.00003 0.00003 0.00001 0.00029 0.00002 -0.00002 0.00005 0.00004 0.00007 -0.00004 0.00000 -0.00003 0.00001 0.00002 -0.00005 -0.00002 -0.00016 0.00001 -0.00002 -0.00002 -0.00001 0.00004 0.00008 0.00000 -0.00004 -0.00005 -0.00004 0.00003 -0.00005 -0.00012 -0.00003 -0.00003 -0.00004 -0.00002 0.00015 -0.00002 0.00011 -0.00012 0.00000 0.00004 -0.00014 0.00008 -0.00001 0.00001 0.00000 0.00005 0.00000 -0.00005 -0.00006 0.00000 0.00006 0.00028 -0.00020 -0.00007 0.00002 0.00004 -0.00007 0.00001 -0.00001 0.00000 -0.00005 -0.00013 0.00017 0.00001 0.00010 -0.00010 -0.00006 -0.00005 0.00007 0.00003 0.00000 0.00001 -0.00018 0.00007 0.00011 -0.00004 -0.00009 0.00013 -0.00010 -0.00001 0.00011 0.00004 0.00003 -0.00002 -0.00005 0.00000 0.00000 -0.00149 -0.00161 0.00171 0.00147 0.00030 0.00013 -0.00009 -0.00008 -0.00008 -0.00111 -0.00107 -0.00116 -0.00112 -0.00020 -0.00004 -0.00006 0.00011 0.00017 0.00017 0.00005 0.00004 -0.00016 -0.00016 -0.00006 -0.00006 0.00012 0.00009 0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00010 0.00007 0.00010 0.00004 0.00005 -0.00014 -0.00013 -0.00011 -0.00016 0.00012 0.00008 0.00010 0.00010 -0.00013 -0.00013 0.00002 0.00001 0.00006 0.00005 -0.00003 0.00003 0.00002 0.00008 0.00009 0.00004 0.00009 0.00004 -0.00002 -0.00006 -0.00008 -0.00013 -0.00003 0.00001 0.00002 0.00007 3.43494 3.49962 3.46272 2.63840 2.77183 2.44354 2.45207 2.78189 2.69287 2.66213 2.68494 2.67335 2.86951 2.67608 2.07162 2.69762 2.68633 2.67194 2.07213 2.06750 2.68050 2.65364 2.06617 2.09123 2.08901 2.08539 2.63724 2.06459 2.67079 2.06699 2.09218 2.09147 2.07729 1.77138 2.05741 2.15660 2.07400 2.05258 2.11262 2.06770 2.09447 2.05185 2.10700 2.12428 2.02911 2.17584 2.07814 2.12267 2.06880 2.09171 2.13694 2.10992 2.03633 2.12564 2.08299 2.07456 2.09357 2.10457 2.08503 2.12564 2.02542 2.13212 2.12955 2.07670 2.07691 1.94228 1.94653 1.94473 1.86871 1.87694 1.88103 2.07253 2.06844 2.14222 2.08214 2.09908 2.10196 2.08726 2.08226 2.11365 1.94280 1.93912 1.83061 1.91695 1.91572 1.91696 1.34747 -1.93299 -3.02320 0.11737 3.08937 -0.06684 1.11060 -1.03177 -3.10197 3.03948 -0.10440 -0.10403 3.03527 -0.14744 3.00791 3.13513 0.00730 -3.00776 0.12988 -0.00354 3.13409 -0.00146 -3.13905 3.12931 -0.00827 0.00271 -3.14129 -3.12795 0.01124 -1.19137 0.89418 2.99705 1.93895 -2.25869 -0.15581 -3.13268 0.01331 -0.00609 3.13990 -0.01259 3.13143 3.12999 -0.00917 -3.13852 0.01129 0.00210 -3.13127 0.00108 3.13833 -3.13812 -0.00087 -3.13072 0.00972 0.00857 -3.13418 0.00537 -3.13414 3.13874 -0.00077 3.13664 -0.00066 -0.00375 -3.14105 3.13973 -0.00615 -0.00395 3.13336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000018 0.006355 0.001948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.607449e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 5 6 7 7 8 8 8 9 10 11 11 12 12 13 14 15 15 16 16 16 17 17 18 18 20 20 20 19 7 11 9 20 6 6 14 9 10 10 12 16 13 21 14 15 13 22 23 17 18 24 25 26 27 19 28 19 29 30 31 32 1.8177 1.8519 1.8322 1.3962 1.4668 1.293 1.2976 1.4721 1.425 1.4087 1.4208 1.4147 1.5185 1.4161 1.0963 1.4276 1.4215 1.4139 1.0965 1.0941 1.4184 1.4042 1.0934 1.1067 1.1055 1.1036 1.3955 1.0926 1.4134 1.0938 1.1071 1.1068 1.0993 -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|-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 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 7 9 4 4 5 2 2 9 10 10 12 3 3 7 7 7 8 2 2 14 8 8 13 9 9 12 6 6 11 11 11 18 8 8 8 25 25 26 14 14 19 15 15 19 1 1 17 3 3 3 30 30 31 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 11 20 5 14 14 9 10 10 12 16 16 7 13 13 8 21 21 14 15 15 13 22 22 12 23 23 11 17 17 18 24 24 25 26 27 26 27 27 19 28 28 19 29 29 17 18 18 30 31 32 31 32 32 101.4838 117.8819 123.5578 118.8383 117.6038 121.042 118.4784 119.9996 117.5629 120.7219 121.7122 116.2568 124.6666 119.0715 121.6235 118.5333 119.8428 122.4217 120.9011 116.6772 121.7887 119.344 118.8672 119.9525 120.5832 119.4638 121.7931 116.0553 122.1515 122.0136 118.9808 119.0039 111.2881 111.5304 111.4208 107.0677 107.5404 107.7748 118.7577 118.5087 122.7336 119.3 120.2738 120.426 119.5968 119.3056 121.0972 111.3118 111.1016 104.887 109.836 109.7628 109.8339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 11 11 7 7 20 20 9 9 9 4 4 5 5 2 2 10 10 2 2 9 9 12 12 16 16 10 10 16 16 10 10 10 12 12 12 3 3 7 7 2 2 15 15 2 2 14 14 8 8 22 22 6 6 11 11 11 11 24 24 14 14 28 28 15 15 29 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 7 7 11 11 9 9 20 20 20 14 14 14 14 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 10 14 15 7 13 30 31 32 11 17 11 17 3 13 3 13 8 21 8 21 7 21 7 21 13 22 13 22 25 26 27 25 26 27 12 23 12 23 6 17 6 17 18 24 18 24 9 23 9 23 19 28 19 28 19 29 19 29 1 18 1 18 1 17 1 77.2895 -110.6598 -173.3148 6.6404 176.9908 -3.8368 63.6378 -59.1116 -177.7251 174.2131 -5.9208 -5.8938 173.9723 -8.4358 172.3429 179.6333 0.412 -172.3416 7.4317 -0.2056 179.5677 -0.0747 -179.8451 179.2999 -0.4705 0.1481 -179.9875 -179.2199 0.6445 -68.2605 51.2344 171.7188 111.0877 -129.4173 -8.9329 -179.4915 0.7593 -0.3407 179.9101 -0.7152 179.4269 179.3279 -0.53 -179.8298 0.6414 0.1278 -179.401 0.0605 179.8126 -179.8045 -0.0524 -179.3757 0.555 0.4899 -179.5795 0.3025 -179.5752 179.8312 -0.0465 179.7173 -0.0339 -0.2102 -179.9615 179.8951 -0.3529 -0.2273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.6726999999998 AuxInfo=1/0/N:16,20,12,18,13,15,10,17,8,19,14,9,11,7,1,6,4,5,3,2/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32ClSOO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s2;;s3s7;s7s8;s2;s8;s9s12;s6s11;s11;s8;s14;s15;s1s17s18;s3;s10;s12;s13;s15;s16;s16;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.251271 0.000000 6.969955 2.779771 0.000000 5.325424 4.046401 5.930433 0.000000 6.241605 2.194804 4.407061 2.173723 0.000000 5.183714 2.837335 4.840048 1.217799 1.237336 0.000000 6.978432 1.754692 2.313754 5.758792 3.942237 4.541569 0.000000 8.603661 4.051465 4.160068 8.002077 6.165357 6.794001 2.420618 0.000000 7.367274 2.717268 1.372936 6.498529 4.769015 5.314118 1.407988 2.794890 0.000000 7.648977 2.751300 3.608590 6.633199 4.809522 5.434324 1.389178 1.407272 2.422530 0.000000 4.506361 1.750783 3.302481 3.563801 2.651043 2.454061 2.750323 4.876232 3.473563 3.658593 0.000000 8.913043 4.539254 3.709032 8.535951 6.710346 7.319356 2.790023 1.403801 2.404877 2.427664 5.306242 0.000000 8.353052 4.032761 2.477417 7.889113 6.134280 6.697657 2.443550 2.441768 1.401235 2.821868 4.741218 1.397565 0.000000 3.983347 2.667106 4.353218 2.322510 2.285883 1.461685 4.055308 6.225960 4.760461 4.944380 1.405721 6.694209 6.080942 0.000000 3.989703 2.813911 3.504695 4.746693 4.057756 3.749126 3.030109 4.705041 3.508105 3.750535 1.406914 5.017218 4.517437 2.428688 0.000000 9.541745 5.255862 5.652753 9.058446 7.247974 7.881062 3.785308 1.493796 4.288667 2.509856 6.037026 2.519589 3.809862 7.332798 5.815931 0.000000 2.686505 4.009061 5.338563 2.796472 3.577820 2.497801 5.204672 7.235552 5.802647 6.030871 2.455742 7.665288 7.045543 1.409821 2.832159 8.292099 0.000000 2.698224 4.076453 4.638786 4.991169 4.886105 4.248635 4.414012 5.939200 4.790680 5.060202 2.417865 6.216084 5.712795 2.787630 1.387392 6.950713 2.445774 0.000000 1.719270 4.532258 5.429265 4.176879 4.678447 3.744693 5.317693 7.085662 5.785618 6.049042 2.787300 7.433462 6.861846 2.392792 2.420846 8.099078 1.386101 1.411743 0.000000 7.741535 4.207284 1.449977 7.012098 5.640818 6.017646 3.656235 5.091000 2.415918 4.832578 4.597091 4.279485 2.885545 5.534149 4.627704 6.562353 6.367984 5.568288 6.357875 0.000000 7.649135 2.914652 4.469339 6.423505 4.671048 5.283260 2.155730 2.169138 3.414769 1.091869 3.765107 3.418139 3.913725 4.890530 3.991168 2.716163 5.964304 5.217073 6.072257 5.784279 0.000000 9.784698 5.629211 4.613804 9.623961 7.796469 8.407767 3.880720 2.162567 3.392418 3.416047 6.360159 1.090704 2.149825 7.755580 5.973124 2.729088 8.682987 7.098820 8.370745 4.949659 4.319222 0.000000 8.860682 4.889357 2.790677 8.581459 6.895224 7.423997 3.433648 3.420609 2.174466 3.906473 5.504863 2.155687 1.084658 6.793717 5.212180 4.674367 7.689267 6.299607 7.449596 2.617144 4.998313 2.469559 0.000000 4.853629 3.012095 3.210826 5.701859 4.710121 4.623285 2.563191 3.844484 2.890109 3.124750 2.170681 4.062860 3.662584 3.421194 1.093297 4.965261 3.925452 2.155421 3.415886 4.278706 3.558170 4.964338 4.372166 0.000000 10.229896 5.477642 6.121629 9.220944 7.314956 8.070932 4.173670 2.149430 4.790544 2.883351 6.487039 3.193215 4.411718 7.709042 6.476820 1.100315 8.768522 7.673470 8.725743 7.071477 2.871632 3.403278 5.283377 5.725619 0.000000 9.116410 5.411334 6.124496 8.961662 7.313137 7.823619 4.109659 2.156737 4.805921 2.779094 5.952275 3.303259 4.498673 7.188280 5.631117 1.099057 8.031048 6.638241 7.765203 7.136114 2.673153 3.577192 5.406555 4.834093 1.770494 0.000000 10.235047 6.174903 6.191140 10.042906 8.233725 8.851635 4.585788 2.168946 4.822613 3.436831 6.898562 2.649375 4.043396 8.237385 6.544381 1.097526 9.148648 7.623838 8.852762 6.914062 3.782741 2.400674 4.717025 5.600406 1.766508 1.764774 0.000000 2.871704 4.840749 6.244731 2.519177 3.945436 2.726302 6.183242 8.262100 6.793908 7.015392 3.443614 8.716303 8.073073 2.176278 3.927614 9.300103 1.095552 3.448854 2.177347 7.223550 6.883562 9.746125 8.701608 5.020905 9.725593 9.023571 10.185061 0.000000 2.832684 4.970970 5.190462 6.062456 5.956529 5.341383 5.010626 6.198925 5.245760 5.524902 3.414921 6.384493 5.953433 3.880222 2.160069 7.122389 3.424456 1.092785 2.170508 5.965755 5.741020 7.152187 6.455697 2.494710 7.952801 6.753315 7.674714 4.339849 0.000000 7.607553 4.807644 2.097989 7.629142 6.378885 6.627563 4.043953 5.169155 2.742762 5.089118 4.923134 4.223771 2.875961 5.929461 4.632459 6.588899 6.596535 5.429142 6.354044 1.092912 6.084016 4.762415 2.406512 4.149731 7.238456 7.109674 6.819751 7.503626 5.628719 0.000000 8.795353 4.691352 2.098393 7.690337 6.138310 6.684929 4.001250 5.143686 2.721004 5.048402 5.391231 4.217742 2.881253 6.355331 5.523163 6.560686 7.300057 6.559029 7.364326 1.093561 6.034334 4.767618 2.444892 5.098017 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10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74381 1.22405 0.97436 1.00991 1.08808 0.92624 1.79199 1.79525 1.80176 0.22761 0.22753 0.22742 0.79312 0.83258 0.91080 0.70391 0.77987 0.93699 0.74115 1.22715 0.98037 1.00383 1.10648 0.85274 1.78948 1.79971 1.80525 0.21156 0.21032 0.20945 0.59441 0.72134 0.79165 0.27574 0.55073 0.71222 1.13229 0.85936 0.94421 0.89331 1.16833 1.23683 1.04578 0.36566 0.40654 0.19802 1.13259 0.85894 0.98113 0.90585 0.98425 1.26564 1.10271 0.20750 0.39301 0.35297 1.13265 0.85882 0.98390 0.92644 1.04474 1.17080 1.13104 0.17751 0.36133 0.38832 1.15946 0.83055 0.89552 0.56780 0.96538 1.01765 1.01083 0.03985 0.21884 0.27321 1.17423 0.81382 0.73380 0.62776 0.90158 0.85238 0.90721 0.09733 0.21252 0.08670 1.17435 0.81405 0.75676 0.35195 0.88860 0.80920 0.90466 -0.13657 0.12201 -0.17010 1.17439 0.81383 0.77544 0.28143 0.84993 0.80817 0.90097 -0.03234 0.15356 -0.12215 1.17437 0.81393 0.75172 0.54066 0.89489 0.79696 0.93460 0.02363 0.18613 0.26299 1.17432 0.81387 0.74452 0.67624 0.89780 0.89822 0.83449 0.03710 0.13931 0.23832 1.17438 0.81399 0.75201 0.55890 0.90971 0.80243 0.90988 0.20371 0.22134 0.08668 1.17428 0.81407 0.74676 0.51024 0.88895 0.83370 0.93440 0.05771 0.21752 0.17070 1.17428 0.81390 0.76138 0.34146 0.93866 0.81688 0.85449 -0.33606 0.01962 0.14894 1.17433 0.81404 0.75507 0.49973 0.95629 0.86989 0.80833 0.09386 -0.05085 0.15002 1.17415 0.81430 0.72393 0.72511 0.91062 0.91730 0.92331 0.20340 0.21121 0.22237 1.17433 0.81401 0.75181 0.53765 0.95114 0.87397 0.80921 0.17992 0.07567 0.16636 1.17438 0.81402 0.75552 0.53513 0.90077 0.91181 0.80634 -0.04930 0.19194 0.20823 1.17434 0.81400 0.75251 0.60155 0.86580 0.87454 0.87019 -0.04069 0.01853 0.18363 1.17432 0.81426 0.75173 0.68374 0.98418 0.94979 0.71778 0.21988 0.17649 0.06513 0.51600 0.21911 0.51863 0.24475 0.51891 0.23128 0.51024 0.22203 0.51016 0.25354 0.51158 0.25937 0.51397 0.26083 0.50227 0.19404 0.51171 0.22686 0.51729 0.26114 0.51625 0.25583 0.51314 0.23718 -4.4589 -3.0220 4.1533 6.8018 -128.5913 -135.1600 -121.6622 -2.4159 1.5991 11.0802 -0.1201 -6.6888 6.8090 -2.4159 1.5991 11.0802 -155.8216 36.5795 55.0434 -48.8313 -5.5223 25.9747 -62.7227 19.2306 35.2346 7.8291 -6376.6662 -1886.7375 -1356.2389 409.2031 296.7197 331.8821 94.1464 250.6351 142.5040 -1490.5294 -1311.2688 -554.2035 103.0530 136.7045 64.4126 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 0 297.6726999999998 AuxInfo=1/0/N:16,20,12,18,13,15,10,17,8,19,14,9,11,7,1,6,4,5,3,2/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32ClSOO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s2;;s3s7;s7s8;s2;s8;s9s12;s6s11;s11;s8;s14;s15;s1s17s18;s3;s10;s12;s13;s15;s16;s16;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.499341 0.000000 6.845402 3.023387 0.000000 5.266656 4.487314 6.243685 0.000000 6.402370 2.662698 5.012057 2.282652 0.000000 5.230251 3.199233 5.160191 1.293039 1.297558 0.000000 7.087053 1.851916 2.395900 6.199296 4.511260 4.923130 0.000000 8.778563 4.152019 4.259926 8.517932 6.763474 7.234257 2.470279 0.000000 7.302373 2.860420 1.396167 6.841908 5.344585 5.635462 1.425025 2.866338 0.000000 7.871424 2.811068 3.695614 7.154418 5.372942 5.867691 1.408739 1.420824 2.454121 0.000000 4.667239 1.832236 3.363383 3.687899 2.828765 2.533664 2.852679 5.067699 3.530097 3.830047 0.000000 8.927775 4.658343 3.759978 8.968656 7.317691 7.708171 2.814607 1.414676 2.450343 2.424912 5.446712 0.000000 8.254134 4.166012 2.490781 8.242387 6.726958 7.031650 2.448940 2.471432 1.416146 2.817563 4.824169 1.413943 0.000000 4.102408 2.863552 4.436125 2.382263 2.370818 1.472076 4.229577 6.473903 4.853015 5.193609 1.427601 6.867959 6.185878 0.000000 4.103125 2.837796 3.385690 4.805809 4.242884 3.798791 2.995741 4.798917 3.404249 3.822975 1.421540 5.033255 4.449103 2.425091 0.000000 9.819546 5.350169 5.777791 9.630876 7.834216 8.354909 3.858743 1.518469 4.384709 2.555166 6.271129 2.562304 3.868570 7.633250 5.982571 0.000000 2.785169 4.191025 5.295646 2.725303 3.623605 2.452199 5.317041 7.428277 5.793323 6.242257 2.491029 7.747890 7.037191 1.418438 2.821531 8.561706 0.000000 2.795809 4.157636 4.436051 4.994326 5.050022 4.278519 4.375247 5.996219 4.624438 5.131331 2.471628 6.152382 5.547230 2.808166 1.404203 7.100471 2.445959 0.000000 1.817674 4.681783 5.279005 4.120316 4.786460 3.737577 5.356652 7.208050 5.681596 6.198190 2.849615 7.425083 6.749715 2.421616 2.431456 8.313124 1.395549 1.413385 0.000000 7.523853 4.473761 1.466799 7.307295 6.270421 6.342179 3.739176 5.165795 2.452791 4.905750 4.680382 4.304831 2.891798 5.619129 4.528391 6.656924 6.299400 5.335330 6.160843 0.000000 7.978843 2.897391 4.554307 6.976710 5.154057 5.713474 2.159101 2.184198 3.438487 1.096263 3.933616 3.425116 3.913674 5.165124 4.097471 2.764921 6.240329 5.364504 6.305637 5.861502 0.000000 9.769173 5.753911 4.651416 10.053234 8.412367 8.797481 3.911089 2.173495 3.436387 3.423074 6.506274 1.096536 2.167642 7.927622 5.998419 2.770689 8.755833 7.028907 8.348095 4.949533 4.339271 0.000000 8.663989 5.042487 2.774667 8.889692 7.491057 7.733350 3.447901 3.452504 2.186114 3.911483 5.572500 2.172111 1.094079 6.866416 5.120358 4.733709 7.625583 6.077654 7.268515 2.579982 5.007659 2.481490 0.000000 4.953605 2.957096 3.066716 5.790361 4.928515 4.696362 2.419938 3.861916 2.726388 3.087120 2.173103 4.028856 3.553287 3.420790 1.093371 5.058680 3.914795 2.157800 3.418618 4.176758 3.543532 4.955063 4.265583 0.000000 10.555553 5.553049 6.250606 9.857682 7.909691 8.580670 4.251095 2.179589 4.887909 2.936670 6.717469 3.240492 4.472951 8.031753 6.639495 1.106654 9.073769 7.841008 8.972920 7.169979 2.931338 3.452302 5.346342 5.799051 0.000000 9.467208 5.493212 6.259659 9.518125 7.842899 8.277440 4.183051 2.181728 4.902405 2.828273 6.205827 3.345835 4.557499 7.505204 5.845719 1.105481 8.339977 6.855260 8.040010 7.244662 2.726890 3.620964 5.467861 4.976768 1.779017 0.000000 10.449063 6.275639 6.288156 10.583101 8.826800 9.306736 4.645980 2.178898 4.902101 3.469764 7.119767 2.676555 4.087214 8.511985 6.692802 1.103562 9.377557 7.734512 9.019207 6.973169 3.828813 2.428269 4.758786 5.691986 1.782878 1.784598 0.000000 2.958954 5.027736 6.211214 2.331817 3.900647 2.611787 6.310448 8.468913 6.795605 7.243374 3.462858 8.808479 8.072500 2.164488 3.913492 9.587108 1.092563 3.451451 2.188650 7.158754 7.181034 9.826522 8.641155 5.006844 10.056808 9.348250 10.428899 0.000000 2.928234 5.009244 4.897582 6.059549 6.124729 5.372113 4.888945 6.155447 4.983273 5.507553 3.458664 6.204707 5.669808 3.901965 2.171837 7.182963 3.434777 1.093821 2.181733 5.620015 5.816617 6.960435 6.104948 2.485804 8.033265 6.897863 7.690395 4.358471 0.000000 7.343058 5.087165 2.134881 7.885459 6.995352 6.934353 4.133769 5.241480 2.795964 5.163673 5.039008 4.246393 2.888965 6.018947 4.566872 6.679216 6.517798 5.190744 6.139299 1.107148 6.164226 4.752858 2.368069 4.100196 7.332447 7.215386 6.871625 7.421692 5.259048 0.000000 8.611118 4.951893 2.131992 8.070630 6.828202 7.071396 4.079747 5.191201 2.760809 5.104104 5.486511 4.216191 2.873511 6.476188 5.434538 6.621571 7.272694 6.348500 7.201662 1.106777 6.096703 4.733734 2.390471 4.988205 7.029012 7.350026 6.862372 8.124762 6.633351 1.811722 0.000000 7.333209 4.781268 2.046555 6.935207 6.141203 6.113873 4.440852 6.142190 3.322939 5.724518 4.809426 5.368533 3.961415 5.497986 4.795917 7.650761 6.088997 5.454929 6.056897 1.099269 6.599217 6.044896 3.674298 4.682331 8.133618 8.195784 8.023587 6.831009 5.823454 1.804774 1.805255 0.000000 0.4039962 0.1599448 0.1431781 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= 231 231 232 232 232 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58424 LenC2= 9895 LenP2D= 30846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.53D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 232 232 232 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1677.43997847562 -1677.13256740262 0.307411073002 -1671.13539097624 5.997176426378 -1677.51982371373 -6.384432737487 -1676.50115137572 1.018672338010 -1677.83867139237 -1.337520016655 -1677.81077082881 0.027900563559 -1677.82784748625 -0.017076657431 -1677.87403797631 -0.046190490065 -1677.87473234811 -0.000694371802 -1677.87485624274 -0.000123894625 -1677.87487486055 -0.000018617813 -1677.87487788710 -0.000003026549 -1677.87487460365 0.000003283450 -1677.87487607384 -0.000001470191 -1677.87487418385 0.000001889992 -1677.87487677277 -0.000002588927 -1677.87487789524 -0.000001122471 -1677.87487793400 -0.000000038755 -1677.87487793454 -0.000000000539 -1677.87487793461 -0.000000000074 -1677.87487793456 0.000000000055 -1677.87487793 22 1.673393173684e+03 -7.501752164866e+03 2.375990597300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. -1.75426104e+00 -1.18895937e+00 1.63404549e+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 17 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.035739186 -0.029718874 0.010360390 -0.034080206 0.024088611 -0.016885558 0.007067803 0.004080895 0.008009994 0.094378574 0.022324321 -0.027023140 -0.039261523 0.058037383 -0.028474211 -0.004086121 -0.059463302 0.033882920 -0.018412506 -0.020609374 0.013825956 -0.006461434 -0.003631393 -0.001040160 -0.002298641 -0.002986350 -0.003255377 -0.003876225 -0.002035122 -0.002523827 0.004559224 0.000994637 -0.001373399 -0.005359112 -0.002942242 -0.000392375 0.002063218 0.004522732 0.006210782 0.009369487 -0.010363090 0.004314649 -0.009384135 -0.000831415 0.003242474 -0.008197010 -0.005427564 -0.006838924 0.004110860 0.011634306 -0.007325800 0.001604281 -0.006135619 0.002985805 -0.022165928 0.014289098 -0.003978798 0.013419625 0.005064897 -0.004279580 0.001449899 -0.000425560 -0.002598664 -0.003370991 -0.001570429 0.000651484 -0.001083281 0.001422034 0.006398680 -0.000490383 0.000492828 -0.000475941 -0.001819762 0.001701076 -0.004022323 0.001821877 -0.003018395 -0.003031990 -0.002801207 -0.000681272 0.003330828 -0.001755055 0.000330402 0.000058711 -0.000196577 -0.000800567 0.000464371 -0.002234187 -0.004585013 0.007971758 -0.006420187 0.004438554 0.003926559 -0.001829563 0.001803805 0.007884706 0.094378574 0.017134763 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1677.92441893845 -1677.92458024072 -0.000161302272 -1677.92457372151 0.000006519205 -1677.92458146161 -0.000007740101 -1677.92458214838 -0.000000686763 -1677.92473128375 -0.000149135370 -1677.92473425081 -0.000002967061 -1677.92473393180 0.000000319006 -1677.92473425232 -0.000000320513 -1677.92473429813 -0.000000045817 -1677.92473430126 -0.000000003128 -1677.92473430138 -0.000000000119 -1677.92473430144 -0.000000000063 -1677.92473430148 -0.000000000042 -1677.92473430 14 1.671709393263e+03 -7.402252793291e+03 2.327227497862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.716841 -88.119030 -18.810607 -18.799272 -18.795436 -14.207348 -9.986975 -9.986486 -9.985714 -9.977159 -9.964960 -9.948245 -9.946248 -9.944975 -9.940079 -9.930305 -9.926488 -9.925802 -9.925458 -9.904453 -9.195815 -7.718803 -7.021749 -7.007761 -7.007391 -5.742160 -5.736606 -5.728452 -1.105525 -0.988228 -0.950287 -0.839044 -0.804434 -0.793794 -0.749931 -0.739033 -0.716025 -0.698643 -0.671037 -0.664287 -0.636090 -0.618057 -0.581959 -0.562709 -0.541679 -0.533385 -0.497842 -0.486270 -0.467438 -0.463769 -0.459837 -0.453182 -0.433471 -0.429923 -0.424885 -0.416838 -0.413945 -0.405282 -0.393123 -0.385252 -0.374087 -0.373755 -0.359812 -0.355382 -0.346615 -0.338270 -0.329722 -0.318658 -0.314509 -0.294360 -0.287836 -0.282269 -0.270664 -0.263835 -0.258485 -0.254779 -0.246581 -0.232741 -0.212145 -0.205881 -0.135318 -0.068708 -0.064505 -0.052935 -0.045247 -0.028355 0.004094 0.011260 0.035820 0.070260 0.075378 0.076675 0.085658 0.090801 0.094195 0.106857 0.117645 0.133043 0.136901 0.143719 0.148295 0.151383 0.155996 0.158873 0.162902 0.170721 0.175214 0.177296 0.184654 0.189592 0.213190 0.218324 0.226922 0.235239 0.241139 0.249219 0.254407 0.264900 0.276652 0.279237 0.287303 0.299070 0.302683 0.307564 0.312729 0.318873 0.320570 0.333870 0.336294 0.343798 0.352731 0.356077 0.358156 0.365314 0.367579 0.378484 0.380805 0.387869 0.391632 0.399179 0.405290 0.415181 0.420434 0.430376 0.440465 0.449917 0.462796 0.467801 0.476282 0.486143 0.498939 0.505077 0.507185 0.530977 0.541947 0.546123 0.567605 0.587730 0.596258 0.598649 0.602642 0.616660 0.632381 0.648381 0.674862 0.681965 0.682972 0.692608 0.697185 0.703300 0.718469 0.734468 0.751029 0.762819 0.773896 0.802736 0.819799 0.831588 0.849244 0.860864 0.876554 0.901339 0.929335 0.931172 0.937126 0.962468 0.971922 0.978624 0.989744 1.014239 1.025739 1.032636 1.042560 1.056457 1.062804 1.091069 1.102396 1.118719 1.127930 1.150678 1.195201 1.234842 1.262147 1.278750 1.307942 1.317726 1.376605 1.425696 1.442162 1.557693 1.747755 1.787544 5.138512 5.162776 5.316740 5.862230 5.895405 5.896870 7.527121 8.797721 22.231819 22.301309 22.500290 22.507801 22.526274 22.546514 22.564349 22.613967 22.642392 22.647958 22.653398 22.691660 22.751343 22.773765 31.349618 41.453756 41.548379 41.559089 191.796318 217.699612 137.016884 121.095980 29.116132 29.116627 29.116864 22.046685 15.955957 15.956067 15.954428 15.955557 15.958198 15.954182 15.954497 15.953274 15.954368 15.956304 15.954364 15.954234 15.954970 15.956103 21.398146 18.394638 20.478910 20.497704 20.497783 17.454259 17.462993 17.474042 2.486039 2.537607 2.809749 1.732241 1.731073 2.190737 1.844439 2.015753 1.706062 1.824237 1.819453 1.771049 2.022428 1.633806 1.552325 1.500785 2.001974 1.754490 1.570340 1.986624 1.661144 1.711436 1.600009 1.355252 2.090470 1.184480 1.756653 1.336447 1.252889 1.645652 1.376825 0.953724 1.730392 1.160105 1.313361 1.219518 1.381079 1.561067 1.500810 1.630657 1.919798 2.055139 1.530940 2.394666 2.039349 1.466410 2.088355 2.194854 1.583645 2.533248 1.825167 1.769795 2.433909 1.526367 1.564017 1.848142 1.651096 2.720033 2.398637 2.337943 2.025040 1.799351 1.389848 2.629575 2.407417 1.325546 1.075632 1.473183 1.190303 1.395847 1.416605 1.156907 1.745190 1.511976 1.233540 1.522176 1.467502 1.129971 1.774160 1.760551 2.086775 1.761827 1.405890 1.278567 1.888237 1.366565 1.372288 1.395419 1.293239 1.288186 1.727365 1.412061 1.423048 1.689933 1.875856 1.765507 1.498066 1.627003 1.873062 1.611891 1.537554 1.664457 1.980584 2.071376 2.109961 1.848617 1.774008 2.028483 1.844709 2.036313 1.744769 1.709111 2.159592 1.928758 2.153349 2.280127 2.224782 2.203544 1.876241 2.286336 1.842542 1.966651 1.896862 2.272659 2.313636 2.237214 2.136944 2.682245 2.514740 2.646400 2.481172 3.153494 2.707427 2.705490 2.357273 2.605482 2.920141 2.326752 2.731457 2.550303 2.625998 2.516246 2.353595 2.482160 2.567541 2.485986 2.769765 2.634835 2.632840 2.397827 2.780840 2.860096 2.989209 2.815555 2.895255 2.908228 2.782814 2.953502 2.842136 2.937793 2.924176 2.918527 2.773615 2.627205 2.772841 2.764941 2.675115 2.768755 2.763136 3.216751 3.378196 3.102367 2.980314 2.838806 2.717199 2.686856 2.857880 2.900558 4.005247 2.961493 3.041141 4.896848 5.371677 5.432959 13.847701 13.848736 13.871844 16.518188 16.513756 16.580046 29.828956 34.860734 57.408554 57.406164 57.390856 57.407653 57.410856 57.405311 57.409246 57.400375 57.389060 57.396989 57.395381 57.397433 57.384236 57.383780 80.066773 105.851549 105.840816 105.838527 495.388915 561.924771 1.671709393263D+03 PT5621.300S Thu Jan 4 03:41:15 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl S O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.004715 0.416426 -0.250338 -0.184587 -0.175551 0.020916 -0.407331 0.485091 0.396771 -0.379882 -0.454177 -0.433013 -0.348311 0.466461 -0.070723 -0.825710 -0.334081 -0.248845 -0.114412 -0.537316 0.264884 0.236616 0.249811 0.267737 0.236299 0.229052 0.225196 0.303696 0.261434 0.221574 0.227922 0.249677 0.00000 -14.20735 -9.98697 -9.98649 -9.98571 -9.97716 -9.96496 -9.94825 -9.94625 -9.94497 -9.94008 -9.93031 -9.92649 -9.92580 -9.92546 -9.90445 -9.19581 -7.71880 -7.02175 -7.00776 -7.00739 -5.74216 -5.73661 -5.72845 -1.10552 -0.98823 -0.95029 -0.83904 -0.80443 -0.79379 -0.74993 -0.73903 -0.71603 -0.69864 -0.67104 -0.66429 -0.63609 -0.61806 -0.58196 -0.56271 -0.54168 -0.53339 -0.49784 -0.48627 -0.46744 -0.46377 -0.45984 -0.45318 -0.43347 -0.42992 -0.42488 -0.41684 -0.41395 -0.40528 -0.39312 -0.38525 -0.37409 -0.37375 -0.35981 -0.35538 -0.34661 -0.33827 -0.32972 -0.31866 -0.31451 -0.29436 -0.28784 -0.28227 -0.27066 -0.26383 -0.25849 -0.25478 -0.24658 -0.23274 -0.21215 -0.20588 -0.13532 -0.06871 -0.06451 -0.05293 -0.04525 -0.02836 0.00409 0.01126 0.03582 0.07026 0.07538 0.07667 0.08566 0.09080 0.09420 0.10686 0.11765 0.13304 0.13690 0.14372 0.14830 0.15138 0.15600 0.15887 0.16290 0.17072 0.17521 0.17730 0.18465 0.18959 0.21319 0.21832 0.22692 0.23524 0.24114 0.24922 0.25441 0.26490 0.27665 0.27924 0.28730 0.29907 0.30268 0.30756 0.31273 0.31887 0.32057 0.33387 0.33629 0.34380 0.35273 0.35608 0.35816 0.36531 0.36758 0.37848 0.38080 0.38787 0.39163 0.39918 0.40529 0.41518 0.42043 0.43038 0.44046 0.44992 0.46280 0.46780 0.47628 0.48614 0.49894 0.50508 0.50718 0.53098 0.54195 0.54612 0.56760 0.58773 0.59626 0.59865 0.60264 0.61666 0.63238 0.64838 0.67486 0.68196 0.68297 0.69261 0.69718 0.70330 0.71847 0.73447 0.75103 0.76282 0.77390 0.80274 0.81980 0.83159 0.84924 0.86086 0.87655 0.90134 0.92933 0.93117 0.93713 0.96247 0.97192 0.97862 0.98974 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29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74384 1.22401 0.97468 1.01024 1.08980 0.92851 1.79187 1.79497 1.80059 0.22806 0.22799 0.22779 0.78591 0.82349 0.89259 0.74940 0.81401 0.93164 0.74114 1.22719 0.98006 1.00487 1.10240 0.87001 1.78809 1.80064 1.80382 0.21210 0.21041 0.20981 0.57167 0.72920 0.77153 0.27688 0.62686 0.69400 1.13233 0.85935 0.94557 0.90370 1.16243 1.24174 1.02608 0.36890 0.41631 0.19392 1.13276 0.85883 0.99050 0.93120 0.88883 1.24418 1.15426 0.19531 0.41697 0.39858 1.13278 0.85880 0.99220 0.93796 1.09559 1.11261 1.07329 0.28097 0.34906 0.36125 1.15965 0.83048 0.89210 0.65221 0.94565 0.98772 0.97975 0.06160 0.21917 0.26715 1.17436 0.81391 0.72977 0.66735 0.85713 0.84514 0.88686 0.13964 0.23603 0.06600 1.17440 0.81407 0.75609 0.38000 0.87698 0.79997 0.90188 -0.11082 0.12981 -0.17776 1.17444 0.81389 0.77309 0.32008 0.83618 0.80219 0.89453 -0.01635 0.15526 -0.16069 1.17440 0.81396 0.75252 0.55707 0.88301 0.78824 0.93647 0.00787 0.18484 0.25744 1.17443 0.81393 0.74021 0.70173 0.87543 0.86614 0.82394 0.01490 0.16968 0.21726 1.17441 0.81401 0.75243 0.57162 0.90093 0.79331 0.91004 0.20173 0.22275 0.07388 1.17432 0.81409 0.74680 0.52594 0.87909 0.82533 0.93209 0.06271 0.22149 0.16293 1.17435 0.81394 0.76245 0.37872 0.92289 0.81558 0.84128 -0.33133 0.01582 0.13377 1.17437 0.81405 0.75664 0.51069 0.95650 0.85436 0.80702 0.11315 -0.04859 0.12040 1.17419 0.81433 0.72298 0.73279 0.89952 0.91395 0.91904 0.19573 0.21239 0.22048 1.17435 0.81401 0.75397 0.55351 0.95916 0.86028 0.80707 0.18157 0.07436 0.15095 1.17440 0.81404 0.75639 0.54313 0.89751 0.89809 0.81315 -0.03714 0.19268 0.21389 1.17446 0.81400 0.74713 0.65197 0.84720 0.84867 0.85142 -0.05028 0.03018 0.16188 1.17435 0.81430 0.74890 0.69103 0.97957 0.95206 0.70327 0.22431 0.18507 0.06241 0.51295 0.22402 0.51569 0.25064 0.51461 0.23943 0.51044 0.22345 0.50708 0.25518 0.50834 0.26061 0.51096 0.26463 0.50081 0.18792 0.51048 0.22666 0.51167 0.26796 0.51107 0.26199 0.51206 0.23406 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl S O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.039393 0.379327 -0.250322 -0.211411 -0.194508 0.004529 -0.416197 0.455388 0.407376 -0.355814 -0.397667 -0.415110 -0.344782 0.472532 -0.058596 -0.805395 -0.329221 -0.266116 -0.076624 -0.535276 0.263026 0.233667 0.245961 0.266110 0.237739 0.231041 0.224411 0.311268 0.262854 0.220376 0.226946 0.253882 0.00000 -2.39914299e+00 -1.23358314e+00 1.82809479e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0980 -3.1355 4.6466 8.2830 -130.6290 -136.8541 -122.5402 -2.1521 2.9211 12.1961 -0.6212 -6.8463 7.4676 -2.1521 2.9211 12.1961 -204.2738 33.7687 73.7701 -57.5155 -15.6512 29.8103 -75.4929 13.9638 36.6708 13.7396 -6854.7444 -1795.4207 -1535.4233 331.0745 312.8725 258.9484 183.6207 233.9991 248.7979 -1562.7154 -1420.6886 -575.1429 149.2073 134.9735 31.4458 0 -1677.9247343 4.821E-9 3.256E-5 -0.4618806,-5.09008,5.5519606,-1.6000458,2.1717506,9.0675287 C01 [X(C14H12Cl1N1O3S1)] -2.399143 -1.2335831 1.8280948 @ 0.000008704 0.000003394 -0.000003962 -0.000085629 0.000014317 -0.000011189 0.000002451 0.000005664 0.000014055 0.000023141 -0.000013800 0.000009458 0.000008080 -0.000007875 0.000005034 -0.000023340 0.000051181 -0.000025685 -0.000055318 -0.000009512 0.000045730 0.000022046 0.000013224 -0.000006090 0.000000951 0.000005670 -0.000019527 -0.000004211 -0.000007477 -0.000028243 0.000141697 0.000019141 -0.000044497 0.000008312 -0.000003431 0.000002946 0.000001839 -0.000003408 -0.000004623 -0.000094905 -0.000060277 0.000057965 -0.000051522 0.000039657 -0.000014798 -0.000021810 -0.000019005 -0.000005185 0.000114114 0.000008045 -0.000018780 0.000094082 -0.000044611 0.000014089 -0.000102758 0.000013382 0.000000741 0.000000842 -0.000006806 0.000002371 0.000002143 0.000000899 0.000009224 0.000009817 0.000002025 0.000004178 0.000001677 -0.000005532 -0.000001610 0.000011932 -0.000011848 0.000006175 0.000007203 -0.000007552 0.000013754 -0.000002802 0.000011340 0.000012007 0.000008789 0.000000905 -0.000012785 -0.000019519 0.000003279 0.000001042 -0.000008211 0.000015330 -0.000007697 -0.000001817 0.000010714 -0.000001569 0.000010289 -0.000012879 0.000004716 -0.000006268 -0.000004156 0.000002755 297.6726999999998 AuxInfo=1/0/N:16,20,12,18,13,15,10,17,8,19,14,9,11,7,1,6,4,5,3,2/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32ClSOO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s2;;s3s7;s7s8;s2;s8;s9s12;s6s11;s11;s8;s14;s15;s1s17s18;s3;s10;s12;s13;s15;s16;s16;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000230693 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H12ClNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.6726999999998 0 1 AuxInfo=1/0/N:16,20,12,18,13,15,10,17,8,19,14,9,11,7,1,6,4,5,3,2/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32ClSOO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s2;;s3s7;s7s8;s2;s8;s9s12;s6s11;s11;s8;s14;s15;s1s17s18;s3;s10;s12;s13;s15;s16;s16;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32632.inp" -scrdir="/scratch/" chk=000230693-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 000230693 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000150 0.000046 0.093513 0.029283 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.751373e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1725.3911471645 240 552 240 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6726999999998 AuxInfo=1/0/N:16,20,12,18,13,15,10,17,8,19,14,9,11,7,1,6,4,5,3,2/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32ClSOO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s2;;s3s7;s7s8;s2;s8;s9s12;s6s11;s11;s8;s14;s15;s1s17s18;s3;s10;s12;s13;s15;s16;s16;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.499341 0.000000 6.845402 3.023387 0.000000 5.266656 4.487314 6.243685 0.000000 6.402370 2.662697 5.012057 2.282653 0.000000 5.230251 3.199233 5.160192 1.293039 1.297558 0.000000 7.087053 1.851916 2.395899 6.199296 4.511259 4.923129 0.000000 8.778563 4.152020 4.259925 8.517932 6.763474 7.234257 2.470279 0.000000 7.302373 2.860421 1.396167 6.841908 5.344586 5.635462 1.425026 2.866338 0.000000 7.871425 2.811068 3.695614 7.154418 5.372942 5.867692 1.408740 1.420824 2.454121 0.000000 4.667240 1.832236 3.363383 3.687898 2.828765 2.533664 2.852678 5.067700 3.530097 3.830047 0.000000 8.927774 4.658343 3.759977 8.968656 7.317690 7.708171 2.814607 1.414675 2.450342 2.424912 5.446712 0.000000 8.254134 4.166013 2.490781 8.242386 6.726957 7.031650 2.448940 2.471432 1.416146 2.817564 4.824169 1.413943 0.000000 4.102408 2.863552 4.436125 2.382263 2.370818 1.472076 4.229577 6.473902 4.853015 5.193609 1.427601 6.867958 6.185878 0.000000 4.103125 2.837796 3.385690 4.805808 4.242884 3.798791 2.995742 4.798918 3.404249 3.822976 1.421540 5.033255 4.449103 2.425091 0.000000 9.819546 5.350169 5.777790 9.630876 7.834216 8.354909 3.858743 1.518468 4.384709 2.555165 6.271129 2.562304 3.868570 7.633249 5.982572 0.000000 2.785169 4.191025 5.295646 2.725303 3.623605 2.452199 5.317041 7.428277 5.793323 6.242257 2.491029 7.747889 7.037191 1.418439 2.821531 8.561706 0.000000 2.795809 4.157636 4.436051 4.994326 5.050022 4.278519 4.375247 5.996220 4.624437 5.131331 2.471628 6.152381 5.547230 2.808166 1.404203 7.100471 2.445959 0.000000 1.817674 4.681784 5.279005 4.120315 4.786460 3.737576 5.356652 7.208050 5.681596 6.198191 2.849615 7.425083 6.749715 2.421616 2.431456 8.313124 1.395548 1.413385 0.000000 7.523853 4.473761 1.466800 7.307295 6.270421 6.342180 3.739176 5.165795 2.452791 4.905751 4.680382 4.304831 2.891798 5.619130 4.528391 6.656924 6.299400 5.335330 6.160844 0.000000 7.978843 2.897390 4.554306 6.976709 5.154057 5.713473 2.159101 2.184198 3.438487 1.096262 3.933616 3.425117 3.913674 5.165123 4.097471 2.764921 6.240329 5.364504 6.305637 5.861502 0.000000 9.769173 5.753911 4.651416 10.053233 8.412366 8.797480 3.911089 2.173494 3.436387 3.423073 6.506274 1.096536 2.167642 7.927622 5.998419 2.770689 8.755833 7.028906 8.348095 4.949532 4.339271 0.000000 8.663989 5.042488 2.774667 8.889692 7.491057 7.733350 3.447902 3.452504 2.186114 3.911483 5.572500 2.172111 1.094080 6.866416 5.120358 4.733710 7.625582 6.077654 7.268515 2.579981 5.007659 2.481491 0.000000 4.953605 2.957097 3.066716 5.790361 4.928515 4.696362 2.419938 3.861916 2.726388 3.087121 2.173103 4.028856 3.553287 3.420790 1.093371 5.058680 3.914795 2.157800 3.418618 4.176758 3.543533 4.955063 4.265583 0.000000 10.555554 5.553049 6.250606 9.857682 7.909691 8.580671 4.251096 2.179589 4.887909 2.936670 6.717470 3.240493 4.472951 8.031753 6.639495 1.106654 9.073769 7.841008 8.972921 7.169979 2.931339 3.452302 5.346343 5.799051 0.000000 9.467208 5.493212 6.259658 9.518124 7.842899 8.277439 4.183050 2.181727 4.902405 2.828272 6.205827 3.345834 4.557498 7.505203 5.845719 1.105480 8.339976 6.855260 8.040010 7.244661 2.726890 3.620963 5.467861 4.976767 1.779017 0.000000 10.449063 6.275639 6.288156 10.583101 8.826799 9.306735 4.645980 2.178897 4.902101 3.469763 7.119767 2.676556 4.087214 8.511984 6.692802 1.103562 9.377556 7.734511 9.019207 6.973169 3.828813 2.428270 4.758787 5.691986 1.782878 1.784597 0.000000 2.958954 5.027737 6.211215 2.331817 3.900648 2.611787 6.310448 8.468913 6.795605 7.243375 3.462859 8.808479 8.072500 2.164489 3.913492 9.587109 1.092563 3.451451 2.188650 7.158755 7.181034 9.826522 8.641156 5.006844 10.056809 9.348250 10.428899 0.000000 2.928234 5.009245 4.897582 6.059549 6.124730 5.372113 4.888946 6.155447 4.983273 5.507554 3.458665 6.204707 5.669808 3.901965 2.171837 7.182964 3.434777 1.093821 2.181733 5.620015 5.816617 6.960435 6.104948 2.485804 8.033266 6.897863 7.690395 4.358471 0.000000 7.343058 5.087165 2.134881 7.885459 6.995352 6.934353 4.133769 5.241480 2.795963 5.163673 5.039007 4.246392 2.888964 6.018947 4.566872 6.679215 6.517797 5.190744 6.139299 1.107148 6.164226 4.752857 2.368068 4.100195 7.332446 7.215384 6.871625 7.421692 5.259048 0.000000 8.611119 4.951894 2.131993 8.070631 6.828202 7.071396 4.079748 5.191202 2.760809 5.104104 5.486511 4.216192 2.873512 6.476188 5.434539 6.621572 7.272695 6.348501 7.201662 1.106777 6.096703 4.733734 2.390471 4.988206 7.029012 7.350026 6.862373 8.124763 6.633351 1.811722 0.000000 7.333210 4.781268 2.046556 6.935207 6.141202 6.113874 4.440852 6.142190 3.322938 5.724518 4.809425 5.368533 3.961415 5.497986 4.795917 7.650761 6.088997 5.454929 6.056897 1.099269 6.599217 6.044896 3.674298 4.682332 8.133618 8.195783 8.023587 6.831010 5.823454 1.804774 1.805255 0.000000 C14H12ClNO3S 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 0 297.6726999999998 AuxInfo=1/0/N:16,20,12,18,13,15,10,17,8,19,14,9,11,7,1,6,4,5,3,2/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32ClSOO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s4s5;s2;;s3s7;s7s8;s2;s8;s9s12;s6s11;s11;s8;s14;s15;s1s17s18;s3;s10;s12;s13;s15;s16;s16;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4039962 0.1599448 0.1431781 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58424 LenC2= 9895 LenP2D= 30846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.53D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 232 232 232 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1677.48184909026 -1677.12273576807 0.359113322190 -1671.14387770438 5.978858063686 -1677.56509159607 -6.421213891687 -1677.22171001669 0.343381579379 -1677.90634042967 -0.684630412984 -1677.90162754448 0.004712885192 -1677.87417733949 0.027450204987 -1677.92282937774 -0.048652038251 -1677.92451115301 -0.001681775268 -1677.92460500751 -0.000093854494 -1677.92462113718 -0.000016129675 -1677.92472822280 -0.000107085618 -1677.92472794106 0.000000281739 -1677.92472951685 -0.000001575789 -1677.92472991062 -0.000000393772 -1677.92473238465 -0.000002474027 -1677.92473297042 -0.000000585773 -1677.92473297295 -0.000000002531 -1677.92473297346 -0.000000000509 -1677.92473297345 0.000000000016 -1677.92473297341 0.000000000033 -1677.92473297 22 1.671709418655e+03 -7.402252746525e+03 2.327227447733e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194686 IEndB= 194686 NGot= 402653184 MDV= 402532979 LenX= 402532979 LenY= 402474938 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652620 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= 760000000 NMat= 99 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.29D-14 1.01D-09 XBig12= 9.58D+02 1.50D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.29D-14 1.01D-09 XBig12= 1.11D+03 9.30D+00. 96 vectors produced by pass 2 Test12= 1.29D-14 1.01D-09 XBig12= 2.93D+00 2.15D-01. 96 vectors produced by pass 3 Test12= 1.29D-14 1.01D-09 XBig12= 4.04D-03 6.94D-03. 82 vectors produced by pass 4 Test12= 1.29D-14 1.01D-09 XBig12= 1.08D-06 7.81D-05. 18 vectors produced by pass 5 Test12= 1.29D-14 1.01D-09 XBig12= 1.10D-10 1.25D-06. 3 vectors produced by pass 6 Test12= 1.29D-14 1.01D-09 XBig12= 1.83D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 487 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.613 8.449 194.028 18.990 -2.882 148.585 617.384 21.843 422.297 52.325 -6.761 261.445 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3478.300S Thu Jan 4 03:56:51 2018 -100.71684 -88.11904 -18.81061 -18.79928 -18.79543 -14.20735 -9.98699 -9.98648 -9.98571 -9.97715 -9.96496 -9.94825 -9.94623 -9.94496 -9.94007 -9.93031 -9.92649 -9.92580 -9.92546 -9.90446 -9.19582 -7.71881 -7.02175 -7.00776 -7.00739 -5.74217 -5.73662 -5.72846 -1.10552 -0.98823 -0.95029 -0.83904 -0.80444 -0.79380 -0.74993 -0.73903 -0.71603 -0.69864 -0.67104 -0.66429 -0.63609 -0.61806 -0.58196 -0.56271 -0.54168 -0.53338 -0.49785 -0.48627 -0.46744 -0.46377 -0.45983 -0.45318 -0.43347 -0.42993 -0.42489 -0.41684 -0.41395 -0.40528 -0.39312 -0.38525 -0.37408 -0.37375 -0.35981 -0.35538 -0.34661 -0.33827 -0.32972 -0.31866 -0.31451 -0.29436 -0.28784 -0.28227 -0.27066 -0.26383 -0.25849 -0.25478 -0.24658 -0.23274 -0.21215 -0.20589 -0.13532 -0.06871 -0.06451 -0.05293 -0.04525 -0.02835 0.00409 0.01126 0.03582 0.07025 0.07537 0.07668 0.08566 0.09080 0.09419 0.10687 0.11765 0.13304 0.13690 0.14373 0.14831 0.15139 0.15597 0.15888 0.16290 0.17073 0.17525 0.17731 0.18466 0.18960 0.21318 0.21833 0.22696 0.23525 0.24116 0.24928 0.25447 0.26492 0.27666 0.27926 0.28731 0.29908 0.30268 0.30760 0.31276 0.31888 0.32056 0.33390 0.33633 0.34378 0.35272 0.35609 0.35818 0.36537 0.36758 0.37849 0.38085 0.38783 0.39166 0.39918 0.40527 0.41515 0.42041 0.43036 0.44047 0.44990 0.46276 0.46779 0.47626 0.48614 0.49893 0.50509 0.50719 0.53097 0.54192 0.54613 0.56760 0.58771 0.59625 0.59864 0.60262 0.61664 0.63237 0.64837 0.67486 0.68193 0.68297 0.69259 0.69716 0.70329 0.71846 0.73446 0.75103 0.76281 0.77389 0.80271 0.81979 0.83155 0.84923 0.86085 0.87656 0.90133 0.92936 0.93119 0.93714 0.96248 0.97193 0.97866 0.98977 1.01423 1.02573 1.03262 1.04256 1.05649 1.06282 1.09108 1.10240 1.11875 1.12795 1.15074 1.19528 1.23488 1.26216 1.27877 1.30797 1.31778 1.37658 1.42569 1.44213 1.55772 1.74775 1.78751 5.13852 5.16280 5.31673 5.86225 5.89539 5.89687 7.52712 8.79772 22.23183 22.30130 22.50028 22.50781 22.52627 22.54653 22.56435 22.61396 22.64239 22.64797 22.65340 22.69166 22.75135 22.77376 31.34962 41.45376 41.54838 41.55909 191.79631 217.69961 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl S O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.039376 0.379365 -0.250264 -0.211436 -0.194526 0.004521 -0.416229 0.455423 0.407188 -0.355877 -0.397644 -0.415159 -0.344603 0.472611 -0.058714 -0.805330 -0.329284 -0.266021 -0.076677 -0.535345 0.263025 0.233692 0.245977 0.266190 0.237732 0.231034 0.224398 0.311265 0.262806 0.220385 0.226975 0.253897 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 O O O N C C C C C C C C C C C C C C -0.039376 0.379365 -0.250264 -0.211436 -0.194526 0.004521 -0.416229 0.455423 0.407188 -0.092852 -0.397644 -0.181467 -0.098626 0.472611 0.207476 -0.112166 -0.018019 -0.003215 -0.076677 0.165912 0.00000 -2.42659666e+00 -2.15970453e+00 2.59552960e-01 3.04612683e+02 8.44937335e+00 1.94027723e+02 1.89895462e+01 -2.88208289e+00 1.48585208e+02 -8.2416 0.0016 0.0018 0.0020 0.6342 5.7964 16.2685 24.0409 31.4667 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0940 23.9886 31.1430 48.3179 79.2758 88.8199 93.1864 133.4683 150.5300 154.7504 167.0963 196.4334 202.3182 233.4087 240.9304 293.4688 315.0738 329.6248 339.4401 357.1548 373.8560 408.9233 431.4679 444.1086 456.7365 502.2641 517.7294 544.3854 571.0102 581.5728 654.7744 661.3111 670.2686 706.6142 708.1767 724.7777 731.8503 811.8215 825.6159 828.8184 856.0800 897.0079 917.1147 946.6002 967.7601 980.8892 999.3406 1020.9662 1042.0224 1048.9782 1081.0387 1101.8290 1111.3129 1142.5414 1154.4838 1165.8790 1199.9694 1216.0970 1238.1796 1243.6309 1271.3762 1343.0446 1360.8199 1361.8546 1394.6640 1402.8700 1403.9109 1434.8244 1442.2897 1468.5266 1469.4715 1470.5747 1476.8535 1485.0293 1554.2027 1570.3140 1589.8017 1612.5948 2965.4376 2978.5924 3056.4548 3057.4717 3085.7515 3128.9667 3133.3901 3136.0867 3156.2059 3162.7694 3175.5333 3186.9916 5.6418 5.0592 1.0873 5.9107 7.8046 7.0582 3.3575 4.2917 7.4878 5.9238 7.9148 6.0494 5.7642 1.7665 1.7542 7.3776 9.7445 6.2752 4.1379 4.4800 9.2296 7.7933 3.6249 5.1261 4.3644 5.1507 4.6453 4.2483 5.4183 5.0469 8.0702 5.6616 7.1522 5.2270 8.8365 6.1819 3.6646 1.4498 1.3686 9.1389 5.8437 1.3405 1.4124 1.3540 1.3445 5.7224 1.5536 6.5835 3.1050 1.5538 1.6473 8.5497 1.2586 1.3974 1.4244 1.3094 9.5727 1.8030 3.8020 1.5507 1.5175 4.4260 6.2674 4.4551 3.9859 1.2456 7.3547 1.2191 2.3962 1.1893 1.0586 1.0487 1.0993 2.0729 8.7575 6.0658 7.0342 6.6077 1.0328 1.0376 1.1042 1.0974 1.0989 1.0894 1.0995 1.0920 1.0880 1.0943 1.0968 1.0927 0.0009 0.0017 0.0006 0.0081 0.0289 0.0328 0.0172 0.0450 0.1000 0.0836 0.1302 0.1375 0.1390 0.0567 0.0600 0.3744 0.5699 0.4017 0.2809 0.3367 0.7600 0.7678 0.3976 0.5957 0.5364 0.7656 0.7336 0.7418 1.0409 1.0057 2.0385 1.4588 1.8932 1.5377 2.6110 1.9133 1.1564 0.5629 0.5496 3.6988 2.5233 0.6355 0.6999 0.7148 0.7419 3.2439 0.9141 4.0432 1.9864 1.0073 1.1342 6.1155 0.9159 1.0748 1.1185 1.0487 8.1213 1.5710 3.4342 1.4131 1.4452 4.7037 6.8381 4.8682 4.5678 1.4443 8.5407 1.4788 2.9369 1.5112 1.3468 1.3362 1.4127 2.6933 12.4636 8.8128 10.4749 10.1240 5.3513 5.4237 6.0775 6.0444 6.1652 6.2842 6.3604 6.3276 6.3854 6.4497 6.5164 6.5387 0.2378 0.5018 0.2575 1.0109 0.8443 0.1806 2.6201 3.1086 3.4046 1.3065 0.5865 1.0573 1.9495 0.3719 0.4432 0.0570 2.8462 3.1618 2.4878 0.2660 1.9361 10.2719 3.7506 2.8638 8.9337 12.8881 16.6784 2.7074 31.6579 3.4383 4.1301 0.6583 0.9160 15.9423 19.8980 4.0743 3.1912 50.0329 21.3223 23.9500 2.2913 5.7448 21.6022 0.9264 0.3372 42.8804 2.4588 64.3292 15.4708 13.5690 17.6558 23.0402 0.0884 20.2355 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