Gaussian 09 GINC-KIMIK2032 CBGUSER 000295062 EM64L-G09RevD.01 16-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 295.6137999999998 0 1 AuxInfo=1/0/N:14,20,21,17,13,12,10,16,8,19,15,11,9,18,1,6,7,3,4,5,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32ClOO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;;s7s8;s8;s2s10;s9;s11s12;s8;s6;s15;s15;s2s3s6;s1s16;s17;s19s20;s10;s12;s13;s14;s14;s14;s6;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10673.inp" -scrdir="/scratch/" chk=000295062.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 000295062 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 16 16 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 2 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 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 4 5 6 6 6 7 8 8 8 9 10 10 11 12 12 13 14 14 14 15 15 16 16 17 17 19 20 20 21 19 11 18 18 7 7 15 18 28 9 9 10 14 12 11 22 13 13 23 24 25 26 27 16 17 19 29 20 30 21 21 31 32 1.7256 1.3883 1.4139 1.2031 1.2234 1.2215 1.4338 1.3925 1.0277 1.4666 1.4154 1.4075 1.4828 1.417 1.3889 1.0964 1.4135 1.3816 1.0993 1.0887 1.0978 1.1066 1.1066 1.4097 1.4047 1.3938 1.0886 1.3968 1.0951 1.3966 1.3984 1.0922 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 15 15 18 4 4 5 9 9 10 7 7 8 8 8 11 2 2 10 9 9 13 11 11 12 8 8 8 25 25 26 6 6 16 15 15 19 15 15 20 2 2 3 1 1 16 17 17 21 19 19 20 2 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 18 18 28 28 5 9 9 10 14 14 8 12 12 11 22 22 10 13 13 13 23 23 12 24 24 25 26 27 26 27 27 16 17 17 19 29 29 20 30 30 3 6 6 16 21 21 21 31 31 20 32 32 123.2629 124.2863 117.7152 117.9985 123.7618 117.2234 119.0148 118.5145 122.2335 119.252 122.4488 116.8271 120.7241 119.4136 119.6472 120.9392 125.8577 111.3479 122.7944 120.7208 118.7882 120.491 117.8326 120.1188 122.0486 113.7155 111.5938 111.5979 107.5567 107.5559 104.2771 116.7096 122.3202 120.9702 117.7693 121.8257 120.405 119.2802 120.8539 119.8659 124.7329 104.4824 130.7847 118.493 118.9177 122.5893 120.9774 119.3876 119.635 118.4135 120.7374 120.8492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D68 D69 D70 18 18 11 11 18 18 28 28 15 15 28 28 4 4 5 5 10 10 14 14 9 9 14 14 9 9 9 10 10 10 7 7 8 8 8 8 22 22 2 2 10 10 9 9 23 23 6 6 17 17 6 6 16 16 15 15 29 29 15 15 30 30 1 1 16 16 17 17 31 31 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 11 11 18 18 15 15 15 15 18 18 18 18 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 13 3 6 16 17 16 17 2 3 2 3 8 12 8 12 7 12 7 12 11 22 11 22 25 26 27 25 26 27 13 23 13 23 2 13 2 13 12 24 12 24 11 24 11 24 19 29 19 29 20 30 20 30 1 21 1 21 21 31 21 31 20 32 20 32 19 32 19 32 -0.0249 179.9825 -0.0458 179.9555 -179.9455 0.0598 0.0274 -179.9673 179.9684 -0.0302 -0.0045 179.997 -179.9741 0.027 0.0258 -179.9731 -179.9986 0.0003 0.001 179.9998 0.0027 179.9973 -179.9969 -0.0023 179.9797 -58.1354 58.0928 -0.0207 121.8642 -121.9077 179.9951 -0.0065 -0.0038 179.9946 -179.9942 -0.0024 0.0113 -179.9969 179.9918 -0.008 -0.0011 179.9991 0.0041 -179.9961 -179.9943 0.0055 -179.9933 0.007 0.0015 -179.9982 179.9938 -0.0082 -0.0007 179.9972 179.9993 -0.0013 -0.001 179.9984 -0.0004 179.9999 -179.9984 0.0019 179.9996 0.0002 0.0003 -179.9991 0.0006 -180.0 -179.9997 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 192 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= 59813 LenC2= 9143 LenP2D= 29202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.20D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00611 0.00922 0.01206 0.01397 0.01513 0.01535 0.01565 0.01581 0.01773 0.01791 0.01895 0.02007 0.02016 0.02023 0.02063 0.02079 0.02083 0.02107 0.02109 0.02119 0.02125 0.02130 0.02136 0.02153 0.02186 0.03868 0.07338 0.07360 0.09754 0.14622 0.15644 0.15987 0.16000 0.16000 0.16000 0.16001 0.16007 0.16014 0.16018 0.16059 0.18044 0.20606 0.22022 0.22862 0.23193 0.23650 0.23939 0.24538 0.24843 0.24985 0.25000 0.25000 0.25086 0.25495 0.28579 0.31155 0.32610 0.32960 0.33202 0.33733 0.33890 0.33956 0.34210 0.34559 0.34599 0.34855 0.34952 0.34970 0.35612 0.39736 0.40159 0.41045 0.41618 0.41898 0.42703 0.43112 0.43745 0.44022 0.45421 0.45766 0.45999 0.46359 0.46472 0.47266 0.49244 0.54388 0.62674 0.77275 0.94328 1.02212 RFO step: Lambda=-3.98058514D-07. 1 2 3 0.00246001 0.00000424 0.00000000 0.00000148 0.00000024 0.00000024 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 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 D68 D69 D70 3.44503 2.67395 2.70625 2.36081 2.44659 2.44373 2.68937 2.60707 1.93244 2.80056 2.69858 2.68342 2.86500 2.68051 2.66912 2.06017 2.67510 2.64270 2.06426 2.06532 2.08329 2.08548 2.08524 2.68460 2.68234 2.65317 2.06983 2.66588 2.06193 2.66040 2.67149 2.06909 2.06536 2.17570 2.22382 2.05139 2.00798 2.14491 2.05828 2.08000 2.04302 2.18801 2.05216 2.13659 2.02133 2.12526 2.11023 2.08207 2.09089 2.19266 1.97540 2.11512 2.09881 2.06767 2.11671 2.07393 2.08778 2.12148 1.91938 1.94731 1.94735 1.90348 1.90377 1.84044 2.03730 2.14786 2.09803 2.07381 2.11229 2.09708 2.07796 2.09423 2.11100 2.19984 1.84052 2.24282 2.06585 2.08060 2.13673 2.12492 2.07952 2.07874 2.05491 2.10896 2.11931 0.01523 -3.12782 0.00449 -3.13508 -3.13724 0.00495 0.00445 -3.13654 -3.14095 0.00274 0.00054 -3.13895 -3.13444 0.00669 0.00771 -3.13434 3.14105 -0.00005 0.00052 -3.14058 0.00063 -3.13976 3.14125 0.00086 3.13517 -1.03348 1.02024 -0.00536 2.10917 -2.12029 3.14135 -0.00060 -0.00070 3.14054 3.13953 -0.00049 -0.00327 3.13990 -3.14047 0.00200 -0.00026 -3.14098 0.00084 3.14154 -3.14038 0.00032 -3.14116 0.00037 -0.00015 3.14137 3.14056 -0.00131 -0.00041 3.14090 -3.14081 0.00063 0.00085 -3.14089 0.00051 -3.14137 -3.14079 0.00051 3.14091 -0.00057 -0.00053 3.14117 -0.00005 3.14143 -3.14136 0.00012 -0.00002 -0.00004 0.00000 0.00007 0.00007 0.00006 0.00006 0.00008 0.00000 0.00010 0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00009 0.00011 -0.00005 -0.00006 0.00001 -0.00004 0.00003 -0.00003 0.00005 -0.00003 0.00007 -0.00007 0.00000 0.00002 -0.00002 0.00000 -0.00007 0.00006 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00009 -0.00003 0.00005 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00007 0.00003 0.00005 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00008 -0.00011 0.00000 0.00000 0.00001 0.00001 0.00011 -0.00008 0.00010 -0.00009 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00007 0.00006 0.00002 0.00002 0.00005 -0.00003 -0.00005 0.00003 -0.00004 -0.00002 0.00000 0.00004 -0.00008 -0.00003 0.00002 -0.00004 0.00005 0.00000 -0.00002 -0.00002 -0.00005 -0.00004 0.00002 -0.00001 -0.00007 -0.00003 -0.00004 0.00002 -0.00004 -0.00001 0.00000 -0.00003 -0.00034 -0.00008 0.00004 0.00004 0.00003 -0.00017 0.00014 -0.00012 0.00013 -0.00001 0.00003 -0.00022 0.00019 -0.00002 0.00012 -0.00010 -0.00013 0.00004 0.00009 -0.00011 0.00003 0.00008 -0.00003 0.00005 -0.00001 -0.00005 -0.00005 -0.00007 0.00004 0.00003 0.00010 0.00010 -0.00011 0.00001 -0.00007 0.00001 0.00006 0.00001 -0.00004 0.00003 -0.00017 0.00009 0.00008 -0.00005 -0.00005 0.00010 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00002 -0.00080 -0.00068 0.00046 -0.00126 -0.00017 -0.00022 -0.00007 -0.00012 0.00100 -0.00077 0.00090 -0.00087 -0.00046 -0.00047 -0.00049 -0.00051 -0.00003 -0.00001 -0.00006 -0.00005 0.00001 -0.00008 0.00004 -0.00005 0.00030 0.00029 0.00034 0.00027 0.00026 0.00031 0.00003 0.00002 0.00002 0.00001 0.00013 -0.00001 0.00021 0.00008 -0.00011 -0.00010 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00007 -0.00007 -0.00002 -0.00002 0.00005 0.00007 0.00000 0.00002 0.00002 0.00003 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00012 -0.00032 -0.00002 0.00000 -0.00007 0.00005 0.00016 -0.00006 -0.00017 0.00018 -0.00002 -0.00009 0.00023 0.00001 -0.00003 0.00007 -0.00015 0.00001 0.00003 0.00006 0.00010 0.00008 -0.00003 0.00003 0.00017 0.00006 0.00010 -0.00004 0.00008 0.00006 0.00000 0.00006 0.00043 0.00015 -0.00011 -0.00004 -0.00009 0.00024 -0.00015 0.00028 -0.00019 -0.00008 0.00021 0.00032 -0.00052 0.00004 -0.00023 0.00019 0.00011 0.00003 -0.00014 0.00032 -0.00014 -0.00019 0.00003 -0.00009 0.00006 0.00012 0.00011 0.00022 -0.00012 -0.00009 -0.00028 -0.00020 0.00022 -0.00002 0.00014 0.00001 -0.00015 -0.00001 0.00008 -0.00006 0.00027 -0.00005 -0.00021 0.00008 0.00011 -0.00018 -0.00001 0.00000 0.00001 0.00009 -0.00005 -0.00004 0.00290 0.00239 0.00138 -0.00035 0.00044 0.00048 0.00057 0.00060 0.00109 -0.00070 0.00096 -0.00083 0.00175 0.00178 0.00176 0.00178 0.00007 0.00005 0.00019 0.00016 0.00000 0.00029 -0.00010 0.00019 -0.00111 -0.00110 -0.00123 -0.00099 -0.00098 -0.00111 -0.00010 -0.00009 -0.00007 -0.00007 -0.00058 -0.00003 -0.00087 -0.00032 0.00049 0.00045 0.00000 -0.00004 0.00005 0.00009 0.00004 0.00008 0.00005 0.00009 0.00002 0.00006 -0.00003 -0.00010 0.00001 -0.00007 -0.00003 -0.00003 -0.00007 -0.00007 -0.00003 0.00000 0.00004 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00003 0.00005 -0.00026 -0.00001 0.00002 -0.00002 0.00002 0.00011 -0.00004 -0.00021 0.00016 -0.00002 -0.00005 0.00015 -0.00002 0.00000 0.00004 -0.00009 0.00002 0.00001 0.00003 0.00006 0.00004 -0.00001 0.00001 0.00010 0.00003 0.00005 -0.00002 0.00004 0.00005 0.00000 0.00003 0.00009 0.00007 -0.00007 0.00000 -0.00006 0.00007 -0.00001 0.00016 -0.00006 -0.00010 0.00023 0.00010 -0.00033 0.00002 -0.00011 0.00009 -0.00002 0.00008 -0.00005 0.00021 -0.00010 -0.00011 -0.00001 -0.00004 0.00005 0.00007 0.00007 0.00015 -0.00007 -0.00006 -0.00018 -0.00010 0.00011 -0.00001 0.00006 0.00002 -0.00009 0.00000 0.00004 -0.00004 0.00010 0.00003 -0.00013 0.00003 0.00005 -0.00008 0.00000 -0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00210 0.00171 0.00184 -0.00161 0.00028 0.00026 0.00051 0.00049 0.00209 -0.00148 0.00186 -0.00170 0.00130 0.00131 0.00126 0.00127 0.00004 0.00003 0.00013 0.00012 0.00001 0.00022 -0.00006 0.00014 -0.00081 -0.00081 -0.00089 -0.00073 -0.00072 -0.00080 -0.00007 -0.00007 -0.00006 -0.00006 -0.00045 -0.00004 -0.00066 -0.00024 0.00038 0.00035 0.00002 -0.00001 0.00003 0.00006 0.00003 0.00006 -0.00002 0.00003 0.00000 0.00004 0.00002 -0.00003 0.00001 -0.00005 0.00000 0.00000 -0.00005 -0.00004 -0.00001 0.00000 0.00004 0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 3.44506 2.67401 2.70598 2.36080 2.44661 2.44371 2.68939 2.60718 1.93241 2.80035 2.69875 2.68341 2.86495 2.68066 2.66911 2.06017 2.67514 2.64260 2.06428 2.06533 2.08332 2.08554 2.08528 2.68459 2.68236 2.65326 2.06986 2.66593 2.06191 2.66044 2.67154 2.06909 2.06539 2.17579 2.22388 2.05132 2.00798 2.14485 2.05835 2.07999 2.04318 2.18794 2.05206 2.13682 2.02143 2.12493 2.11024 2.08196 2.09098 2.19264 1.97548 2.11506 2.09902 2.06756 2.11660 2.07392 2.08774 2.12152 1.91945 1.94738 1.94750 1.90340 1.90371 1.84026 2.03720 2.14797 2.09801 2.07388 2.11232 2.09699 2.07796 2.09427 2.11096 2.19994 1.84055 2.24269 2.06588 2.08065 2.13665 2.12492 2.07952 2.07875 2.05495 2.10894 2.11930 0.01733 -3.12611 0.00632 -3.13669 -3.13696 0.00521 0.00496 -3.13605 -3.13886 0.00126 0.00241 -3.14065 -3.13314 0.00799 0.00898 -3.13307 3.14110 -0.00001 0.00065 -3.14046 0.00064 -3.13955 3.14119 0.00099 3.13436 -1.03429 1.01935 -0.00609 2.10845 -2.12109 3.14129 -0.00066 -0.00075 3.14048 3.13908 -0.00053 -0.00392 3.13965 -3.14009 0.00235 -0.00025 -3.14100 0.00087 -3.14158 -3.14035 0.00038 -3.14118 0.00039 -0.00015 3.14142 3.14059 -0.00134 -0.00040 3.14085 -3.14081 0.00064 0.00080 -3.14093 0.00050 -3.14137 -3.14075 0.00056 3.14091 -0.00058 -0.00054 3.14115 -0.00004 3.14145 -3.14135 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000034 0.009659 0.002460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.640464e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 4 5 6 6 6 7 8 8 8 9 10 10 11 12 12 13 14 14 14 15 15 16 16 17 17 19 20 20 21 19 11 18 18 7 7 15 18 28 9 9 10 14 12 11 22 13 13 23 24 25 26 27 16 17 19 29 20 30 21 21 31 32 1.823 1.415 1.4321 1.2493 1.2947 1.2932 1.4232 1.3796 1.0226 1.482 1.428 1.42 1.5161 1.4185 1.4124 1.0902 1.4156 1.3985 1.0924 1.0929 1.1024 1.1036 1.1035 1.4206 1.4194 1.404 1.0953 1.4107 1.0911 1.4078 1.4137 1.0949 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 11 15 15 18 4 4 5 9 9 10 7 7 8 8 8 11 2 2 10 9 9 13 11 11 12 8 8 8 25 25 26 6 6 16 15 15 19 15 15 20 2 2 3 1 1 16 17 17 21 19 19 20 2 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 18 18 28 28 5 9 9 10 14 14 8 12 12 11 22 22 10 13 13 13 23 23 12 24 24 25 26 27 26 27 27 16 17 17 19 29 29 20 30 30 3 6 6 16 21 21 21 31 31 20 32 32 124.6585 127.4152 117.5358 115.049 122.8941 117.9307 119.1752 117.0566 125.3635 117.5799 122.4174 115.814 121.7686 120.907 119.2936 119.7993 125.6304 113.1822 121.1874 120.253 118.4686 121.2784 118.8273 119.6209 121.5518 109.9721 111.5729 111.5748 109.0611 109.0779 105.4494 116.7287 123.0632 120.2081 118.8208 121.0256 120.1537 119.0583 119.9905 120.9512 126.0417 105.4541 128.5041 118.3647 119.2094 122.4259 121.749 119.1478 119.1032 117.7379 120.8343 121.4278 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 D68 D69 18 18 11 11 18 18 28 28 15 15 28 28 4 4 5 5 10 10 14 14 9 9 14 14 9 9 9 10 10 10 7 7 8 8 8 8 22 22 2 2 10 10 9 9 23 23 6 6 17 17 6 6 16 16 15 15 29 29 15 15 30 30 1 1 16 16 17 17 31 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 11 11 18 18 15 15 15 15 18 18 18 18 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 13 3 6 16 17 16 17 2 3 2 3 8 12 8 12 7 12 7 12 11 22 11 22 25 26 27 25 26 27 13 23 13 23 2 13 2 13 12 24 12 24 11 24 11 24 19 29 19 29 20 30 20 30 1 21 1 21 21 31 21 31 20 32 20 32 19 32 19 0.8729 -179.2108 0.2571 -179.6267 -179.7508 0.2838 0.255 -179.7104 -179.9632 0.1569 0.0311 -179.8488 -179.5902 0.3832 0.4419 -179.5847 179.9692 -0.0027 0.0298 -179.9421 0.0361 -179.8951 179.9803 0.0491 179.6319 -59.2143 58.4556 -0.3072 120.8467 -121.4834 179.9864 -0.0341 -0.04 179.9395 179.882 -0.028 -0.1871 179.9028 -179.9356 0.1145 -0.0151 -179.9651 0.0482 -180.0028 -179.9307 0.0183 -179.975 0.0211 -0.0086 179.9875 179.941 -0.0753 -0.0232 179.9605 -179.9551 0.0364 0.0487 -179.9598 0.0294 -179.9872 -179.9542 0.0293 179.9609 -0.0327 -0.0305 179.9758 -0.0031 179.9905 -179.9866 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 295.6137999999998 AuxInfo=1/0/N:14,20,21,17,13,12,10,16,8,19,15,11,9,18,1,6,7,3,4,5,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32ClOO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;;s7s8;s8;s2s10;s9;s11s12;s8;s6;s15;s15;s2s3s6;s1s16;s17;s19s20;s10;s12;s13;s14;s14;s14;s6;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.263061 0.000000 6.977806 2.320542 0.000000 13.417173 6.190607 7.465581 0.000000 13.556686 6.359034 6.957233 2.156307 0.000000 5.103572 2.218746 2.361167 8.407650 8.453377 0.000000 12.869147 5.608026 6.576493 1.223384 1.221492 7.785344 0.000000 10.788982 3.728296 4.144431 3.601232 2.821327 5.699145 2.526234 0.000000 11.404840 4.146630 5.181100 2.299822 2.319657 6.318794 1.466607 1.415401 0.000000 9.390511 2.472960 2.785205 4.725723 4.222804 4.313552 3.792604 1.407515 2.426218 0.000000 8.639323 1.388279 2.865981 4.877235 4.973232 3.558625 4.230614 2.414640 2.765534 1.388948 0.000000 10.761167 3.591303 5.213109 2.671574 3.566986 5.805057 2.456507 2.461797 1.416961 2.811315 2.393754 0.000000 9.391478 2.313845 4.245515 4.053126 4.744357 4.491947 3.739821 2.846018 2.432401 2.460438 1.413470 1.381553 0.000000 11.708812 4.965905 4.792101 4.213453 2.631079 6.715341 2.993251 1.482836 2.537923 2.493922 3.766721 3.833917 4.328727 0.000000 3.987174 3.611511 2.998609 9.770676 9.672497 1.433841 9.086190 6.869216 7.623145 5.462090 4.895535 7.201705 5.909992 7.727216 0.000000 2.686028 4.606336 4.384372 10.788619 10.871773 2.420786 10.200836 8.103632 8.734801 6.706825 5.970663 8.153021 6.801661 9.049077 1.409710 0.000000 4.507619 4.330352 2.887869 10.238022 9.843321 2.486500 9.418659 7.026496 7.990665 5.647440 5.418627 7.807485 6.625217 7.637257 1.404679 2.449161 0.000000 6.414314 1.413896 1.203100 7.329790 7.175751 1.392479 6.598010 4.381261 5.139663 2.977921 2.465690 4.843413 3.662932 5.333852 2.498874 3.733682 2.969500 0.000000 1.725550 5.909009 5.332355 12.099247 12.070151 3.691864 11.460415 9.269244 9.994533 7.862208 7.244494 9.485456 8.149182 10.105593 2.400153 1.393769 2.782072 4.894444 0.000000 3.987325 5.711483 4.228046 11.627883 11.178659 3.748727 10.791457 8.371526 9.372205 7.008210 6.815418 9.204108 8.014112 8.897687 2.417317 2.813274 1.396810 4.364280 2.400982 0.000000 2.694199 6.399004 5.301825 12.507395 12.237923 4.236632 11.754820 9.416736 10.306282 8.022072 7.634880 9.979323 8.706707 10.068883 2.803697 2.447449 2.432565 5.178192 1.396613 1.398411 0.000000 9.024647 2.772013 2.101083 5.710440 4.920354 4.109395 4.689821 2.170217 3.423202 1.096382 2.167274 3.907630 3.452454 2.696078 5.038674 6.380078 4.972241 2.717327 7.410561 6.274795 7.396942 0.000000 11.463680 4.471338 6.259147 2.314366 3.848825 6.643861 2.630976 3.446589 2.171709 3.910275 3.403489 1.099251 2.158286 4.707664 8.066115 8.918647 8.767289 5.798450 10.280800 10.159997 10.864464 5.006645 0.000000 9.003735 2.490045 4.726931 4.720912 5.704456 4.408400 4.621563 3.934251 3.432548 3.435725 2.174265 2.165667 1.088671 5.416740 5.839283 6.530885 6.752828 3.901954 7.915694 8.104761 8.633606 4.335931 2.517126 0.000000 11.288060 4.998121 4.310388 5.297342 3.701875 6.456787 4.081539 2.171064 3.468319 2.621658 4.007532 4.632811 4.865516 1.097834 7.307197 8.680015 7.035108 5.066549 9.631940 8.219862 9.459789 2.352650 5.596767 5.926916 0.000000 12.416712 5.657507 5.539511 4.135281 2.374600 7.434173 2.958890 2.152040 2.861420 3.247534 4.432889 4.199989 4.851596 1.106637 8.450582 9.763240 8.356859 6.067680 10.819808 9.603658 10.778659 3.486288 4.952154 5.923283 1.778436 0.000000 12.417088 5.657820 5.540471 4.134588 2.374300 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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0.86350 0.68652 0.90498 0.84701 1.13225 0.85942 0.94190 0.88334 1.00455 1.23573 1.22858 0.18336 0.43158 0.41750 1.13243 0.85924 0.97197 0.83459 1.28852 1.07004 1.06688 0.40742 0.31508 0.27243 1.13259 0.85895 0.98014 0.90791 1.26707 1.03536 1.05108 0.37187 0.30327 0.28815 1.13258 0.85894 0.98009 0.91131 1.29006 1.04604 1.02052 0.38219 0.30456 0.26031 1.15910 0.83117 0.81967 0.75279 0.95675 1.10544 1.06404 0.12466 0.36538 0.30466 1.15949 0.83052 0.89997 0.56052 1.03256 0.97912 0.97528 0.19328 0.19280 0.13861 1.17440 0.81383 0.76394 0.36619 0.92699 0.80748 0.84914 -0.13448 0.02960 -0.04420 1.17430 0.81388 0.75681 0.41614 0.78042 0.90357 0.91869 -0.00628 0.08244 0.00758 1.17428 0.81397 0.74616 0.57557 0.92832 0.85178 0.87835 0.04968 0.24253 0.23554 1.17444 0.81392 0.78171 0.28377 0.75073 0.88129 0.91421 -0.06121 0.06974 0.00839 1.17437 0.81402 0.75566 0.55098 0.94523 0.81912 0.85735 0.09305 0.17815 0.15097 1.17431 0.81406 0.74866 0.56259 0.92654 0.84336 0.87591 0.07489 0.20452 0.19234 1.17415 0.81427 0.72489 0.72353 0.94653 0.91064 0.89504 0.21338 0.21045 0.18838 1.17439 0.81408 0.76849 0.28460 0.82253 0.86046 0.89318 -0.10952 0.02768 -0.06614 1.17427 0.81406 0.74375 0.54066 0.90207 0.86518 0.88924 0.06619 0.23252 0.22246 1.17430 0.81411 0.74930 0.54552 0.95712 0.83150 0.86102 0.08214 0.17968 0.16031 1.17442 0.81425 0.79850 0.13421 0.84159 0.82341 0.83824 0.11301 0.11460 0.09920 1.17438 0.81396 0.75717 0.58824 0.85900 0.86564 0.87219 -0.05487 0.13841 0.07735 1.17440 0.81408 0.75718 0.52565 0.91977 0.82762 0.86895 -0.06630 0.19958 0.17460 1.17434 0.81410 0.75168 0.51094 0.95149 0.83153 0.85369 0.16812 0.12458 0.06449 0.50180 0.18340 0.50450 0.20872 0.51227 0.21804 0.51437 0.25891 0.50250 0.24337 0.50251 0.24339 0.48452 0.17275 0.51388 0.22735 0.50544 0.19467 0.51587 0.24559 0.51326 0.22650 4.6929 -0.0299 -0.4285 4.7125 -170.3704 -124.6390 -121.9797 -1.2301 2.3602 6.6303 -31.3741 14.3574 17.0167 -1.2301 2.3602 6.6303 149.7901 37.1602 18.7348 -44.9990 79.6073 57.1437 -44.7750 9.6216 6.3484 20.9026 -17781.3258 -615.0021 -834.3679 -202.2991 612.7858 -234.1495 -249.8019 332.0844 -234.4683 -2601.0951 -2633.9161 -210.7482 -29.2210 126.6328 -55.7334 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 0 295.6137999999998 AuxInfo=1/0/N:14,20,21,17,13,12,10,16,8,19,15,11,9,18,1,6,7,3,4,5,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32ClOO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;;s7s8;s8;s2s10;s9;s11s12;s8;s6;s15;s15;s2s3s6;s1s16;s17;s19s20;s10;s12;s13;s14;s14;s14;s6;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.335496 0.000000 7.126928 2.390998 0.000000 13.573753 6.308352 7.666115 0.000000 13.784114 6.488848 7.133794 2.273100 0.000000 5.194398 2.237651 2.368552 8.544457 8.594613 0.000000 13.016476 5.681355 6.717524 1.294680 1.293165 7.875599 0.000000 10.971354 3.795729 4.265924 3.696558 2.878954 5.778363 2.550415 0.000000 11.540815 4.205638 5.304697 2.381165 2.395214 6.393776 1.481991 1.428029 0.000000 9.563288 2.515110 2.903202 4.809099 4.292100 4.375598 3.815269 1.420006 2.429087 0.000000 8.746389 1.414995 2.975793 4.967068 5.078251 3.605686 4.275180 2.464105 2.795709 1.412439 0.000000 10.868632 3.658737 5.346656 2.709375 3.638968 5.892526 2.457459 2.486812 1.418464 2.821365 2.422537 0.000000 9.476824 2.362877 4.360909 4.107457 4.830260 4.563607 3.758478 2.874884 2.442648 2.463678 1.415604 1.398455 0.000000 11.896127 5.026727 4.865092 4.391502 2.738896 6.769380 3.099990 1.516091 2.616077 2.511658 3.826144 3.909144 4.389150 0.000000 4.104558 3.632996 3.025915 9.918279 9.835466 1.423151 9.193304 6.974867 7.713486 5.555039 4.955365 7.291220 5.978582 7.810427 0.000000 2.779681 4.607114 4.419428 10.898793 11.015735 2.421197 10.280788 8.193455 8.800508 6.783963 6.005653 8.212077 6.840071 9.126661 1.420630 0.000000 4.634622 4.409094 2.951741 10.467840 10.079446 2.498861 9.603615 7.204660 8.154548 5.814368 5.547523 7.964585 6.756284 7.785350 1.419435 2.462143 0.000000 6.520925 1.432083 1.249285 7.476625 7.323612 1.379602 6.695769 4.469858 5.220633 3.052419 2.521472 4.930112 3.729876 5.398243 2.512869 3.742078 3.037225 0.000000 1.823032 5.937160 5.399533 12.244484 12.257439 3.708095 11.579690 9.403153 10.097717 7.983879 7.313526 9.572509 8.212260 10.230251 2.431549 1.403996 2.811636 4.935121 0.000000 4.100512 5.795580 4.314176 11.877233 11.446999 3.766314 11.001885 8.579649 9.558354 7.202000 6.957202 9.372586 8.151446 9.084795 2.439279 2.819405 1.410721 4.443053 2.415184 0.000000 2.794699 6.469545 5.394671 12.723428 12.487661 4.265932 11.939743 9.608718 10.469956 8.200120 7.757067 10.123049 8.821520 10.247205 2.844286 2.464323 2.467283 5.253473 1.407824 1.413693 0.000000 9.222769 2.786025 2.197098 5.795083 4.983050 4.150468 4.712581 2.172524 3.422747 1.090197 2.171175 3.911430 3.445924 2.684279 5.129224 6.462149 5.142993 2.771166 7.546251 6.482715 7.591420 0.000000 11.551656 4.537962 6.388661 2.306212 3.901426 6.734699 2.611399 3.459677 2.163907 3.913193 3.426088 1.092362 2.176051 4.777537 8.152397 8.972632 8.917511 5.882386 10.357266 10.317829 10.996104 5.003362 0.000000 9.058865 2.537159 4.841928 4.756036 5.790185 4.488172 4.636402 3.967560 3.443874 3.446704 2.174346 2.179375 1.092919 5.481155 5.903683 6.560266 6.873020 3.967434 7.960887 8.222979 8.727355 4.337250 2.537497 0.000000 11.394015 4.949261 4.271316 5.457403 3.830562 6.397851 4.174157 2.157693 3.498084 2.559777 3.971832 4.642840 4.839614 1.102427 7.289859 8.660726 7.091282 5.021479 9.668508 8.327236 9.556932 2.260255 5.608425 5.901453 0.000000 12.586823 5.716125 5.601712 4.350537 2.505439 7.479225 3.099719 2.178721 2.956256 3.258054 4.491904 4.292024 4.922155 1.103591 8.520769 9.826841 8.490134 6.124165 10.928669 9.775176 10.940830 3.462752 5.046252 5.999119 1.796637 0.000000 12.601441 5.720974 5.598099 4.338038 2.499925 7.486272 3.090563 2.178644 2.951640 3.261740 4.494588 4.288582 4.921942 1.103459 8.527331 9.837937 8.491066 6.126537 10.939042 9.776504 10.946829 3.468362 5.040871 5.998834 1.796716 1.756227 0.000000 5.168002 2.240621 3.214858 8.405771 8.726244 1.022605 7.880244 6.021693 6.416981 4.686195 3.648140 5.701632 4.313160 7.174346 2.101589 2.560587 3.394870 2.035598 3.959549 4.540689 4.794178 4.686526 6.421678 4.001506 6.943545 7.862287 7.872652 0.000000 2.895813 4.568546 4.931767 10.714043 11.057195 2.646227 10.216773 8.318322 8.754536 6.948296 5.981241 8.004953 6.608228 9.391414 2.195882 1.095307 3.460488 4.024162 2.171600 3.914609 3.449507 6.794666 8.661017 6.163150 9.043855 10.079217 10.093708 2.337601 0.000000 5.725732 4.188025 2.242131 9.905821 9.323857 2.752426 8.955496 6.478211 7.546807 5.140408 5.117776 7.530598 6.435268 6.910273 2.180297 3.449811 1.091128 2.756043 3.902761 2.182662 3.456314 4.342353 8.541942 6.722833 6.145202 7.611589 7.607422 3.762065 4.363280 0.000000 4.963007 6.532399 4.747387 12.409691 11.792918 4.658460 11.457711 8.966899 10.052073 7.643284 7.581158 10.002500 8.852201 9.301401 3.429563 3.914322 2.166480 5.123650 3.408768 1.094916 2.168662 6.812472 10.991552 9.024650 8.451149 9.971908 9.969461 5.510222 5.009518 2.505275 0.000000 2.931269 7.561442 6.411556 13.806731 13.530109 5.358562 13.008069 10.652119 11.542135 9.250318 8.841903 11.213474 9.914314 11.238156 3.937202 3.451450 3.460768 6.332248 2.180321 2.191879 1.092941 8.603585 12.089000 9.814746 10.507181 11.924294 11.930129 5.865496 4.345505 4.364712 2.516243 0.000000 1.0600743 0.0791327 0.0736714 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= 217 217 217 217 217 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 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= 59813 LenC2= 9069 LenP2D= 28854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.43D-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= 216 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1408.67735169900 -1408.58992401872 0.087427680277 -1409.04910014735 -0.459176128626 -1409.02682689635 0.022273250998 -1409.15848941227 -0.131662515926 -1409.19655780318 -0.038068390906 -1409.19698655887 -0.000428755696 -1409.19861317911 -0.001626620236 -1409.19885333003 -0.000240150918 -1409.19887163783 -0.000018307799 -1409.19894905466 -0.000077416832 -1409.19894908918 -0.000000034523 -1409.19894941278 -0.000000323593 -1409.19894947754 -0.000000064762 -1409.19894952796 -0.000000050427 -1409.19894953571 -0.000000007741 -1409.19894953604 -0.000000000336 -1409.19894953611 -0.000000000070 -1409.19894953607 0.000000000039 -1409.19894954 19 1.404863466665e+03 -6.519604297766e+03 2.100679006417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.84632507e+00 -1.17503163e-02 -1.68573445e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 8 8 8 8 7 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 0.035839641 -0.016324962 -0.023162515 0.009098741 -0.005270099 -0.007266343 -0.002767689 0.042835468 0.053046989 -0.046271805 -0.055204278 -0.064211422 -0.044419804 0.052191516 0.068144890 0.006467602 0.007854006 0.009119614 0.067312488 -0.001343729 -0.007312140 -0.005113420 -0.001724005 -0.001661118 0.018376739 -0.003568255 -0.005967581 -0.000804740 0.009910226 0.012332573 0.001874424 -0.010621859 -0.013326604 -0.018094646 -0.006251510 -0.006214335 0.002641509 0.002334899 0.002622182 -0.010670716 0.013391666 0.017517568 -0.015995560 -0.008952836 -0.009681663 -0.004050708 0.001713391 0.002459889 -0.010641023 0.007250859 0.009857164 0.017658314 -0.044728531 -0.056601705 -0.017629198 0.007663126 0.010932734 0.001966428 0.004968399 0.005986777 0.006834734 0.004530952 0.005019737 -0.004251264 -0.002952592 -0.003284844 0.001430374 0.002683394 0.003192353 0.001848277 -0.000907327 -0.001259531 0.006484504 -0.000427402 -0.001113884 0.001084939 -0.000819230 0.001001035 0.000934179 0.001196417 -0.000744518 -0.003390909 0.003905566 0.005082932 -0.001040338 -0.002598155 -0.003127205 0.001935776 -0.001948720 -0.002596903 0.000360115 0.001036141 0.001258829 0.002993037 0.000177461 -0.000042955 0.068144890 0.020260949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1409.22488350930 -1409.22492318383 -0.000039674528 -1409.22492302399 0.000000159840 -1409.22492333861 -0.000000314625 -1409.22492336746 -0.000000028852 -1409.22492349020 -0.000000122739 -1409.22492349350 -0.000000003295 -1409.22492349354 -0.000000000046 -1409.22492349359 -0.000000000050 -1409.22492349 9 1.403590928942e+03 -6.464527729359e+03 2.073940780176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.716774 -18.849963 -18.796960 -18.795511 -18.791119 -14.209491 -14.082186 -10.091711 -10.010167 -9.990704 -9.986850 -9.978556 -9.962046 -9.943430 -9.942690 -9.940251 -9.935887 -9.933949 -9.933889 -9.928376 -9.904587 -9.195792 -7.021619 -7.007787 -7.007440 -1.106191 -1.053171 -0.980920 -0.949290 -0.910352 -0.827825 -0.823125 -0.778056 -0.751540 -0.732193 -0.717008 -0.690773 -0.668195 -0.650412 -0.612899 -0.592253 -0.581476 -0.561170 -0.540831 -0.526434 -0.502368 -0.490379 -0.474653 -0.467283 -0.463253 -0.453020 -0.442171 -0.433737 -0.426143 -0.419528 -0.417301 -0.402543 -0.402361 -0.393764 -0.391416 -0.380518 -0.367488 -0.362535 -0.356475 -0.344501 -0.342843 -0.336428 -0.328514 -0.315480 -0.290876 -0.282801 -0.266145 -0.265315 -0.255692 -0.253696 -0.248229 -0.242618 -0.233306 -0.225064 -0.135603 -0.079566 -0.068386 -0.065757 -0.048556 -0.030785 -0.023042 0.026850 0.034363 0.056746 0.072609 0.076004 0.090320 0.092597 0.096704 0.117559 0.119347 0.129762 0.130665 0.137988 0.142935 0.148865 0.150716 0.168890 0.171125 0.180874 0.183335 0.184776 0.198287 0.208082 0.216590 0.232371 0.237136 0.238481 0.243980 0.252885 0.257520 0.258241 0.270071 0.270644 0.282162 0.287155 0.296577 0.307208 0.315901 0.318932 0.330388 0.333892 0.335939 0.337067 0.347340 0.350217 0.351167 0.352304 0.358596 0.370359 0.378414 0.380185 0.381737 0.386220 0.389790 0.397958 0.398469 0.407209 0.414292 0.444983 0.449850 0.452338 0.469779 0.472237 0.482910 0.492583 0.493996 0.509298 0.540202 0.549699 0.556328 0.556924 0.568452 0.586008 0.588024 0.593474 0.599441 0.612461 0.625855 0.646033 0.657230 0.666652 0.673212 0.677720 0.682561 0.705955 0.707160 0.742579 0.744610 0.757348 0.773763 0.782998 0.789186 0.808025 0.844892 0.866765 0.871371 0.881471 0.892062 0.903701 0.910008 0.915212 0.938705 0.943665 0.959517 0.983005 1.000318 1.005307 1.035635 1.067365 1.081378 1.087594 1.110185 1.133307 1.157564 1.161757 1.200753 1.224839 1.259834 1.277745 1.310483 1.359035 1.381002 1.403052 1.426843 1.494244 1.575364 1.686719 1.707856 1.749852 5.861529 5.894120 5.895948 8.795885 22.232974 22.270334 22.356499 22.500844 22.508689 22.533345 22.550188 22.614066 22.622165 22.627980 22.650949 22.687480 22.744027 22.754746 31.347459 31.460935 41.455889 41.487251 41.503929 41.558400 217.698034 137.016880 29.115204 29.116643 29.116798 29.116880 22.047001 22.044268 15.959115 15.956962 15.957218 15.956578 15.954182 15.955842 15.953967 15.953787 15.953908 15.955712 15.952992 15.955019 15.954490 15.955426 21.398084 20.478984 20.497594 20.497617 2.490718 2.446433 2.760152 2.815912 2.050880 1.742484 1.789406 2.256120 1.891087 1.618458 1.732379 2.021742 1.914632 1.576582 1.870879 1.532462 1.597558 1.898070 1.703630 1.575192 1.568496 2.177097 1.456316 1.669876 1.668252 1.487782 1.850034 2.214809 1.853721 1.496619 1.473225 1.525794 1.615131 1.168954 1.621904 1.116675 1.837006 1.281201 1.472067 1.484956 1.603560 1.644976 1.535554 1.814746 1.675651 2.397863 2.476171 2.434480 1.256980 2.376056 1.573083 1.644240 2.593611 1.622651 2.473177 1.902693 1.438418 1.489317 1.856422 2.665862 2.205195 2.610408 1.520041 2.767590 1.879795 1.804137 1.580414 2.207687 1.561184 1.453604 1.309429 1.343024 1.414835 1.606828 1.583273 1.894355 1.693103 0.920723 2.293012 1.654320 2.088289 1.580284 1.717508 1.737417 1.216183 1.981026 1.354748 1.545201 1.886244 1.494599 1.305673 1.525934 1.335736 1.169190 1.362625 1.819829 1.744548 1.370711 1.418898 2.002477 1.968808 1.644049 2.078323 1.449105 2.163923 1.397385 1.637011 2.049793 2.174768 2.025214 1.535305 1.569189 1.978063 2.280521 1.936325 1.527448 2.258062 2.285627 2.278016 1.531387 2.271359 1.491638 2.253376 1.626200 2.567323 2.425328 2.565394 2.358258 2.535173 2.116562 2.078315 2.680704 2.431206 2.957288 2.431269 2.953393 2.188903 2.422710 2.153228 2.528973 2.829671 2.807793 3.008332 2.812828 2.753273 2.345783 2.672030 2.264821 2.319928 2.850099 2.425418 2.689751 2.713431 2.976415 2.373862 2.729084 2.894680 2.743332 2.763825 2.677642 2.732860 2.595972 2.908665 2.943442 2.866336 2.855888 2.911445 3.000536 2.930826 2.955772 2.960742 2.539180 3.353120 3.030555 2.804501 2.740505 2.783735 2.943622 2.874161 2.784425 3.005834 3.440176 3.676325 3.133809 3.298647 3.267726 4.829467 5.006468 5.311807 5.349731 16.518687 16.523417 16.571785 34.861639 57.409450 57.408379 57.394739 57.405591 57.410684 57.407426 57.404751 57.394068 57.400057 57.393776 57.397125 57.396304 57.382548 57.384574 80.066665 80.072371 105.851194 105.846866 105.843017 105.838582 561.923046 1.403590928942D+03 PT2531.600S 2018-04-16T20:49:15.000+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 32 Cl O O O O N 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 -0.011382 -0.318199 -0.218585 -0.196383 -0.186604 -0.483656 0.037862 0.447099 0.152454 -0.496177 0.383008 -0.338900 -0.417174 -0.801252 0.530264 -0.450395 -0.354976 0.248574 -0.091473 -0.195533 -0.244971 0.314804 0.286783 0.269690 0.226725 0.254128 0.254099 0.342728 0.258768 0.299888 0.238536 0.260247 0.00000 -14.20949 -14.08219 -10.09171 -10.01017 -9.99070 -9.98685 -9.97856 -9.96205 -9.94343 -9.94269 -9.94025 -9.93589 -9.93395 -9.93389 -9.92838 -9.90459 -9.19579 -7.02162 -7.00779 -7.00744 -1.10619 -1.05317 -0.98092 -0.94929 -0.91035 -0.82782 -0.82313 -0.77806 -0.75154 -0.73219 -0.71701 -0.69077 -0.66820 -0.65041 -0.61290 -0.59225 -0.58148 -0.56117 -0.54083 -0.52643 -0.50237 -0.49038 -0.47465 -0.46728 -0.46325 -0.45302 -0.44217 -0.43374 -0.42614 -0.41953 -0.41730 -0.40254 -0.40236 -0.39376 -0.39142 -0.38052 -0.36749 -0.36253 -0.35647 -0.34450 -0.34284 -0.33643 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71677 -18.84996 -18.79696 -18.79551 -18.79112 -14.20949 -14.08219 -10.09171 -10.01017 -9.99070 -9.98685 -9.97856 -9.96205 -9.94343 -9.94269 -9.94025 -9.93589 -9.93395 -9.93389 -9.92838 -9.90459 -9.19579 -7.02162 -7.00779 -7.00744 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0.90428 0.88465 0.20861 0.20635 0.18471 1.17440 0.81412 0.76761 0.29383 0.81592 0.85902 0.89482 -0.10081 0.03767 -0.06868 1.17430 0.81408 0.74463 0.55129 0.89594 0.85933 0.88699 0.05706 0.23241 0.21802 1.17433 0.81412 0.75082 0.55233 0.94981 0.82360 0.85849 0.08548 0.18369 0.16172 1.17450 0.81429 0.79873 0.15472 0.82790 0.81271 0.82755 0.12141 0.11843 0.10003 1.17451 0.81398 0.75287 0.62758 0.83738 0.84692 0.84723 -0.05414 0.13548 0.06512 1.17442 0.81411 0.75757 0.53211 0.91076 0.82211 0.86845 -0.06412 0.20193 0.17098 1.17437 0.81413 0.75282 0.52782 0.94955 0.82282 0.84790 0.16432 0.13190 0.06403 0.50531 0.18319 0.50549 0.20188 0.51038 0.22339 0.51280 0.26522 0.50358 0.24118 0.50363 0.24131 0.48757 0.16865 0.51066 0.23388 0.50654 0.19223 0.51397 0.24874 0.51061 0.22781 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 O O O O N 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 -0.054531 -0.336453 -0.246847 -0.217182 -0.206324 -0.458940 0.022145 0.417516 0.201117 -0.476451 0.389059 -0.341232 -0.408863 -0.773491 0.512109 -0.434050 -0.354405 0.249728 -0.046927 -0.188324 -0.249649 0.311506 0.292627 0.266235 0.221976 0.255240 0.255060 0.343781 0.255462 0.301233 0.237299 0.261575 0.00000 1.91887417e+00 4.35141671e-02 -1.13407333e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8773 0.1106 -0.2883 4.8871 -174.9125 -125.4420 -122.7539 -0.9029 3.4062 6.6426 -33.8764 15.5941 18.2822 -0.9029 3.4062 6.6426 174.3630 40.8268 25.1819 -45.3707 94.8684 75.3085 -47.4191 11.3964 8.4257 19.4357 -18575.1646 -644.0608 -885.5525 -208.5498 685.1923 -253.2035 -266.8661 352.2250 -251.2327 -2698.7636 -2728.2460 -224.7252 -30.6975 133.8014 -60.6981 0 -1409.2249235 9.449E-9 4.684E-5 -25.1862497,11.5938547,13.592395,-0.6713212,2.5324169,4.9386032 C01 [X(C14H11Cl1N2O4)] 1.9188742 0.0435142 -0.1134073 @ -0.000017697 0.000013064 0.000007396 -0.000034828 -0.000004308 0.000034426 -0.000054045 -0.000072940 0.000132250 -0.000012755 -0.000056218 -0.000039824 -0.000035387 0.000024792 0.000041347 0.000056359 -0.000067479 0.000032501 -0.000052185 0.000019859 -0.000022345 -0.000017694 0.000007933 0.000009846 0.000117372 -0.000015274 -0.000001580 0.000037331 0.000008496 -0.000052699 0.000029300 -0.000066433 0.000013451 -0.000020750 0.000026313 0.000007491 -0.000025273 -0.000001599 0.000010612 0.000001998 -0.000001859 0.000020393 0.000001350 -0.000029606 0.000001384 -0.000020779 0.000043179 0.000049223 0.000000352 0.000011332 0.000026483 -0.000056879 0.000205105 -0.000249477 0.000073925 -0.000037380 -0.000068093 0.000038837 -0.000010955 -0.000015772 -0.000059174 0.000021510 0.000033167 0.000000676 -0.000004392 0.000023202 -0.000001554 -0.000001509 -0.000009161 0.000003209 0.000004377 -0.000003260 0.000003492 -0.000007796 0.000015553 0.000011516 -0.000001198 0.000009288 0.000000217 0.000002250 -0.000000376 -0.000003136 0.000002768 0.000003409 0.000001159 -0.000000217 -0.000011188 0.000022641 -0.000005241 -0.000002786 0.000004011 -0.000005748 0.000003278 0.000008388 -0.000000827 0.000001861 295.6137999999998 AuxInfo=1/0/N:14,20,21,17,13,12,10,16,8,19,15,11,9,18,1,6,7,3,4,5,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32ClOO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;;s7s8;s8;s2s10;s9;s11s12;s8;s6;s15;s15;s2s3s6;s1s16;s17;s19s20;s10;s12;s13;s14;s14;s14;s6;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000295062 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H11ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.6137999999998 0 1 AuxInfo=1/0/N:14,20,21,17,13,12,10,16,8,19,15,11,9,18,1,6,7,3,4,5,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32ClOO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;;s7s8;s8;s2s10;s9;s11s12;s8;s6;s15;s15;s2s3s6;s1s16;s17;s19s20;s10;s12;s13;s14;s14;s14;s6;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11287.inp" -scrdir="/scratch/" chk=000295062-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295062 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 16 16 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 2 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 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| 0.000233 0.000051 0.059373 0.021705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.797930e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1577.7711322453 240 560 240 79 79 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 0 295.6137999999998 AuxInfo=1/0/N:14,20,21,17,13,12,10,16,8,19,15,11,9,18,1,6,7,3,4,5,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32ClOO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;;s7s8;s8;s2s10;s9;s11s12;s8;s6;s15;s15;s2s3s6;s1s16;s17;s19s20;s10;s12;s13;s14;s14;s14;s6;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.335496 0.000000 7.126927 2.390998 0.000000 13.573753 6.308352 7.666114 0.000000 13.784114 6.488848 7.133795 2.273100 0.000000 5.194397 2.237651 2.368551 8.544456 8.594613 0.000000 13.016476 5.681355 6.717524 1.294679 1.293164 7.875600 0.000000 10.971354 3.795729 4.265925 3.696558 2.878954 5.778364 2.550415 0.000000 11.540815 4.205639 5.304698 2.381164 2.395213 6.393776 1.481991 1.428029 0.000000 9.563288 2.515110 2.903203 4.809098 4.292100 4.375598 3.815269 1.420006 2.429087 0.000000 8.746389 1.414995 2.975794 4.967067 5.078251 3.605687 4.275180 2.464106 2.795709 1.412439 0.000000 10.868631 3.658737 5.346656 2.709375 3.638968 5.892526 2.457460 2.486813 1.418465 2.821365 2.422536 0.000000 9.476823 2.362877 4.360909 4.107456 4.830260 4.563608 3.758478 2.874884 2.442648 2.463677 1.415603 1.398455 0.000000 11.896127 5.026726 4.865092 4.391502 2.738897 6.769380 3.099989 1.516090 2.616077 2.511658 3.826143 3.909144 4.389149 0.000000 4.104558 3.632996 3.025914 9.918279 9.835467 1.423151 9.193304 6.974868 7.713486 5.555039 4.955365 7.291220 5.978582 7.810427 0.000000 2.779681 4.607114 4.419427 10.898792 11.015735 2.421197 10.280788 8.193455 8.800508 6.783963 6.005654 8.212077 6.840071 9.126660 1.420629 0.000000 4.634622 4.409093 2.951740 10.467839 10.079445 2.498860 9.603615 7.204660 8.154548 5.814368 5.547523 7.964585 6.756284 7.785349 1.419434 2.462143 0.000000 6.520925 1.432083 1.249285 7.476625 7.323612 1.379603 6.695770 4.469858 5.220633 3.052419 2.521473 4.930112 3.729876 5.398243 2.512869 3.742077 3.037225 0.000000 1.823032 5.937160 5.399533 12.244484 12.257439 3.708095 11.579690 9.403154 10.097717 7.983879 7.313527 9.572509 8.212260 10.230251 2.431549 1.403996 2.811636 4.935121 0.000000 4.100513 5.795580 4.314176 11.877233 11.446999 3.766314 11.001885 8.579649 9.558354 7.202000 6.957202 9.372586 8.151446 9.084795 2.439279 2.819406 1.410721 4.443053 2.415184 0.000000 2.794699 6.469546 5.394671 12.723428 12.487662 4.265932 11.939744 9.608719 10.469957 8.200121 7.757067 10.123049 8.821520 10.247205 2.844286 2.464323 2.467284 5.253473 1.407824 1.413694 0.000000 9.222769 2.786024 2.197098 5.795083 4.983050 4.150468 4.712581 2.172524 3.422747 1.090198 2.171175 3.911430 3.445923 2.684279 5.129224 6.462149 5.142993 2.771166 7.546252 6.482715 7.591421 0.000000 11.551656 4.537963 6.388662 2.306212 3.901426 6.734699 2.611399 3.459677 2.163907 3.913192 3.426087 1.092362 2.176052 4.777537 8.152398 8.972632 8.917511 5.882387 10.357266 10.317829 10.996105 5.003361 0.000000 9.058865 2.537159 4.841928 4.756035 5.790185 4.488172 4.636402 3.967560 3.443874 3.446703 2.174346 2.179375 1.092920 5.481155 5.903683 6.560266 6.873020 3.967434 7.960888 8.222979 8.727355 4.337250 2.537497 0.000000 11.394014 4.949260 4.271316 5.457403 3.830562 6.397851 4.174157 2.157692 3.498084 2.559777 3.971831 4.642840 4.839614 1.102428 7.289858 8.660725 7.091281 5.021478 9.668508 8.327235 9.556932 2.260254 5.608424 5.901453 0.000000 12.586823 5.716125 5.601713 4.350537 2.505439 7.479226 3.099719 2.178720 2.956257 3.258054 4.491904 4.292024 4.922155 1.103592 8.520770 9.826841 8.490134 6.124165 10.928669 9.775176 10.940831 3.462752 5.046252 5.999119 1.796638 0.000000 12.601440 5.720973 5.598099 4.338038 2.499925 7.486271 3.090563 2.178643 2.951640 3.261740 4.494587 4.288581 4.921941 1.103459 8.527331 9.837936 8.491065 6.126537 10.939041 9.776503 10.946829 3.468361 5.040870 5.998834 1.796717 1.756227 0.000000 5.168002 2.240621 3.214857 8.405770 8.726243 1.022605 7.880244 6.021693 6.416981 4.686195 3.648140 5.701632 4.313160 7.174345 2.101589 2.560586 3.394869 2.035598 3.959549 4.540689 4.794178 4.686526 6.421678 4.001506 6.943544 7.862287 7.872651 0.000000 2.895813 4.568546 4.931767 10.714043 11.057196 2.646228 10.216774 8.318323 8.754537 6.948297 5.981242 8.004953 6.608228 9.391414 2.195883 1.095307 3.460488 4.024162 2.171600 3.914609 3.449507 6.794666 8.661018 6.163150 9.043855 10.079218 10.093708 2.337602 0.000000 5.725731 4.188025 2.242131 9.905821 9.323858 2.752426 8.955497 6.478211 7.546808 5.140408 5.117777 7.530598 6.435268 6.910273 2.180296 3.449811 1.091127 2.756042 3.902760 2.182662 3.456314 4.342354 8.541943 6.722833 6.145202 7.611589 7.607422 3.762064 4.363280 0.000000 4.963007 6.532400 4.747388 12.409691 11.792919 4.658460 11.457712 8.966900 10.052074 7.643285 7.581159 10.002501 8.852202 9.301402 3.429564 3.914322 2.166481 5.123650 3.408768 1.094917 2.168662 6.812473 10.991553 9.024651 8.451150 9.971909 9.969462 5.510222 5.009518 2.505275 0.000000 2.931269 7.561442 6.411555 13.806730 13.530108 5.358561 13.008069 10.652119 11.542135 9.250318 8.841903 11.213473 9.914313 11.238156 3.937201 3.451450 3.460768 6.332248 2.180320 2.191879 1.092941 8.603585 12.089000 9.814746 10.507181 11.924294 11.930128 5.865496 4.345505 4.364711 2.516243 0.000000 C14H11ClN2O4 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 0 295.6137999999998 AuxInfo=1/0/N:14,20,21,17,13,12,10,16,8,19,15,11,9,18,1,6,7,3,4,5,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32ClOO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;;s7s8;s8;s2s10;s9;s11s12;s8;s6;s15;s15;s2s3s6;s1s16;s17;s19s20;s10;s12;s13;s14;s14;s14;s6;s16;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0600744 0.0791327 0.0736714 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= 59813 LenC2= 9069 LenP2D= 28854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.43D-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= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1408.68921447668 -1408.84850786981 -0.159293393129 -1409.00864664585 -0.160138776036 -1407.48787092908 1.520775716766 -1409.07532618824 -1.587455259162 -1409.21122667744 -0.135900489195 -1409.21759984042 -0.006373162983 -1409.22314196233 -0.005542121907 -1409.22459345517 -0.001451492843 -1409.22470965350 -0.000116198329 -1409.22471210228 -0.000002448780 -1409.22491029693 -0.000198194652 -1409.22491009267 0.000000204259 -1409.22491022241 -0.000000129739 -1409.22491005042 0.000000171994 -1409.22491059673 -0.000000546313 -1409.22491060957 -0.000000012845 -1409.22491061012 -0.000000000547 -1409.22491061013 -0.000000000004 -1409.22491061014 -0.000000000016 -1409.22491061 20 1.403591123349e+03 -6.464528394011e+03 2.073941227807e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390986. IVT= 194686 IEndB= 194686 NGot= 939524096 MDV= 521131751 LenX= 521131751 LenY= 521073710 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= 28920 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= 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206087. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.28D-14 1.01D-09 XBig12= 9.34D+02 1.51D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.28D-14 1.01D-09 XBig12= 7.27D+02 9.91D+00. 96 vectors produced by pass 2 Test12= 1.28D-14 1.01D-09 XBig12= 2.03D+00 1.58D-01. 96 vectors produced by pass 3 Test12= 1.28D-14 1.01D-09 XBig12= 1.96D-03 4.72D-03. 88 vectors produced by pass 4 Test12= 1.28D-14 1.01D-09 XBig12= 3.62D-07 5.85D-05. 23 vectors produced by pass 5 Test12= 1.28D-14 1.01D-09 XBig12= 3.02D-11 8.70D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.01D-09 XBig12= 4.99D-15 8.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 497 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.152 4.020 201.857 -0.124 0.141 75.499 621.588 23.586 495.318 -0.321 1.328 112.227 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2172S 2018-04-16T20:58:28.000+02:00 -100.71676 -18.84996 -18.79697 -18.79552 -18.79110 -14.20949 -14.08219 -10.09170 -10.01017 -9.99070 -9.98684 -9.97856 -9.96205 -9.94343 -9.94269 -9.94025 -9.93588 -9.93394 -9.93388 -9.92836 -9.90459 -9.19578 -7.02161 -7.00778 -7.00743 -1.10619 -1.05317 -0.98091 -0.94929 -0.91035 -0.82782 -0.82312 -0.77805 -0.75154 -0.73219 -0.71701 -0.69077 -0.66819 -0.65041 -0.61290 -0.59225 -0.58147 -0.56117 -0.54083 -0.52643 -0.50236 -0.49038 -0.47465 -0.46729 -0.46325 -0.45301 -0.44216 -0.43374 -0.42614 -0.41953 -0.41730 -0.40254 -0.40236 -0.39376 -0.39141 -0.38052 -0.36749 -0.36253 -0.35647 -0.34450 -0.34284 -0.33643 -0.32851 -0.31548 -0.29087 -0.28280 -0.26613 -0.26532 -0.25569 -0.25370 -0.24823 -0.24261 -0.23331 -0.22506 -0.13560 -0.07956 -0.06839 -0.06575 -0.04855 -0.03078 -0.02304 0.02686 0.03436 0.05674 0.07261 0.07601 0.09033 0.09259 0.09670 0.11756 0.11935 0.12977 0.13067 0.13800 0.14293 0.14886 0.15072 0.16890 0.17113 0.18087 0.18333 0.18478 0.19831 0.20808 0.21660 0.23241 0.23713 0.23851 0.24397 0.25289 0.25751 0.25824 0.27006 0.27068 0.28217 0.28715 0.29661 0.30721 0.31593 0.31896 0.33038 0.33388 0.33594 0.33707 0.34734 0.35020 0.35118 0.35231 0.35860 0.37035 0.37841 0.38018 0.38173 0.38623 0.38986 0.39798 0.39846 0.40719 0.41429 0.44497 0.44985 0.45236 0.46977 0.47226 0.48291 0.49258 0.49400 0.50930 0.54020 0.54971 0.55633 0.55693 0.56845 0.58601 0.58804 0.59348 0.59946 0.61246 0.62585 0.64605 0.65723 0.66665 0.67322 0.67772 0.68258 0.70597 0.70715 0.74257 0.74460 0.75736 0.77375 0.78298 0.78917 0.80802 0.84493 0.86677 0.87137 0.88147 0.89207 0.90371 0.91000 0.91518 0.93869 0.94367 0.95948 0.98300 1.00030 1.00533 1.03566 1.06736 1.08139 1.08759 1.11022 1.13334 1.15756 1.16176 1.20076 1.22483 1.25985 1.27774 1.31050 1.35904 1.38100 1.40304 1.42684 1.49425 1.57538 1.68675 1.70786 1.74984 5.86150 5.89412 5.89595 8.79590 22.23298 22.27034 22.35651 22.50085 22.50869 22.53335 22.55019 22.61407 22.62217 22.62798 22.65095 22.68748 22.74403 22.75475 31.34746 31.46093 41.45588 41.48726 41.50395 41.55839 217.69804 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 O O O O N 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 -0.054487 -0.336532 -0.246988 -0.217172 -0.206302 -0.458903 0.022124 0.417533 0.201127 -0.476669 0.389191 -0.341240 -0.408836 -0.773561 0.512207 -0.434037 -0.354374 0.249931 -0.046947 -0.188386 -0.249677 0.311476 0.292628 0.266247 0.221982 0.255264 0.255099 0.343779 0.255465 0.301166 0.237314 0.261579 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 21 Cl O O O O N N C C C C C C C C C C C C C C -0.054487 -0.336532 -0.246988 -0.217172 -0.206302 -0.115124 0.022124 0.417533 0.201127 -0.165193 0.389191 -0.048612 -0.142588 -0.041217 0.512207 -0.178572 -0.053209 0.249931 -0.046947 0.048928 0.011902 0.00000 -1.92238506e+00 -2.25124020e-02 4.47428777e-04 3.74152386e+02 4.01977497e+00 2.01856666e+02 -1.24023783e-01 1.40934401e-01 7.54989097e+01 -4.0471 -3.2959 -2.3020 -0.0024 0.0009 0.0011 11.1952 18.7203 22.4746 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 10.8568 18.6610 22.4188 46.2148 56.5727 71.0441 122.4463 126.6258 178.6570 183.1685 199.5850 229.0641 234.9642 253.7676 266.6931 308.0118 308.4555 361.2074 387.0929 394.2238 412.8977 438.1715 443.0170 502.9604 553.3005 558.4442 562.9284 565.0507 643.9922 648.8072 665.3099 676.7736 683.6544 691.0437 696.7003 728.0142 759.7354 773.3154 791.4907 841.8036 863.9877 865.1801 908.2945 909.4000 911.6580 978.6389 979.8840 985.3907 988.4317 1023.6088 1042.9458 1059.3102 1075.0085 1098.9073 1132.1843 1145.0638 1158.6067 1182.8099 1204.3788 1227.3851 1250.5343 1280.2956 1309.5875 1350.4350 1376.3244 1382.4666 1405.0872 1412.4863 1419.3121 1455.1730 1465.8228 1473.4818 1476.3577 1513.0496 1583.3501 1589.9009 1606.3353 1612.9882 1691.4519 2998.6229 3082.6994 3102.3408 3148.4202 3150.8296 3172.3857 3181.1202 3192.6741 3198.5492 3203.9124 3542.6822 6.3808 9.8289 6.2765 9.0641 10.4639 6.3018 6.8974 9.4684 8.5022 5.3423 2.9360 9.5792 1.1189 4.2864 7.6676 7.0013 5.8222 5.9223 5.7618 8.9667 7.8161 3.0435 3.0975 5.5322 5.7403 4.0532 4.1686 7.1296 7.5175 1.9282 4.3412 8.0279 2.3041 7.3439 2.5542 5.2528 8.1387 9.4833 1.3213 1.4294 5.6137 1.5940 6.3315 1.3693 1.3632 3.1925 5.9995 1.3245 1.3189 1.7803 1.5428 4.5665 2.0877 1.5672 2.7311 1.9757 1.6210 1.0884 8.8872 3.5486 1.7509 1.5749 1.5121 5.9965 5.8203 3.2554 1.8974 2.9567 2.5040 1.0457 2.0522 1.6990 1.9444 2.1781 7.6830 5.3029 6.3091 6.5231 9.7576 1.0365 1.0959 1.1017 1.0926 1.0891 1.0894 1.0954 1.0966 1.0956 1.0925 1.0763 0.0004 0.0020 0.0019 0.0114 0.0197 0.0187 0.0609 0.0894 0.1599 0.1056 0.0689 0.2961 0.0364 0.1626 0.3213 0.3913 0.3264 0.4553 0.5087 0.8210 0.7851 0.3443 0.3582 0.8245 1.0354 0.7448 0.7783 1.3412 1.8369 0.4782 1.1322 2.1664 0.6345 2.0663 0.7304 1.6403 2.7678 3.3413 0.4877 0.5968 2.4690 0.7030 3.0776 0.6672 0.6675 1.8015 3.3940 0.7577 0.7592 1.0990 0.9887 3.0191 1.4215 1.1151 2.0626 1.5263 1.2820 0.8971 7.5952 3.1497 1.6133 1.5210 1.5279 6.4431 6.4959 3.6658 2.2071 3.4755 2.9720 1.3046 2.5979 2.1734 2.4970 2.9379 11.3484 7.8978 9.5916 9.9992 16.4480 5.4909 6.1357 6.2474 6.3809 6.3702 6.4595 6.5313 6.5855 6.6041 6.6075 7.9589 0.0318 0.4885 0.5526 0.6705 6.9136 0.4270 2.6217 2.8539 2.2253 1.0111 0.9318 2.1692 0.2181 3.3042 8.4139 0.2993 0.5753 2.8768 0.0067 9.0946 4.2331 7.0215 4.4174 1.0074 1.2237 3.1551 0.4693 7.9777 4.3795 14.2484 7.2415 36.2430 38.2748 13.5335 80.8469 0.4863 45.4522 5.5843 54.8159 36.6579 116.5637 51.9667 29.8227 11.4931 18.7819 254.9296 4.6369 0.4960 3.0763 63.2092 12.2813 57.6678 39.4152 134.4884 945.4296 246.2618 17.6139 0.3367 485.2278 52.6451 17.0972 91.6804 7.3771 95.2385 136.1151 48.4732 33.3826 110.5647 47.0516 13.3312 83.2098 239.9164 2.8059 434.7817 84.2641 152.0120 183.7352 66.1795 249.1583 8.1988 6.2759 21.1320 5.5659 6.4554 1.0157 2.0306 5.1784 4.9875 4.6696 37.5708 17 8 8 8 8 7 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 0.00 0.00 0.20 0.00 0.00 -0.06 0.00 0.00 -0.18 0.00 0.01 -0.13 0.00 0.00 0.20 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.12 0.00 0.00 0.01 0.00 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.13 0.00 0.00 -0.16 0.00 0.00 0.27 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 -0.18 0.00 0.00 -0.10 0.00 0.00 0.05 0.00 0.00 -0.19 0.00 0.00 -0.08 0.00 0.00 0.16 0.00 0.00 -0.21 0.00 0.00 -0.26 0.00 0.00 0.31 -0.04 -0.08 0.31 0.03 0.08 0.31 0.00 0.00 0.03 0.00 0.00 0.15 0.00 0.00 -0.27 0.00 0.00 -0.28 0.00 0.00 -0.08 0.00 0.00 0.09 0.00 0.00 -0.26 0.00 0.00 -0.09 0.00 -0.01 0.54 0.00 0.01 -0.19 0.00 0.00 -0.17 0.00 0.00 0.13 0.00 0.00 0.00 0.00 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