Gaussian 09 GINC-KIMIK2064 CBGUSER 000295578 EM64L-G09RevD.01 18-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 270.26329999999984 0 1 AuxInfo=1/0/N:18,17,14,12,16,11,15,7,13,9,8,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:29SS1OO1ONC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s6;s4s6;s1s8;s1s2s6;s7;s7;s5s11;s12;s3s9;s13s14;s3;s17;s11;s12;s14;s15;s16;s17;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17014.inp" -scrdir="/scratch/" chk=000295578.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295578 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 32 32 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 4 5 5 6 6 6 7 7 8 9 11 11 12 12 13 14 14 15 16 17 17 17 18 18 18 9 10 10 15 17 8 13 29 7 8 10 11 12 9 15 13 19 14 20 16 16 21 22 23 18 24 25 26 27 28 1.7448 1.7831 1.6135 1.3539 1.4785 1.2052 1.373 0.989 1.4567 1.4594 1.3931 1.3975 1.4055 1.4643 1.3486 1.4042 1.0887 1.3966 1.0889 1.4027 1.3979 1.0912 1.0909 1.0842 1.5119 1.1031 1.1031 1.0973 1.1007 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 15 13 7 7 8 6 6 11 4 4 6 1 1 8 1 1 2 7 7 13 7 7 14 5 5 11 12 12 16 3 3 9 13 13 14 3 3 3 18 18 24 17 17 17 26 26 27 1 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 17 29 8 10 10 11 12 12 6 9 9 8 15 15 2 6 6 13 19 19 14 20 20 11 16 16 16 21 21 9 22 22 14 23 23 18 24 25 24 25 25 26 27 28 27 28 28 93.5281 116.2524 112.1184 121.0131 122.0782 116.9024 118.6161 119.5489 121.8307 122.1069 128.8983 108.9942 111.6497 122.4677 125.8825 123.6689 108.9187 127.4088 117.2875 122.6018 120.106 118.9957 120.7075 120.2931 114.9445 122.5045 122.5507 121.1065 119.4317 119.4618 115.7153 119.415 124.8697 118.2259 121.1663 120.6078 102.7251 108.1107 108.0875 113.1654 113.1728 111.0118 111.4768 111.5342 111.5357 107.8815 107.878 106.2905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 17 17 15 15 15 29 29 8 8 10 10 7 7 10 10 7 7 8 8 6 6 12 12 6 6 11 11 4 4 6 6 1 1 8 8 7 7 19 19 7 7 20 20 5 5 11 11 12 12 21 21 3 3 3 24 24 24 25 25 25 1 1 1 1 3 3 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 9 9 10 10 15 15 17 17 17 13 13 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 8 15 2 6 9 22 18 24 25 11 16 11 12 11 12 4 9 4 9 1 2 1 2 13 19 13 19 14 20 14 20 1 15 1 15 3 22 3 22 5 16 5 16 16 21 16 21 14 23 14 23 13 23 13 23 26 27 28 26 27 28 26 27 28 -0.0679 -179.9863 178.9233 -0.4321 179.9314 -0.0759 -179.8312 -59.9522 60.2917 179.9655 0.1354 56.843 -122.4115 -122.215 58.5305 0.2243 179.9837 179.3292 -0.9114 179.9508 0.6261 0.8561 -178.4686 -179.6351 -0.4241 -0.3984 178.8126 179.9002 -0.794 0.6705 179.9763 -179.7354 0.1796 0.5264 -179.5585 -0.1146 179.8931 179.9789 -0.0133 -179.8597 -0.0297 0.9086 -179.2614 -0.5146 179.5713 -179.8234 0.2625 179.991 0.0513 0.1737 -179.7659 0.1052 -179.9548 -179.9808 -0.0408 -179.8686 -59.2067 59.4729 63.8196 -175.5184 -56.8389 -63.5809 57.081 175.7606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47995 LenC2= 7994 LenP2D= 25098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.74D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00611 0.00748 0.01099 0.01232 0.01376 0.01785 0.01874 0.02041 0.02048 0.02056 0.02065 0.02082 0.02083 0.02102 0.02120 0.02127 0.02151 0.02623 0.02766 0.03960 0.04617 0.05447 0.05634 0.05790 0.05831 0.11112 0.13458 0.14488 0.15884 0.15948 0.16000 0.16000 0.16004 0.16009 0.16031 0.16272 0.19340 0.21993 0.22360 0.22541 0.23325 0.23441 0.24370 0.24715 0.25003 0.25004 0.25059 0.25892 0.25937 0.26526 0.28045 0.29105 0.31749 0.33335 0.33339 0.33608 0.33765 0.34036 0.34376 0.34682 0.34782 0.34926 0.35058 0.35659 0.35688 0.36133 0.37573 0.41364 0.41745 0.44493 0.45072 0.45468 0.45939 0.46511 0.48285 0.49800 0.50930 0.54124 0.57502 0.94617 RFO step: Lambda=-1.06352258D-07. 1 2 3 0.00197721 0.00000228 0.00000000 0.00000155 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 3.43856 3.48162 3.17654 2.59556 2.82634 2.37939 2.65422 1.86925 2.74391 2.73180 2.64899 2.65850 2.67111 2.78094 2.58248 2.66886 2.06449 2.66407 2.06516 2.67449 2.66985 2.06886 2.07831 2.07411 2.87923 2.09200 2.09244 2.08796 2.08401 2.08408 1.58102 2.03149 1.93695 2.09017 2.13242 2.06059 2.07230 2.08777 2.12295 2.15561 2.21500 1.91257 1.95793 2.19449 2.13076 2.13034 1.91248 2.24028 2.07273 2.12338 2.08704 2.07224 2.09778 2.11314 2.03018 2.14555 2.10746 2.10838 2.08906 2.08575 2.11882 2.08058 2.08378 2.08260 2.10256 2.09803 1.86682 1.88884 1.89135 1.95258 1.95248 1.90930 1.91727 1.93310 1.93272 1.89359 1.89311 1.89306 0.00568 -3.13896 3.11466 -0.01396 3.12687 -0.01603 3.09934 -1.07729 0.99152 3.14155 0.00382 1.10617 -2.01652 -2.03259 1.12790 -0.00945 3.12840 3.12943 -0.01591 -3.12429 0.03132 0.02008 -3.10750 -3.12410 0.00903 -0.00180 3.13132 3.12757 -0.02225 0.00544 3.13881 3.14154 0.00286 0.00384 -3.13483 -0.00491 3.13799 3.13335 -0.00694 -3.14056 -0.00274 0.00932 -3.13605 -0.00460 3.13778 -3.13789 0.00449 3.14109 -0.00155 0.00353 -3.13911 0.00022 -3.14033 3.14102 0.00047 3.13710 -1.05456 1.04640 1.07163 -3.12003 -1.01907 -1.07763 1.01390 3.11486 -0.00001 -0.00002 0.00009 0.00007 -0.00003 -0.00008 -0.00001 0.00001 -0.00007 0.00008 -0.00004 0.00001 0.00001 -0.00005 -0.00002 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00006 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00005 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00009 -0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00004 -0.00013 0.00007 -0.00003 -0.00002 0.00008 0.00001 0.00003 0.00002 0.00003 0.00001 0.00002 0.00000 0.00000 0.00002 0.00003 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00011 0.00010 -0.00001 -0.00004 0.00005 0.00004 0.00002 -0.00006 0.00004 0.00001 -0.00006 0.00018 -0.00006 -0.00012 0.00000 -0.00002 0.00002 -0.00002 -0.00003 0.00005 0.00004 0.00002 -0.00005 -0.00003 0.00004 -0.00001 0.00006 0.00001 -0.00007 0.00006 -0.00004 -0.00001 0.00004 -0.00006 0.00005 -0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00010 -0.00006 0.00019 0.00014 -0.00063 -0.00071 -0.00143 -0.00145 -0.00150 -0.00001 -0.00004 0.00157 0.00157 0.00158 0.00158 0.00023 0.00007 0.00022 0.00006 -0.00015 -0.00021 -0.00014 -0.00020 0.00001 0.00006 0.00000 0.00006 -0.00002 0.00000 -0.00001 0.00001 -0.00012 -0.00016 0.00005 0.00001 -0.00012 -0.00003 -0.00007 0.00001 -0.00001 0.00001 -0.00006 -0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00026 -0.00022 -0.00023 -0.00021 -0.00017 -0.00018 -0.00016 -0.00013 -0.00014 -0.00007 -0.00012 0.00017 0.00016 -0.00008 -0.00013 -0.00004 0.00001 -0.00018 0.00028 -0.00004 0.00003 0.00002 -0.00012 -0.00002 -0.00005 0.00000 -0.00006 0.00000 -0.00002 -0.00002 -0.00001 -0.00005 -0.00004 -0.00006 0.00001 0.00002 -0.00004 -0.00001 -0.00001 0.00003 -0.00021 -0.00005 -0.00003 0.00014 -0.00011 -0.00001 0.00009 -0.00009 -0.00010 0.00011 -0.00001 0.00002 -0.00015 0.00013 0.00002 0.00005 -0.00007 0.00005 -0.00002 -0.00003 0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00020 -0.00013 0.00033 -0.00004 0.00003 0.00000 -0.00009 -0.00002 0.00010 -0.00002 0.00001 0.00002 -0.00016 0.00008 0.00000 0.00003 0.00000 0.00005 0.00029 0.00012 -0.00034 -0.00024 -0.00100 -0.00110 -0.00125 -0.00133 -0.00127 -0.00007 -0.00003 0.00057 0.00076 0.00063 0.00082 0.00017 0.00013 0.00012 0.00007 0.00009 0.00019 0.00014 0.00024 0.00013 0.00024 -0.00006 0.00005 -0.00012 -0.00014 0.00007 0.00005 -0.00030 -0.00015 -0.00026 -0.00010 -0.00004 0.00006 -0.00021 -0.00012 0.00003 -0.00002 -0.00007 -0.00012 -0.00002 -0.00005 0.00000 -0.00002 0.00002 -0.00002 0.00007 0.00002 -0.00005 -0.00001 -0.00002 0.00002 -0.00035 -0.00036 -0.00024 -0.00026 -0.00027 -0.00016 -0.00028 -0.00029 -0.00017 -0.00006 -0.00003 0.00015 0.00018 -0.00006 -0.00010 -0.00005 0.00001 -0.00014 0.00015 0.00003 0.00000 0.00000 -0.00004 -0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00019 -0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00006 -0.00004 -0.00007 0.00013 -0.00006 0.00007 -0.00014 0.00007 0.00020 0.00000 -0.00020 0.00005 -0.00004 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00001 -0.00014 -0.00012 0.00026 0.00002 -0.00001 -0.00001 -0.00005 -0.00007 0.00015 -0.00003 0.00002 -0.00001 -0.00016 0.00009 -0.00004 0.00005 0.00000 0.00005 0.00018 0.00006 -0.00015 -0.00011 -0.00164 -0.00181 -0.00268 -0.00279 -0.00276 -0.00008 -0.00007 0.00214 0.00233 0.00221 0.00240 0.00040 0.00020 0.00034 0.00013 -0.00006 -0.00002 0.00000 0.00004 0.00014 0.00029 -0.00005 0.00010 -0.00013 -0.00014 0.00006 0.00006 -0.00042 -0.00030 -0.00021 -0.00009 -0.00015 0.00003 -0.00028 -0.00010 0.00001 0.00000 -0.00014 -0.00015 -0.00001 -0.00004 -0.00001 -0.00004 0.00003 0.00000 0.00005 0.00002 -0.00004 -0.00001 -0.00001 0.00002 -0.00061 -0.00058 -0.00048 -0.00047 -0.00045 -0.00034 -0.00044 -0.00042 -0.00031 3.43850 3.48159 3.17669 2.59574 2.82627 2.37929 2.65417 1.86925 2.74377 2.73195 2.64903 2.65850 2.67111 2.78090 2.58247 2.66883 2.06452 2.66404 2.06518 2.67449 2.66983 2.06885 2.07828 2.07410 2.87919 2.09201 2.09248 2.08793 2.08400 2.08408 1.58103 2.03129 1.93692 2.09015 2.13245 2.06059 2.07228 2.08783 2.12292 2.15554 2.21513 1.91251 1.95799 2.19435 2.13084 2.13054 1.91248 2.24008 2.07278 2.12334 2.08703 2.07225 2.09774 2.11316 2.03020 2.14557 2.10741 2.10838 2.08907 2.08574 2.11868 2.08046 2.08405 2.08262 2.10255 2.09802 1.86677 1.88877 1.89150 1.95255 1.95251 1.90929 1.91711 1.93319 1.93269 1.89364 1.89311 1.89312 0.00586 -3.13890 3.11451 -0.01407 3.12523 -0.01784 3.09666 -1.08007 0.98876 3.14147 0.00375 1.10832 -2.01419 -2.03038 1.13030 -0.00906 3.12860 3.12976 -0.01577 -3.12435 0.03130 0.02008 -3.10745 -3.12396 0.00932 -0.00186 3.13142 3.12743 -0.02239 0.00550 3.13887 3.14111 0.00256 0.00363 -3.13493 -0.00506 3.13801 3.13307 -0.00704 -3.14055 -0.00274 0.00918 -3.13620 -0.00462 3.13774 -3.13790 0.00445 3.14112 -0.00155 0.00358 -3.13910 0.00018 -3.14034 3.14101 0.00049 3.13649 -1.05514 1.04592 1.07116 -3.12047 -1.01941 -1.07807 1.01348 3.11454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000020 0.008603 0.001977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.652449e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 4 5 5 6 6 6 7 7 8 9 11 11 12 12 13 14 14 15 16 17 17 17 18 18 18 9 10 10 15 17 8 13 29 7 8 10 11 12 9 15 13 19 14 20 16 16 21 22 23 18 24 25 26 27 28 1.8196 1.8424 1.681 1.3735 1.4956 1.2591 1.4046 0.9892 1.452 1.4456 1.4018 1.4068 1.4135 1.4716 1.3666 1.4123 1.0925 1.4098 1.0928 1.4153 1.4128 1.0948 1.0998 1.0976 1.5236 1.107 1.1073 1.1049 1.1028 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 15 13 7 7 8 6 6 11 4 4 6 1 1 8 1 1 2 7 7 13 7 7 14 5 5 11 12 12 16 3 3 9 13 13 14 3 3 3 18 18 24 17 17 17 26 26 27 1 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 17 29 8 10 10 11 12 12 6 9 9 8 15 15 2 6 6 13 19 19 14 20 20 11 16 16 16 21 21 9 22 22 14 23 23 18 24 25 24 25 25 26 27 28 27 28 28 90.5859 116.3958 110.9793 119.7579 122.1785 118.0634 118.7341 119.6205 121.6362 123.5073 126.9101 109.5822 112.1809 125.7351 122.0837 122.0594 109.5773 128.3584 118.7588 121.6609 119.5785 118.7306 120.1938 121.0739 116.3206 122.9307 120.7483 120.8011 119.6941 119.5048 121.3997 119.2083 119.392 119.324 120.4676 120.2084 106.9606 108.2228 108.3662 111.8749 111.869 109.3951 109.8514 110.7585 110.7369 108.4948 108.4672 108.4644 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 17 17 15 15 15 29 29 8 8 10 10 7 7 10 10 7 7 8 8 6 6 12 12 6 6 11 11 4 4 6 6 1 1 8 8 7 7 19 19 7 7 20 20 5 5 11 11 12 12 21 21 3 3 3 24 24 24 25 25 1 1 1 1 3 3 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 9 9 10 10 15 15 17 17 17 13 13 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 8 15 2 6 9 22 18 24 25 11 16 11 12 11 12 4 9 4 9 1 2 1 2 13 19 13 19 14 20 14 20 1 15 1 15 3 22 3 22 5 16 5 16 16 21 16 21 14 23 14 23 13 23 13 23 26 27 28 26 27 28 26 27 0.3254 -179.8491 178.4571 -0.7999 179.1563 -0.9182 177.579 -61.724 56.81 179.9974 0.2189 63.3791 -115.538 -116.4589 64.624 -0.5417 179.244 179.3029 -0.9113 -179.0088 1.7942 1.1506 -178.0464 -178.9977 0.5173 -0.1034 179.4116 179.1965 -1.2749 0.3118 179.8405 179.9967 0.1639 0.2201 -179.6127 -0.2814 179.7933 179.5279 -0.3974 -179.9407 -0.157 0.534 -179.6823 -0.2638 179.7816 -179.7881 0.2573 179.9711 -0.0889 0.2021 -179.8579 0.0125 -179.9277 179.9672 0.027 179.7423 -60.4216 59.9543 61.3996 -178.7643 -58.3884 -61.7439 58.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.26329999999984 AuxInfo=1/0/N:18,17,14,12,16,11,15,7,13,9,8,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:29SS1OO1ONC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s6;s4s6;s1s8;s1s2s6;s7;s7;s5s11;s12;s3s9;s13s14;s3;s17;s11;s12;s14;s15;s16;s17;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.995423 0.000000 2.883777 5.867143 0.000000 3.841774 5.017127 4.345064 0.000000 7.226801 6.216518 8.814492 4.898589 0.000000 2.594363 2.697164 4.635979 2.334953 4.796139 0.000000 4.008339 3.147245 6.045309 2.859589 3.615261 1.456734 0.000000 2.659659 3.984144 3.687620 1.205208 5.294072 1.459385 2.538225 0.000000 1.744790 4.155473 2.288310 2.411064 6.650390 2.380164 3.761747 1.464337 0.000000 1.783090 1.613456 4.475008 3.546289 5.841853 1.393052 2.493612 2.431080 2.570331 0.000000 4.928948 4.187285 6.679096 3.040500 2.341624 2.454634 1.397528 3.110275 4.439511 3.557468 0.000000 4.744297 3.276449 6.959277 3.936877 4.154437 2.473210 1.405455 3.622014 4.734141 3.119544 2.449537 0.000000 6.252277 5.082122 8.059907 4.211709 1.373032 3.726423 2.392527 4.435515 5.807197 4.750641 1.404192 2.783074 0.000000 6.112276 4.380862 8.290143 4.894634 3.682297 3.746847 2.414269 4.808186 6.034697 4.443071 2.819755 1.396583 2.403393 0.000000 2.718346 5.448444 1.353912 3.015567 7.618244 3.683121 4.996630 2.505602 1.348615 3.893657 5.537925 5.981821 6.892890 7.250267 0.000000 6.778571 5.189987 8.796399 5.029023 2.433660 4.256971 2.800253 5.160336 6.508784 5.136592 2.461481 2.433434 1.402708 1.397857 7.665906 0.000000 4.357668 7.345011 1.478486 5.337736 9.945038 6.010378 7.375715 4.910564 3.630532 5.944465 7.914936 8.312047 9.280371 9.615474 2.406209 10.070167 0.000000 4.831986 7.783015 2.335901 6.625169 11.098835 6.923107 8.353587 6.023279 4.614380 6.575846 8.991071 9.221290 10.380065 10.575624 3.611186 11.121231 1.511874 0.000000 4.877589 4.625440 6.313090 2.806721 2.547506 2.706088 2.185843 2.977165 4.209496 3.793691 1.088703 3.447398 2.165796 3.908139 5.166220 3.439347 7.463820 8.575188 0.000000 4.497692 3.004621 6.795967 4.341902 5.243173 2.700338 2.173495 3.844053 4.712352 2.985988 3.433949 1.088916 3.871985 2.161110 5.951295 3.418411 8.164068 8.964724 4.349074 0.000000 6.828899 4.905171 9.070385 5.822852 4.579896 4.624211 3.403566 5.706617 6.863916 5.168483 3.910952 2.153805 3.395301 1.091206 8.078791 2.155273 10.402050 11.315277 4.999341 2.482084 0.000000 3.750328 6.314907 2.115149 2.904535 7.640187 4.229072 5.374573 2.845531 2.165862 4.715723 5.741757 6.396439 7.032021 7.569400 1.090880 7.867386 2.571252 4.013643 5.291791 6.465834 8.422827 0.000000 7.856704 6.142776 9.869145 6.011185 2.711406 5.341137 3.884414 6.217653 7.582974 6.196819 3.442708 3.415909 2.171884 2.161642 8.721730 1.084168 11.127691 12.196934 4.330933 4.313420 2.486630 8.882296 0.000000 4.844619 7.767487 2.101590 5.358755 9.793704 6.262231 7.564998 5.076898 3.934817 6.324791 7.915612 8.630140 9.271124 9.877487 2.675142 10.185367 1.103093 2.194244 7.329132 8.614924 10.737259 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0.000000 8.114933 6.899462 9.764019 5.775693 0.988967 5.638783 4.357676 6.195997 7.575949 6.655828 3.202783 4.651440 1.971247 3.896519 8.558079 2.513368 10.899271 12.059674 3.526342 5.726911 4.624680 8.566153 2.368000 10.760397 11.088860 12.991421 12.265359 11.980722 0.000000 0.7380079 0.1714554 0.1475108 -14.06608 -10.02616 -10.00016 -9.98884 -9.98103 -9.97143 -9.95594 -9.94430 -9.91158 -9.91042 -9.90755 -9.90692 -9.90506 -7.72335 -7.65219 -5.74573 -5.74043 -5.73329 -5.67476 -5.66938 -5.66217 -1.01760 -1.00316 -0.98542 -0.91334 -0.80536 -0.77701 -0.74375 -0.72489 -0.69072 -0.68239 -0.66488 -0.61246 -0.58885 -0.58244 -0.56111 -0.54583 -0.53399 -0.50263 -0.47279 -0.46033 -0.45497 -0.44545 -0.44019 -0.42850 -0.40979 -0.38983 -0.38562 -0.37650 -0.36806 -0.36337 -0.36067 -0.35062 -0.34832 -0.34363 -0.33667 -0.33171 -0.32747 -0.31196 -0.30250 -0.30128 -0.27091 -0.24361 -0.23983 -0.22017 -0.20303 -0.19477 -0.18591 -0.09909 -0.05822 -0.03416 -0.02508 0.00612 0.01358 0.03004 0.03516 0.06367 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74108 1.22727 0.97890 1.00547 1.09373 0.87533 1.79416 1.79554 1.80654 0.21049 0.21070 0.20912 0.65838 0.67182 0.80965 0.36850 0.41762 0.78112 0.74102 1.22738 0.97725 1.00857 1.07429 0.83473 1.80544 1.79586 1.79655 0.20991 0.21215 0.21213 0.78903 0.65665 0.66172 0.71100 0.44230 0.64691 1.13233 0.85935 0.95050 0.88781 0.98387 1.19115 1.26392 0.13672 0.37221 0.44358 1.13243 0.85922 0.97411 0.83393 1.28569 1.09041 1.03790 0.38793 0.23412 0.33234 1.13226 0.85948 0.94667 0.89000 1.05137 1.16565 1.25631 0.25081 0.39774 0.47843 1.15924 0.83092 0.82322 0.74936 0.96893 0.99627 1.10932 0.19256 0.06836 0.37578 1.17437 0.81406 0.76462 0.30671 0.78374 0.92430 0.86907 -0.15107 -0.05646 0.02758 1.17446 0.81395 0.79347 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0.25055 0.50819 0.25036 0.48384 0.15932 -2.3693 -2.6448 1.7765 3.9705 -62.9192 -127.5123 -121.6990 8.6834 -1.9367 6.3551 41.1243 -23.4688 -17.6555 8.6834 -1.9367 6.3551 38.9469 -76.3655 27.4071 6.5987 -103.3549 32.7441 7.4601 -18.6280 20.2051 15.7167 -5196.5049 -1612.5477 -452.3665 -43.1350 -30.0630 11.0111 140.4451 87.4246 113.1448 -1363.7937 -1320.0717 -338.6057 61.5381 36.0764 18.4799 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 0 270.26329999999984 AuxInfo=1/0/N:18,17,14,12,16,11,15,7,13,9,8,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:29SS1OO1ONC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s6;s4s6;s1s8;s1s2s6;s7;s7;s5s11;s12;s3s9;s13s14;s3;s17;s11;s12;s14;s15;s16;s17;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.083465 0.000000 3.159644 6.201783 0.000000 3.967503 5.150634 4.329158 0.000000 7.329598 6.235974 8.913783 5.004560 0.000000 2.662742 2.777626 4.765854 2.384285 4.852424 0.000000 4.072755 3.219716 6.139748 2.869149 3.683167 1.452013 0.000000 2.738335 4.060967 3.748891 1.259119 5.362993 1.445608 2.506350 0.000000 1.819606 4.254737 2.389555 2.444712 6.714358 2.383576 3.752267 1.471610 0.000000 1.842393 1.680954 4.712403 3.615302 5.865455 1.401787 2.498261 2.441609 2.602680 0.000000 4.990085 4.185403 6.769743 3.118848 2.392996 2.459985 1.406817 3.131793 4.460118 3.535324 0.000000 4.824529 3.439160 7.045840 3.874652 4.231074 2.476916 1.413490 3.555377 4.705973 3.172001 2.462345 0.000000 6.334388 5.114972 8.141749 4.250629 1.404553 3.749509 2.426017 4.448872 5.829016 4.760354 1.412298 2.827931 0.000000 6.203614 4.526472 8.369692 4.828644 3.748677 3.759184 2.429222 4.753610 6.016531 4.496863 2.829330 1.409763 2.440825 0.000000 2.843085 5.588103 1.373511 2.957528 7.638793 3.680049 4.960781 2.483870 1.366589 3.957711 5.529297 5.916549 6.871180 7.183172 0.000000 6.859054 5.266855 8.863438 4.995345 2.477306 4.264689 2.812791 5.127116 6.500351 5.159783 2.457933 2.454240 1.415277 1.412826 7.606888 0.000000 4.655113 7.690592 1.495635 5.218259 9.933806 6.094268 7.399546 4.918728 3.720933 6.172967 7.923072 8.321508 9.259852 9.599402 2.439259 10.030332 0.000000 5.296310 8.377126 2.426491 6.616471 11.253700 7.184159 8.565537 6.159518 4.814702 7.014210 9.171208 9.438651 10.541781 10.772168 3.704933 11.282436 1.523623 0.000000 4.908983 4.559472 6.396808 2.966000 2.592812 2.700233 2.187713 3.037103 4.241910 3.730802 1.092483 3.458093 2.170556 3.921719 5.182343 3.442356 7.475044 8.733516 0.000000 4.573638 3.239823 6.878986 4.247899 5.323486 2.699636 2.178531 3.751672 4.662298 3.064118 3.447469 1.092836 3.920697 2.184515 5.867643 3.449042 8.182858 9.199129 4.356850 0.000000 6.933245 5.094324 9.152367 5.734894 4.642581 4.644504 3.423932 5.644785 6.843630 5.246699 3.924120 2.171431 3.431997 1.094795 8.004157 2.172140 10.385648 11.521736 5.016491 2.516199 0.000000 3.840028 6.356298 2.137842 2.673235 7.504323 4.099416 5.183303 2.703468 2.133630 4.681839 5.584280 6.157057 6.841471 7.312555 1.099796 7.621283 2.603022 4.079310 5.191322 6.214610 8.150430 0.000000 7.951214 6.229189 9.939981 5.981413 2.745247 5.362254 3.910363 6.195911 7.585753 6.234188 3.452757 3.447153 2.186996 2.182012 8.668288 1.097572 11.081563 12.354531 4.347812 4.355725 2.504251 8.635173 0.000000 5.104542 8.049535 2.120849 5.214200 9.715387 6.302585 7.538997 5.061732 4.011905 6.501060 7.869846 8.588778 9.187698 9.804718 2.721789 10.083526 1.107041 2.191767 7.290429 8.586575 10.663383 2.632155 11.112086 0.000000 5.124827 8.074587 2.122874 5.154719 10.059324 6.280654 7.503553 5.025887 3.996054 6.506404 8.072451 8.318774 9.346526 9.558115 2.688908 10.031638 1.107272 2.191870 7.712367 8.142065 10.287970 2.559574 11.055920 1.807129 0.000000 6.378440 9.461632 3.398945 7.380982 12.064980 8.157623 9.506459 7.052127 5.774854 8.066790 10.056291 10.392301 11.407313 11.701194 4.569091 12.175088 2.164619 1.104900 9.581430 10.172781 12.455003 4.745672 13.232984 2.540736 2.542992 0.000000 5.200878 8.229832 2.679513 6.866929 11.574502 7.231539 8.629691 6.312626 4.933634 6.951010 9.386019 9.365959 10.748469 10.729955 3.969139 11.369151 2.174554 1.102808 9.064889 9.002181 11.399718 4.470090 12.447159 3.106743 2.532546 1.791661 0.000000 5.176982 8.201335 2.675307 6.909434 11.277490 7.247255 8.657265 6.338366 4.943419 6.942256 9.211380 9.601220 10.609426 10.945169 3.989137 11.411809 2.174312 1.102848 8.709757 9.399099 11.733423 4.510570 12.493953 2.534046 3.106698 1.791382 1.789653 0.000000 8.210257 6.916429 9.848459 5.847533 0.989162 5.680414 4.407603 6.242053 7.623620 6.673231 3.237525 4.707598 1.986469 3.942018 8.558626 2.541864 10.865831 12.198213 3.565808 5.788599 4.665855 8.401783 2.387363 10.659888 10.951876 13.006332 12.498323 12.243482 0.000000 0.6654094 0.1676782 0.1433323 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= 206 206 206 206 206 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47995 LenC2= 7949 LenP2D= 24882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.14D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 206 206 206 206 206 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1538.97649623943 -1538.79962556200 0.176870677431 -1539.13375691230 -0.334131350306 -1539.22682253690 -0.093065624602 -1539.28142491485 -0.054602377943 -1539.29199738188 -0.010572467038 -1539.29419223309 -0.002194851202 -1539.29449839346 -0.000306160369 -1539.29454424766 -0.000045854203 -1539.29454804293 -0.000003795274 -1539.29458580621 -0.000037763275 -1539.29458520199 0.000000604219 -1539.29458602034 -0.000000818352 -1539.29458619442 -0.000000174084 -1539.29458624327 -0.000000048849 -1539.29458624581 -0.000000002532 -1539.29458624598 -0.000000000172 -1539.29458624597 0.000000000009 -1539.29458624603 -0.000000000060 -1539.29458625 19 1.534802097481e+03 -6.620954492207e+03 2.050499480924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.32166462e-01 -1.04053976e+00 6.98931131e-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 16 16 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 -0.026618611 0.034008918 -0.014426465 0.022478528 0.046086578 -0.020432304 -0.012103276 0.000949190 -0.000629619 0.020083049 -0.070205986 0.029059094 0.012614187 -0.020199170 -0.012084108 0.003899738 -0.005340817 0.002444066 -0.016978757 -0.000233294 0.000160763 -0.009405373 0.056749959 -0.023132790 0.020853404 -0.015746259 0.006619941 -0.003811753 -0.033776986 0.015119861 -0.001033596 0.003177176 0.002027950 -0.004680086 0.005306937 0.003662751 -0.003332859 0.000632243 0.000361702 0.005439231 0.007984618 0.006873147 0.003337382 -0.006826068 0.003016496 -0.002458263 0.000350735 -0.000628403 -0.000556196 0.008096517 -0.003271504 -0.011902893 0.002877738 -0.001484583 -0.000526312 -0.001037695 -0.001158229 -0.001994618 0.001196195 0.000780501 0.001267689 0.001775390 0.001573351 0.003454753 -0.003646626 0.001485901 0.008516788 -0.001739994 0.000153772 -0.002315661 -0.002845486 0.000229400 -0.002401560 -0.002233210 0.001754992 -0.004505780 -0.002604203 0.000987790 0.001582298 -0.000106151 0.003396918 0.001690870 -0.002452547 -0.002249053 -0.000592323 -0.000197700 -0.000211337 0.070205986 0.014850350 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1539.31266335647 -1539.31279928479 -0.000135928319 -1539.31279865766 0.000000627132 -1539.31288265946 -0.000084001798 -1539.31288106671 0.000001592742 -1539.31288314373 -0.000002077014 -1539.31288308880 0.000000054926 -1539.31288317588 -0.000000087081 -1539.31288317755 -0.000000001670 -1539.31288317805 -0.000000000495 -1539.31288317805 -0.000000000005 -1539.31288317810 -0.000000000042 -1539.31288318 12 1.533746220347e+03 -6.566475792971e+03 2.023836630798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.126362 -88.054999 -18.829982 -18.798340 -18.761592 -14.077967 -10.029753 -10.012749 -9.994094 -9.983461 -9.977344 -9.961444 -9.953856 -9.918660 -9.918296 -9.914238 -9.912606 -9.912211 -7.727405 -7.656894 -5.749955 -5.745499 -5.737341 -5.680200 -5.674169 -5.667089 -1.005596 -0.977436 -0.976529 -0.909314 -0.797153 -0.769971 -0.735767 -0.716923 -0.689672 -0.684180 -0.663282 -0.611959 -0.589002 -0.584165 -0.561391 -0.545801 -0.529749 -0.495351 -0.470696 -0.456012 -0.455392 -0.441445 -0.439797 -0.427243 -0.404820 -0.389595 -0.382668 -0.375499 -0.366282 -0.364858 -0.362299 -0.349915 -0.348863 -0.344123 -0.331404 -0.328236 -0.322853 -0.311934 -0.306040 -0.300033 -0.269708 -0.242017 -0.236099 -0.223648 -0.206515 -0.197982 -0.189387 -0.106883 -0.065264 -0.044611 -0.035018 -0.018523 0.000903 0.023657 0.028548 0.044224 0.068105 0.075464 0.080372 0.089267 0.093577 0.113961 0.122047 0.135274 0.141346 0.145482 0.147205 0.151955 0.161332 0.166274 0.167614 0.178536 0.193007 0.213900 0.218607 0.224001 0.232677 0.237843 0.251204 0.255421 0.261732 0.268386 0.275763 0.280238 0.282128 0.289342 0.297778 0.312140 0.314303 0.331835 0.338011 0.341734 0.346514 0.360318 0.361409 0.365737 0.375074 0.386912 0.389254 0.392800 0.398807 0.409293 0.417866 0.422855 0.429481 0.437128 0.454454 0.458195 0.469463 0.477250 0.497490 0.499927 0.508014 0.526603 0.534611 0.553134 0.574007 0.575270 0.595278 0.612836 0.615776 0.631769 0.638261 0.642844 0.660506 0.698404 0.704623 0.715960 0.727690 0.755615 0.759096 0.779020 0.784440 0.807651 0.840918 0.845575 0.855189 0.862182 0.884635 0.894211 0.899416 0.924619 0.933269 0.947327 0.973091 0.986749 1.005928 1.014686 1.037797 1.038999 1.053764 1.059855 1.061033 1.068108 1.135283 1.149582 1.167734 1.228612 1.234359 1.257910 1.330827 1.434485 1.482808 1.683062 1.718355 1.726253 5.086150 5.097827 5.129007 5.167585 5.193073 5.220824 7.392975 7.531380 22.270658 22.341276 22.410441 22.468644 22.519963 22.523055 22.545624 22.599321 22.629652 22.673885 22.700571 22.763776 31.504384 41.492659 41.512976 41.546809 191.634487 191.805486 121.095714 121.096013 29.116405 29.116888 29.117040 22.044429 15.956610 15.958069 15.955698 15.959643 15.957108 15.956496 15.952011 15.955552 15.955361 15.953351 15.954692 15.956430 18.392785 18.391365 17.454194 17.459898 17.472703 17.450182 17.462330 17.470562 2.562453 2.435829 2.553542 2.141457 1.664392 1.753947 1.818106 1.821828 1.713723 1.765949 2.090873 1.898076 1.669068 1.776332 1.620260 1.745633 1.616335 1.436586 1.640519 1.218650 1.144857 1.689592 1.451545 1.851051 1.436015 1.260146 2.214520 1.539682 1.247547 1.405158 1.361107 1.948166 1.618572 1.579831 1.982040 1.416396 1.542352 2.107235 1.980784 1.536439 1.811753 1.431903 2.347600 1.809695 1.730277 1.949405 1.924355 1.951748 1.778769 1.808373 1.673652 2.143103 2.287437 1.998630 1.567072 2.524581 1.393831 1.633546 1.405944 1.972310 1.910849 1.559689 1.526037 1.579979 1.033562 1.248103 1.570929 1.460558 2.180737 1.220876 1.232138 2.097442 1.796530 1.386255 1.484738 1.279578 1.222521 1.392856 1.381375 1.462195 1.542955 2.225056 1.420041 1.404537 1.690738 1.535337 1.488629 1.317989 1.865961 1.678130 2.076198 1.719795 2.014596 2.064044 1.690752 1.863397 1.495377 2.701325 1.901977 2.279932 2.116296 1.983065 2.151871 1.786816 2.135315 1.953122 1.821314 2.504664 1.993238 1.827825 2.152232 2.471443 2.067898 2.027982 2.959071 2.450811 2.514212 2.655018 2.701866 3.081527 2.321053 2.467402 2.250514 2.124221 2.632315 2.499861 2.612158 2.538022 2.585135 2.717757 2.473005 2.739831 2.644303 2.710776 2.828576 2.975694 2.886982 2.716546 2.874869 2.889322 2.845940 2.880898 2.996641 2.933679 2.793262 2.781001 2.998403 2.641471 2.493181 2.859473 2.943308 2.900057 2.731263 2.678357 2.800159 2.784183 2.976920 2.623310 2.831690 2.870909 2.780072 3.253190 3.877203 5.143964 5.075892 5.232992 13.837894 13.889195 13.853716 13.856593 13.913431 13.872426 29.737332 29.839084 57.405151 57.405645 57.395120 57.404199 57.405985 57.396126 57.405226 57.382813 57.394668 57.397950 57.400089 57.383213 80.072305 105.844921 105.845679 105.843500 495.157712 495.391468 1.533746220347D+03 PT2180.500S 2018-04-18T08:57:10.000+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 S S 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 0.344602 0.197112 -0.221449 -0.168088 -0.428717 -0.273945 0.543058 0.233572 -0.268060 -0.619670 -0.486928 -0.379914 0.341154 -0.158346 -0.088675 -0.441259 -0.232401 -0.676860 0.281008 0.270150 0.230404 0.271549 0.231150 0.223278 0.223217 0.214508 0.241256 0.241452 0.356843 0.00000 -14.07797 -10.02975 -10.01275 -9.99409 -9.98346 -9.97734 -9.96144 -9.95386 -9.91866 -9.91830 -9.91424 -9.91261 -9.91221 -7.72740 -7.65689 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0.49993 0.50801 0.52660 0.53461 0.55313 0.57401 0.57527 0.59528 0.61284 0.61578 0.63177 0.63826 0.64284 0.66051 0.69840 0.70462 0.71596 0.72769 0.75562 0.75910 0.77902 0.78444 0.80765 0.84092 0.84557 0.85519 0.86218 0.88464 0.89421 0.89942 0.92462 0.93327 0.94733 0.97309 0.98675 1.00593 1.01469 1.03780 1.03900 1.05376 1.05985 1.06103 1.06811 1.13528 1.14958 1.16773 1.22861 1.23436 1.25791 1.33083 1.43449 1.48281 1.68306 1.71835 1.72625 5.08615 5.09783 5.12901 5.16758 5.19307 5.22082 7.39297 7.53138 22.27066 22.34128 22.41044 22.46864 22.51996 22.52306 22.54562 22.59932 22.62965 22.67389 22.70057 22.76378 31.50438 41.49266 41.51298 41.54681 191.63449 191.80549 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 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8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74112 1.22721 0.97971 1.00523 1.09865 0.88833 1.79240 1.79519 1.80613 0.21115 0.21101 0.20945 0.62932 0.66298 0.80033 0.37747 0.47781 0.79017 0.74106 1.22733 0.97788 1.00842 1.08039 0.84834 1.80390 1.79522 1.79644 0.21036 0.21220 0.21226 0.76592 0.64828 0.65759 0.70656 0.50274 0.66189 1.13236 0.85934 0.95117 0.89428 0.97576 1.18706 1.25796 0.15092 0.37733 0.44140 1.13254 0.85914 0.97755 0.85915 1.29173 1.04561 1.03360 0.41827 0.25193 0.34365 1.13231 0.85944 0.94909 0.89944 1.05651 1.15455 1.24285 0.26082 0.40267 0.47687 1.15923 0.83092 0.82355 0.75316 0.97508 0.99884 1.10057 0.17313 0.07588 0.35308 1.17437 0.81407 0.76366 0.31779 0.78389 0.91183 0.87663 -0.14653 -0.03130 0.00328 1.17453 0.81401 0.79228 0.16174 0.88119 0.83673 0.77584 0.11938 0.05587 0.14154 1.17427 0.81397 0.73258 0.64072 0.91818 0.84282 0.87375 0.06870 -0.03961 0.22932 1.17461 0.81410 0.77635 0.67075 0.86533 0.86180 0.78046 0.21041 0.14919 0.25746 1.17431 0.81404 0.75149 0.54873 0.90471 0.88184 0.85149 0.12403 0.18857 0.22234 1.17436 0.81409 0.75331 0.53201 0.91002 0.88164 0.83061 0.08232 0.20602 0.18044 1.17447 0.81402 0.77674 0.31458 0.92374 0.78242 0.82085 -0.07616 0.05623 0.08800 1.17441 0.81415 0.75715 0.51474 0.91338 0.86075 0.83083 0.01225 0.10500 0.18312 1.17444 0.81406 0.77187 0.46791 0.80520 0.92849 0.81189 -0.01761 0.12476 0.18190 1.17433 0.81416 0.74545 0.55154 0.91877 0.87020 0.84311 0.15777 0.15092 0.18302 1.17446 0.81419 0.75197 0.61274 0.76737 0.84959 0.95274 0.01961 0.11895 0.16944 1.17421 0.81437 0.72672 0.68402 0.87225 0.91378 0.93820 0.13258 0.18405 0.22489 0.50820 0.21828 0.51245 0.22563 0.51507 0.25506 0.50556 0.22912 0.51275 0.26374 0.51424 0.26106 0.51430 0.26373 0.50643 0.27834 0.50755 0.25402 0.50748 0.25313 0.48445 0.15896 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 S S 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 0.296353 0.143218 -0.227587 -0.213152 -0.434536 -0.243449 0.532316 0.246889 -0.254692 -0.560445 -0.461561 -0.364831 0.325113 -0.165794 -0.062893 -0.409260 -0.231058 -0.665061 0.273519 0.261913 0.229870 0.265325 0.223509 0.224695 0.221967 0.215221 0.238429 0.239391 0.356589 0.00000 -9.20669665e-01 -1.09624869e+00 8.69221517e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3401 -2.7864 2.2093 4.2569 -63.1247 -128.1891 -122.6305 7.3090 -0.3378 6.9019 41.5234 -23.5410 -17.9824 7.3090 -0.3378 6.9019 16.1112 -107.6437 54.3000 4.2370 -124.8619 53.7279 4.2114 -27.6709 30.8140 14.8273 -5271.6746 -1738.3855 -559.9832 -36.5006 -11.4680 -9.5033 197.2013 86.3255 174.2367 -1392.4857 -1352.8061 -381.7452 74.8119 37.6255 24.2432 0 -1539.3128832 9.489E-9 4.155E-5 30.8716273,-17.5021356,-13.3694917,5.4340892,-0.2511287,5.1313723 C01 [X(C12H11N1O3S2)] -0.9206697 -1.0962487 0.8692215 @ 0.000014642 -0.000000379 -0.000000843 0.000052522 0.000064456 -0.000042199 -0.000096510 0.000059778 -0.000019784 -0.000003548 0.000084850 -0.000019792 -0.000019704 0.000003906 -0.000000356 0.000157816 0.000074477 -0.000033397 -0.000098559 0.000028624 -0.000004513 -0.000113105 -0.000107852 0.000009099 0.000022200 -0.000021715 0.000007839 -0.000090815 -0.000111019 0.000073658 0.000045989 -0.000012923 0.000006505 0.000047559 -0.000020216 0.000007950 -0.000021757 0.000005300 0.000001942 -0.000026038 -0.000006471 -0.000007834 0.000105779 -0.000064201 0.000027401 0.000014406 -0.000003139 -0.000001767 0.000022898 -0.000006535 -0.000007257 0.000012495 0.000028186 -0.000001389 0.000000161 0.000003045 -0.000004537 0.000001479 0.000001183 -0.000000045 -0.000003826 -0.000003115 -0.000003724 -0.000029079 0.000016685 0.000004196 -0.000014272 0.000004080 0.000000068 -0.000003750 -0.000000695 -0.000005222 -0.000001349 -0.000005230 0.000006564 0.000018576 -0.000005655 -0.000001711 -0.000004399 -0.000005629 -0.000000148 0.000000706 -0.000003298 0.000004550 0.000009486 0.000003502 0.000004744 270.26329999999984 AuxInfo=1/0/N:18,17,14,12,16,11,15,7,13,9,8,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:29SS1OO1ONC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s6;s4s6;s1s8;s1s2s6;s7;s7;s5s11;s12;s3s9;s13s14;s3;s17;s11;s12;s14;s15;s16;s17;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000295578 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H11NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.26329999999984 0 1 AuxInfo=1/0/N:18,17,14,12,16,11,15,7,13,9,8,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:29SS1OO1ONC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s6;s4s6;s1s8;s1s2s6;s7;s7;s5s11;s12;s3s9;s13s14;s3;s17;s11;s12;s14;s15;s16;s17;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30528.inp" -scrdir="/scratch/" chk=000295578-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 000295578 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 32 32 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 0.000062 0.121425 0.031336 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.662847e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1469.5800552916 218 500 218 73 73 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 29 29 29 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 0 270.26329999999984 AuxInfo=1/0/N:18,17,14,12,16,11,15,7,13,9,8,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:29SS1OO1ONC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s6;s4s6;s1s8;s1s2s6;s7;s7;s5s11;s12;s3s9;s13s14;s3;s17;s11;s12;s14;s15;s16;s17;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.083465 0.000000 3.159644 6.201783 0.000000 3.967503 5.150633 4.329158 0.000000 7.329598 6.235974 8.913783 5.004560 0.000000 2.662741 2.777626 4.765854 2.384284 4.852424 0.000000 4.072755 3.219717 6.139748 2.869148 3.683167 1.452014 0.000000 2.738335 4.060967 3.748890 1.259119 5.362993 1.445608 2.506350 0.000000 1.819605 4.254736 2.389555 2.444712 6.714358 2.383575 3.752267 1.471610 0.000000 1.842392 1.680954 4.712403 3.615302 5.865455 1.401788 2.498262 2.441609 2.602680 0.000000 4.990084 4.185403 6.769742 3.118847 2.392996 2.459985 1.406817 3.131793 4.460117 3.535324 0.000000 4.824528 3.439160 7.045839 3.874651 4.231074 2.476916 1.413490 3.555377 4.705973 3.172001 2.462345 0.000000 6.334387 5.114972 8.141749 4.250629 1.404553 3.749510 2.426017 4.448873 5.829016 4.760355 1.412299 2.827931 0.000000 6.203614 4.526472 8.369692 4.828644 3.748678 3.759185 2.429222 4.753610 6.016531 4.496864 2.829331 1.409764 2.440825 0.000000 2.843086 5.588103 1.373511 2.957528 7.638792 3.680048 4.960780 2.483870 1.366589 3.957711 5.529297 5.916548 6.871180 7.183173 0.000000 6.859054 5.266856 8.863438 4.995345 2.477306 4.264689 2.812791 5.127116 6.500351 5.159784 2.457934 2.454241 1.415277 1.412826 7.606887 0.000000 4.655114 7.690592 1.495635 5.218259 9.933807 6.094267 7.399546 4.918728 3.720934 6.172967 7.923072 8.321508 9.259852 9.599402 2.439260 10.030332 0.000000 5.296311 8.377126 2.426492 6.616472 11.253701 7.184159 8.565538 6.159518 4.814702 7.014210 9.171208 9.438651 10.541782 10.772169 3.704934 11.282436 1.523624 0.000000 4.908982 4.559472 6.396807 2.966000 2.592812 2.700232 2.187712 3.037102 4.241909 3.730802 1.092482 3.458092 2.170556 3.921719 5.182343 3.442356 7.475044 8.733516 0.000000 4.573637 3.239823 6.878985 4.247898 5.323486 2.699637 2.178531 3.751672 4.662298 3.064118 3.447469 1.092836 3.920697 2.184515 5.867642 3.449043 8.182858 9.199129 4.356849 0.000000 6.933245 5.094324 9.152367 5.734894 4.642580 4.644505 3.423932 5.644786 6.843630 5.246700 3.924120 2.171432 3.431997 1.094794 8.004157 2.172140 10.385649 11.521737 5.016491 2.516200 0.000000 3.840028 6.356298 2.137841 2.673236 7.504323 4.099415 5.183303 2.703468 2.133630 4.681840 5.584280 6.157057 6.841471 7.312556 1.099795 7.621283 2.603022 4.079310 5.191322 6.214609 8.150430 0.000000 7.951214 6.229189 9.939980 5.981413 2.745247 5.362255 3.910363 6.195911 7.585753 6.234189 3.452758 3.447153 2.186996 2.182012 8.668288 1.097572 11.081563 12.354532 4.347812 4.355725 2.504251 8.635174 0.000000 5.104543 8.049535 2.120849 5.214200 9.715387 6.302584 7.538997 5.061732 4.011905 6.501060 7.869846 8.588778 9.187698 9.804718 2.721789 10.083526 1.107041 2.191767 7.290429 8.586575 10.663383 2.632155 11.112086 0.000000 5.124827 8.074588 2.122874 5.154719 10.059324 6.280654 7.503552 5.025887 3.996055 6.506404 8.072451 8.318774 9.346527 9.558115 2.688908 10.031638 1.107272 2.191871 7.712367 8.142065 10.287970 2.559574 11.055920 1.807130 0.000000 6.378441 9.461633 3.398945 7.380982 12.064980 8.157623 9.506459 7.052127 5.774854 8.066791 10.056290 10.392300 11.407314 11.701195 4.569091 12.175088 2.164618 1.104900 9.581429 10.172781 12.455004 4.745671 13.232984 2.540736 2.542993 0.000000 5.200878 8.229832 2.679513 6.866929 11.574502 7.231538 8.629690 6.312626 4.933634 6.951010 9.386018 9.365959 10.748469 10.729955 3.969139 11.369150 2.174554 1.102808 9.064889 9.002181 11.399718 4.470089 12.447159 3.106743 2.532546 1.791661 0.000000 5.176983 8.201335 2.675308 6.909434 11.277490 7.247254 8.657265 6.338366 4.943419 6.942256 9.211380 9.601220 10.609426 10.945170 3.989138 11.411809 2.174313 1.102849 8.709757 9.399099 11.733423 4.510570 12.493954 2.534046 3.106699 1.791382 1.789654 0.000000 8.210257 6.916430 9.848459 5.847533 0.989162 5.680415 4.407603 6.242053 7.623620 6.673231 3.237526 4.707598 1.986469 3.942019 8.558626 2.541864 10.865831 12.198213 3.565809 5.788599 4.665855 8.401783 2.387363 10.659888 10.951876 13.006332 12.498323 12.243483 0.000000 C12H11NO3S2 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 0 270.26329999999984 AuxInfo=1/0/N:18,17,14,12,16,11,15,7,13,9,8,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:29SS1OO1ONC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s6;s4s6;s1s8;s1s2s6;s7;s7;s5s11;s12;s3s9;s13s14;s3;s17;s11;s12;s14;s15;s16;s17;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6654094 0.1676782 0.1433323 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47995 LenC2= 7949 LenP2D= 24882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.14D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 206 206 206 206 206 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1538.99351518717 -1538.17472817850 0.818787008664 -1538.88979388599 -0.715065707483 -1539.25511650606 -0.365322620077 -1539.26577515738 -0.010658651321 -1539.30828469879 -0.042509541404 -1539.31161898382 -0.003334285029 -1539.31261081343 -0.000991829615 -1539.31283474365 -0.000223930218 -1539.31288170487 -0.000046961221 -1539.31289167627 -0.000009971397 -1539.31285647014 0.000035206131 -1539.31285598989 0.000000480246 -1539.31285668510 -0.000000695212 -1539.31285684710 -0.000000161994 -1539.31285692448 -0.000000077388 -1539.31285692936 -0.000000004880 -1539.31285692974 -0.000000000379 -1539.31285692986 -0.000000000115 -1539.31285692982 0.000000000035 -1539.31285693 20 1.533746208737e+03 -6.566475528498e+03 2.023836407540e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 402653184 MDV= 117564777 LenX= 117564777 LenY= 117516812 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184753. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.18D-14 1.11D-09 XBig12= 9.14D+02 2.31D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.18D-14 1.11D-09 XBig12= 4.13D+02 3.70D+00. 87 vectors produced by pass 2 Test12= 1.18D-14 1.11D-09 XBig12= 1.66D+00 1.30D-01. 87 vectors produced by pass 3 Test12= 1.18D-14 1.11D-09 XBig12= 2.79D-03 5.76D-03. 75 vectors produced by pass 4 Test12= 1.18D-14 1.11D-09 XBig12= 1.08D-06 9.46D-05. 19 vectors produced by pass 5 Test12= 1.18D-14 1.11D-09 XBig12= 1.19D-10 1.41D-06. 3 vectors produced by pass 6 Test12= 1.18D-14 1.11D-09 XBig12= 1.93D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 445 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.068 22.981 189.470 2.277 3.259 112.249 570.792 93.322 457.360 -0.261 5.318 211.857 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1627.300S 2018-04-18T09:04:23.000+02:00 -88.12636 -88.05501 -18.82998 -18.79834 -18.76159 -14.07797 -10.02976 -10.01274 -9.99410 -9.98346 -9.97734 -9.96144 -9.95387 -9.91866 -9.91830 -9.91423 -9.91261 -9.91221 -7.72740 -7.65690 -5.74995 -5.74550 -5.73734 -5.68021 -5.67418 -5.66710 -1.00560 -0.97744 -0.97653 -0.90932 -0.79715 -0.76997 -0.73577 -0.71693 -0.68967 -0.68418 -0.66328 -0.61196 -0.58900 -0.58417 -0.56139 -0.54580 -0.52975 -0.49535 -0.47070 -0.45601 -0.45539 -0.44145 -0.43980 -0.42725 -0.40482 -0.38960 -0.38267 -0.37550 -0.36628 -0.36486 -0.36230 -0.34992 -0.34887 -0.34412 -0.33140 -0.32824 -0.32285 -0.31194 -0.30604 -0.30003 -0.26971 -0.24202 -0.23610 -0.22365 -0.20651 -0.19798 -0.18939 -0.10689 -0.06526 -0.04461 -0.03502 -0.01853 0.00089 0.02365 0.02855 0.04422 0.06810 0.07546 0.08037 0.08927 0.09357 0.11396 0.12206 0.13527 0.14134 0.14548 0.14720 0.15195 0.16133 0.16627 0.16761 0.17853 0.19301 0.21392 0.21861 0.22402 0.23268 0.23783 0.25121 0.25542 0.26175 0.26838 0.27576 0.28022 0.28213 0.28934 0.29778 0.31213 0.31430 0.33185 0.33802 0.34173 0.34650 0.36031 0.36142 0.36573 0.37506 0.38691 0.38931 0.39280 0.39880 0.40928 0.41786 0.42283 0.42949 0.43710 0.45445 0.45817 0.46947 0.47723 0.49748 0.49992 0.50799 0.52662 0.53460 0.55313 0.57400 0.57530 0.59525 0.61283 0.61578 0.63174 0.63825 0.64291 0.66050 0.69841 0.70463 0.71594 0.72770 0.75561 0.75910 0.77901 0.78444 0.80767 0.84091 0.84557 0.85519 0.86217 0.88465 0.89421 0.89942 0.92463 0.93327 0.94732 0.97310 0.98677 1.00592 1.01470 1.03780 1.03899 1.05382 1.05988 1.06104 1.06810 1.13526 1.14956 1.16771 1.22862 1.23436 1.25791 1.33081 1.43448 1.48282 1.68304 1.71834 1.72625 5.08614 5.09783 5.12900 5.16759 5.19307 5.22080 7.39296 7.53137 22.27066 22.34128 22.41044 22.46864 22.51996 22.52306 22.54563 22.59932 22.62965 22.67389 22.70056 22.76378 31.50438 41.49266 41.51298 41.54681 191.63448 191.80548 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 S S 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 0.296408 0.143129 -0.227569 -0.213153 -0.434543 -0.243645 0.532429 0.246925 -0.254806 -0.560143 -0.461709 -0.364801 0.325110 -0.165872 -0.063026 -0.409191 -0.231064 -0.665055 0.273572 0.261925 0.229896 0.265383 0.223487 0.224703 0.221976 0.215221 0.238429 0.239391 0.356593 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 S S O O O N C C C C C C C C C C C C 0.296408 0.143129 -0.227569 -0.213153 -0.077950 -0.243645 0.532429 0.246925 -0.254806 -0.560143 -0.188137 -0.102876 0.325110 0.064024 0.202358 -0.185704 0.215615 0.027986 0.00000 -9.52990917e-01 -1.25841217e+00 5.59648554e-01 3.03068357e+02 2.29810978e+01 1.89470045e+02 2.27725050e+00 3.25940189e+00 1.12248592e+02 -24.4917 -5.6390 -0.0017 0.0013 0.0014 2.1887 6.4673 24.9265 35.3686 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.2443 24.8912 35.2788 49.4153 64.2909 83.2219 105.0065 131.9398 193.1485 221.3268 226.8729 233.1910 240.4485 245.2138 275.8358 314.4189 337.8753 354.3155 398.6232 418.9770 443.0521 446.7499 455.1543 515.6361 519.6894 541.6942 579.8583 594.3203 647.6215 678.9957 713.8833 729.8434 749.9597 782.8657 807.3543 839.7009 864.9418 873.9908 882.8952 908.0523 961.4028 979.5250 986.2797 1020.8578 1053.0287 1087.4711 1103.7702 1130.3009 1138.6061 1147.0321 1173.7608 1194.3903 1229.8518 1258.7259 1259.8532 1298.9874 1301.0073 1319.5132 1365.1541 1397.0098 1402.2058 1460.6739 1470.2295 1472.2184 1476.0547 1484.7774 1600.9822 1616.1427 1628.3509 1652.1336 2982.5250 3002.1253 3048.0556 3099.5766 3103.6741 3113.2488 3121.0608 3153.4196 3180.0055 3185.8427 3586.2984 1.9605 6.1483 5.1356 4.8206 8.8096 6.6026 5.1208 8.2567 7.0368 4.3522 3.2217 4.4516 2.1554 2.4316 6.8638 12.7573 6.5260 1.1332 15.5688 3.9819 4.3638 4.3402 3.2479 7.3688 16.2110 8.3465 6.2242 7.8543 6.2874 2.2906 8.2074 4.2400 5.7251 1.6692 1.0945 3.4217 1.4756 1.4400 1.7062 4.7353 1.3409 8.7714 6.1652 2.5002 3.5078 1.6365 2.5803 1.4514 1.6520 2.6775 1.1207 2.2379 8.3774 1.1797 3.7526 1.3353 1.3090 6.7873 1.3309 8.4362 1.2551 1.0389 2.8892 1.0795 2.6909 1.0657 7.1725 10.8100 6.8935 7.2990 1.0556 1.0367 1.1087 1.0989 1.0916 1.1021 1.0893 1.0920 1.0969 1.0942 1.0661 0.0006 0.0022 0.0038 0.0069 0.0215 0.0269 0.0333 0.0847 0.1547 0.1256 0.0977 0.1426 0.0734 0.0861 0.3077 0.7431 0.4389 0.0838 1.4576 0.4118 0.5047 0.5104 0.3964 1.1543 2.5796 1.4430 1.2330 1.6345 1.5537 0.6222 2.4644 1.3307 1.8972 0.6027 0.4204 1.4215 0.6504 0.6481 0.7836 2.3005 0.7302 4.9585 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