Gaussian 09 GINC-KIMIK2030 CBGUSER 000297782 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 241.58629999999988 0 1 AuxInfo=1/0/N:15,16,9,12,8,17,7,14,6,11,10,13,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:31ClOOO1NC3CC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s2s8;s3s10;s9s11;s4s5;s13;s14;s2;s1s14;s7;s7;s8;s9;s5;s12;s15;s15;s15;s3;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22896.inp" -scrdir="/scratch/" chk=000297782.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297782 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 14 14 15 15 15 16 16 16 17 17 10 16 11 27 13 7 13 22 7 8 9 18 19 10 20 12 21 11 12 23 14 15 17 24 25 26 28 29 30 31 1.722 1.3721 1.4514 1.3828 0.9895 1.2166 1.4831 1.3992 1.016 1.5107 1.4015 1.3991 1.1216 1.1134 1.4016 1.0941 1.3991 1.0879 1.4194 1.3966 1.0873 1.508 1.4869 1.3358 1.099 1.1043 1.1012 1.0947 1.0949 1.0959 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 7 7 13 7 7 8 5 5 5 6 6 18 6 6 10 6 6 12 2 2 8 3 3 10 9 9 11 4 4 5 13 13 15 14 14 14 24 24 25 2 2 2 28 28 29 1 1 14 2 3 5 5 5 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 16 27 13 22 22 8 9 9 6 18 19 18 19 19 10 20 20 12 21 21 8 11 11 10 12 12 11 23 23 5 14 14 15 17 17 24 25 26 25 26 26 28 29 30 29 30 30 14 31 31 117.9349 110.9548 120.0236 115.9324 120.7271 119.1251 120.508 120.3668 111.0842 109.0924 108.3506 110.067 111.7274 106.3711 120.0367 120.8287 119.134 120.1953 120.4867 119.3175 113.2336 127.5719 119.193 117.5496 121.9813 120.4691 119.7379 120.0212 120.2408 122.0654 124.0814 113.8138 115.2496 120.4262 124.2951 113.2934 110.492 111.5546 106.8039 107.7714 106.5856 110.1386 110.0187 101.6976 110.9671 111.7889 111.8687 120.3702 113.8879 125.7399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 10 10 10 27 27 13 13 13 22 22 22 7 7 22 22 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 20 20 6 6 21 21 2 2 8 8 3 3 10 10 4 4 5 5 13 13 13 17 17 17 13 13 15 15 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 10 10 16 16 16 11 11 7 7 7 7 7 7 13 13 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 17 17 17 17 8 11 28 29 30 10 12 6 18 19 6 18 19 4 14 4 14 5 18 19 5 18 19 10 20 10 20 12 21 12 21 2 11 2 11 11 23 11 23 3 12 3 12 9 23 9 23 15 17 15 17 24 25 26 24 25 26 1 31 1 31 -177.4595 2.9963 60.0418 -62.5908 178.7057 -178.8125 1.2046 97.2766 -24.2299 -139.6375 -62.3137 176.1798 60.7722 10.0283 -172.1699 168.6308 -13.5674 -73.2169 47.7176 165.6607 106.6343 -132.4312 -14.4881 179.706 -0.556 -0.1454 179.5925 179.9735 0.2284 -0.1771 -179.9222 -179.2777 0.3086 0.9799 -179.4338 0.3296 -179.7037 -179.9224 0.0444 -0.6185 179.3647 179.8612 -0.1556 179.8195 -0.1472 -0.1628 179.8705 -84.1238 93.9965 98.1254 -83.7544 -5.7634 114.0327 -127.5904 176.1986 -64.0053 54.3716 -178.4673 0.9972 -0.5253 178.9392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45548 LenC2= 7849 LenP2D= 25349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.70D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00204 0.00244 0.00615 0.00744 0.00867 0.01506 0.01558 0.01620 0.01843 0.01901 0.01985 0.02019 0.02062 0.02096 0.02115 0.02131 0.02159 0.02424 0.03028 0.03457 0.05037 0.05707 0.06399 0.07269 0.07683 0.10017 0.10085 0.10745 0.12768 0.14289 0.14895 0.15821 0.15979 0.15996 0.16007 0.16012 0.16044 0.16065 0.16155 0.16462 0.16482 0.21616 0.22082 0.22481 0.22555 0.23108 0.23703 0.24323 0.24659 0.25065 0.25304 0.25549 0.26725 0.29120 0.30325 0.31528 0.31815 0.32286 0.33171 0.33269 0.33606 0.33824 0.34133 0.34156 0.34201 0.34319 0.34398 0.34918 0.35062 0.35135 0.35169 0.37511 0.39112 0.41841 0.43989 0.45006 0.45153 0.45853 0.46145 0.46820 0.48581 0.49552 0.50251 0.59861 0.76793 0.89552 RFO step: Lambda=-5.07525289D-08. 1 2 3 0.00159912 0.00000163 0.00000000 0.00000147 0.00000001 0.00000001 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 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 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 3.43772 2.65004 2.79513 2.66476 1.86956 2.40149 2.78730 2.62192 1.93100 2.87928 2.67584 2.67247 2.09056 2.09299 2.66631 2.06960 2.66872 2.07110 2.69805 2.66852 2.07579 2.86862 2.85094 2.56482 2.08580 2.08085 2.09155 2.09201 2.08122 2.07952 2.06393 2.06729 1.92648 2.13435 2.06326 2.07589 2.10158 2.10885 2.07251 1.96776 1.83949 1.91807 1.94453 1.91505 1.87565 2.12545 2.10818 2.04956 2.09901 2.09663 2.08755 2.03325 2.17311 2.07441 2.06153 2.13344 2.08802 2.10672 2.09219 2.08407 2.14339 2.11464 2.02509 2.01526 2.06784 2.19770 1.89887 1.95347 1.93181 1.91861 1.86660 1.89253 1.92433 1.94048 1.82580 1.92039 1.91671 1.93428 2.15458 1.93764 2.18995 -2.36045 0.85696 1.01864 -1.11613 3.07837 3.09115 -0.02891 2.16031 0.03558 -1.98055 -0.83046 -2.95520 1.31186 -0.03079 3.12299 2.95894 -0.17046 -0.91871 1.14547 -3.06272 2.24704 -1.97197 0.10302 -3.12780 0.01049 -0.00987 3.12843 3.12461 -0.01726 0.00678 -3.13509 -3.07447 -0.00420 0.07031 3.14058 0.01049 3.13000 -3.13083 -0.01131 -0.03515 3.08549 -3.09927 0.02137 3.09504 -0.02458 -0.02470 3.13887 -0.59015 2.48155 2.53947 -0.67202 0.74371 2.86737 -1.30246 -2.32201 -0.19835 1.91501 -3.11033 -0.02171 -0.04667 3.04194 0.00005 0.00003 -0.00002 -0.00003 0.00000 -0.00006 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00004 -0.00002 0.00000 0.00005 -0.00001 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-0.00004 0.00004 0.00001 0.00004 -0.00001 -0.00005 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00017 -0.00007 0.00004 0.00011 -0.00012 -0.00001 -0.00001 0.00001 0.00008 0.00005 -0.00006 -0.00008 -0.00004 0.00006 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00018 0.00020 -0.00001 0.00009 -0.00008 -0.00001 0.00003 -0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00004 -0.00005 0.00001 -0.00007 0.00000 -0.00007 0.00003 0.00005 0.00006 0.00008 0.00001 -0.00006 -0.00014 0.00006 0.00006 0.00000 0.00001 -0.00001 -0.00112 -0.00134 -0.00176 -0.00164 -0.00169 0.00055 0.00063 -0.00104 -0.00102 -0.00109 -0.00134 -0.00132 -0.00139 -0.00037 -0.00037 -0.00005 -0.00005 0.00033 0.00039 0.00039 0.00048 0.00054 0.00054 0.00016 0.00006 0.00002 -0.00009 -0.00007 -0.00014 0.00007 0.00000 -0.00029 -0.00006 -0.00018 0.00004 -0.00012 -0.00014 -0.00005 -0.00007 0.00032 0.00024 0.00010 0.00002 -0.00001 0.00002 0.00007 0.00010 -0.00010 -0.00024 -0.00010 -0.00024 -0.00034 -0.00035 -0.00032 -0.00018 -0.00019 -0.00016 0.00012 0.00014 -0.00004 -0.00001 0.00004 0.00003 -0.00004 -0.00006 -0.00001 -0.00007 -0.00008 0.00004 0.00001 0.00003 0.00005 -0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00004 -0.00002 0.00001 0.00009 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00010 0.00005 -0.00001 -0.00005 0.00003 -0.00004 0.00005 -0.00001 0.00004 -0.00002 -0.00002 -0.00003 0.00006 -0.00005 0.00000 -0.00005 0.00005 -0.00001 0.00004 -0.00003 -0.00004 0.00002 0.00001 0.00000 0.00003 -0.00004 0.00004 -0.00004 0.00000 0.00009 0.00003 -0.00012 -0.00006 -0.00006 0.00011 0.00000 0.00000 0.00005 0.00005 -0.00007 -0.00003 0.00007 0.00003 -0.00003 -0.00006 -0.00001 0.00001 -0.00004 0.00001 0.00002 -0.00061 -0.00048 -0.00062 -0.00061 -0.00063 0.00020 0.00032 0.00015 0.00017 0.00024 0.00034 0.00036 0.00043 0.00027 0.00018 0.00007 -0.00002 0.00081 0.00080 0.00077 0.00092 0.00091 0.00087 0.00013 0.00011 0.00003 0.00001 -0.00014 -0.00014 -0.00003 -0.00003 0.00010 -0.00002 0.00012 0.00000 0.00003 -0.00008 0.00003 -0.00008 -0.00001 -0.00012 0.00013 0.00002 -0.00014 -0.00003 -0.00002 0.00008 -0.00032 -0.00035 -0.00023 -0.00026 0.00029 0.00035 0.00034 0.00033 0.00039 0.00038 0.00020 -0.00002 0.00015 -0.00006 0.00008 0.00001 -0.00008 -0.00002 0.00000 -0.00004 -0.00009 -0.00001 0.00001 0.00004 0.00003 -0.00006 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00005 -0.00002 0.00001 0.00013 -0.00003 -0.00004 0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00027 -0.00002 0.00004 0.00006 -0.00008 -0.00005 0.00004 0.00001 0.00012 0.00004 -0.00008 -0.00011 0.00001 0.00002 0.00002 -0.00005 0.00004 -0.00004 0.00005 -0.00001 -0.00021 0.00022 0.00000 0.00010 -0.00005 -0.00005 0.00007 -0.00005 -0.00003 0.00006 0.00003 -0.00008 -0.00002 -0.00011 0.00012 -0.00007 0.00001 -0.00002 0.00007 -0.00002 0.00003 0.00015 0.00004 -0.00010 -0.00020 0.00004 0.00008 -0.00004 0.00002 0.00001 -0.00172 -0.00182 -0.00238 -0.00226 -0.00231 0.00076 0.00095 -0.00089 -0.00085 -0.00085 -0.00100 -0.00096 -0.00096 -0.00010 -0.00019 0.00002 -0.00007 0.00114 0.00119 0.00116 0.00140 0.00145 0.00141 0.00029 0.00017 0.00005 -0.00008 -0.00021 -0.00028 0.00004 -0.00003 -0.00018 -0.00008 -0.00006 0.00004 -0.00009 -0.00022 -0.00001 -0.00015 0.00031 0.00012 0.00022 0.00004 -0.00014 -0.00001 0.00005 0.00018 -0.00042 -0.00059 -0.00032 -0.00049 -0.00005 0.00000 0.00003 0.00014 0.00019 0.00022 0.00031 0.00012 0.00012 -0.00007 3.43780 2.65005 2.79504 2.66474 1.86956 2.40145 2.78721 2.62191 1.93100 2.87932 2.67588 2.67241 2.09056 2.09299 2.66628 2.06959 2.66873 2.07110 2.69809 2.66850 2.07579 2.86875 2.85091 2.56478 2.08582 2.08083 2.09156 2.09200 2.08120 2.07952 2.06393 2.06756 1.92646 2.13439 2.06332 2.07581 2.10153 2.10889 2.07251 1.96788 1.83953 1.91799 1.94442 1.91506 1.87567 2.12546 2.10813 2.04959 2.09897 2.09668 2.08754 2.03303 2.17333 2.07440 2.06163 2.13339 2.08796 2.10679 2.09214 2.08404 2.14344 2.11467 2.02500 2.01523 2.06772 2.19782 1.89881 1.95348 1.93179 1.91868 1.86658 1.89256 1.92448 1.94052 1.82570 1.92019 1.91675 1.93436 2.15453 1.93766 2.18996 -2.36217 0.85514 1.01626 -1.11839 3.07606 3.09191 -0.02796 2.15942 0.03472 -1.98140 -0.83146 -2.95616 1.31091 -0.03089 3.12280 2.95896 -0.17054 -0.91757 1.14666 -3.06157 2.24843 -1.97053 0.10443 -3.12751 0.01065 -0.00982 3.12835 3.12441 -0.01754 0.00682 -3.13513 -3.07465 -0.00429 0.07026 3.14062 0.01040 3.12978 -3.13084 -0.01146 -0.03484 3.08561 -3.09904 0.02141 3.09490 -0.02459 -0.02465 3.13905 -0.59057 2.48096 2.53914 -0.67251 0.74366 2.86737 -1.30243 -2.32186 -0.19815 1.91523 -3.11002 -0.02159 -0.04656 3.04187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000015 0.007751 0.001599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.013561e-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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 14 14 15 15 15 16 16 16 17 17 10 16 11 27 13 7 13 22 7 8 9 18 19 10 20 12 21 11 12 23 14 15 17 24 25 26 28 29 30 31 1.8192 1.4023 1.4791 1.4101 0.9893 1.2708 1.475 1.3875 1.0218 1.5236 1.416 1.4142 1.1063 1.1076 1.4109 1.0952 1.4122 1.096 1.4277 1.4121 1.0985 1.518 1.5087 1.3572 1.1038 1.1011 1.1068 1.107 1.1013 1.1004 1.0922 -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 = 0.0001|-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 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 10 11 7 7 13 7 7 8 5 5 5 6 6 18 6 6 10 6 6 12 2 2 8 3 3 10 9 9 11 4 4 5 13 13 15 14 14 14 24 24 25 2 2 2 28 28 29 1 1 14 2 3 5 5 5 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 16 27 13 22 22 8 9 9 6 18 19 18 19 19 10 20 20 12 21 21 8 11 11 10 12 12 11 23 23 5 14 14 15 17 17 24 25 26 25 26 26 28 29 30 29 30 30 14 31 31 118.447 110.3793 122.2892 118.216 118.9397 120.4118 120.8282 118.7458 112.7444 105.3952 109.8976 111.4132 109.7242 107.4667 121.7792 120.7896 117.4309 120.2642 120.1278 119.608 116.4964 124.5101 118.8548 118.1169 122.2372 119.6345 120.7061 119.8737 119.4082 122.8071 121.1602 116.029 115.4657 118.4783 125.9188 108.7974 111.9258 110.6848 109.9281 106.9485 108.434 110.2559 111.1813 104.6104 110.0305 109.8194 110.8261 123.4481 111.0186 125.4747 -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|-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 16 16 10 10 10 27 27 13 13 13 22 22 22 7 7 22 22 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 20 20 6 6 21 21 2 2 8 8 3 3 10 10 4 4 5 5 13 13 13 17 17 17 13 13 15 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 16 16 16 11 11 7 7 7 7 7 7 13 13 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 17 17 17 8 11 28 29 30 10 12 6 18 19 6 18 19 4 14 4 14 5 18 19 5 18 19 10 20 10 20 12 21 12 21 2 11 2 11 11 23 11 23 3 12 3 12 9 23 9 23 15 17 15 17 24 25 26 24 25 26 1 31 1 -135.2438 49.1002 58.3638 -63.9498 176.3775 177.1099 -1.6563 123.7769 2.0384 -113.4769 -47.582 -169.3205 75.1642 -1.7641 178.9344 169.5346 -9.7668 -52.6381 65.6305 -175.4812 128.7456 -112.9858 5.9026 -179.21 0.6009 -0.5652 179.2456 179.0272 -0.9888 0.3883 -179.6277 -176.1543 -0.2409 4.0287 179.9422 0.6008 179.3361 -179.3833 -0.648 -2.014 176.7854 -177.5749 1.2244 177.333 -1.4081 -1.4151 179.8439 -33.8131 142.1821 145.5008 -38.504 42.6113 164.288 -74.6255 -133.0413 -11.3646 109.7219 -178.2087 -1.2441 -2.6743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 241.58629999999988 AuxInfo=1/0/N:15,16,9,12,8,17,7,14,6,11,10,13,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:31ClOOO1NC3CC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s2s8;s3s10;s9s11;s4s5;s13;s14;s2;s1s14;s7;s7;s8;s9;s5;s12;s15;s15;s15;s3;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.660495 0.000000 10.179524 2.898955 0.000000 4.844580 5.174190 7.171002 0.000000 4.768066 5.271571 6.366815 2.290288 0.000000 7.059264 3.621269 4.177718 3.638651 2.468587 0.000000 6.230320 4.823423 5.688219 2.805886 1.483120 1.510709 0.000000 7.253803 2.316096 3.677283 3.529497 3.141434 1.401496 2.511462 0.000000 7.944529 4.175653 3.697421 4.989399 3.451128 1.399092 2.526993 2.429850 0.000000 8.290180 1.372072 2.396360 4.833518 4.415303 2.427999 3.804295 1.401596 2.810369 0.000000 9.061933 2.504470 1.382810 5.925135 5.030729 2.795573 4.306258 2.433090 2.417965 1.419415 0.000000 8.906849 3.746475 2.430705 5.988893 4.642481 2.425717 3.813089 2.811292 1.399136 2.444499 1.396587 0.000000 4.072140 5.329904 6.989126 1.216592 1.399237 3.364828 2.496844 3.520746 4.570360 4.802843 5.717781 5.622810 0.000000 2.659986 6.170047 7.814476 2.410494 2.436399 4.555218 3.824439 4.643892 5.613244 5.759092 6.634001 6.572120 1.508043 0.000000 3.055119 5.715669 7.443969 3.243742 3.356102 4.925387 4.626790 4.692884 5.918233 5.527324 6.436815 6.608409 2.529472 1.486946 0.000000 9.897001 1.451397 2.581971 6.615423 6.637077 4.843250 6.162004 3.659002 5.106283 2.419704 2.922412 4.316555 6.741913 7.494102 6.894124 0.000000 1.721979 7.487717 9.030627 3.274046 3.194423 5.570851 4.608023 5.847074 6.546072 7.014763 7.816838 7.612183 2.469601 1.335808 2.496747 8.820278 0.000000 6.541681 4.915051 6.155629 2.400841 2.132091 2.168631 1.121589 2.741839 3.326662 4.091406 4.806124 4.503974 2.598505 4.086877 4.963610 6.300332 4.848543 0.000000 6.672927 5.740205 6.200755 3.698273 2.116345 2.183365 1.113352 3.436296 2.653661 4.601785 4.834606 4.045266 3.309874 4.516137 5.455531 7.007576 5.068433 1.789257 0.000000 6.829840 2.494333 4.551413 2.769097 3.108867 2.175538 2.724173 1.094124 3.425543 2.157494 3.422886 3.905368 3.042536 4.185266 4.237484 3.944029 5.416540 2.617822 3.789933 0.000000 8.077253 5.263041 4.578066 5.456336 3.639410 2.164604 2.742240 3.417847 1.087932 3.898294 3.399927 2.152169 4.932044 5.928846 6.405970 6.175162 6.684623 3.625141 2.415322 4.328527 0.000000 4.595590 5.588860 6.346873 3.188520 1.016022 2.780335 2.133048 3.560656 3.425424 4.654019 5.063328 4.552464 2.107831 2.590491 3.329253 6.860445 3.236648 3.025666 2.489521 3.728908 3.486749 0.000000 9.690789 4.652349 2.686756 7.010694 5.504630 3.410417 4.684615 3.898575 2.159173 3.431314 2.159212 1.087291 6.578964 7.469887 7.503292 4.992373 8.448130 5.425946 4.726612 4.992647 2.475846 5.298214 0.000000 4.147746 4.648747 6.462572 3.144744 3.287315 4.305448 4.306949 3.847463 5.306605 4.547127 5.514653 5.843818 2.591874 2.170511 1.098967 5.801323 3.407493 4.640676 5.250971 3.406941 5.943787 3.336711 6.774268 0.000000 3.054276 6.235915 8.218414 3.654149 4.283882 5.842021 5.513453 5.457219 6.912044 6.251020 7.272338 7.564424 3.227033 2.140096 1.104254 7.370354 2.860778 5.692753 6.380965 4.843606 7.445181 4.371220 8.490729 1.768832 0.000000 2.926738 6.246855 7.647987 4.215961 3.836196 5.378975 5.165625 5.269504 6.171575 5.979105 6.708287 6.795979 3.322441 2.150966 1.101159 7.318215 2.818086 5.683349 5.880749 4.997493 6.577890 3.510270 7.587491 1.777357 1.768082 0.000000 10.736472 3.878627 0.989530 7.884983 6.859934 4.645894 6.138373 4.397281 3.879988 3.238896 1.967244 2.490153 7.621798 8.436535 8.115727 3.524796 9.598886 6.691379 6.501573 5.355321 4.586093 6.748412 2.318388 7.183165 8.949557 8.235815 0.000000 10.709687 2.097343 2.348218 7.158772 7.104954 5.048953 6.417949 3.998569 5.145307 2.717998 2.900022 4.235694 7.334595 8.226796 7.760651 1.094660 9.533930 6.513223 7.160886 4.406791 6.171620 7.361173 4.790990 6.684094 8.288899 8.204883 3.179692 0.000000 9.860351 2.096051 2.305949 7.043187 6.804062 5.082370 6.458399 4.033325 5.166546 2.734142 2.896682 4.241878 6.990718 7.590385 6.869636 1.094920 8.902460 6.768556 7.263183 4.451478 6.193410 6.867363 4.788628 5.788669 7.394009 7.133181 3.149661 1.804134 0.000000 10.113067 1.988095 3.668491 6.838052 7.181959 5.602498 6.800740 4.300374 6.038898 3.253862 3.973054 5.356031 7.084481 7.767164 7.074104 1.095900 9.102102 6.820509 7.724348 4.326957 7.121970 7.474685 6.074275 5.980787 7.393907 7.564242 4.593641 1.813798 1.814868 0.000000 2.380478 8.052131 9.521291 3.441931 3.308701 5.766696 4.582050 6.215459 6.718288 7.480576 8.239982 7.906542 2.766785 2.160172 3.514287 9.433592 1.088103 4.734202 4.856032 5.808749 6.726328 3.452577 8.716482 4.327865 3.884077 3.864254 10.051725 10.064331 9.579264 9.758237 0.000000 0.8213682 0.1643422 0.1536513 -10.00353 -9.97246 -9.96390 -9.94819 -9.93575 -9.93169 -9.92404 -9.91251 -9.90965 -9.90417 -9.89763 -9.89738 -9.18824 -7.01323 -7.00058 -6.99952 -0.99561 -0.97715 -0.97296 -0.84624 -0.81928 -0.78576 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74381 1.22406 0.97390 1.01106 1.08871 0.91020 1.79185 1.80234 1.79476 0.22771 0.22740 0.22763 0.79025 0.91778 0.82541 0.70771 0.95431 0.77356 1.13228 0.85938 0.94415 0.89225 1.16562 1.02724 1.25784 0.33422 0.22628 0.41557 1.13225 0.85948 0.94312 0.89709 1.07983 1.16794 1.22819 0.31074 0.39120 0.45032 1.13243 0.85924 0.97085 0.84232 1.22419 1.12226 1.06696 0.40586 0.31570 0.27027 1.15926 0.83107 0.83357 0.69740 1.01360 1.04197 1.03294 0.22988 0.23064 0.26263 1.17435 0.81401 0.75506 0.35066 0.87185 0.91917 0.81890 -0.06196 -0.29928 0.10383 1.17427 0.81420 0.72412 0.73541 0.79640 0.95696 0.89734 0.05105 0.27452 0.15369 1.17430 0.81396 0.74706 0.57660 0.88215 0.93826 0.82571 0.17372 0.15930 0.20549 1.17433 0.81408 0.74790 0.53566 0.87657 0.93685 0.82522 0.12989 0.19636 0.21626 1.17435 0.81392 0.77233 0.28759 0.92463 0.77636 0.86987 0.03836 -0.02138 0.14655 1.17434 0.81399 0.76867 0.29659 0.79950 0.94334 0.82810 0.05339 -0.00312 0.14919 1.17429 0.81410 0.74467 0.52188 0.90167 0.90254 0.84993 0.19366 0.03741 0.23489 1.17448 0.81399 0.79094 0.27555 0.85756 0.81579 0.84354 0.13179 0.08910 0.10933 1.17434 0.81398 0.75718 0.32005 0.89733 0.84133 0.86654 -0.06673 0.07175 -0.04469 1.17416 0.81430 0.72357 0.72989 0.94433 0.91105 0.89328 0.25457 0.19155 0.16191 1.17434 0.81420 0.75415 0.67523 0.81219 0.91921 0.91398 0.10797 0.16585 0.16626 1.17438 0.81407 0.75365 0.67837 0.84730 0.90358 0.86517 0.06178 0.26600 0.22196 0.49891 0.24354 0.51162 0.26121 0.50886 0.19845 0.51967 0.24304 0.49706 0.19719 0.51765 0.26062 0.51117 0.24166 0.50389 0.24127 0.50662 0.25292 0.48080 0.15666 0.51590 0.25205 0.51554 0.24987 0.51749 0.25927 0.51004 0.19923 4.2528 -3.2703 3.0382 6.1654 -103.1024 -98.7621 -108.3924 -0.5314 4.6650 4.2212 0.3166 4.6569 -4.9734 -0.5314 4.6650 4.2212 337.6664 51.7782 -17.0515 77.5665 4.1474 23.1387 78.1355 12.2166 -3.3886 -20.9555 -7221.0538 -1097.9113 -733.5564 -477.8419 167.7979 -349.9761 -110.2212 -102.6343 -126.1146 -1300.9509 -1272.1424 -316.3530 -30.0160 0.7548 -118.1388 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 0 241.58629999999988 AuxInfo=1/0/N:15,16,9,12,8,17,7,14,6,11,10,13,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:31ClOOO1NC3CC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s2s8;s3s10;s9s11;s4s5;s13;s14;s2;s1s14;s7;s7;s8;s9;s5;s12;s15;s15;s15;s3;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.535173 0.000000 10.210802 2.888452 0.000000 5.171605 6.087171 7.894030 0.000000 4.674170 5.206671 6.482513 2.334666 0.000000 6.981279 3.712143 4.255226 4.011742 2.496957 0.000000 6.123589 4.939823 5.778710 2.869719 1.474976 1.523648 0.000000 7.120356 2.392246 3.719655 4.186613 3.037355 1.415995 2.551632 0.000000 7.990635 4.237612 3.757161 5.314677 3.652065 1.414209 2.555381 2.435395 0.000000 8.205258 1.402343 2.434041 5.557654 4.382629 2.469856 3.860574 1.410948 2.839510 0.000000 9.073229 2.504737 1.410132 6.564782 5.126337 2.846085 4.369656 2.444088 2.454610 1.427744 0.000000 8.974482 3.768737 2.471224 6.450656 4.824800 2.451016 3.852306 2.807037 1.412225 2.454866 1.412120 0.000000 4.200316 5.794061 7.499974 1.270814 1.387461 3.612765 2.507394 3.844965 4.893311 5.214622 6.171896 6.029374 0.000000 2.805931 6.532348 8.409094 2.432216 2.465336 4.820168 3.858836 4.888723 6.061914 6.144886 7.159623 7.116661 1.518007 0.000000 3.259067 6.888640 9.134892 2.924522 3.729905 5.840249 5.002390 5.613987 7.179656 6.779162 7.965264 8.129226 2.559250 1.508651 0.000000 9.974899 1.479117 2.917671 7.233394 6.559111 4.851556 6.130404 3.620234 5.176240 2.475976 3.094164 4.452169 7.097642 7.899198 8.151762 0.000000 1.819161 7.233489 8.824071 3.552949 2.888762 5.283638 4.326687 5.543207 6.337823 6.742564 7.591487 7.411127 2.472099 1.357245 2.553537 8.669689 0.000000 6.551819 5.200405 6.264015 2.342481 2.065375 2.185437 1.106278 2.916603 3.247591 4.240215 4.876060 4.466246 2.512405 4.019517 4.947477 6.257605 4.740034 0.000000 6.421333 5.833784 6.252132 3.566778 2.124669 2.165007 1.107561 3.457001 2.630353 4.633715 4.861687 4.039521 3.187116 4.439936 5.724081 6.989468 4.654630 1.784958 0.000000 6.606828 2.558008 4.579600 3.547373 2.863143 2.189090 2.773145 1.095184 3.437104 2.148006 3.423892 3.901886 3.291508 4.237682 4.742201 3.811685 5.083113 2.909085 3.837873 0.000000 8.183930 5.333362 4.640985 5.625860 3.932376 2.181076 2.768763 3.433818 1.095981 3.935451 3.442425 2.173695 5.206647 6.387185 7.626588 6.250047 6.524317 3.472015 2.380436 4.353356 0.000000 4.271976 5.182499 6.338757 3.228985 1.021840 2.750715 2.155202 3.209971 3.728687 4.389950 5.054165 4.778248 2.083575 2.597821 3.933037 6.612355 2.635378 2.984353 2.620605 3.142112 4.027141 0.000000 9.820656 4.669655 2.714088 7.438920 5.749526 3.444721 4.732350 3.905476 2.178608 3.448609 2.173480 1.098458 7.005549 8.085718 9.158529 5.171564 8.285103 5.360477 4.724656 5.000302 2.500863 5.656662 0.000000 4.138488 7.211446 9.494229 2.540618 4.029784 6.052703 5.104462 5.862376 7.423293 7.081587 8.288698 8.425168 2.682829 2.137155 1.103759 8.380338 3.308486 4.811309 5.823515 4.954038 7.841249 4.476807 9.465482 0.000000 2.760859 7.804589 10.048770 3.923837 4.602004 6.813040 5.952839 6.609576 8.113653 7.738250 8.906444 9.063474 3.497853 2.174664 1.101140 9.083344 2.725235 5.961296 6.592275 5.759761 8.520972 4.666769 10.072366 1.805354 0.000000 3.868807 6.157178 8.583614 3.311745 3.941499 5.707195 5.138749 5.220635 7.068587 6.241359 7.512076 7.859989 2.951649 2.163480 1.106799 7.372818 3.211833 5.109807 6.001627 4.263264 7.659114 4.069204 8.919359 1.776382 1.791165 0.000000 10.777824 3.866334 0.989330 8.539763 7.006713 4.707795 6.212827 4.425352 3.925397 3.266694 1.984660 2.522269 8.118034 9.056868 9.882091 3.860715 9.381270 6.751972 6.532334 5.373287 4.634804 6.833285 2.339055 10.250394 10.787676 9.390373 0.000000 10.345706 2.132404 3.347309 7.061399 6.638517 4.844813 6.044869 3.709222 5.183972 2.767394 3.357979 4.557027 7.109893 8.060300 8.292968 1.107044 8.931175 5.997420 6.893843 3.881644 6.211709 6.853977 5.274586 8.379239 9.285246 7.573055 4.209149 0.000000 10.612470 2.139604 2.255821 8.059472 7.151865 5.233751 6.638950 4.160339 5.274861 2.817812 2.921942 4.293406 7.841542 8.653781 9.020037 1.101334 9.314825 6.875768 7.389767 4.570585 6.306409 7.118925 4.812963 9.304794 9.936092 8.266843 3.102356 1.809337 0.000000 10.141338 2.054237 3.869672 7.627391 7.109569 5.677453 6.857271 4.345438 6.140163 3.339779 4.104466 5.478922 7.500597 8.152173 8.222305 1.100436 8.965920 6.949748 7.786347 4.305851 7.228398 7.134948 6.218265 8.468292 9.095978 7.341186 4.805271 1.806267 1.812641 0.000000 2.434640 7.366133 8.614682 3.887275 2.708241 4.993360 4.003992 5.500044 5.866914 6.692453 7.358563 6.995664 2.751222 2.180720 3.566307 8.817386 1.092185 4.579283 4.096525 5.247892 5.903228 2.328048 7.778234 4.216024 3.807392 4.187293 9.071766 9.077258 9.366480 9.228131 0.000000 0.7194819 0.1522418 0.1466275 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= 197 197 197 197 197 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 9045 NPrTT= 45548 LenC2= 7719 LenP2D= 24787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.81D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 197 197 197 197 197 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1204.73716768412 -1204.66656065532 0.070607028807 -1204.90255655195 -0.235995896635 -1204.36378823357 0.538768318376 -1205.03650232933 -0.672714095759 -1205.07204489141 -0.035542562073 -1205.07689120437 -0.004846312962 -1205.07705488332 -0.000163678951 -1205.07709911432 -0.000044230997 -1205.07710212192 -0.000003007605 -1205.07716509812 -0.000062976201 -1205.07716505891 0.000000039216 -1205.07716531402 -0.000000255116 -1205.07716553438 -0.000000220355 -1205.07716556235 -0.000000027976 -1205.07716556401 -0.000000001655 -1205.07716556410 -0.000000000090 -1205.07716556411 -0.000000000008 -1205.07716556412 -0.000000000014 -1205.07716556 19 1.201183974669e+03 -5.343720850210e+03 1.682491946635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67319237e+00 -1.28665226e+00 1.19533213e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038588337 0.001398788 0.027000837 -0.002067659 0.005697838 -0.000680194 0.023308780 -0.002200317 0.015063415 0.009861486 0.051627516 -0.050730562 0.003621364 0.007578776 -0.008967748 -0.006990627 -0.004651944 -0.009202088 -0.002972854 -0.004493362 -0.012412480 -0.001256279 -0.003102804 -0.000871469 0.001766289 -0.008375595 0.000213737 -0.011207322 -0.006330177 -0.006401492 -0.006267765 0.002413010 -0.004144715 -0.001983239 -0.001991209 -0.000836223 -0.009603093 -0.057314922 0.039419011 0.018091133 0.001824230 -0.005481432 0.000151736 0.013515018 0.013529928 -0.002686016 0.016438504 -0.000061281 0.015415864 -0.011394472 -0.024228514 -0.004643666 -0.004037853 0.011260907 0.000714937 0.003766635 0.003189961 0.001004613 0.000961981 0.000239588 -0.001366661 -0.005062681 -0.001795879 -0.005184527 -0.002179022 0.004645662 0.005321088 -0.003823696 0.003200550 0.002829240 -0.000836663 -0.002195132 -0.001284483 0.001500110 0.001208014 -0.001263836 -0.001169601 0.003114229 -0.000468373 0.000474542 -0.000177774 0.005428084 0.002602163 0.001130981 0.003648787 0.002783602 0.004011204 0.005120549 0.005389081 0.003300967 0.001550788 -0.001007476 -0.002342006 0.057314922 0.013368419 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1205.10317896175 -1205.10321119333 -0.000032231580 -1205.10321064759 0.000000545745 -1205.10321135903 -0.000000711441 -1205.10321138407 -0.000000025037 -1205.10321140559 -0.000000021528 -1205.10321140595 -0.000000000355 -1205.10321140596 -0.000000000008 -1205.10321140596 -0.000000000005 -1205.10321141 9 1.200254946483e+03 -5.277127020101e+03 1.649630378065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.710153 -18.806881 -18.783113 -18.740265 -14.036098 -10.010847 -9.978747 -9.968570 -9.966758 -9.943357 -9.941432 -9.937154 -9.921842 -9.921146 -9.915480 -9.909321 -9.895733 -9.188967 -7.014506 -7.001438 -7.000531 -0.985533 -0.954278 -0.952890 -0.853565 -0.798203 -0.785173 -0.730079 -0.701969 -0.691640 -0.643846 -0.627291 -0.623749 -0.578523 -0.555728 -0.538449 -0.519246 -0.504384 -0.479005 -0.456991 -0.449617 -0.430762 -0.417749 -0.404328 -0.403171 -0.400217 -0.389960 -0.381230 -0.374243 -0.366517 -0.357640 -0.353549 -0.349252 -0.336261 -0.334187 -0.326680 -0.319224 -0.312094 -0.302815 -0.286531 -0.273275 -0.249978 -0.231773 -0.228934 -0.216684 -0.211002 -0.192764 -0.072089 -0.046235 -0.035914 -0.019340 0.012357 0.014932 0.047948 0.062284 0.077016 0.089767 0.102055 0.102571 0.117716 0.123213 0.128614 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22.526890 22.529445 22.567295 22.611230 22.626131 22.648099 22.669143 22.698676 22.773897 31.473547 41.507069 41.553829 41.556818 217.628155 137.016990 29.116966 29.117241 29.117602 22.045661 15.957578 15.956401 15.956203 15.956209 15.957415 15.955499 15.958552 15.955411 15.954654 15.955016 15.953375 15.955676 21.398250 20.479565 20.497263 20.497969 2.542577 2.582695 2.446072 2.089464 2.365484 1.628450 2.011651 1.754873 1.673433 1.587056 1.652611 1.725692 1.593785 1.766100 1.636988 1.592890 1.514477 1.322521 1.587046 1.421355 1.517466 1.467289 1.238143 1.417453 1.501764 1.310759 1.214183 1.280180 1.628049 1.479366 1.635585 1.468522 1.621064 1.560849 1.566480 1.931524 1.830098 1.696589 1.614458 2.352341 1.915420 1.917946 1.751983 1.979879 2.085586 1.889780 1.830657 1.471577 1.714727 2.593537 2.026066 1.628084 1.901202 1.467592 1.575428 1.738936 1.223783 1.303438 1.344762 1.463954 1.185207 1.406347 1.546126 1.509777 1.227059 1.141627 1.463115 1.333152 1.171653 1.303568 1.171252 1.702937 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105.845766 105.844141 105.842358 561.838874 1.200254946483D+03 PT4930.100S 2018-04-21T10:41:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.007544 -0.254842 -0.460178 -0.210085 -0.332950 0.553410 -0.577965 -0.496539 -0.453117 0.217414 0.175989 -0.375049 0.097919 0.368904 -0.798605 -0.503396 -0.586242 0.257551 0.227166 0.292693 0.237289 0.305749 0.221725 0.247173 0.254833 0.240461 0.362542 0.232047 0.234587 0.223241 0.290731 0.00000 -10.01085 -9.97875 -9.96857 -9.96676 -9.94336 -9.94143 -9.93715 -9.92184 -9.92115 -9.91548 -9.90932 -9.89573 -9.18897 -7.01451 -7.00144 -7.00053 -0.98553 -0.95428 -0.95289 -0.85356 -0.79820 -0.78517 -0.73008 -0.70197 -0.69164 -0.64385 -0.62729 -0.62375 -0.57852 -0.55573 -0.53845 -0.51925 -0.50438 -0.47900 -0.45699 -0.44962 -0.43076 -0.41775 -0.40433 -0.40317 -0.40022 -0.38996 -0.38123 -0.37424 -0.36652 -0.35764 -0.35355 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71015 -18.80688 -18.78311 -18.74026 -14.03610 -10.01085 -9.97875 -9.96857 -9.96676 -9.94336 -9.94143 -9.93715 -9.92184 -9.92115 -9.91548 -9.90932 -9.89573 -9.18897 -7.01451 -7.00144 -7.00053 -0.98553 -0.95428 -0.95289 -0.85356 -0.79820 -0.78517 -0.73008 -0.70197 -0.69164 -0.64385 -0.62729 -0.62375 -0.57852 -0.55573 -0.53845 -0.51925 -0.50438 -0.47900 -0.45699 -0.44962 -0.43076 -0.41775 -0.40433 -0.40317 -0.40022 -0.38996 -0.38123 -0.37424 -0.36652 -0.35764 -0.35355 -0.34925 -0.33626 -0.33419 -0.32668 -0.31922 -0.31209 -0.30282 -0.28653 -0.27328 -0.24998 -0.23177 -0.22893 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-0.13956 -0.03983 0.29145 -0.58396 -0.47237 1.12279 0.07890 -0.21970 0.47690 -0.09664 -0.23774 0.40126 -0.04101 0.46488 -0.31882 0.55724 0.10580 -0.31873 2.96139 -2.76025 1.76373 0.75917 -0.04632 -0.09288 0.13856 0.06144 -0.03082 0.00128 0.11794 -0.07953 -0.37789 -0.05457 -0.09743 -0.00527 -0.04035 -0.02707 0.00013 -0.00560 0.09019 0.00965 0.04294 -0.00434 -0.00921 -0.00862 0.00373 0.01432 0.00352 -0.07934 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22402 0.97440 1.01099 1.08965 0.92268 1.78977 1.80344 1.79416 0.22847 0.22728 0.22826 0.75622 0.93175 0.81076 0.71909 0.96980 0.81362 1.13232 0.85942 0.94209 0.90604 1.14330 1.04675 1.23948 0.33945 0.24969 0.43191 1.13230 0.85945 0.94630 0.90241 1.03944 1.17051 1.24604 0.28182 0.39121 0.47919 1.13253 0.85918 0.97341 0.86294 1.25071 1.07247 1.05075 0.43811 0.35023 0.27458 1.15919 0.83114 0.82662 0.70814 1.00003 1.09048 1.01272 0.19688 0.33173 0.21606 1.17437 0.81404 0.75296 0.38599 0.88267 0.89009 0.82049 -0.10448 -0.25485 0.08879 1.17426 0.81419 0.72676 0.70566 0.79988 0.96907 0.88971 0.05081 0.25822 0.13373 1.17434 0.81397 0.74747 0.58266 0.90378 0.90900 0.81570 0.19681 0.17187 0.18639 1.17437 0.81408 0.74845 0.55802 0.88817 0.90650 0.82359 0.13191 0.19518 0.23235 1.17440 0.81398 0.76751 0.32317 0.93123 0.79146 0.82253 -0.01191 0.02762 0.11837 1.17442 0.81398 0.76963 0.33260 0.78854 0.92446 0.82528 0.03127 0.03548 0.13537 1.17432 0.81412 0.74394 0.53799 0.91184 0.88383 0.83906 0.16627 0.08816 0.19205 1.17454 0.81410 0.79109 0.26311 0.85890 0.78567 0.84423 0.08604 0.11284 0.08466 1.17444 0.81401 0.76008 0.37594 0.85152 0.91705 0.79947 0.03588 -0.17502 0.06152 1.17417 0.81432 0.72313 0.73540 0.92402 0.86578 0.94955 0.20495 0.15647 0.23005 1.17437 0.81432 0.74886 0.69054 0.79519 0.86510 0.96732 0.11452 0.14778 0.20257 1.17452 0.81404 0.74786 0.75167 0.77288 0.97294 0.79776 0.15552 0.21509 0.19254 0.50247 0.23063 0.51384 0.25661 0.50992 0.21804 0.51561 0.24922 0.49326 0.19179 0.51290 0.27104 0.50226 0.22573 0.50690 0.25654 0.50515 0.25678 0.48244 0.15662 0.51262 0.27412 0.50911 0.22736 0.51410 0.25467 0.50894 0.21487 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.038191 -0.290442 -0.448672 -0.264924 -0.372986 0.549918 -0.522279 -0.501998 -0.472630 0.241647 0.168977 -0.351594 0.184817 0.385118 -0.777837 -0.520586 -0.594800 0.266896 0.229548 0.272046 0.235171 0.314943 0.216067 0.272017 0.236559 0.238079 0.360945 0.213261 0.263523 0.231222 0.276187 0.00000 1.82001982e+00 -1.01715001e+00 3.20887146e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6260 -2.5853 0.8156 5.3618 -99.5201 -94.9096 -118.0405 -5.5364 -1.3869 3.5530 4.6366 9.2471 -13.8838 -5.5364 -1.3869 3.5530 335.1390 90.3386 -81.9579 82.1622 27.9263 -7.4835 75.2573 25.1307 -25.2770 -14.4058 -7355.3199 -1138.3187 -978.6205 -664.7090 171.9390 -304.5131 -32.5584 -66.9937 -63.2377 -1314.3698 -1513.3086 -346.2117 -10.7253 23.2157 -115.2884 0 -1205.1032114 5.909E-9 2.63E-5 3.4472234,6.8750285,-10.3222519,-4.1161805,-1.0310916,2.6415767 C01 [X(C12H14Cl1N1O3)] 1.8200198 -1.01715 0.3208871 @ -0.000037896 0.000003643 0.000026571 0.000012391 0.000043124 -0.000020758 -0.000023610 -0.000021556 -0.000010843 -0.000004827 -0.000036065 0.000042925 0.000015315 -0.000009811 -0.000009526 0.000025507 -0.000065159 -0.000011516 -0.000022191 0.000020692 0.000021368 0.000020699 0.000047544 0.000049128 -0.000034025 0.000018859 -0.000014093 -0.000038897 -0.000023100 -0.000016116 0.000054951 -0.000020634 -0.000000543 0.000007377 0.000034371 0.000017994 0.000048295 0.000028640 -0.000087786 -0.000082095 0.000007005 0.000073415 -0.000010375 -0.000011453 -0.000001599 -0.000028086 -0.000004051 0.000017242 0.000067697 -0.000000296 -0.000062885 0.000010724 -0.000008514 -0.000001946 -0.000007150 -0.000007635 0.000000198 -0.000005334 -0.000006974 -0.000006522 0.000006493 -0.000003019 0.000007285 -0.000004321 0.000005076 0.000006029 -0.000002378 -0.000005403 0.000006348 0.000007173 -0.000003992 -0.000013181 0.000009578 -0.000002539 -0.000000864 0.000006960 0.000005468 -0.000003619 0.000003524 0.000004835 0.000000016 0.000010249 -0.000003863 -0.000001162 0.000000622 0.000011906 -0.000007922 -0.000005530 0.000002370 -0.000004014 -0.000000841 0.000000528 0.000006375 241.58629999999988 AuxInfo=1/0/N:15,16,9,12,8,17,7,14,6,11,10,13,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:31ClOOO1NC3CC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s2s8;s3s10;s9s11;s4s5;s13;s14;s2;s1s14;s7;s7;s8;s9;s5;s12;s15;s15;s15;s3;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000297782 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.58629999999988 0 1 AuxInfo=1/0/N:15,16,9,12,8,17,7,14,6,11,10,13,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:31ClOOO1NC3CC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s2s8;s3s10;s9s11;s4s5;s13;s14;s2;s1s14;s7;s7;s8;s9;s5;s12;s15;s15;s15;s3;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15971.inp" -scrdir="/scratch/" chk=000297782-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 000297782 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000043 0.091640 0.031020 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.012155e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1222.1384613408 206 476 206 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.58629999999988 AuxInfo=1/0/N:15,16,9,12,8,17,7,14,6,11,10,13,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:31ClOOO1NC3CC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s2s8;s3s10;s9s11;s4s5;s13;s14;s2;s1s14;s7;s7;s8;s9;s5;s12;s15;s15;s15;s3;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.535173 0.000000 10.210803 2.888453 0.000000 5.171605 6.087170 7.894031 0.000000 4.674170 5.206671 6.482513 2.334666 0.000000 6.981279 3.712143 4.255227 4.011742 2.496956 0.000000 6.123589 4.939822 5.778710 2.869720 1.474976 1.523647 0.000000 7.120356 2.392246 3.719655 4.186613 3.037355 1.415996 2.551632 0.000000 7.990635 4.237612 3.757162 5.314678 3.652065 1.414210 2.555380 2.435395 0.000000 8.205258 1.402343 2.434041 5.557654 4.382629 2.469857 3.860574 1.410949 2.839510 0.000000 9.073230 2.504736 1.410132 6.564783 5.126337 2.846086 4.369655 2.444088 2.454610 1.427744 0.000000 8.974482 3.768737 2.471224 6.450656 4.824800 2.451016 3.852305 2.807038 1.412225 2.454866 1.412120 0.000000 4.200317 5.794061 7.499974 1.270813 1.387461 3.612764 2.507394 3.844965 4.893311 5.214622 6.171896 6.029374 0.000000 2.805930 6.532348 8.409094 2.432216 2.465337 4.820168 3.858837 4.888723 6.061914 6.144886 7.159624 7.116661 1.518008 0.000000 3.259068 6.888639 9.134892 2.924521 3.729905 5.840248 5.002390 5.613986 7.179656 6.779162 7.965264 8.129226 2.559250 1.508651 0.000000 9.974899 1.479118 2.917671 7.233394 6.559110 4.851556 6.130403 3.620234 5.176240 2.475975 3.094163 4.452168 7.097642 7.899198 8.151762 0.000000 1.819161 7.233488 8.824072 3.552949 2.888762 5.283638 4.326687 5.543207 6.337823 6.742565 7.591487 7.411127 2.472099 1.357245 2.553538 8.669689 0.000000 6.551819 5.200404 6.264016 2.342480 2.065375 2.185436 1.106278 2.916603 3.247592 4.240215 4.876060 4.466246 2.512404 4.019517 4.947476 6.257604 4.740033 0.000000 6.421333 5.833784 6.252132 3.566778 2.124669 2.165006 1.107560 3.457001 2.630353 4.633715 4.861688 4.039521 3.187116 4.439936 5.724081 6.989468 4.654631 1.784958 0.000000 6.606829 2.558007 4.579600 3.547373 2.863144 2.189090 2.773145 1.095184 3.437105 2.148006 3.423892 3.901886 3.291509 4.237683 4.742201 3.811685 5.083113 2.909085 3.837873 0.000000 8.183930 5.333362 4.640985 5.625861 3.932376 2.181077 2.768763 3.433819 1.095981 3.935452 3.442425 2.173695 5.206647 6.387186 7.626588 6.250047 6.524318 3.472016 2.380436 4.353356 0.000000 4.271976 5.182499 6.338758 3.228985 1.021839 2.750715 2.155202 3.209972 3.728687 4.389951 5.054165 4.778248 2.083574 2.597820 3.933036 6.612356 2.635378 2.984352 2.620606 3.142112 4.027142 0.000000 9.820656 4.669654 2.714088 7.438920 5.749526 3.444722 4.732350 3.905476 2.178608 3.448608 2.173480 1.098458 7.005549 8.085718 9.158529 5.171564 8.285103 5.360477 4.724656 5.000302 2.500864 5.656662 0.000000 4.138488 7.211445 9.494228 2.540617 4.029784 6.052702 5.104463 5.862375 7.423293 7.081586 8.288697 8.425167 2.682829 2.137155 1.103758 8.380337 3.308486 4.811308 5.823514 4.954037 7.841249 4.476806 9.465482 0.000000 2.760859 7.804588 10.048770 3.923837 4.602004 6.813040 5.952839 6.609576 8.113654 7.738250 8.906444 9.063474 3.497854 2.174665 1.101140 9.083344 2.725235 5.961296 6.592276 5.759761 8.520973 4.666769 10.072366 1.805354 0.000000 3.868808 6.157178 8.583615 3.311744 3.941499 5.707195 5.138749 5.220635 7.068588 6.241360 7.512076 7.859989 2.951650 2.163480 1.106798 7.372818 3.211833 5.109806 6.001628 4.263265 7.659115 4.069204 8.919359 1.776381 1.791165 0.000000 10.777824 3.866334 0.989330 8.539762 7.006712 4.707795 6.212826 4.425352 3.925397 3.266693 1.984659 2.522269 8.118034 9.056868 9.882090 3.860715 9.381270 6.751971 6.532333 5.373286 4.634804 6.833285 2.339054 10.250393 10.787676 9.390373 0.000000 10.345707 2.132405 3.347310 7.061399 6.638518 4.844814 6.044870 3.709222 5.183972 2.767394 3.357980 4.557027 7.109894 8.060301 8.292968 1.107043 8.931175 5.997420 6.893843 3.881644 6.211710 6.853977 5.274586 8.379238 9.285246 7.573055 4.209149 0.000000 10.612471 2.139605 2.255821 8.059472 7.151865 5.233752 6.638950 4.160339 5.274861 2.817812 2.921942 4.293406 7.841542 8.653781 9.020037 1.101334 9.314825 6.875768 7.389766 4.570585 6.306409 7.118925 4.812962 9.304793 9.936092 8.266844 3.102356 1.809336 0.000000 10.141339 2.054238 3.869672 7.627391 7.109569 5.677453 6.857271 4.345438 6.140163 3.339780 4.104466 5.478923 7.500598 8.152173 8.222305 1.100436 8.965920 6.949748 7.786347 4.305851 7.228399 7.134948 6.218265 8.468291 9.095978 7.341187 4.805271 1.806267 1.812641 0.000000 2.434640 7.366132 8.614682 3.887275 2.708241 4.993360 4.003992 5.500044 5.866914 6.692453 7.358563 6.995664 2.751222 2.180720 3.566307 8.817385 1.092184 4.579283 4.096525 5.247892 5.903229 2.328047 7.778234 4.216024 3.807392 4.187293 9.071765 9.077258 9.366480 9.228131 0.000000 C12H14ClNO3 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 0 241.58629999999988 AuxInfo=1/0/N:15,16,9,12,8,17,7,14,6,11,10,13,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:31ClOOO1NC3CC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s2s8;s3s10;s9s11;s4s5;s13;s14;s2;s1s14;s7;s7;s8;s9;s5;s12;s15;s15;s15;s3;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7194819 0.1522417 0.1466275 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= 9045 NPrTT= 45548 LenC2= 7719 LenP2D= 24787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.81D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1204.77261050240 -1204.14881366930 0.623796833098 -1204.80132673349 -0.652513064182 -1205.08470046342 -0.283373729937 -1205.09237361972 -0.007673156297 -1205.10200012995 -0.009626510227 -1205.10270400863 -0.000703878683 -1205.10286851597 -0.000164507342 -1205.10294406209 -0.000075546116 -1205.10296513363 -0.000021071545 -1205.10296965379 -0.000004520152 -1205.10315971765 -0.000190063862 -1205.10315960891 0.000000108736 -1205.10315988708 -0.000000278171 -1205.10315999664 -0.000000109560 -1205.10316005137 -0.000000054732 -1205.10316005378 -0.000000002410 -1205.10316005386 -0.000000000077 -1205.10316005385 0.000000000010 -1205.10316005 19 1.200255200641e+03 -5.277127628726e+03 1.649630806690e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 402653184 MDV= 175201272 LenX= 175201272 LenY= 175158395 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747237. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.70D-15 1.04D-09 XBig12= 3.24D+02 7.68D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.70D-15 1.04D-09 XBig12= 1.16D+02 2.38D+00. 93 vectors produced by pass 2 Test12= 9.70D-15 1.04D-09 XBig12= 3.95D-01 8.95D-02. 93 vectors produced by pass 3 Test12= 9.70D-15 1.04D-09 XBig12= 2.22D-04 1.85D-03. 73 vectors produced by pass 4 Test12= 9.70D-15 1.04D-09 XBig12= 3.08D-08 1.62D-05. 6 vectors produced by pass 5 Test12= 9.70D-15 1.04D-09 XBig12= 2.47D-12 1.55D-07. 3 vectors produced by pass 6 Test12= 9.70D-15 1.04D-09 XBig12= 7.02D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 454 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.970 3.050 156.817 2.137 9.620 124.141 323.063 0.084 297.638 9.865 29.554 256.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1670.900S 2018-04-21T10:48:35.000+02:00 -100.71015 -18.80687 -18.78311 -18.74027 -14.03610 -10.01085 -9.97874 -9.96856 -9.96674 -9.94336 -9.94142 -9.93715 -9.92184 -9.92114 -9.91548 -9.90931 -9.89573 -9.18896 -7.01450 -7.00143 -7.00053 -0.98553 -0.95427 -0.95289 -0.85356 -0.79820 -0.78517 -0.73008 -0.70197 -0.69164 -0.64384 -0.62729 -0.62375 -0.57852 -0.55572 -0.53845 -0.51924 -0.50438 -0.47900 -0.45699 -0.44961 -0.43076 -0.41775 -0.40432 -0.40317 -0.40021 -0.38996 -0.38123 -0.37424 -0.36651 -0.35764 -0.35355 -0.34925 -0.33626 -0.33419 -0.32668 -0.31922 -0.31209 -0.30281 -0.28653 -0.27327 -0.24997 -0.23177 -0.22893 -0.21668 -0.21100 -0.19276 -0.07208 -0.04624 -0.03591 -0.01933 0.01236 0.01495 0.04795 0.06229 0.07703 0.08977 0.10206 0.10258 0.11772 0.12322 0.12861 0.13472 0.14342 0.14745 0.15716 0.16583 0.17360 0.17693 0.17942 0.18272 0.18727 0.19309 0.20518 0.21861 0.22917 0.23359 0.24218 0.24805 0.25999 0.26456 0.26755 0.27946 0.28397 0.29335 0.30749 0.30927 0.31760 0.32394 0.33635 0.34032 0.34481 0.34903 0.35337 0.38009 0.38266 0.38925 0.39143 0.39568 0.41076 0.41803 0.42408 0.42783 0.43859 0.44739 0.45324 0.47040 0.48560 0.48934 0.50003 0.51126 0.52714 0.55025 0.55650 0.56210 0.60673 0.60767 0.61835 0.64138 0.66795 0.67497 0.68636 0.69914 0.70929 0.71925 0.73475 0.73986 0.76921 0.79019 0.79657 0.81697 0.84361 0.84637 0.85115 0.85694 0.89511 0.90990 0.91801 0.93865 0.95468 0.96261 0.99669 1.00191 1.01461 1.03030 1.04972 1.05604 1.07787 1.09479 1.10343 1.10914 1.11800 1.15590 1.15919 1.18435 1.20342 1.22021 1.24227 1.28855 1.35693 1.41462 1.44854 1.68890 1.71888 1.74231 5.87065 5.89998 5.90234 8.73814 22.26833 22.33026 22.52016 22.52690 22.52945 22.56729 22.61124 22.62613 22.64810 22.66916 22.69868 22.77390 31.47355 41.50707 41.55383 41.55682 217.62816 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.038216 -0.290505 -0.448710 -0.264882 -0.373013 0.549954 -0.522317 -0.502184 -0.472591 0.241817 0.169107 -0.351673 0.184813 0.385322 -0.777997 -0.520517 -0.594898 0.266903 0.229565 0.272054 0.235152 0.314942 0.216077 0.272070 0.236565 0.238112 0.360929 0.213237 0.263490 0.231217 0.276178 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 Cl O O O N C C C C C C C C C C C C -0.038216 -0.290505 -0.087781 -0.264882 -0.058072 0.549954 -0.025849 -0.230130 -0.237439 0.241817 0.169107 -0.135596 0.184813 0.385322 -0.031249 0.187426 -0.318720 0.00000 -1.71944345e+00 -9.15069479e-01 -8.10191230e-01 2.07969914e+02 3.05009632e+00 1.56816699e+02 2.13684161e+00 9.61975534e+00 1.24141118e+02 -9.4062 -5.7591 -0.9294 -0.0014 -0.0010 0.0012 6.0091 18.6965 29.1745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.6593 18.6196 29.1563 52.8800 71.4198 102.5298 115.8847 121.6283 125.6537 157.7863 195.5071 214.8259 239.1678 260.4421 270.1896 316.8343 319.8821 338.4454 344.7625 361.0155 401.6660 441.9654 461.2285 505.9718 531.4367 568.4952 597.6094 633.4585 649.1236 694.3974 709.2148 722.2507 749.8893 763.6564 795.4677 820.4032 839.0525 888.1324 900.7996 920.1557 969.2863 995.7606 1015.0489 1044.6950 1052.6286 1080.2437 1112.7223 1137.9527 1152.1957 1161.4489 1164.0183 1222.0131 1230.6764 1235.5854 1267.7315 1284.3149 1298.7663 1350.8109 1392.6118 1393.8172 1413.1322 1440.6826 1455.8607 1456.4251 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