Gaussian 09 GINC-KIMIK2025 CBGUSER 000293148 EM64L-G09RevD.01 24-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 249.62989999999985 0 1 AuxInfo=1/0/N:10,11,13,14,15,16,7,9,12,8,1,6,3,4,5,2/E:(1,2)(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28ClSO1O1O1NCC3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s2;s2;;;s3s6s7;s6;s7;s7;s2;s9;s9;s12s13;s12s14;s7;s10;s10;s10;s11;s11;s11;s6;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21092.inp" -scrdir="/scratch/" chk=000293148.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 000293148 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 6 6 6 7 7 7 7 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 2 4 5 12 8 8 9 24 8 10 11 17 13 14 18 19 20 21 22 23 15 16 15 25 16 26 27 28 2.124 1.4291 1.4301 1.6962 1.2083 1.4323 1.4162 1.0248 1.535 1.5277 1.529 1.1191 1.4188 1.411 1.0968 1.0962 1.1011 1.0978 1.0957 1.0998 1.4047 1.4056 1.3879 1.0877 1.3883 1.0979 1.098 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 5 8 8 9 8 8 8 10 10 11 3 3 6 6 6 13 7 7 7 18 18 19 7 7 7 21 21 22 2 2 15 9 9 15 9 9 16 12 12 13 12 12 14 2 2 2 2 2 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 12 5 12 12 9 24 24 10 11 17 11 17 17 6 7 7 13 14 14 18 19 20 19 20 20 21 22 23 22 23 23 15 16 16 15 25 25 16 26 26 13 27 27 14 28 28 104.4435 104.1865 99.316 122.0023 111.9871 111.6257 126.4665 117.8043 115.7252 108.5464 107.8673 110.7339 112.1232 108.4252 109.1565 121.3147 125.3853 113.2958 117.3967 122.696 119.9072 111.8697 111.3574 111.4581 107.6635 106.8702 107.3722 110.9579 112.3489 111.6134 107.4377 106.724 107.4799 120.1392 120.3616 119.4984 119.5721 120.772 119.6557 119.618 120.2629 120.119 120.6527 119.8376 119.509 120.7506 119.8599 119.3889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 5 5 9 9 24 24 8 8 24 24 10 10 11 11 17 17 8 8 8 11 11 11 17 17 17 8 8 8 10 10 10 17 17 17 6 6 14 14 6 6 13 13 2 2 16 16 2 2 15 15 9 9 25 25 9 9 26 26 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 12 12 8 8 8 8 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 15 16 15 16 15 16 3 7 3 7 13 14 13 14 3 6 3 6 3 6 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 15 25 15 25 16 26 16 26 13 27 13 27 14 28 14 28 12 27 12 27 12 28 12 28 -88.4434 91.2306 161.7517 -18.5744 20.9587 -159.3674 0.6678 179.9618 -178.5653 0.7287 -178.9013 1.2006 0.3458 -179.5523 -36.1131 144.6267 85.5894 -93.6708 -155.0252 25.7146 -65.1355 174.3323 54.4531 175.8042 55.2721 -64.6072 55.2202 -65.3119 174.8088 -179.0943 60.6121 -60.1994 -59.6354 -179.929 59.2596 60.5241 -59.7695 179.419 -179.5733 0.2534 0.3278 -179.8455 179.5228 -0.3535 -0.3728 179.7508 179.6362 -0.654 -0.0406 179.6692 -179.6812 0.5991 -0.0052 -179.7249 -0.1209 -179.8317 -179.9495 0.3397 0.2121 179.9332 -179.9113 -0.1903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 8256 NPrTT= 40840 LenC2= 6945 LenP2D= 22100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.19D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00383 0.00397 0.00876 0.01363 0.01380 0.01570 0.01838 0.01915 0.01946 0.02047 0.02052 0.02106 0.02154 0.02161 0.02226 0.03664 0.04350 0.05015 0.05507 0.05528 0.05572 0.05708 0.05722 0.10053 0.13103 0.13885 0.15688 0.15939 0.15994 0.15998 0.16001 0.16002 0.16017 0.16018 0.16035 0.16062 0.16187 0.16419 0.17429 0.21952 0.22740 0.23217 0.23506 0.24583 0.24810 0.25001 0.25084 0.25091 0.25428 0.28930 0.29416 0.29576 0.30241 0.31935 0.33590 0.33745 0.33814 0.33867 0.33912 0.33983 0.34076 0.34154 0.34334 0.35044 0.37515 0.40306 0.41070 0.42077 0.43597 0.44105 0.44282 0.45950 0.48027 0.56697 0.57534 1.00436 1.05646 RFO step: Lambda=-1.20747786D-07. 1 2 0.00141264 0.00000086 0.00000057 0.00000013 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 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 4.59398 3.05814 3.05999 3.52372 2.38797 2.65910 2.67253 1.93356 2.90452 2.92953 2.93227 2.09775 2.69445 2.69343 2.08803 2.08717 2.08560 2.08716 2.08838 2.08579 2.65725 2.65448 2.65347 2.07205 2.66026 2.06190 2.06708 2.06795 1.87017 1.85784 1.74979 2.12529 1.91286 1.90918 2.24655 2.01650 2.02012 1.90725 1.90436 1.91649 1.93839 1.89940 1.89790 2.14652 2.13384 2.00281 2.04730 2.14142 2.09447 1.95182 1.92130 1.91604 1.88998 1.88755 1.89593 1.92047 1.95280 1.91674 1.88932 1.89477 1.88847 2.05613 2.06816 2.15889 2.10671 2.09630 2.08017 2.08846 2.08323 2.11149 2.05079 2.11314 2.11908 2.06682 2.10842 2.10776 -1.52375 1.61404 2.79608 -0.34932 0.42464 -2.72075 -0.00357 3.13218 -3.14006 -0.00431 -3.13105 0.00920 0.00543 -3.13750 -1.01425 2.13313 1.10823 -2.02757 -3.09640 0.05098 -1.08053 3.10089 1.01463 3.10088 0.99911 -1.08714 1.01216 -1.08961 3.10732 -3.10661 1.07555 -1.02188 -1.00312 -3.10414 1.08161 1.08649 -1.01453 -3.11196 -3.13510 0.00334 0.00779 -3.13695 3.13320 -0.00542 -0.00976 3.13480 -3.12519 -0.00333 0.02042 -3.14091 3.12301 0.00228 -0.02262 3.13983 -0.01251 -3.13429 3.13220 0.01042 0.01657 3.13731 -3.12804 -0.00730 0.00002 0.00003 0.00003 0.00009 -0.00015 0.00000 0.00003 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00005 0.00003 -0.00012 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00043 -0.00009 -0.00009 0.00063 -0.00015 0.00002 0.00005 -0.00003 -0.00006 -0.00010 -0.00007 -0.00005 0.00001 -0.00003 0.00004 0.00004 0.00004 0.00003 0.00002 0.00007 -0.00006 -0.00004 0.00009 0.00001 0.00009 -0.00001 -0.00002 -0.00002 0.00004 -0.00009 -0.00037 0.00024 -0.00003 0.00008 -0.00012 0.00012 0.00001 0.00001 -0.00006 0.00000 -0.00004 0.00007 0.00002 0.00003 -0.00010 0.00006 -0.00003 -0.00007 0.00009 -0.00004 0.00010 0.00001 -0.00004 0.00000 -0.00003 -0.00001 -0.00001 0.00012 -0.00001 -0.00011 0.00001 -0.00010 -0.00014 0.00025 -0.00003 0.00002 0.00001 -0.00001 -0.00005 0.00006 -0.00013 0.00013 0.00001 -0.00016 0.00008 0.00007 0.00118 0.00114 0.00132 0.00127 0.00094 0.00089 0.00044 -0.00002 0.00023 -0.00024 -0.00092 -0.00061 -0.00070 -0.00040 -0.00093 -0.00048 -0.00101 -0.00056 -0.00103 -0.00057 -0.00020 -0.00019 -0.00022 -0.00011 -0.00010 -0.00012 -0.00016 -0.00015 -0.00017 -0.00014 -0.00012 -0.00021 -0.00019 -0.00016 -0.00026 -0.00011 -0.00009 -0.00018 0.00006 0.00002 -0.00024 -0.00028 -0.00019 -0.00003 0.00012 0.00029 -0.00010 -0.00001 -0.00005 0.00004 -0.00002 -0.00002 -0.00007 -0.00007 0.00020 0.00012 0.00024 0.00015 0.00003 0.00003 -0.00014 -0.00014 0.00013 0.00006 0.00005 0.00019 -0.00004 -0.00003 0.00006 0.00000 0.00010 0.00003 0.00006 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00003 -0.00001 -0.00005 -0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00022 0.00005 -0.00032 -0.00012 0.00002 0.00010 0.00003 -0.00004 0.00001 0.00009 -0.00005 0.00008 0.00001 -0.00003 -0.00010 0.00000 -0.00005 0.00005 -0.00002 0.00002 0.00000 0.00009 -0.00003 -0.00003 -0.00004 0.00004 -0.00004 0.00011 0.00004 -0.00013 -0.00003 0.00004 -0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00088 0.00092 0.00077 0.00081 0.00083 0.00087 -0.00027 -0.00006 -0.00020 0.00001 0.00044 -0.00015 0.00037 -0.00022 -0.00080 -0.00101 -0.00076 -0.00097 -0.00086 -0.00107 -0.00027 -0.00026 -0.00018 -0.00027 -0.00026 -0.00018 -0.00014 -0.00013 -0.00005 -0.00042 -0.00048 -0.00039 -0.00033 -0.00039 -0.00030 -0.00043 -0.00049 -0.00040 -0.00023 -0.00030 0.00034 0.00027 0.00044 0.00021 -0.00016 -0.00039 0.00012 -0.00012 0.00008 -0.00017 0.00006 0.00000 0.00010 0.00004 -0.00029 -0.00005 -0.00023 0.00001 -0.00006 0.00000 0.00018 0.00024 0.00055 -0.00004 -0.00004 0.00082 -0.00019 -0.00001 0.00011 -0.00003 0.00004 -0.00007 -0.00001 -0.00006 -0.00001 -0.00003 0.00004 0.00002 0.00002 0.00006 0.00001 0.00002 -0.00009 -0.00008 0.00009 0.00000 0.00010 0.00000 -0.00002 -0.00002 0.00026 -0.00004 -0.00069 0.00012 -0.00001 0.00019 -0.00009 0.00007 0.00002 0.00010 -0.00011 0.00007 -0.00003 0.00004 -0.00007 0.00003 -0.00014 0.00011 -0.00004 -0.00004 0.00009 0.00005 0.00007 -0.00003 -0.00007 0.00005 -0.00007 0.00009 0.00004 -0.00001 -0.00004 -0.00008 -0.00001 -0.00012 -0.00017 0.00029 -0.00003 0.00002 0.00001 -0.00001 -0.00003 0.00005 -0.00016 0.00016 0.00000 -0.00017 0.00007 0.00011 0.00206 0.00206 0.00209 0.00209 0.00177 0.00177 0.00017 -0.00008 0.00002 -0.00022 -0.00048 -0.00076 -0.00033 -0.00061 -0.00173 -0.00149 -0.00177 -0.00153 -0.00189 -0.00164 -0.00047 -0.00045 -0.00040 -0.00037 -0.00036 -0.00030 -0.00029 -0.00028 -0.00022 -0.00056 -0.00059 -0.00060 -0.00052 -0.00056 -0.00056 -0.00053 -0.00057 -0.00058 -0.00017 -0.00028 0.00010 0.00000 0.00025 0.00019 -0.00004 -0.00011 0.00002 -0.00013 0.00003 -0.00013 0.00004 -0.00002 0.00003 -0.00002 -0.00009 0.00007 0.00001 0.00017 -0.00003 0.00003 0.00004 0.00009 4.59453 3.05810 3.05995 3.52454 2.38778 2.65909 2.67265 1.93353 2.90456 2.92946 2.93225 2.09769 2.69444 2.69340 2.08807 2.08719 2.08561 2.08721 2.08839 2.08580 2.65716 2.65439 2.65356 2.07206 2.66035 2.06189 2.06707 2.06793 1.87043 1.85780 1.74910 2.12541 1.91285 1.90937 2.24646 2.01657 2.02014 1.90736 1.90424 1.91656 1.93836 1.89945 1.89782 2.14655 2.13370 2.00292 2.04725 2.14138 2.09455 1.95187 1.92137 1.91601 1.88990 1.88759 1.89586 1.92056 1.95284 1.91673 1.88928 1.89469 1.88846 2.05601 2.06799 2.15917 2.10668 2.09633 2.08018 2.08845 2.08319 2.11154 2.05064 2.11330 2.11908 2.06664 2.10849 2.10786 -1.52169 1.61610 2.79816 -0.34724 0.42641 -2.71899 -0.00340 3.13211 -3.14004 -0.00453 -3.13153 0.00844 0.00510 -3.13811 -1.01598 2.13165 1.10645 -2.02910 -3.09829 0.04934 -1.08100 3.10043 1.01424 3.10050 0.99875 -1.08745 1.01187 -1.08989 3.10710 -3.10717 1.07496 -1.02247 -1.00364 -3.10470 1.08105 1.08596 -1.01510 -3.11253 -3.13528 0.00306 0.00789 -3.13695 3.13345 -0.00524 -0.00981 3.13469 -3.12516 -0.00347 0.02045 -3.14104 3.12305 0.00226 -0.02259 3.13981 -0.01260 -3.13423 3.13221 0.01059 0.01655 3.13734 -3.12800 -0.00720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000021 0.004950 0.001413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.805071e-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 1 2 2 2 3 6 6 6 7 7 7 7 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 2 4 5 12 8 8 9 24 8 10 11 17 13 14 18 19 20 21 22 23 15 16 15 25 16 26 27 28 2.431 1.6183 1.6193 1.8647 1.2637 1.4071 1.4142 1.0232 1.537 1.5502 1.5517 1.1101 1.4258 1.4253 1.1049 1.1045 1.1036 1.1045 1.1051 1.1038 1.4062 1.4047 1.4042 1.0965 1.4077 1.0911 1.0939 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 1 4 4 5 8 8 9 8 8 8 10 10 11 3 3 6 6 6 13 7 7 7 18 18 19 7 7 7 21 21 22 2 2 15 9 9 15 9 9 16 12 12 13 12 12 14 2 2 2 2 2 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 12 5 12 12 9 24 24 10 11 17 11 17 17 6 7 7 13 14 14 18 19 20 19 20 20 21 22 23 22 23 23 15 16 16 15 25 25 16 26 26 13 27 27 14 28 28 107.1527 106.4464 100.2559 121.7704 109.5987 109.3879 128.718 115.5369 115.7446 109.2775 109.1117 109.8066 111.0618 108.8279 108.7415 122.9864 122.2601 114.7527 117.3015 122.6943 120.0041 111.8309 110.0827 109.7812 108.2877 108.1486 108.6287 110.0345 111.8874 109.8211 108.2499 108.5623 108.2014 117.8075 118.4968 123.6953 120.7056 120.1094 119.1848 119.6602 119.3601 120.9794 117.5017 121.0739 121.4144 118.42 120.8035 120.7656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 5 5 9 9 24 24 8 8 24 24 10 10 11 11 17 17 8 8 8 11 11 11 17 17 17 8 8 8 10 10 10 17 17 17 6 6 14 14 6 6 13 13 2 2 16 16 2 2 15 15 9 9 25 25 9 9 26 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 12 12 12 12 12 12 8 8 8 8 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 15 16 15 16 15 16 3 7 3 7 13 14 13 14 3 6 3 6 3 6 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 15 25 15 25 16 26 16 26 13 27 13 27 14 28 14 28 12 27 12 27 12 28 12 -87.3042 92.4779 160.2033 -20.0146 24.3303 -155.8876 -0.2044 179.4609 -179.9123 -0.247 -179.3961 0.5272 0.3113 -179.7655 -58.1125 122.2195 63.4968 -116.1713 -177.4109 2.9211 -61.9096 177.6678 58.1343 177.6673 57.2447 -62.2888 57.9927 -62.4299 178.0366 -177.9959 61.6246 -58.5492 -57.4748 -177.8542 61.9719 62.2513 -58.1281 -178.302 -179.6282 0.1914 0.4464 -179.734 179.5193 -0.3106 -0.5595 179.6106 -179.06 -0.1909 1.1702 -179.9607 178.9355 0.1307 -1.2962 179.899 -0.7169 -179.5818 179.4618 0.5969 0.9496 179.7548 -179.2233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.62989999999985 AuxInfo=1/0/N:10,11,13,14,15,16,7,9,12,8,1,6,3,4,5,2/E:(1,2)(3,4)(5,6)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28ClSO1O1O1NCC3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s2;s2;;;s3s6s7;s6;s7;s7;s2;s9;s9;s12s13;s12s14;s7;s10;s10;s10;s11;s11;s11;s6;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.124017 0.000000 7.426383 6.777300 0.000000 2.840423 1.429102 7.024031 0.000000 2.836496 1.430149 7.755618 2.500785 0.000000 6.589330 5.915540 2.304414 6.600080 6.568342 0.000000 8.905204 8.319641 2.442126 8.865863 9.033496 2.479209 0.000000 7.537444 6.899197 1.208277 7.370986 7.710396 1.432293 1.534956 0.000000 5.271216 4.500535 2.904008 5.208382 5.202140 1.416230 3.846655 2.543306 0.000000 9.650501 9.266507 2.857322 9.706643 10.119030 3.691843 1.527684 2.486287 4.937973 0.000000 9.796793 8.916230 3.190300 9.400655 9.532685 3.271260 1.529017 2.476722 4.550073 2.535956 0.000000 2.924880 1.696188 5.200256 2.595088 2.590444 4.219542 6.629503 5.228876 2.804369 7.612547 7.250104 0.000000 4.776069 3.983104 4.304486 5.005777 4.343353 2.422365 4.872606 3.787274 1.418789 6.079150 5.492029 2.426401 0.000000 4.806095 3.986883 2.791831 4.351258 4.998865 2.481013 4.540708 3.030008 1.410979 5.369233 5.230796 2.428697 2.449508 0.000000 3.642478 2.691299 5.259351 3.861744 2.967062 3.696724 6.175086 4.962291 2.425430 7.314496 6.774732 1.404744 1.387869 2.807293 0.000000 3.679485 2.694991 4.125212 2.972158 3.855294 3.734358 5.918768 4.416251 2.419582 6.741106 6.566618 1.405608 2.804600 1.388286 2.427662 0.000000 8.904585 8.439183 3.294904 9.146676 9.037721 2.565739 1.119124 2.196550 3.964606 2.160322 2.171028 6.749226 4.729525 4.916556 6.092511 6.237182 0.000000 9.272091 9.128673 3.101946 9.604987 10.025633 3.825987 2.187475 2.790367 4.956149 1.096792 3.496937 7.513525 6.057873 5.348923 7.239533 6.662541 2.484816 0.000000 10.679153 10.291438 3.905519 10.765200 11.092684 4.572251 2.180688 3.456879 5.893453 1.096249 2.768530 8.622148 6.953260 6.417548 8.239446 7.796534 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74387 1.22398 0.97428 1.01275 1.08447 0.92306 1.80102 1.80084 1.78616 0.22806 0.22784 0.22911 0.89452 0.89477 0.70229 0.98601 0.96997 0.64491 0.74093 1.22753 0.97521 1.00648 1.14216 0.51873 1.80127 1.80087 1.79885 0.20755 0.20727 0.20910 0.77358 0.76027 0.72292 0.43310 0.23160 0.54801 1.13242 0.85924 0.97167 0.83536 1.31692 1.08446 1.02073 0.41913 0.20512 0.34944 1.13255 0.85899 0.96485 1.00743 1.24373 1.04661 1.11704 0.44051 0.31011 0.36041 1.13255 0.85899 0.96422 1.00745 1.19443 1.02710 1.18609 0.40504 0.29031 0.41950 1.15918 0.83106 0.82406 0.76583 0.96309 0.99544 1.14718 0.12987 0.19736 0.47304 1.17429 0.81410 0.72472 0.58650 0.85522 0.89617 0.88492 0.08071 0.12229 0.07861 1.17456 0.81394 0.79366 0.26178 0.90442 0.84543 0.73304 0.05532 0.04552 0.14076 1.17442 0.81403 0.77203 0.30372 0.82832 0.94984 0.78749 -0.09988 -0.20713 0.16619 1.17421 0.81434 0.72509 0.69165 0.90117 0.90004 0.92316 0.18812 0.16332 0.21910 1.17422 0.81432 0.72699 0.68229 0.92000 0.92914 0.87250 0.21707 0.22413 0.12797 1.17415 0.81393 0.74490 0.54541 0.84559 0.95428 0.90111 -0.12950 0.05551 0.26829 1.17430 0.81408 0.74798 0.54616 0.91974 0.92013 0.80603 0.11018 0.15025 0.24641 1.17431 0.81405 0.75162 0.55333 0.93903 0.92588 0.77803 0.02836 0.11864 0.21708 1.17437 0.81403 0.75483 0.53019 0.94105 0.92284 0.75439 0.01215 0.08705 0.17983 1.17438 0.81397 0.75370 0.56264 0.92795 0.93726 0.74957 -0.04559 0.13668 0.20033 0.51197 0.27226 0.51340 0.26017 0.51336 0.26478 0.50766 0.24376 0.51233 0.25472 0.51488 0.26716 0.50972 0.24721 0.49525 0.19476 0.51689 0.23925 0.49911 0.18072 0.50766 0.21518 0.50703 0.21419 -8.7779 3.9703 -0.8131 9.6683 -129.4392 -106.9007 -113.0294 -6.3891 1.4751 -1.6459 -12.9827 9.5557 3.4270 -6.3891 1.4751 -1.6459 -389.8418 28.9010 35.4972 -61.4547 33.3331 -0.0050 -64.6963 6.0936 2.1487 -0.8958 -8558.0512 -630.8125 -533.3199 32.1873 126.9769 86.3933 -37.1775 165.6853 -17.8057 -1561.9387 -1492.4072 -205.3116 -0.7041 38.6412 48.9350 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 0 249.62989999999985 AuxInfo=1/0/N:10,11,13,14,15,16,7,9,12,8,6,3,4,5,2;1/E:(1,2)(3,4)(5,6)(13,14);/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1,14.1,15.3;/rA:28Cl0S3O1O1O1NCC3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;;;s3s6s7;s6;s7;s7;s2;s9;s9;s12s13;s12s14;s7;s10;s10;s10;s11;s11;s11;s6;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.431027 0.000000 7.852521 7.014516 0.000000 3.293823 1.618296 7.261410 0.000000 3.280388 1.619279 8.062104 2.828496 0.000000 6.930232 6.059034 2.347989 6.790252 6.750420 0.000000 9.255806 8.481580 2.456141 9.065841 9.219125 2.480631 0.000000 7.895451 7.063014 1.263660 7.567894 7.914974 1.407136 1.537005 0.000000 5.624766 4.646305 2.980034 5.407805 5.399581 1.414243 3.855108 2.543540 0.000000 9.794106 9.341772 3.007909 9.892879 10.214005 3.567504 1.550242 2.517721 4.837200 0.000000 10.336851 9.279013 3.047806 9.713645 9.974068 3.517713 1.551688 2.516315 4.784477 2.557329 0.000000 3.316788 1.864674 5.274782 2.849610 2.846708 4.194665 6.621407 5.222147 2.781679 7.511313 7.454429 0.000000 5.104753 4.114821 4.383826 5.228506 4.506206 2.425473 4.867093 3.779628 1.425841 5.895178 5.815343 2.402589 0.000000 5.172084 4.130718 2.884828 4.517317 5.227987 2.491823 4.580295 3.065977 1.425302 5.390235 5.365840 2.416022 2.469214 0.000000 3.963923 2.810807 5.379366 4.101743 3.125773 3.723410 6.199962 4.991697 2.459537 7.178930 7.103910 1.406154 1.404155 2.855723 0.000000 4.038454 2.819492 4.238846 3.127880 4.091333 3.762031 5.974896 4.470143 2.449299 6.767270 6.738838 1.404688 2.834992 1.407748 2.478309 0.000000 9.284808 8.540570 3.340421 9.299818 9.112735 2.513877 1.110079 2.179664 3.917832 2.178596 2.178735 6.681662 4.640091 4.928215 6.034502 6.257932 0.000000 9.253161 9.053993 3.339181 9.701341 9.938749 3.556609 2.213165 2.801673 4.705120 1.104936 3.530020 7.261368 5.655788 5.297201 6.893599 6.599244 2.528465 0.000000 10.821090 10.366042 4.028633 10.954255 11.173301 4.464121 2.190662 3.482389 5.801620 1.104484 2.780871 8.521997 6.772106 6.443332 8.101855 7.827226 2.530787 1.790713 0.000000 9.922380 9.461313 2.734421 9.841550 10.465756 4.007607 2.186171 2.739194 5.133564 1.103649 2.816735 7.677629 6.348882 5.401466 7.543192 6.760487 3.093708 1.788465 1.793511 0.000000 11.311852 10.308576 4.059370 10.792618 10.953542 4.423279 2.191313 3.481213 5.756689 2.782341 1.104475 8.470918 6.701095 6.422584 8.033940 7.802204 2.528870 3.795798 2.548545 3.149955 0.000000 10.216265 8.940779 3.398678 9.382807 9.509446 3.469680 2.215297 2.798346 4.610407 3.530399 1.105124 7.158415 5.511303 5.252567 6.757813 6.547108 2.530249 4.395716 3.795988 3.838973 1.790432 0.000000 10.476913 9.402727 2.783165 9.661679 10.230452 3.965934 2.188033 2.741284 5.087002 2.815129 1.103751 7.625393 6.277138 5.381216 7.474537 6.736172 3.094470 3.838519 3.144082 2.624353 1.792840 1.789297 0.000000 7.357559 6.533672 3.219544 7.431105 7.024243 1.023199 2.536193 2.065992 2.074633 3.681716 3.607948 4.701396 2.536306 3.377645 3.937744 4.523751 2.112836 3.625301 4.402618 4.361991 4.339248 3.495821 4.301352 0.000000 5.844221 4.972957 4.898205 6.200811 5.100572 2.642602 4.830171 4.046581 2.191775 5.896134 5.798112 3.399774 1.096484 3.463161 2.162282 3.931474 4.359010 5.639208 6.646958 6.519303 6.558066 5.461791 6.432245 2.303365 0.000000 5.952145 4.999505 2.160485 5.124167 6.201485 2.734672 4.292040 2.766392 2.178758 4.956893 4.960071 3.416285 3.453080 1.091109 3.946660 2.180260 4.872382 4.974443 6.029720 4.766269 6.032584 4.977600 4.774272 3.741649 4.358574 0.000000 3.962774 2.928601 6.421941 4.423795 2.688523 4.607993 7.046255 5.942336 3.459191 8.044355 7.954761 2.182104 2.183874 3.949353 1.093854 3.463546 6.753752 7.716824 8.915932 8.488331 8.833385 7.554897 8.405726 4.642454 2.509107 5.040358 0.000000 4.088850 2.939025 4.689572 2.677206 4.409958 4.665535 6.699205 5.164442 3.448400 7.393962 7.379021 2.178307 3.929065 2.180667 3.462298 1.094312 7.105362 7.253465 8.477232 7.240423 8.464123 7.225003 7.229668 5.504176 5.025540 2.529160 4.355719 0.000000 1.1394900 0.1433201 0.1426226 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= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 40840 LenC2= 6859 LenP2D= 21715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.23D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1524.93191301880 -1524.46403452021 0.467878498592 -1525.02124991843 -0.557215398222 -1522.63960882269 2.381641095740 -1525.49121520963 -2.851606386936 -1525.52784005675 -0.036624847125 -1525.57868280650 -0.050842749750 -1525.58232623807 -0.003643431572 -1525.58390334533 -0.001577107256 -1525.58411867735 -0.000215332017 -1525.58415237105 -0.000033693705 -1525.58415706295 -0.000004691899 -1525.58412084084 0.000036222114 -1525.58412085400 -0.000000013158 -1525.58412087211 -0.000000018116 -1525.58412103421 -0.000000162100 -1525.58412105113 -0.000000016916 -1525.58412105148 -0.000000000353 -1525.58412105160 -0.000000000120 -1525.58412105159 0.000000000011 -1525.58412105161 -0.000000000025 -1525.58412105 21 1.522107083282e+03 -6.239493759332e+03 1.870233633343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.45350919e+00 1.56205180e+00 -3.19887308e-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 17 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.016116336 -0.018519646 -0.074395390 -0.082414594 -0.002611916 -0.074439173 0.005231516 -0.071231714 0.020791127 0.044449071 -0.170751467 0.112731870 0.096325812 0.181438277 0.036132131 -0.000785190 -0.003960228 0.001503135 0.003456755 0.000475025 -0.007658693 0.001713805 0.077761795 -0.025244664 -0.014233589 0.008466898 -0.002246470 -0.006072658 -0.006933027 -0.001895883 -0.006863248 0.003079737 0.009079836 -0.073007029 0.008821567 0.000176561 -0.003527194 -0.004356331 0.001405774 -0.008986552 -0.012019491 0.003161922 0.014191259 0.012746339 -0.002965574 0.013001441 -0.011004048 0.002709772 0.002511796 -0.004297176 0.004678839 0.002188552 -0.000695795 -0.004959708 -0.004877955 0.003531271 -0.000225857 0.001600271 -0.000546443 0.002555659 -0.004271461 0.002152023 -0.001887519 0.004107001 0.004651183 0.002478781 0.001196914 -0.003905327 0.000769861 -0.001787889 -0.002722173 -0.000124014 -0.002471095 0.004575407 -0.001183982 0.003350415 0.005618064 -0.001077080 -0.000135418 -0.001667116 0.000520442 -0.000007072 0.001904311 -0.000391703 0.181438277 0.038619938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1525.68184602147 -1525.68189048148 -0.000044460013 -1525.68184597156 0.000044509925 -1525.68188954801 -0.000043576449 -1525.68189242695 -0.000002878945 -1525.68189266372 -0.000000236769 -1525.68189274065 -0.000000076929 -1525.68189274236 -0.000000001704 -1525.68189274239 -0.000000000037 -1525.68189274240 -0.000000000012 -1525.68189274 10 1.520133683808e+03 -6.125519509186e+03 1.814868992460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.684304 -88.321796 -18.809933 -18.809391 -18.771501 -14.081769 -10.036554 -10.003613 -9.988613 -9.963868 -9.959961 -9.958133 -9.945964 -9.945185 -9.908985 -9.907432 -9.161614 -7.913683 -6.987445 -6.974215 -6.974164 -5.934006 -5.931621 -5.930364 -1.007179 -0.986279 -0.921368 -0.902683 -0.829346 -0.760411 -0.740206 -0.730099 -0.716117 -0.664684 -0.638868 -0.618020 -0.605700 -0.566566 -0.549274 -0.525620 -0.492200 -0.476263 -0.455189 -0.446854 -0.439521 -0.427476 -0.425682 -0.422809 -0.415988 -0.398805 -0.386732 -0.386173 -0.363012 -0.355831 -0.352183 -0.342208 -0.326677 -0.321080 -0.308303 -0.289104 -0.286674 -0.277742 -0.277361 -0.274012 -0.260274 -0.254594 -0.240378 -0.235858 -0.183626 -0.106728 -0.084186 -0.071165 -0.036494 -0.019310 -0.011202 0.015972 0.061326 0.066853 0.078962 0.094733 0.096041 0.099193 0.116926 0.124428 0.130354 0.136584 0.146089 0.151811 0.159451 0.165686 0.170126 0.184979 0.198739 0.199271 0.224520 0.234135 0.235197 0.249536 0.254811 0.267812 0.277687 0.280583 0.291964 0.295894 0.308403 0.311972 0.318416 0.322639 0.328572 0.337946 0.341843 0.355696 0.363294 0.367817 0.376489 0.385880 0.386390 0.404195 0.413557 0.417309 0.419607 0.446636 0.458919 0.479211 0.490340 0.500575 0.507462 0.522936 0.569123 0.577453 0.583235 0.589934 0.600727 0.607633 0.617736 0.637020 0.648653 0.679708 0.695230 0.713879 0.715431 0.748094 0.753341 0.761039 0.772573 0.788177 0.792606 0.802993 0.813184 0.827669 0.864218 0.904123 0.908653 0.928417 0.930616 0.942490 0.949150 1.000981 1.009048 1.038696 1.045882 1.080571 1.082342 1.106052 1.120044 1.144594 1.164788 1.212623 1.253991 1.289733 1.321867 1.354991 1.390880 1.438120 1.445766 1.722811 5.018664 5.038007 5.058322 5.885004 5.888271 5.917074 7.271109 8.536927 22.243659 22.398691 22.498302 22.526589 22.558457 22.578840 22.598076 22.632588 22.668779 22.729543 31.461834 41.367773 41.390183 41.541300 191.502461 217.388127 137.017410 121.098080 29.118282 29.118362 29.116837 22.044468 15.957257 15.957044 15.953162 15.954644 15.954358 15.954538 15.958274 15.954177 15.957111 15.957102 21.399871 18.405909 20.481222 20.498769 20.498779 17.467429 17.473881 17.477746 2.654429 2.447740 2.882603 2.100988 1.617546 1.640054 1.949409 1.645930 2.741713 2.376202 1.352740 1.745089 1.849439 1.673597 1.551207 1.355431 2.030417 1.316089 1.584368 2.084978 1.338796 1.735931 1.247126 1.951346 1.141138 1.723972 1.924054 1.244754 1.103545 1.393886 1.170363 1.389384 1.245485 1.173369 1.664717 2.276837 2.176197 2.350458 2.184389 1.436023 2.248735 2.420359 1.786071 2.365226 3.054789 2.243912 1.415828 2.699573 2.236057 2.769224 2.912849 1.318067 1.854737 1.413996 1.195324 1.017741 1.714993 1.183158 1.232981 1.320376 1.416335 1.377489 1.537599 1.274329 1.363930 1.165681 0.965853 1.074920 1.371114 1.291857 1.431960 1.295065 1.465736 1.850096 1.755295 1.499574 1.618733 1.481078 1.406124 1.664199 1.534410 1.386144 1.926848 1.412937 1.897803 1.522706 1.491203 2.355842 2.039490 1.684356 2.307242 2.012173 2.507980 2.374090 2.191259 2.489432 2.262603 1.672106 2.476266 1.895702 2.344955 2.803005 2.704745 2.308729 3.002790 3.042848 2.291956 2.771245 2.430589 2.555189 2.133149 2.229460 2.766557 2.587548 3.055858 3.067466 2.371061 2.676263 2.695582 2.859667 2.745038 2.564343 2.647013 2.966641 2.931883 2.689457 2.645777 3.017855 2.930003 3.148459 2.979507 3.040060 2.932669 2.951484 3.041435 2.700354 2.851103 2.753732 2.586476 2.838438 2.562679 2.624834 2.646529 2.540534 2.819826 2.976756 4.142504 3.444520 3.454292 4.130289 4.044403 5.123999 13.857522 13.827003 13.886016 16.516009 16.518430 16.539590 29.714407 34.687660 57.408454 57.406233 57.410644 57.406583 57.404903 57.393471 57.397223 57.375850 57.397381 57.383759 80.072016 105.857977 105.855353 105.843423 495.283939 561.546363 1.520133683808D+03 PT2585.200S 2018-04-24T05:21:40.000+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 Cl S O O O N C C C C C C C C C C H H H H H H H H H H H H -0.127915 0.894574 -0.194480 -0.482217 -0.485689 -0.486111 -0.217533 0.231566 0.510961 -0.700212 -0.688632 -0.173663 -0.435270 -0.300324 -0.170727 -0.210893 0.215767 0.226421 0.221854 0.248576 0.232956 0.217964 0.243073 0.309982 0.243860 0.320168 0.277163 0.278779 0.00000 -14.08177 -10.03655 -10.00361 -9.98861 -9.96387 -9.95996 -9.95813 -9.94596 -9.94519 -9.90899 -9.90743 -9.16161 -7.91368 -6.98745 -6.97421 -6.97416 -5.93401 -5.93162 -5.93036 -1.00718 -0.98628 -0.92137 -0.90268 -0.82935 -0.76041 -0.74021 -0.73010 -0.71612 -0.66468 -0.63887 -0.61802 -0.60570 -0.56657 -0.54927 -0.52562 -0.49220 -0.47626 -0.45519 -0.44685 -0.43952 -0.42748 -0.42568 -0.42281 -0.41599 -0.39881 -0.38673 -0.38617 -0.36301 -0.35583 -0.35218 -0.34221 -0.32668 -0.32108 -0.30830 -0.28910 -0.28667 -0.27774 -0.27736 -0.27401 -0.26027 -0.25459 -0.24038 -0.23586 -0.18363 -0.10673 -0.08419 -0.07116 -0.03649 -0.01931 -0.01120 0.01597 0.06133 0.06685 0.07896 0.09473 0.09604 0.09919 0.11693 0.12443 0.13035 0.13658 0.14609 0.15181 0.15945 0.16569 0.17013 0.18498 0.19874 0.19927 0.22452 0.23414 0.23520 0.24954 0.25481 0.26781 0.27769 0.28058 0.29196 0.29589 0.30840 0.31197 0.31842 0.32264 0.32857 0.33795 0.34184 0.35570 0.36329 0.36782 0.37649 0.38588 0.38639 0.40419 0.41356 0.41731 0.41961 0.44664 0.45892 0.47921 0.49034 0.50057 0.50746 0.52294 0.56912 0.57745 0.58323 0.58993 0.60073 0.60763 0.61774 0.63702 0.64865 0.67971 0.69523 0.71388 0.71543 0.74809 0.75334 0.76104 0.77257 0.78818 0.79261 0.80299 0.81318 0.82767 0.86422 0.90412 0.90865 0.92842 0.93062 0.94249 0.94915 1.00098 1.00905 1.03870 1.04588 1.08057 1.08234 1.10605 1.12004 1.14459 1.16479 1.21262 1.25399 1.28973 1.32187 1.35499 1.39088 1.43812 1.44577 1.72281 5.01866 5.03801 5.05832 5.88500 5.88827 5.91707 7.27111 8.53693 22.24366 22.39869 22.49830 22.52659 22.55846 22.57884 22.59808 22.63259 22.66878 22.72954 31.46183 41.36777 41.39018 41.54130 191.50246 217.38813 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 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-0.34105 0.09137 2.92735 -1.38191 -0.58687 1.00488 2.00332 -1.61171 0.57136 0.67098 0.05096 -0.14513 -0.06569 -0.07912 -0.00587 0.00423 -0.18060 -0.05297 -0.03080 0.00618 0.10076 0.12052 0.01817 -0.02208 0.00170 0.00248 -0.01253 0.07869 -0.04456 -0.01556 0.01697 0.01833 -0.03569 -0.01314 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74388 1.22397 0.97441 1.01330 1.08517 0.94371 1.80140 1.79945 1.78479 0.22880 0.22895 0.23090 0.89085 0.86555 0.66505 1.02473 0.98581 0.72456 0.74108 1.22731 0.97832 1.00525 1.15320 0.62381 1.79753 1.79584 1.79693 0.20902 0.20830 0.21050 0.70856 0.69567 0.68020 0.45545 0.27096 0.54335 1.13252 0.85916 0.97433 0.86055 1.31962 1.03839 1.02081 0.44170 0.23554 0.35603 1.13292 0.85882 0.99027 1.01166 1.24459 1.00747 0.98929 0.48817 0.37417 0.36201 1.13291 0.85882 0.98958 1.01199 1.18984 0.87616 1.17582 0.45989 0.30559 0.46185 1.15917 0.83107 0.82642 0.75028 0.96820 1.01607 1.13044 0.12522 0.21847 0.43752 1.17433 0.81411 0.72459 0.59963 0.84972 0.89269 0.87721 0.08198 0.13511 0.07573 1.17460 0.81399 0.79310 0.27143 0.89659 0.82877 0.73505 0.06686 0.05283 0.13732 1.17442 0.81409 0.77068 0.30564 0.82347 0.92947 0.80802 -0.10584 -0.16327 0.13505 1.17425 0.81435 0.72603 0.69413 0.89942 0.90650 0.89820 0.19372 0.18170 0.18635 1.17426 0.81435 0.72627 0.69336 0.90279 0.93726 0.86304 0.19796 0.23296 0.13104 1.17443 0.81391 0.75022 0.61287 0.75484 0.93912 0.88492 -0.06399 0.03387 0.23396 1.17434 0.81410 0.74849 0.56053 0.91072 0.90557 0.81105 0.10500 0.15767 0.23804 1.17435 0.81406 0.75426 0.56108 0.92846 0.90802 0.78631 0.04308 0.13160 0.20925 1.17438 0.81406 0.75658 0.53582 0.93290 0.90707 0.77468 0.02506 0.08554 0.17525 1.17439 0.81401 0.75571 0.56348 0.91746 0.92117 0.77274 -0.03739 0.12834 0.19854 0.51799 0.27893 0.51070 0.26965 0.51002 0.26868 0.50679 0.24518 0.50995 0.26704 0.51082 0.27114 0.50703 0.24561 0.49499 0.19245 0.51291 0.24646 0.50095 0.17354 0.50614 0.20577 0.50563 0.20655 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 Cl S O O O N C C C C C C C C C C H H H H H H H H H H H H -0.215280 0.898728 -0.238641 -0.459364 -0.462449 -0.462855 -0.225082 0.229477 0.508272 -0.674671 -0.673283 -0.134140 -0.425512 -0.310466 -0.181356 -0.208446 0.203086 0.219645 0.221298 0.248027 0.223015 0.218041 0.247360 0.312557 0.240623 0.325508 0.288089 0.287819 0.00000 -3.54656800e+00 1.67492230e+00 -3.72397193e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.0145 4.2572 -0.9465 10.0140 -134.0541 -107.9633 -114.5949 -6.1982 4.8355 -2.9755 -15.1833 10.9075 4.2758 -6.1982 4.8355 -2.9755 -430.3282 32.4124 38.7562 -67.7727 41.1004 6.9822 -75.0552 12.4237 3.0805 -5.7151 -9141.5193 -647.2186 -691.5566 101.3414 290.0013 141.7841 -40.9092 263.0960 -13.1683 -1651.5905 -1636.3735 -227.4804 -4.3389 79.4313 71.9953 0 -1525.6818927 8.34E-9 3.532E-5 -11.2884366,8.1094667,3.1789698,-4.6082161,3.5950697,-2.212175 C01 [X(C10H12Cl1N1O3S1)] -3.546568 1.6749223 -0.3723972 @ -0.000023229 0.000017539 -0.000034486 0.000092275 0.000004001 0.000038531 -0.000033695 0.000138552 -0.000053133 0.000004198 -0.000026222 0.000021228 0.000016710 0.000023567 0.000022664 -0.000031850 0.000025043 -0.000000249 -0.000010464 -0.000029430 -0.000054501 0.000053842 -0.000136937 0.000039212 0.000045661 -0.000013768 0.000012134 0.000012972 0.000026866 0.000026431 0.000021444 -0.000008686 -0.000000180 -0.000144748 0.000005700 -0.000041810 -0.000030500 0.000006681 0.000014968 -0.000029256 0.000005667 -0.000015265 0.000054524 -0.000012191 -0.000015270 0.000047022 -0.000009993 0.000020240 -0.000007844 -0.000009302 0.000015388 -0.000000466 0.000014017 -0.000015984 -0.000005158 -0.000000509 -0.000006975 0.000001378 0.000000527 -0.000006550 -0.000015539 -0.000000800 0.000008828 -0.000003390 -0.000011316 0.000008430 -0.000010320 -0.000015714 -0.000003999 0.000004537 -0.000008515 0.000007361 -0.000000371 0.000004963 0.000010603 -0.000002729 0.000001587 -0.000004116 -0.000006479 0.000007971 0.000016398 0.000001477 0.000000702 -0.000009898 249.62989999999985 AuxInfo=1/0/N:10,11,13,14,15,16,7,9,12,8,6,3,4,5,2;1/E:(1,2)(3,4)(5,6)(13,14);/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1,14.1,15.3;/rA:28Cl0S3O1O1O1NCC3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;;;s3s6s7;s6;s7;s7;s2;s9;s9;s12s13;s12s14;s7;s10;s10;s10;s11;s11;s11;s6;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000293148 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H12ClNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.62989999999985 0 1 AuxInfo=1/0/N:10,11,13,14,15,16,7,9,12,8,6,3,4,5,2;1/E:(1,2)(3,4)(5,6)(13,14);/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1,14.1,15.3;/rA:28Cl0S3O1O1O1NCC3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;;;s3s6s7;s6;s7;s7;s2;s9;s9;s12s13;s12s14;s7;s10;s10;s10;s11;s11;s11;s6;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21814.inp" -scrdir="/scratch/" chk=000293148-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 000293148 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000236 0.000065 0.123705 0.030719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.444974e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1264.8349422971 200 456 200 68 68 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 28 28 28 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 0 249.62989999999985 AuxInfo=1/0/N:10,11,13,14,15,16,7,9,12,8,6,3,4,5,2;1/E:(1,2)(3,4)(5,6)(13,14);/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1,14.1,15.3;/rA:28Cl0S3O1O1O1NCC3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;;;s3s6s7;s6;s7;s7;s2;s9;s9;s12s13;s12s14;s7;s10;s10;s10;s11;s11;s11;s6;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.431027 0.000000 7.852522 7.014517 0.000000 3.293823 1.618296 7.261410 0.000000 3.280387 1.619278 8.062104 2.828496 0.000000 6.930232 6.059034 2.347989 6.790251 6.750419 0.000000 9.255806 8.481580 2.456140 9.065841 9.219125 2.480631 0.000000 7.895452 7.063015 1.263661 7.567894 7.914975 1.407136 1.537004 0.000000 5.624766 4.646305 2.980035 5.407804 5.399580 1.414243 3.855108 2.543541 0.000000 9.794106 9.341772 3.007909 9.892879 10.214005 3.567504 1.550242 2.517720 4.837200 0.000000 10.336851 9.279014 3.047806 9.713645 9.974068 3.517713 1.551688 2.516315 4.784477 2.557328 0.000000 3.316788 1.864675 5.274782 2.849610 2.846708 4.194665 6.621406 5.222147 2.781678 7.511313 7.454428 0.000000 5.104753 4.114822 4.383825 5.228506 4.506206 2.425472 4.867093 3.779628 1.425840 5.895178 5.815342 2.402588 0.000000 5.172085 4.130718 2.884828 4.517317 5.227987 2.491823 4.580294 3.065978 1.425302 5.390234 5.365840 2.416022 2.469213 0.000000 3.963923 2.810808 5.379367 4.101743 3.125772 3.723410 6.199962 4.991698 2.459537 7.178930 7.103910 1.406154 1.404155 2.855724 0.000000 4.038455 2.819493 4.238846 3.127880 4.091333 3.762030 5.974896 4.470143 2.449298 6.767269 6.738838 1.404689 2.834992 1.407748 2.478310 0.000000 9.284808 8.540571 3.340421 9.299817 9.112735 2.513877 1.110079 2.179663 3.917832 2.178596 2.178734 6.681661 4.640091 4.928215 6.034502 6.257932 0.000000 9.253162 9.053993 3.339181 9.701341 9.938749 3.556610 2.213165 2.801673 4.705121 1.104937 3.530020 7.261368 5.655788 5.297201 6.893600 6.599244 2.528465 0.000000 10.821091 10.366043 4.028633 10.954255 11.173301 4.464122 2.190663 3.482389 5.801621 1.104484 2.780871 8.521997 6.772106 6.443332 8.101856 7.827226 2.530787 1.790713 0.000000 9.922381 9.461314 2.734421 9.841550 10.465757 4.007608 2.186171 2.739194 5.133565 1.103649 2.816735 7.677629 6.348882 5.401466 7.543193 6.760487 3.093708 1.788465 1.793511 0.000000 11.311852 10.308576 4.059369 10.792617 10.953542 4.423279 2.191313 3.481212 5.756690 2.782342 1.104475 8.470917 6.701094 6.422583 8.033940 7.802203 2.528870 3.795799 2.548546 3.149955 0.000000 10.216264 8.940779 3.398678 9.382806 9.509445 3.469679 2.215297 2.798346 4.610407 3.530399 1.105124 7.158414 5.511302 5.252567 6.757812 6.547107 2.530249 4.395716 3.795988 3.838973 1.790432 0.000000 10.476913 9.402727 2.783164 9.661678 10.230452 3.965934 2.188033 2.741283 5.087002 2.815128 1.103751 7.625392 6.277138 5.381215 7.474537 6.736172 3.094470 3.838519 3.144082 2.624353 1.792840 1.789297 0.000000 7.357560 6.533673 3.219545 7.431105 7.024244 1.023199 2.536192 2.065992 2.074634 3.681716 3.607948 4.701396 2.536306 3.377646 3.937745 4.523751 2.112836 3.625301 4.402618 4.361991 4.339248 3.495820 4.301352 0.000000 5.844221 4.972958 4.898206 6.200811 5.100572 2.642603 4.830170 4.046582 2.191775 5.896134 5.798112 3.399774 1.096485 3.463162 2.162283 3.931475 4.359011 5.639208 6.646958 6.519304 6.558066 5.461791 6.432245 2.303366 0.000000 5.952146 4.999506 2.160485 5.124167 6.201485 2.734672 4.292040 2.766392 2.178758 4.956892 4.960071 3.416286 3.453080 1.091109 3.946661 2.180260 4.872381 4.974443 6.029720 4.766269 6.032584 4.977600 4.774271 3.741650 4.358575 0.000000 3.962774 2.928601 6.421942 4.423795 2.688523 4.607992 7.046254 5.942336 3.459191 8.044355 7.954761 2.182104 2.183875 3.949353 1.093854 3.463547 6.753752 7.716824 8.915933 8.488331 8.833385 7.554896 8.405726 4.642455 2.509107 5.040359 0.000000 4.088850 2.939025 4.689572 2.677206 4.409957 4.665535 6.699205 5.164442 3.448400 7.393962 7.379021 2.178307 3.929065 2.180667 3.462298 1.094312 7.105362 7.253465 8.477233 7.240424 8.464123 7.225003 7.229668 5.504177 5.025540 2.529161 4.355719 0.000000 C10H12ClNO3S 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 0 249.62989999999985 AuxInfo=1/0/N:10,11,13,14,15,16,7,9,12,8,6,3,4,5,2;1/E:(1,2)(3,4)(5,6)(13,14);/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1,14.1,15.3;/rA:28Cl0S3O1O1O1NCC3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2;;;s3s6s7;s6;s7;s7;s2;s9;s9;s12s13;s12s14;s7;s10;s10;s10;s11;s11;s11;s6;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1394902 0.1433201 0.1426226 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= 8256 NPrTT= 40840 LenC2= 6859 LenP2D= 21715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.23D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1524.99065239534 -1525.12470174886 -0.134049353524 -1524.81102793643 0.313673812430 -1523.08013865023 1.730889286201 -1523.08012599861 0.000012651620 -1518.99105994133 4.089066057279 -1514.73890277454 4.252157166790 -1521.03807035328 -6.299167578734 -1524.43959994738 -3.401529594104 -1525.05566879942 -0.616068852036 -1524.41092027181 0.644748527612 -1525.53996127343 -1.129041001625 -1525.63346406165 -0.093502788215 -1525.66766658437 -0.034202522719 -1525.67836463471 -0.010698050345 -1525.68138977507 -0.003025140359 -1525.68169818121 -0.000308406143 -1525.68181994593 -0.000121764714 -1525.68184627651 -0.000026330584 -1525.68185194883 -0.000005672319 -1525.68185275796 -0.000000809133 -1525.68185287053 -0.000000112565 -1525.68185291351 -0.000000042980 -1525.68185291692 -0.000000003410 -1525.68185291738 -0.000000000466 -1525.68185291753 -0.000000000149 -1525.68185291750 0.000000000035 -1525.68185291751 -0.000000000008 -1525.68185292 28 1.520133718591e+03 -6.125519548365e+03 1.814869034559e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083730. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.03D-14 1.15D-09 XBig12= 1.11D+03 2.32D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.03D-14 1.15D-09 XBig12= 6.11D+02 4.54D+00. 84 vectors produced by pass 2 Test12= 1.03D-14 1.15D-09 XBig12= 3.11D+00 5.42D-01. 84 vectors produced by pass 3 Test12= 1.03D-14 1.15D-09 XBig12= 5.17D-03 1.15D-02. 67 vectors produced by pass 4 Test12= 1.03D-14 1.15D-09 XBig12= 1.46D-06 1.23D-04. 13 vectors produced by pass 5 Test12= 1.03D-14 1.15D-09 XBig12= 1.08D-10 1.49D-06. 3 vectors produced by pass 6 Test12= 1.03D-14 1.15D-09 XBig12= 3.03D-14 2.74D-08. InvSVY: IOpt=1 It= 1 EMax= 1.29D-14 Solved reduced A of dimension 419 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.788 -3.016 136.156 -4.483 -9.527 133.032 518.990 3.484 378.642 -23.350 -29.816 375.640 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1515.100S 2018-04-24T05:28:06.000+02:00 -100.68430 -88.32179 -18.80993 -18.80939 -18.77150 -14.08177 -10.03655 -10.00362 -9.98861 -9.96387 -9.95996 -9.95813 -9.94597 -9.94518 -9.90899 -9.90743 -9.16162 -7.91368 -6.98745 -6.97422 -6.97416 -5.93400 -5.93162 -5.93036 -1.00718 -0.98628 -0.92137 -0.90268 -0.82935 -0.76041 -0.74021 -0.73010 -0.71612 -0.66468 -0.63887 -0.61802 -0.60570 -0.56657 -0.54927 -0.52562 -0.49220 -0.47626 -0.45519 -0.44685 -0.43952 -0.42748 -0.42568 -0.42281 -0.41599 -0.39881 -0.38673 -0.38617 -0.36301 -0.35583 -0.35218 -0.34221 -0.32668 -0.32108 -0.30830 -0.28911 -0.28667 -0.27774 -0.27736 -0.27401 -0.26026 -0.25458 -0.24038 -0.23586 -0.18363 -0.10673 -0.08419 -0.07116 -0.03649 -0.01931 -0.01119 0.01597 0.06133 0.06686 0.07896 0.09474 0.09605 0.09920 0.11692 0.12444 0.13036 0.13658 0.14610 0.15183 0.15945 0.16569 0.17013 0.18500 0.19877 0.19928 0.22453 0.23418 0.23520 0.24954 0.25482 0.26782 0.27771 0.28061 0.29197 0.29590 0.30843 0.31198 0.31840 0.32263 0.32857 0.33795 0.34186 0.35569 0.36330 0.36781 0.37649 0.38588 0.38639 0.40420 0.41356 0.41731 0.41962 0.44662 0.45891 0.47919 0.49033 0.50057 0.50745 0.52291 0.56912 0.57745 0.58323 0.58991 0.60072 0.60762 0.61772 0.63702 0.64864 0.67971 0.69519 0.71386 0.71539 0.74809 0.75331 0.76104 0.77257 0.78818 0.79260 0.80298 0.81316 0.82767 0.86421 0.90412 0.90868 0.92842 0.93062 0.94248 0.94916 1.00097 1.00909 1.03869 1.04593 1.08056 1.08234 1.10610 1.12004 1.14459 1.16481 1.21263 1.25403 1.28973 1.32187 1.35499 1.39089 1.43811 1.44575 1.72281 5.01867 5.03799 5.05833 5.88502 5.88824 5.91708 7.27112 8.53691 22.24366 22.39869 22.49830 22.52659 22.55846 22.57884 22.59808 22.63259 22.66878 22.72954 31.46183 41.36777 41.39018 41.54130 191.50246 217.38813 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 Cl S O O O N C C C C C C C C C C H H H H H H H H H H H H -0.215290 0.898731 -0.238703 -0.459366 -0.462454 -0.462979 -0.225272 0.229793 0.508247 -0.674557 -0.673363 -0.134134 -0.425431 -0.310530 -0.181373 -0.208444 0.203128 0.219627 0.221281 0.248009 0.223042 0.218058 0.247383 0.312575 0.240597 0.325524 0.288078 0.287824 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 Cl S O O O N C C C C C C C C C C -0.215290 0.898731 -0.238703 -0.459366 -0.462454 -0.150404 -0.022144 0.229793 0.508247 0.014360 0.015120 -0.134134 -0.184834 0.014993 0.106705 0.079381 0.00000 -3.57702857e+00 1.25429279e+00 -1.07412080e+00 2.97787946e+02 -3.01628736e+00 1.36156309e+02 -4.48299132e+00 -9.52722626e+00 1.33031549e+02 -6.8458 -4.4159 -0.0005 0.0005 0.0017 2.5150 24.9875 27.3121 36.4823 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8091 27.2483 36.4461 62.1523 80.4894 84.8484 147.3683 152.0478 179.2257 184.6759 204.2762 230.8592 238.5025 248.5947 283.3918 289.1179 322.1671 332.0852 376.0596 392.8488 412.8033 422.5302 456.4399 528.5023 608.8640 627.4842 659.1409 667.2259 716.4427 728.7925 803.5760 823.9172 827.6504 864.8028 867.5330 923.6194 925.8126 959.9009 961.8049 963.2536 978.2195 1003.2648 1047.5895 1095.0287 1104.3649 1124.8205 1132.5220 1180.9066 1188.0113 1268.7947 1283.6226 1294.1146 1341.8268 1370.9139 1376.6696 1395.4619 1412.7600 1462.2054 1471.6776 1472.1704 1477.4877 1491.8396 1495.9761 1586.7020 1594.8176 1631.0845 2968.9363 2987.1204 2988.9208 3082.8753 3086.9328 3095.9579 3101.2577 3133.0678 3164.7676 3171.2759 3195.9417 3523.7450 4.9272 5.3897 4.3101 4.8511 6.1408 8.0043 6.1708 5.3395 14.2213 6.3757 1.0468 9.4200 1.2992 4.4105 4.3023 2.9148 7.7895 6.5492 5.2960 4.4925 3.0417 6.3470 6.6354 2.9219 6.0768 5.9372 1.1949 3.2939 3.9966 4.5298 5.2398 16.3568 1.3872 1.4684 3.9682 1.1482 2.9208 3.0903 2.1568 1.4797 5.8114 1.3213 2.4276 1.5221 2.5310 1.3483 2.6947 1.7124 1.2222 2.0889 1.3714 1.3995 1.6629 3.2367 1.1860 1.2179 5.0974 1.0447 2.2703 1.0516 1.0551 1.0581 2.2575 6.7585 5.3788 4.7722 1.0829 1.0348 1.0364 1.1008 1.1000 1.1011 1.1004 1.0903 1.0914 1.0957 1.0957 1.0764 0.0016 0.0024 0.0034 0.0110 0.0234 0.0340 0.0790 0.0727 0.2691 0.1281 0.0257 0.2958 0.0435 0.1606 0.2036 0.1436 0.4763 0.4255 0.4413 0.4085 0.3054 0.6676 0.8145 0.4809 1.3273 1.3773 0.3059 0.8640 1.2087 1.4175 1.9935 6.5421 0.5599 0.6470 1.7596 0.5771 1.4750 1.6777 1.1755 0.8089 3.2764 0.7836 1.5697 1.0754 1.8187 1.0051 2.0364 1.4070 1.0163 1.9813 1.3313 1.3810 1.7640 3.5841 1.3243 1.3974 5.9943 1.3160 2.8970 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