Gaussian 09 GINC-KIMIK2077 CBGUSER 000260433 EM64L-G09RevD.01 19-Feb-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 225.59019999999987 0 1 AuxInfo=1/0/N:12,14,11,15,7,6,10,9,8,13,16,1,5,3,4,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1/rA:30ClO1N2NNCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s3s7;s8;s8;s9;s1s10;s11;s13s14;s2s4s5;s6;s6;s7;s7;s10;s11;s12;s12;s12;s14;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11792.inp" -scrdir="/scratch/" chk=000260433.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 000260433 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 12 13 14 14 15 13 16 4 9 16 28 16 29 30 7 8 17 18 9 19 20 10 11 12 13 21 14 22 23 24 25 15 15 26 27 1.732 1.2101 1.378 1.3036 1.4364 1.0274 1.425 1.0161 1.0087 1.5342 1.5057 1.1106 1.1138 1.5126 1.1153 1.11 1.4058 1.4037 1.4977 1.394 1.0881 1.3975 1.0927 1.0988 1.0978 1.1013 1.3949 1.3988 1.0906 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 3 3 16 16 16 29 7 7 7 8 8 17 6 6 6 9 9 19 6 6 10 3 3 7 8 8 13 8 8 14 9 9 9 23 23 24 1 1 10 11 11 15 13 13 14 2 2 4 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 16 28 28 29 30 30 8 17 18 17 18 18 9 19 20 19 20 20 10 11 11 7 12 12 13 21 21 14 22 22 23 24 25 24 25 25 10 15 15 15 26 26 14 27 27 4 5 5 121.6427 115.1817 120.3449 118.7715 114.5995 120.2961 112.7384 115.0578 109.2677 108.689 109.9721 108.1085 105.2792 112.5476 109.8067 109.8377 110.2451 108.9347 105.2054 118.5907 121.9867 119.4015 114.8202 127.465 117.7146 118.7952 120.9261 120.2785 120.542 120.1004 119.3448 112.2338 112.4598 110.7704 106.4253 106.5368 108.1024 118.624 118.7669 122.6091 120.6298 119.666 119.704 118.0221 120.9689 121.009 126.4419 121.2783 112.2753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 4 4 3 3 28 28 29 29 30 30 8 8 8 17 17 17 18 18 18 7 7 17 17 18 18 6 6 19 19 20 20 6 6 11 11 6 6 10 10 3 3 3 7 7 7 8 8 21 21 8 8 22 22 1 1 10 10 11 11 26 26 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 4 4 9 9 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 28 7 12 2 5 2 5 2 4 2 4 9 19 20 9 19 20 9 19 20 10 11 10 11 10 11 3 12 3 12 3 12 13 21 13 21 14 22 14 22 23 24 25 23 24 25 1 15 1 15 15 26 15 26 14 27 14 27 13 27 13 27 -166.9122 -13.8448 -176.5072 3.306 -2.0085 177.2287 -155.5249 23.7123 -11.8129 168.9051 -151.2627 29.4553 -56.9396 66.2743 -178.4933 67.3139 -169.4721 -54.2397 -178.2962 -55.0822 60.1502 148.6577 -33.0208 24.7754 -156.903 -89.6709 88.6507 117.6549 -62.1776 -5.3139 174.8536 -120.2791 59.8884 178.4168 -1.4738 0.0508 -179.8398 -178.4394 2.8676 -0.131 -178.824 167.3641 47.3946 -73.695 -12.8274 -132.7969 106.1135 179.8708 -0.0316 -0.2379 179.8597 0.192 -179.6665 178.8948 -0.9637 -179.8134 0.1338 0.0889 -179.9639 -0.1675 179.8854 179.691 -0.2561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 180 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 30 30 30 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= 41418 LenC2= 7372 LenP2D= 24024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.02D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00104 0.00604 0.00662 0.00799 0.01142 0.01185 0.01334 0.01469 0.01555 0.01656 0.02055 0.02092 0.02110 0.02114 0.02129 0.02146 0.02164 0.02176 0.03665 0.04408 0.05365 0.05514 0.05573 0.05805 0.07132 0.07247 0.09552 0.09949 0.12867 0.13120 0.13638 0.15847 0.15999 0.16001 0.16006 0.16019 0.16064 0.16093 0.16538 0.16704 0.21302 0.22000 0.22262 0.22512 0.23486 0.23993 0.24940 0.24994 0.25168 0.25601 0.26550 0.28160 0.28681 0.30061 0.31425 0.32104 0.32211 0.32526 0.32658 0.33047 0.33567 0.33659 0.33775 0.34025 0.34247 0.34761 0.35030 0.35054 0.35591 0.41468 0.41679 0.41881 0.42114 0.43397 0.45318 0.45531 0.45990 0.46214 0.46637 0.49298 0.53203 0.69582 0.98121 RFO step: Lambda=-4.47682685D-08. 1 2 3 0.00163256 0.00000121 0.00000000 0.00000256 0.00000245 0.00000245 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 A49 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 3.46228 2.37387 2.62163 2.48940 2.67935 1.94274 2.64260 1.92139 1.92367 2.93510 2.88994 2.09523 2.09687 2.86774 2.08614 2.09660 2.68634 2.68076 2.87467 2.65463 2.07061 2.67243 2.06634 2.08162 2.09666 2.09625 2.66024 2.67075 2.06966 2.06661 2.07054 2.07599 2.11818 2.08646 2.03173 2.16994 2.07559 2.03592 1.91276 1.87275 1.89864 1.89323 1.84052 1.99924 1.92796 1.87571 1.88498 1.90486 1.86671 2.06146 2.15021 2.07107 2.02030 2.17827 2.08460 2.08902 2.09996 2.09420 2.10288 2.10206 2.07793 1.93642 1.94998 1.94921 1.87184 1.87321 1.87936 2.07218 2.07512 2.13588 2.11292 2.08712 2.08313 2.05458 2.10939 2.11921 2.17615 2.14566 1.96131 3.08359 0.01913 -3.13621 -0.00064 -0.09047 3.06352 2.97542 -0.15377 -0.02666 3.10279 2.99645 -0.15729 -1.10389 1.02913 3.05971 1.06257 -3.08759 -1.05701 3.05266 -1.09750 0.93308 2.88967 -0.28462 0.71601 -2.45828 -1.27766 1.83124 2.04520 -1.09071 -0.11103 3.03625 -2.13447 1.01280 3.10323 -0.03453 -0.00718 3.13825 -3.10194 0.06646 0.00678 -3.10800 3.06102 0.97316 -1.13308 -0.08680 -2.17467 2.00227 3.14135 0.00252 -0.00407 3.14029 -0.00165 -3.13631 3.11351 -0.02116 -3.13618 0.00158 0.00264 3.14041 -0.00307 -3.14082 3.13161 -0.00613 -0.00005 0.00014 0.00000 0.00001 -0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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-0.00002 0.00001 -0.00001 -0.00004 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00005 0.00001 0.00001 0.00004 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00003 0.00000 0.00002 -0.00005 0.00011 0.00010 -0.00014 -0.00011 0.00020 0.00006 -0.00015 0.00010 0.00000 0.00000 0.00005 0.00003 0.00004 0.00002 0.00006 -0.00012 0.00004 -0.00006 0.00010 -0.00013 0.00003 -0.00007 0.00003 0.00004 0.00008 -0.00006 -0.00001 -0.00005 -0.00003 0.00007 -0.00004 0.00011 -0.00014 -0.00005 0.00010 0.00002 0.00010 0.00006 -0.00016 -0.00001 0.00005 -0.00004 0.00011 -0.00006 -0.00005 0.00009 -0.00011 0.00002 0.00022 -0.00082 0.00010 0.00000 -0.00055 -0.00040 0.00049 0.00064 -0.00078 -0.00093 0.00124 0.00109 0.00097 0.00087 0.00085 0.00094 0.00083 0.00081 0.00102 0.00091 0.00089 -0.00146 -0.00135 -0.00148 -0.00137 -0.00153 -0.00142 0.00052 0.00061 0.00055 0.00065 0.00066 0.00075 0.00009 0.00005 -0.00001 -0.00005 -0.00008 -0.00010 0.00003 0.00001 -0.00086 -0.00085 -0.00085 -0.00096 -0.00095 -0.00095 -0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00005 0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00004 -0.00002 0.00003 0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00003 0.00003 0.00004 -0.00010 0.00006 0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00004 0.00000 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00005 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00002 -0.00004 -0.00001 0.00004 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00005 -0.00024 -0.00004 0.00026 -0.00016 -0.00010 -0.00018 -0.00031 -0.00039 -0.00010 -0.00002 -0.00006 0.00002 0.00012 0.00011 0.00012 0.00011 0.00010 0.00011 0.00011 0.00010 0.00011 -0.00038 -0.00052 -0.00036 -0.00050 -0.00040 -0.00053 0.00007 0.00047 0.00009 0.00048 0.00004 0.00043 -0.00009 -0.00007 0.00004 0.00006 0.00009 0.00007 -0.00005 -0.00006 -0.00016 -0.00015 -0.00014 -0.00060 -0.00059 -0.00058 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00003 0.00001 -0.00004 -0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00005 0.00001 -0.00034 0.00019 0.00001 0.00003 -0.00024 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00007 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00000 0.00002 -0.00010 0.00010 0.00007 -0.00011 -0.00005 0.00012 0.00014 -0.00014 0.00008 -0.00004 -0.00001 0.00007 0.00005 0.00004 0.00001 0.00002 -0.00011 0.00007 -0.00003 0.00010 -0.00013 0.00002 -0.00012 0.00005 0.00007 0.00007 -0.00005 -0.00002 -0.00004 0.00000 0.00005 -0.00005 0.00013 -0.00018 -0.00006 0.00014 0.00003 0.00008 0.00006 -0.00014 -0.00001 0.00005 -0.00004 0.00009 -0.00005 -0.00004 0.00006 -0.00014 0.00007 -0.00002 -0.00086 0.00036 -0.00016 -0.00065 -0.00058 0.00018 0.00026 -0.00088 -0.00095 0.00118 0.00111 0.00110 0.00098 0.00097 0.00104 0.00093 0.00091 0.00113 0.00102 0.00100 -0.00184 -0.00187 -0.00184 -0.00187 -0.00193 -0.00196 0.00059 0.00108 0.00064 0.00113 0.00070 0.00119 0.00000 -0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00005 -0.00102 -0.00100 -0.00100 -0.00156 -0.00153 -0.00153 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00003 0.00001 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 3.46194 2.37406 2.62165 2.48943 2.67911 1.94272 2.64258 1.92138 1.92366 2.93510 2.88995 2.09520 2.09686 2.86772 2.08615 2.09661 2.68628 2.68077 2.87468 2.65466 2.07062 2.67241 2.06634 2.08162 2.09666 2.09623 2.66026 2.67072 2.06965 2.06663 2.07044 2.07610 2.11824 2.08635 2.03167 2.17005 2.07573 2.03579 1.91285 1.87271 1.89863 1.89330 1.84057 1.99928 1.92797 1.87573 1.88487 1.90493 1.86668 2.06156 2.15008 2.07109 2.02018 2.17832 2.08467 2.08909 2.09991 2.09418 2.10284 2.10206 2.07798 1.93637 1.95011 1.94903 1.87178 1.87335 1.87939 2.07226 2.07518 2.13574 2.11291 2.08717 2.08309 2.05467 2.10933 2.11918 2.17621 2.14552 1.96138 3.08357 0.01827 -3.13585 -0.00080 -0.09112 3.06294 2.97560 -0.15351 -0.02754 3.10184 2.99763 -0.15618 -1.10280 1.03012 3.06068 1.06361 -3.08666 -1.05610 3.05379 -1.09649 0.93408 2.88782 -0.28649 0.71417 -2.46015 -1.27959 1.82928 2.04579 -1.08963 -0.11039 3.03738 -2.13377 1.01399 3.10322 -0.03454 -0.00716 3.13826 -3.10193 0.06643 0.00676 -3.10805 3.06000 0.97216 -1.13408 -0.08836 -2.17620 2.00074 3.14132 0.00251 -0.00408 3.14029 -0.00165 -3.13631 3.11353 -0.02113 -3.13617 0.00161 0.00263 3.14042 -0.00306 -3.14082 3.13162 -0.00614 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000015 0.006996 0.001633 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.736367e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 12 13 14 14 15 13 16 4 9 16 28 16 29 30 7 8 17 18 9 19 20 10 11 12 13 21 14 22 23 24 25 15 15 26 27 1.8322 1.2562 1.3873 1.3173 1.4179 1.0281 1.3984 1.0168 1.018 1.5532 1.5293 1.1087 1.1096 1.5175 1.1039 1.1095 1.4216 1.4186 1.5212 1.4048 1.0957 1.4142 1.0935 1.1015 1.1095 1.1093 1.4077 1.4133 1.0952 1.0936 -DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 3 3 16 16 16 29 7 7 7 8 8 17 6 6 6 9 9 19 6 6 10 3 3 7 8 8 13 8 8 14 9 9 9 23 23 24 1 1 10 11 11 15 13 13 14 2 2 4 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 16 28 28 29 30 30 8 17 18 17 18 18 9 19 20 19 20 20 10 11 11 7 12 12 13 21 21 14 22 22 23 24 25 24 25 25 10 15 15 15 26 26 14 27 27 4 5 5 118.6332 118.9457 121.3625 119.5454 116.4093 124.3282 118.9225 116.6498 109.5934 107.3006 108.7842 108.4741 105.454 114.5479 110.4639 107.4703 108.0015 109.1406 106.9546 118.1128 123.1979 118.6635 115.7548 124.8056 119.4387 119.692 120.3191 119.9885 120.4864 120.4394 119.0567 110.9485 111.7258 111.6816 107.2486 107.327 107.6796 118.7272 118.8958 122.3768 121.0611 119.5831 119.3546 117.7187 120.8589 121.422 124.6842 122.9371 112.3747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 4 4 3 3 28 28 29 29 30 30 8 8 8 17 17 17 18 18 18 7 7 17 17 18 18 6 6 19 19 20 20 6 6 11 11 6 6 10 10 3 3 3 7 7 7 8 8 21 21 8 8 22 22 1 1 10 10 11 11 26 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 4 4 9 9 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 16 28 7 12 2 5 2 5 2 4 2 4 9 19 20 9 19 20 9 19 20 10 11 10 11 10 11 3 12 3 12 3 12 13 21 13 21 14 22 14 22 23 24 25 23 24 25 1 15 1 15 15 26 15 26 14 27 14 27 13 27 13 176.6769 1.0958 -179.6915 -0.0369 -5.1837 175.5268 170.4791 -8.8103 -1.5273 177.7765 171.6841 -9.0121 -63.2484 58.965 175.3087 60.8806 -176.906 -60.5624 174.9044 -62.8822 53.4614 165.5656 -16.3077 41.0244 -140.849 -73.2043 104.9224 117.1812 -62.4932 -6.3614 173.9642 -122.2962 58.0294 177.8019 -1.9782 -0.4116 179.8083 -177.7283 3.8077 0.3886 -178.0754 175.3837 55.7581 -64.921 -4.9735 -124.5991 114.7219 179.9861 0.1445 -0.233 179.9254 -0.0943 -179.6974 178.3908 -1.2124 -179.6899 0.0908 0.1515 179.9321 -0.1762 -179.9555 179.4279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.59019999999987 AuxInfo=1/0/N:12,14,11,15,7,6,10,9,8,13,16,1,5,3,4,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1/rA:30ClO1N2NNCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s3s7;s8;s8;s9;s1s10;s11;s13s14;s2s4s5;s6;s6;s7;s7;s10;s11;s12;s12;s12;s14;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.863634 0.000000 6.968112 2.755386 0.000000 7.399109 2.364813 1.378013 0.000000 9.088042 2.298993 3.625904 2.376022 0.000000 5.192516 5.998155 3.460650 4.640875 6.977536 0.000000 6.452261 4.878635 2.375435 3.682348 5.995400 1.534178 0.000000 3.998793 5.852699 3.597279 4.572324 6.736378 1.505654 2.564638 0.000000 6.520267 4.044104 1.303568 2.341579 4.704800 2.534044 1.512612 3.050556 0.000000 2.693799 6.969471 4.721229 5.485020 7.557893 2.503805 3.792624 1.405784 4.098672 0.000000 4.498369 5.004938 3.310727 4.207450 6.110718 2.544856 2.996379 1.403655 3.297163 2.425676 0.000000 6.525954 5.085158 2.513433 2.938323 5.136110 3.136456 2.576447 3.701890 1.497659 4.340148 4.303179 0.000000 1.732027 7.292051 5.413188 5.975599 7.771160 3.781106 4.927871 2.409854 5.055494 1.394016 2.766347 5.343716 0.000000 3.988316 5.482236 4.270044 4.856951 6.399753 3.824737 4.367705 2.432450 4.452799 2.804028 1.397477 5.325557 2.395011 0.000000 2.696524 6.658902 5.256157 5.727355 7.258332 4.328557 5.193519 2.823470 5.234847 2.446431 2.429323 5.797876 1.394943 1.398833 0.000000 8.396970 1.210067 2.376232 1.436376 1.424985 5.780748 4.731187 5.617124 3.588406 6.596749 4.953865 4.344731 6.930336 5.421974 6.430783 0.000000 5.130371 6.686852 3.992996 5.022785 7.385359 1.110617 2.170640 2.154713 2.841607 2.610652 3.420878 2.878717 3.990013 4.568806 4.815078 6.304874 0.000000 5.581149 6.704953 4.328987 5.596785 7.904337 1.113800 2.165488 2.133078 3.481030 3.000474 3.035586 4.152961 4.233667 4.273930 4.777856 6.637587 1.768043 0.000000 6.875086 4.456664 2.451733 3.827975 5.959549 2.181078 1.115275 2.882890 2.167798 4.260377 2.845054 3.514329 5.234844 4.195796 5.244388 4.585772 3.091151 2.468825 0.000000 7.292416 5.503387 3.100192 4.337773 6.600250 2.177503 1.109972 3.506110 2.147007 4.619348 4.071113 2.839850 5.857922 5.454373 6.237553 5.369592 2.469044 2.499886 1.767836 0.000000 2.832557 7.756842 5.314919 6.081176 8.232636 2.713663 4.117401 2.175443 4.472812 1.088130 3.419628 4.417409 2.157993 3.892014 3.425189 7.306589 2.386140 3.123332 4.771078 4.743538 0.000000 5.590864 4.243497 2.804347 3.830774 5.676098 2.769727 2.681305 2.168565 3.042810 3.418745 1.092701 4.327480 3.858864 2.154906 3.412932 4.394326 3.784764 3.179372 2.174457 3.721806 4.329525 0.000000 6.646526 6.037493 3.388658 3.996894 6.207245 2.980386 2.649481 3.865940 2.166934 4.398016 4.740073 1.098767 5.572871 5.854219 6.230512 5.378190 2.417359 3.853854 3.726908 2.582546 4.234524 4.826354 0.000000 7.480690 5.021127 2.832429 2.874454 4.764504 4.181005 3.396396 4.758280 2.168956 5.403557 5.229143 1.097797 6.338932 6.202679 6.719619 4.175314 3.927196 5.158414 4.223203 3.483760 5.477052 5.139713 1.759149 0.000000 5.732138 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6.791248 7.478319 5.585561 8.321141 6.715511 6.118893 8.440703 6.892031 7.795468 2.066031 8.268192 8.666603 6.633068 7.412671 9.058875 6.222782 7.186893 5.763763 6.181317 6.571750 8.184525 3.553603 0.000000 8.714880 3.157824 3.936618 2.578997 1.008669 7.078870 6.249745 6.744100 4.861806 7.398698 6.217232 5.052798 7.537418 6.404754 7.090542 2.120891 7.377029 8.076222 6.357660 6.893534 8.025972 5.953439 6.138225 4.672440 4.923302 6.311901 7.512841 2.458339 1.685870 0.000000 0.7220817 0.2195631 0.1969477 -10.02978 -9.95455 -9.94319 -9.91651 -9.91037 -9.90796 -9.90756 -9.90752 -9.90628 -9.90374 -9.89748 -9.18159 -7.00676 -6.99355 -6.99301 -0.98769 -0.92597 -0.83271 -0.82440 -0.78287 -0.76806 -0.72010 -0.68397 -0.67028 -0.65372 -0.60266 -0.56056 -0.55092 -0.54240 -0.51652 -0.49747 -0.46573 -0.46173 -0.44214 -0.43121 -0.41628 -0.40956 -0.40081 -0.38876 -0.38563 -0.38151 -0.37468 -0.35912 -0.34903 -0.34761 -0.33386 -0.32083 -0.31705 -0.30392 -0.29818 -0.28541 -0.26595 -0.23772 -0.22777 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|29 H 1S|2S|30 H 1S|2S 0.74381 1.22406 0.97423 1.01013 1.08498 0.92625 1.79658 1.80171 1.79081 0.22788 0.22717 0.22796 0.84429 0.91294 0.77516 0.83827 0.92565 0.70157 1.13245 0.85925 0.97563 0.82003 1.16906 1.18239 1.06183 0.39493 0.40290 0.20712 1.15987 0.83011 0.90173 0.75762 0.86956 0.87108 1.14519 0.10447 0.06759 0.24572 1.15922 0.83110 0.83363 0.72749 1.02862 1.06646 0.98830 0.25384 0.33575 0.18814 1.15920 0.83123 0.83093 0.74189 1.08842 1.04943 0.98512 0.40003 0.36197 0.18292 1.17424 0.81418 0.72262 0.65791 0.88026 0.88536 0.92032 0.13753 0.11794 0.22028 1.17426 0.81416 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0.50279 0.20543 2.1990 -0.5165 -3.5969 4.2474 -102.6833 -86.4509 -111.9814 9.3689 -17.6139 5.4839 -2.3114 13.9210 -11.6095 9.3689 -17.6139 5.4839 166.7720 41.8167 42.7133 52.0148 47.0954 6.2732 17.8595 1.2082 26.4733 -3.2771 -4587.2478 -1311.8905 -1427.6891 359.2195 -897.9672 204.5150 32.5824 -883.1635 10.1247 -815.3696 -1072.7407 -441.4139 66.3383 -243.8091 74.5656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.59019999999987 AuxInfo=1/0/N:12,14,11,15,7,6,10,9,8,13,16,1,5,3,4,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1/rA:30ClO1N2NNCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s3s7;s8;s8;s9;s1s10;s11;s13s14;s2s4s5;s6;s6;s7;s7;s10;s11;s12;s12;s12;s14;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.964242 0.000000 7.519439 2.811784 0.000000 8.178430 2.369685 1.387309 0.000000 9.780883 2.333200 3.626142 2.339941 0.000000 5.314963 6.023842 3.523726 4.707399 6.988664 0.000000 6.688562 5.028730 2.403248 3.695536 6.010458 1.553191 0.000000 4.124523 5.768463 3.757014 4.794178 6.856768 1.529292 2.623345 0.000000 7.048251 4.123705 1.317333 2.326266 4.665249 2.583371 1.517541 3.210879 0.000000 2.793614 6.954335 5.043816 5.934954 7.889125 2.531468 3.905904 1.421551 4.426457 0.000000 4.630071 4.740620 3.345054 4.299330 6.112031 2.593614 3.031361 1.418595 3.331110 2.442909 0.000000 7.265428 5.093880 2.517366 2.850604 4.961587 3.239311 2.624165 3.938323 1.521212 4.829948 4.364712 0.000000 1.832158 7.233256 5.788190 6.530136 8.215001 3.827870 5.058994 2.443873 5.416367 1.404769 2.797956 5.864025 0.000000 4.105729 5.178276 4.419143 5.118875 6.556157 3.883361 4.441222 2.459256 4.589176 2.818087 1.414192 5.503470 2.414529 0.000000 2.798423 6.477400 5.563257 6.208443 7.635078 4.390933 5.311131 2.863112 5.519262 2.464346 2.461664 6.185167 1.407739 1.413298 0.000000 8.895487 1.256196 2.416382 1.417851 1.398401 5.827445 4.815826 5.701674 3.613374 6.838897 4.899515 4.267083 7.225305 5.458583 6.643579 0.000000 5.299043 6.646320 4.004465 5.007259 7.283251 1.108749 2.190140 2.158713 2.850198 2.687388 3.396372 2.943766 4.058441 4.566515 4.854896 6.259491 0.000000 5.543668 6.813255 4.393952 5.665204 7.952080 1.109614 2.160717 2.155320 3.501344 2.902316 3.197363 4.203220 4.187661 4.408556 4.830791 6.733242 1.765282 0.000000 6.999637 4.625608 2.438094 3.824553 5.998475 2.197728 1.103940 2.893331 2.134731 4.279193 2.878432 3.523766 5.271800 4.243221 5.294306 4.685104 3.107873 2.518356 0.000000 7.471194 5.789274 3.139427 4.339944 6.636785 2.162869 1.109475 3.533810 2.153597 4.685422 4.102867 2.880072 5.944103 5.515485 6.324376 5.511381 2.494674 2.412282 1.778750 0.000000 2.908375 7.822419 5.673641 6.571538 8.613128 2.725545 4.238469 2.189525 4.844757 1.095717 3.442160 5.006939 2.170868 3.913666 3.448852 7.604269 2.511948 2.922124 4.783585 4.810554 0.000000 5.723041 3.856750 2.583992 3.627314 5.435306 2.830980 2.673237 2.186277 2.869623 3.441105 1.093461 4.159062 3.890956 2.167408 3.441726 4.127105 3.740017 3.439226 2.244485 3.745972 4.358304 0.000000 7.159364 6.105580 3.399893 3.924813 6.059881 2.999972 2.678886 3.973164 2.173869 4.708886 4.720835 1.101548 5.895433 5.916704 6.446576 5.340762 2.411298 3.818045 3.738788 2.641603 4.650959 4.660200 0.000000 8.344386 5.153401 2.860186 2.831830 4.665695 4.252819 3.395053 5.008773 2.189662 5.936789 5.319524 1.109507 6.945106 6.442756 7.198277 4.186577 3.972876 5.151399 4.183476 3.444734 6.106799 4.972464 1.780227 0.000000 6.741681 5.169939 2.913009 2.946707 4.820794 3.595820 3.333834 3.912790 2.188943 4.587063 4.293972 1.109290 5.450279 5.219678 5.756775 4.273995 3.211804 4.655612 4.189071 3.800902 4.799841 4.267521 1.780949 1.791391 0.000000 4.969391 4.758116 4.630114 5.184750 6.297458 4.765127 5.069013 3.447264 5.083312 3.913267 2.174561 6.097817 3.410160 1.095215 2.171284 5.232723 5.513294 5.290205 4.704184 6.159354 5.008856 2.486034 6.647646 6.936273 5.817854 0.000000 2.930521 7.051281 6.463231 6.992386 8.188163 5.484195 6.380341 3.956674 6.521207 3.452496 3.458378 7.161785 2.181057 2.192015 1.093605 7.280931 5.924473 5.898631 6.317568 7.406468 4.345546 4.349796 7.465159 8.147596 6.655088 2.520421 0.000000 8.296736 3.264488 2.113310 1.028052 2.494737 4.969687 4.074274 5.129236 2.568828 6.134154 4.844859 2.489362 6.768284 5.650503 6.585638 2.122437 5.044370 5.989473 4.443279 4.613592 6.655564 4.339768 3.584359 2.275215 2.410176 5.821000 7.367540 0.000000 10.402548 2.537855 4.456836 3.263158 1.016755 7.833413 6.859739 7.605629 5.580425 8.627779 6.733691 5.961983 8.843876 7.038146 8.136444 2.062553 8.191429 8.771657 6.741969 7.514671 9.411776 6.033629 7.061266 5.677460 5.802846 6.634200 8.593985 3.505378 0.000000 10.025943 3.259408 3.939634 2.561175 1.017964 7.176499 6.213799 7.156080 4.765208 8.130507 6.583069 4.749510 8.532484 7.099129 8.087033 2.144135 7.323048 8.178990 6.366027 6.746940 8.756870 5.980790 5.822041 4.294802 4.562255 6.959565 8.674903 2.300044 1.752474 0.000000 0.7595014 0.2010330 0.1780098 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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 41418 LenC2= 7295 LenP2D= 23736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.99D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1125.75040556096 -1125.67539781002 0.075007750939 -1126.00848084587 -0.333083035854 -1125.96513543728 0.043345408590 -1126.08600269603 -0.120867258747 -1126.12712874069 -0.041126044667 -1126.12794528645 -0.000816545754 -1126.12835016265 -0.000404876203 -1126.12838480812 -0.000034645473 -1126.12838694695 -0.000002138829 -1126.12848953921 -0.000102592259 -1126.12848969659 -0.000000157377 -1126.12848970446 -0.000000007871 -1126.12848988103 -0.000000176574 -1126.12848989625 -0.000000015219 -1126.12848989695 -0.000000000698 -1126.12848989705 -0.000000000093 -1126.12848989708 -0.000000000035 -1126.12848990 18 1.122300540208e+03 -4.929127596562e+03 1.539053810098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.65165717e-01 -2.03198736e-01 -1.41512439e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024950346 0.013269987 -0.035449922 -0.016312829 -0.009810550 0.060528008 -0.006028051 0.005174285 0.009986715 0.011758053 -0.001538827 0.005884032 -0.010097353 -0.003119935 0.000979725 -0.006586748 -0.014037953 -0.003862675 0.003531670 -0.005818508 0.013903430 0.000702543 -0.005533246 -0.003610680 -0.005245933 -0.008464272 0.008666989 0.001917525 -0.000991842 0.002092019 0.006348721 -0.002863552 0.009744421 0.000681452 0.001670400 -0.009285076 0.010413499 -0.005510905 0.015553223 0.001280774 0.006222808 0.007948533 -0.000655830 0.006352754 0.003050902 0.021593374 0.015861466 -0.060755421 -0.001356651 0.001614528 0.001062986 0.002925220 -0.000639063 -0.000634382 0.004081514 0.001591938 -0.007311288 -0.002424534 -0.000694554 -0.001969940 -0.000686367 -0.003027106 -0.003516020 0.000704829 0.000251301 -0.000029241 -0.001667219 -0.002343405 0.001503147 0.007289731 0.001148335 -0.001162813 -0.000114014 0.003955604 -0.003882253 0.000476499 0.002276837 0.002195427 -0.001778875 0.003655668 -0.001034558 0.002109416 0.003715526 -0.003062241 0.003083027 -0.002452297 0.006974943 -0.000993096 0.000084576 -0.014507989 0.060755421 0.012008997 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1126.14336724430 -1126.14337939957 -0.000012155271 -1126.14337942791 -0.000000028343 -1126.14337946588 -0.000000037966 -1126.14337948976 -0.000000023884 -1126.14337949118 -0.000000001420 -1126.14337949134 -0.000000000159 -1126.14337949137 -0.000000000025 -1126.14337949 8 1.121603243122e+03 -4.884466636592e+03 1.517190201053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.695039 -18.727913 -14.058215 -14.035876 -14.023345 -10.031259 -9.961186 -9.949015 -9.922330 -9.917706 -9.913108 -9.912288 -9.911785 -9.909469 -9.909383 -9.900222 -9.174076 -6.999715 -6.986166 -6.985873 -0.967746 -0.917409 -0.836078 -0.802552 -0.779214 -0.756046 -0.717061 -0.683515 -0.668802 -0.654200 -0.605929 -0.563859 -0.547823 -0.544854 -0.518388 -0.507106 -0.467638 -0.462040 -0.446442 -0.425479 -0.413410 -0.406433 -0.400522 -0.387423 -0.383206 -0.375882 -0.375154 -0.350610 -0.347819 -0.341637 -0.335018 -0.319389 -0.317572 -0.303288 -0.300256 -0.278189 -0.261670 -0.231933 -0.227907 -0.224658 -0.213872 -0.210056 -0.202100 -0.047855 -0.041154 -0.036551 -0.009217 0.015746 0.021486 0.062140 0.085313 0.089264 0.093772 0.103582 0.106710 0.114095 0.129658 0.132346 0.134625 0.141570 0.147486 0.153076 0.156683 0.168497 0.179197 0.180676 0.189745 0.191733 0.195549 0.229808 0.238446 0.242308 0.245540 0.260789 0.266076 0.281287 0.289434 0.293398 0.295609 0.312531 0.313750 0.333677 0.341991 0.345748 0.351690 0.355747 0.361149 0.366179 0.377520 0.393297 0.395250 0.408567 0.412209 0.414582 0.418596 0.430810 0.442287 0.446312 0.458074 0.462237 0.468325 0.484773 0.496990 0.507956 0.515352 0.521055 0.533259 0.534797 0.568201 0.588750 0.589640 0.607279 0.618955 0.634844 0.649065 0.658588 0.683085 0.697795 0.717535 0.736938 0.770439 0.777752 0.791454 0.797581 0.811631 0.833757 0.859045 0.877269 0.895462 0.904544 0.913949 0.934210 0.949407 0.967999 0.969999 0.993730 1.023649 1.030351 1.057453 1.063710 1.071281 1.101632 1.107772 1.128580 1.153090 1.172859 1.229843 1.267765 1.290922 1.324778 1.331304 1.375466 1.440856 1.475441 1.487665 1.658535 5.882960 5.914492 5.918344 8.812077 22.295725 22.349063 22.461185 22.527417 22.557210 22.606111 22.626064 22.643773 22.677783 22.697639 22.780436 31.425691 31.443440 31.522216 41.545454 217.712966 137.016905 29.117838 22.045966 22.046548 22.046685 15.961330 15.956475 15.956464 15.956125 15.955766 15.957198 15.954941 15.953877 15.956676 15.955696 15.954248 21.398054 20.479203 20.497416 20.497413 2.238636 2.289243 2.109241 1.856416 1.886927 2.216831 1.660438 1.597606 1.631864 1.830641 1.553303 1.747715 1.498732 1.561781 1.595220 1.558747 1.432202 1.088722 1.448096 1.217681 1.165623 1.436070 1.269961 1.346156 1.270230 1.360950 1.217016 2.429024 1.263709 1.218818 1.302077 1.433298 1.414534 1.494942 1.515154 1.727437 2.369905 1.911341 1.947476 1.256322 1.621557 2.350662 1.794492 1.680039 1.575886 1.530334 2.651692 2.252566 1.458145 1.271240 1.412808 1.410241 1.610916 1.203516 1.163644 1.310494 1.001801 1.186905 1.243180 1.592730 1.430462 1.315700 1.639053 1.907209 1.469172 1.353613 1.405162 1.466167 1.189399 1.341073 1.430414 1.176908 1.228234 1.332648 1.290656 1.344953 1.338250 1.290673 1.605510 1.703397 1.614201 1.486492 1.478798 1.714493 1.885917 1.661360 2.216314 1.775988 1.955832 2.039015 1.820934 1.935454 1.764975 2.032973 1.906029 2.303823 1.938606 2.163633 2.023382 2.265717 2.206155 2.098520 2.775087 2.239692 2.661546 2.146809 2.998919 2.437472 2.164519 2.072235 2.370016 2.407264 2.185475 2.318685 2.178506 2.821833 2.727703 3.198034 2.357939 2.464883 2.519453 2.577873 2.574439 2.786965 2.688835 2.930762 2.740573 2.970028 2.777313 2.732356 2.949835 3.133008 2.988162 3.049882 2.840240 3.019580 3.007535 2.732373 2.648941 2.678250 2.816034 3.138293 2.723977 2.767427 2.829608 2.799035 2.881834 2.725471 2.786795 3.036632 2.975603 3.432837 3.298989 3.710813 2.997278 5.075766 16.519803 16.516898 16.580301 34.856982 57.408758 57.397411 57.418519 57.407895 57.411190 57.397850 57.392884 57.394308 57.377167 57.397750 57.382442 80.080843 80.081420 80.053101 105.847411 561.915593 1.121603243122D+03 PT4323.500S 2018-02-19T17:25:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.033445 -0.205601 0.047072 -0.412541 -0.631144 -0.530632 -0.540755 0.541095 0.169790 -0.423084 -0.394483 -0.810612 -0.126485 -0.227564 -0.249619 0.257563 0.208285 0.239137 0.246159 0.216001 0.260000 0.268595 0.253358 0.227476 0.254941 0.238073 0.256300 0.283847 0.326489 0.291786 0.00000 -10.03126 -9.96119 -9.94901 -9.92233 -9.91771 -9.91311 -9.91229 -9.91178 -9.90947 -9.90938 -9.90022 -9.17408 -6.99971 -6.98617 -6.98587 -0.96775 -0.91741 -0.83608 -0.80255 -0.77921 -0.75605 -0.71706 -0.68351 -0.66880 -0.65420 -0.60593 -0.56386 -0.54782 -0.54485 -0.51839 -0.50711 -0.46764 -0.46204 -0.44644 -0.42548 -0.41341 -0.40643 -0.40052 -0.38742 -0.38321 -0.37588 -0.37515 -0.35061 -0.34782 -0.34164 -0.33502 -0.31939 -0.31757 -0.30329 -0.30026 -0.27819 -0.26167 -0.23193 -0.22791 -0.22466 -0.21387 -0.21006 -0.20210 -0.04786 -0.04115 -0.03655 -0.00922 0.01575 0.02149 0.06214 0.08531 0.08926 0.09377 0.10358 0.10671 0.11409 0.12966 0.13235 0.13462 0.14157 0.14749 0.15308 0.15668 0.16850 0.17920 0.18068 0.18975 0.19173 0.19555 0.22981 0.23845 0.24231 0.24554 0.26079 0.26608 0.28129 0.28943 0.29340 0.29561 0.31253 0.31375 0.33368 0.34199 0.34575 0.35169 0.35575 0.36115 0.36618 0.37752 0.39330 0.39525 0.40857 0.41221 0.41458 0.41860 0.43081 0.44229 0.44631 0.45807 0.46224 0.46833 0.48477 0.49699 0.50796 0.51535 0.52106 0.53326 0.53480 0.56820 0.58875 0.58964 0.60728 0.61895 0.63484 0.64906 0.65859 0.68309 0.69779 0.71753 0.73694 0.77044 0.77775 0.79145 0.79758 0.81163 0.83376 0.85904 0.87727 0.89546 0.90454 0.91395 0.93421 0.94941 0.96800 0.97000 0.99373 1.02365 1.03035 1.05745 1.06371 1.07128 1.10163 1.10777 1.12858 1.15309 1.17286 1.22984 1.26777 1.29092 1.32478 1.33130 1.37547 1.44086 1.47544 1.48767 1.65853 5.88296 5.91449 5.91834 8.81208 22.29573 22.34906 22.46119 22.52742 22.55721 22.60611 22.62606 22.64377 22.67778 22.69764 22.78044 31.42569 31.44344 31.52222 41.54545 217.71297 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 29 H 1S 2S 30 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|29 H 1S|2S|30 H 1S|2S 0.74383 1.22403 0.97451 1.01052 1.08594 0.92996 1.79238 1.80205 1.79319 0.22847 0.22751 0.22834 0.78743 0.91273 0.79848 0.78455 0.95767 0.79804 1.13253 0.85919 0.97681 0.84025 1.18596 1.16073 1.03440 0.39618 0.40936 0.25918 1.15994 0.83005 0.90490 0.77946 0.85700 0.87856 1.12503 0.09269 0.10273 0.24097 1.15916 0.83118 0.83000 0.70691 1.03016 1.06433 1.00364 0.28328 0.30327 0.20372 1.15909 0.83139 0.82048 0.72176 1.02403 1.07937 1.04674 0.29379 0.37450 0.29964 1.17427 0.81419 0.72252 0.66482 0.87716 0.88095 0.91322 0.13963 0.12455 0.19193 1.17426 0.81417 0.72212 0.68072 0.84787 0.90762 0.92107 0.08368 0.19318 0.19803 1.17444 0.81399 0.75832 0.40549 0.83026 0.88523 0.85314 -0.00121 -0.09784 -0.10112 1.17442 0.81418 0.76552 0.34378 0.85768 0.83030 0.85466 0.05351 0.05826 0.05264 1.17435 0.81402 0.74808 0.54467 0.84974 0.89646 0.88250 0.14241 0.09838 0.21506 1.17437 0.81401 0.75085 0.58409 0.86401 0.88902 0.86566 0.19565 0.06546 0.20715 1.17418 0.81433 0.72191 0.71938 0.92053 0.92975 0.88673 0.22395 0.25495 0.16960 1.17452 0.81395 0.75047 0.64957 0.78545 0.93260 0.80869 0.10425 0.00802 0.06527 1.17442 0.81411 0.75663 0.52782 0.82996 0.91159 0.86041 0.10629 0.10577 0.14822 1.17438 0.81411 0.75283 0.52981 0.85196 0.91592 0.84983 0.15228 0.14389 0.05763 1.17452 0.81457 0.79902 0.10230 0.82720 0.81134 0.84577 0.10628 0.14503 0.07463 0.51343 0.27821 0.50967 0.25158 0.51025 0.23937 0.51078 0.27697 0.51256 0.23307 0.51193 0.19988 0.50925 0.23989 0.50557 0.26476 0.50386 0.24951 0.51449 0.24609 0.51174 0.23260 0.49658 0.21581 0.48740 0.16849 0.49432 0.20581 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.079607 -0.254597 0.028659 -0.415655 -0.650784 -0.503228 -0.542725 0.479299 0.195066 -0.365678 -0.410250 -0.815314 -0.092801 -0.235220 -0.242645 0.299344 0.208360 0.238747 0.250380 0.212249 0.254363 0.288194 0.250866 0.229674 0.246631 0.239420 0.255663 0.287604 0.344112 0.299873 0.00000 1.85195841e+00 -8.38986751e-01 -1.49081277e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7072 -2.1325 -3.7893 6.4081 -91.3289 -91.2383 -113.9107 6.0487 -17.3678 3.9021 7.4970 7.5877 -15.0847 6.0487 -17.3678 3.9021 326.8428 26.0895 30.9220 45.5558 39.7275 17.7168 35.0734 -6.5019 18.9110 -8.9507 -4881.6531 -1316.8765 -1283.9259 446.1224 -947.4781 192.3205 -26.5211 -912.7296 -68.1930 -981.8627 -1179.0170 -431.5775 59.3308 -264.9146 70.3777 0 -1126.1433795 9.836E-9 2.908E-5 5.5738689,5.6412731,-11.2151419,4.4970618,-12.9125147,2.9010807 C01 [X(C11H14Cl1N3O1)] 1.8519584 -0.8389868 -1.4908128 @ 0.000032195 -0.000013179 0.000027427 -0.000058191 0.000047235 0.000114639 0.000006812 -0.000007423 0.000038777 -0.000000650 0.000047307 0.000024037 0.000020230 -0.000013003 0.000013160 -0.000003058 -0.000022509 -0.000003014 -0.000009198 0.000020193 0.000001205 -0.000015554 0.000008541 -0.000016852 0.000004923 -0.000009605 -0.000015988 0.000017037 0.000008015 0.000025998 0.000008051 -0.000001639 0.000001899 0.000002758 0.000006743 -0.000021452 -0.000046747 0.000007394 -0.000053486 -0.000009334 0.000001076 -0.000013101 0.000023429 -0.000014423 0.000014167 0.000045655 -0.000083295 -0.000171753 -0.000000693 0.000003232 0.000003922 0.000003740 0.000004079 0.000003807 0.000000185 0.000008801 0.000001687 0.000002547 0.000001072 0.000003023 0.000000351 -0.000006894 -0.000002481 -0.000001460 -0.000000273 0.000003110 0.000007501 -0.000011564 0.000013815 0.000001031 -0.000001431 -0.000004462 -0.000001254 -0.000000354 0.000017447 -0.000003861 0.000003257 -0.000005514 -0.000003033 0.000001757 -0.000005125 0.000007116 0.000008215 0.000008955 -0.000016330 0.000006779 -0.000000971 -0.000014199 0.000001893 -0.000002877 225.59019999999987 AuxInfo=1/0/N:12,14,11,15,7,6,10,9,8,13,16,1,5,3,4,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1/rA:30ClO1N2NNCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s3s7;s8;s8;s9;s1s10;s11;s13s14;s2s4s5;s6;s6;s7;s7;s10;s11;s12;s12;s12;s14;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000260433 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H14ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.59019999999987 0 1 AuxInfo=1/0/N:12,14,11,15,7,6,10,9,8,13,16,1,5,3,4,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1/rA:30ClO1N2NNCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s3s7;s8;s8;s9;s1s10;s11;s13s14;s2s4s5;s6;s6;s7;s7;s10;s11;s12;s12;s12;s14;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12696.inp" -scrdir="/scratch/" chk=000260433-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 000260433 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000159 0.000044 0.084176 0.029413 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.400369e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1119.5298446200 196 452 196 63 63 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.59019999999987 AuxInfo=1/0/N:12,14,11,15,7,6,10,9,8,13,16,1,5,3,4,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1/rA:30ClO1N2NNCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s3s7;s8;s8;s9;s1s10;s11;s13s14;s2s4s5;s6;s6;s7;s7;s10;s11;s12;s12;s12;s14;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.964242 0.000000 7.519439 2.811785 0.000000 8.178430 2.369686 1.387309 0.000000 9.780883 2.333199 3.626142 2.339942 0.000000 5.314964 6.023842 3.523725 4.707399 6.988664 0.000000 6.688562 5.028730 2.403248 3.695536 6.010457 1.553190 0.000000 4.124523 5.768463 3.757013 4.794178 6.856768 1.529292 2.623344 0.000000 7.048251 4.123705 1.317332 2.326266 4.665248 2.583371 1.517541 3.210879 0.000000 2.793614 6.954334 5.043815 5.934953 7.889125 2.531468 3.905904 1.421551 4.426457 0.000000 4.630071 4.740621 3.345054 4.299330 6.112031 2.593614 3.031361 1.418595 3.331111 2.442909 0.000000 7.265428 5.093880 2.517365 2.850604 4.961587 3.239311 2.624165 3.938322 1.521212 4.829948 4.364712 0.000000 1.832158 7.233256 5.788190 6.530136 8.215000 3.827870 5.058993 2.443873 5.416367 1.404769 2.797956 5.864024 0.000000 4.105729 5.178276 4.419142 5.118875 6.556157 3.883361 4.441221 2.459256 4.589176 2.818087 1.414191 5.503470 2.414529 0.000000 2.798422 6.477400 5.563257 6.208443 7.635078 4.390933 5.311131 2.863112 5.519262 2.464346 2.461664 6.185167 1.407739 1.413298 0.000000 8.895487 1.256197 2.416382 1.417851 1.398401 5.827445 4.815826 5.701674 3.613374 6.838896 4.899515 4.267082 7.225305 5.458583 6.643579 0.000000 5.299043 6.646320 4.004465 5.007258 7.283251 1.108749 2.190139 2.158712 2.850198 2.687388 3.396371 2.943766 4.058441 4.566514 4.854895 6.259491 0.000000 5.543668 6.813254 4.393951 5.665203 7.952079 1.109613 2.160716 2.155320 3.501343 2.902316 3.197362 4.203220 4.187662 4.408556 4.830791 6.733242 1.765282 0.000000 6.999637 4.625609 2.438094 3.824553 5.998475 2.197728 1.103940 2.893331 2.134731 4.279192 2.878432 3.523766 5.271800 4.243221 5.294306 4.685104 3.107872 2.518355 0.000000 7.471194 5.789275 3.139427 4.339945 6.636785 2.162868 1.109475 3.533809 2.153597 4.685422 4.102867 2.880073 5.944103 5.515484 6.324376 5.511381 2.494674 2.412281 1.778749 0.000000 2.908375 7.822419 5.673641 6.571537 8.613128 2.725545 4.238469 2.189525 4.844757 1.095717 3.442159 5.006938 2.170869 3.913666 3.448852 7.604269 2.511947 2.922124 4.783584 4.810553 0.000000 5.723040 3.856750 2.583992 3.627314 5.435305 2.830980 2.673237 2.186277 2.869623 3.441105 1.093462 4.159062 3.890956 2.167407 3.441726 4.127105 3.740016 3.439226 2.244486 3.745972 4.358304 0.000000 7.159363 6.105580 3.399893 3.924812 6.059881 2.999971 2.678886 3.973163 2.173869 4.708886 4.720834 1.101548 5.895433 5.916703 6.446575 5.340761 2.411298 3.818044 3.738787 2.641603 4.650958 4.660199 0.000000 8.344386 5.153401 2.860186 2.831830 4.665695 4.252820 3.395053 5.008773 2.189662 5.936789 5.319524 1.109507 6.945105 6.442756 7.198278 4.186576 3.972876 5.151399 4.183476 3.444735 6.106799 4.972464 1.780228 0.000000 6.741681 5.169939 2.913009 2.946707 4.820794 3.595820 3.333834 3.912789 2.188943 4.587063 4.293972 1.109289 5.450279 5.219678 5.756775 4.273995 3.211804 4.655611 4.189071 3.800902 4.799841 4.267521 1.780948 1.791391 0.000000 4.969391 4.758116 4.630114 5.184749 6.297457 4.765127 5.069012 3.447265 5.083312 3.913266 2.174561 6.097816 3.410160 1.095215 2.171284 5.232723 5.513294 5.290205 4.704184 6.159354 5.008856 2.486034 6.647645 6.936273 5.817854 0.000000 2.930521 7.051282 6.463231 6.992385 8.188162 5.484195 6.380340 3.956674 6.521207 3.452496 3.458378 7.161785 2.181057 2.192016 1.093605 7.280931 5.924473 5.898631 6.317568 7.406468 4.345546 4.349796 7.465158 8.147597 6.655088 2.520421 0.000000 8.296736 3.264489 2.113310 1.028052 2.494738 4.969687 4.074274 5.129236 2.568828 6.134153 4.844860 2.489361 6.768283 5.650503 6.585639 2.122437 5.044370 5.989473 4.443279 4.613592 6.655564 4.339768 3.584359 2.275214 2.410176 5.821000 7.367540 0.000000 10.402548 2.537855 4.456836 3.263158 1.016755 7.833413 6.859739 7.605630 5.580425 8.627779 6.733692 5.961983 8.843876 7.038147 8.136445 2.062554 8.191429 8.771657 6.741970 7.514672 9.411776 6.033629 7.061266 5.677460 5.802847 6.634200 8.593985 3.505379 0.000000 10.025943 3.259409 3.939634 2.561175 1.017964 7.176499 6.213799 7.156080 4.765208 8.130506 6.583069 4.749510 8.532484 7.099129 8.087033 2.144135 7.323049 8.178989 6.366027 6.746940 8.756869 5.980790 5.822041 4.294802 4.562255 6.959565 8.674903 2.300044 1.752474 0.000000 C11H14ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.59019999999987 AuxInfo=1/0/N:12,14,11,15,7,6,10,9,8,13,16,1,5,3,4,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1/rA:30ClO1N2NNCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s3s7;s8;s8;s9;s1s10;s11;s13s14;s2s4s5;s6;s6;s7;s7;s10;s11;s12;s12;s12;s14;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7595014 0.2010330 0.1780098 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= 41418 LenC2= 7295 LenP2D= 23736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.99D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1125.78182099112 -1125.63261047386 0.149210517264 -1126.00981941631 -0.377208942457 -1126.02458995154 -0.014770535231 -1126.10710111074 -0.082511159198 -1126.14029007924 -0.033188968496 -1126.14301713021 -0.002727050974 -1126.14324004367 -0.000222913457 -1126.14326559933 -0.000025555661 -1126.14326903615 -0.000003436815 -1126.14340186976 -0.000132833616 -1126.14340182650 0.000000043259 -1126.14340200757 -0.000000181070 -1126.14340226777 -0.000000260196 -1126.14340228827 -0.000000020498 -1126.14340228915 -0.000000000879 -1126.14340228928 -0.000000000131 -1126.14340228926 0.000000000015 -1126.14340228926 0.000000000004 -1126.14340229 19 1.121603221359e+03 -4.884466712446e+03 1.517190244178e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201994. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.01D-15 1.08D-09 XBig12= 2.99D+02 7.98D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.01D-15 1.08D-09 XBig12= 9.03D+01 1.97D+00. 90 vectors produced by pass 2 Test12= 9.01D-15 1.08D-09 XBig12= 4.34D-01 1.28D-01. 90 vectors produced by pass 3 Test12= 9.01D-15 1.08D-09 XBig12= 3.83D-04 1.93D-03. 63 vectors produced by pass 4 Test12= 9.01D-15 1.08D-09 XBig12= 4.53D-08 2.22D-05. 5 vectors produced by pass 5 Test12= 9.01D-15 1.08D-09 XBig12= 4.10D-12 2.35D-07. 3 vectors produced by pass 6 Test12= 9.01D-15 1.08D-09 XBig12= 1.02D-15 6.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 431 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.507 -15.192 163.037 -12.380 7.469 112.120 297.423 -39.529 316.191 -42.580 32.876 209.934 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1686.300S 2018-02-19T17:33:11.000+01:00 -100.69503 -18.72792 -14.05822 -14.03588 -14.02335 -10.03126 -9.96118 -9.94901 -9.92234 -9.91770 -9.91311 -9.91229 -9.91179 -9.90946 -9.90939 -9.90023 -9.17407 -6.99971 -6.98616 -6.98587 -0.96775 -0.91741 -0.83608 -0.80255 -0.77921 -0.75605 -0.71706 -0.68351 -0.66880 -0.65420 -0.60593 -0.56386 -0.54782 -0.54485 -0.51839 -0.50711 -0.46764 -0.46204 -0.44644 -0.42548 -0.41341 -0.40643 -0.40052 -0.38742 -0.38321 -0.37588 -0.37515 -0.35061 -0.34782 -0.34163 -0.33502 -0.31939 -0.31757 -0.30329 -0.30025 -0.27819 -0.26167 -0.23194 -0.22791 -0.22466 -0.21387 -0.21006 -0.20210 -0.04786 -0.04115 -0.03655 -0.00922 0.01574 0.02149 0.06214 0.08531 0.08927 0.09377 0.10359 0.10671 0.11409 0.12966 0.13235 0.13462 0.14157 0.14749 0.15308 0.15669 0.16849 0.17919 0.18068 0.18975 0.19173 0.19554 0.22981 0.23843 0.24230 0.24555 0.26079 0.26608 0.28127 0.28945 0.29339 0.29560 0.31251 0.31375 0.33368 0.34198 0.34575 0.35170 0.35578 0.36113 0.36618 0.37753 0.39330 0.39527 0.40858 0.41223 0.41461 0.41859 0.43082 0.44229 0.44632 0.45805 0.46224 0.46829 0.48477 0.49700 0.50795 0.51534 0.52107 0.53326 0.53481 0.56819 0.58875 0.58963 0.60730 0.61896 0.63482 0.64908 0.65859 0.68308 0.69783 0.71754 0.73694 0.77040 0.77774 0.79144 0.79759 0.81164 0.83375 0.85907 0.87726 0.89547 0.90452 0.91395 0.93421 0.94942 0.96799 0.96999 0.99374 1.02364 1.03036 1.05745 1.06370 1.07129 1.10163 1.10778 1.12858 1.15309 1.17285 1.22984 1.26774 1.29092 1.32479 1.33129 1.37546 1.44086 1.47545 1.48768 1.65853 5.88297 5.91447 5.91834 8.81209 22.29572 22.34907 22.46119 22.52742 22.55721 22.60611 22.62607 22.64377 22.67778 22.69764 22.78043 31.42569 31.44344 31.52221 41.54545 217.71297 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.079594 -0.254524 0.028581 -0.415569 -0.650782 -0.503309 -0.542610 0.479287 0.195104 -0.365614 -0.410218 -0.815276 -0.092847 -0.235226 -0.242601 0.299211 0.208383 0.238765 0.250366 0.212212 0.254346 0.288160 0.250863 0.229654 0.246626 0.239391 0.255641 0.287598 0.344110 0.299873 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 O N N N C C C C C C C C C C C -0.079594 -0.254524 0.028581 -0.127971 -0.006799 -0.056161 -0.080032 0.479287 0.195104 -0.111268 -0.122058 -0.088133 -0.092847 0.004164 0.013040 0.299211 0.00000 1.30178211e+00 1.24930604e+00 1.76082592e+00 1.86507051e+02 -1.51917954e+01 1.63036502e+02 -1.23801047e+01 7.46882886e+00 1.12119909e+02 -12.4964 -1.6958 0.0023 0.0027 0.0028 3.5184 14.0382 19.0525 40.0626 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4581 18.9605 40.0491 45.7257 107.6739 113.3530 130.7509 153.9845 174.1290 197.6902 227.2468 250.1127 276.4151 285.2338 334.3834 361.7651 385.7315 429.5491 437.3277 452.6734 491.4082 503.0302 516.5894 551.5058 561.3123 585.4403 625.2647 665.0076 687.1091 710.8680 769.3635 788.0331 798.0946 866.1030 906.0954 918.6003 931.8796 945.5729 980.9806 989.2264 1000.9519 1020.3966 1035.5427 1046.6436 1075.3695 1092.8160 1118.8388 1179.8841 1192.2465 1204.0481 1218.2826 1272.6412 1294.2205 1299.7848 1329.0791 1347.4590 1377.1539 1386.3208 1423.6088 1451.0317 1454.7669 1462.1238 1470.9335 1479.3044 1503.7775 1572.5882 1601.2770 1609.9461 1611.7128 1682.1474 2954.7753 2962.8293 2979.6142 3009.3116 3025.8578 3066.2116 3096.7262 3141.0458 3142.7793 3167.4181 3177.1569 3419.3096 3537.6632 3695.2983 5.4268 8.6008 3.8770 3.8678 5.2608 5.6245 1.4717 2.9867 3.8457 3.4789 2.8011 2.0335 2.5436 2.1182 4.1465 2.5410 7.8162 2.8289 3.0463 1.9503 1.6653 1.5976 3.1837 2.9500 3.2436 2.5467 4.3683 6.3619 2.5965 8.4687 1.8699 2.4493 2.6840 1.4718 1.4728 1.6720 2.6737 1.8103 2.8067 1.8174 1.7916 1.6286 3.4934 2.3242 2.1444 1.6859 2.4633 1.3372 1.1800 1.9991 1.2233 2.5468 2.1344 1.5042 1.5430 1.7326 4.5482 1.2369 2.4082 1.2149 1.1406 1.1396 2.0329 1.0750 1.4760 6.1712 1.2797 6.6387 5.8970 5.4495 1.0399 1.0608 1.0656 1.0997 1.0975 1.0950 1.0951 1.0921 1.0878 1.0928 1.0987 1.0748 1.0459 1.1035 0.0003 0.0018 0.0037 0.0048 0.0359 0.0426 0.0148 0.0417 0.0687 0.0801 0.0852 0.0750 0.1145 0.1015 0.2732 0.1959 0.6852 0.3075 0.3433 0.2355 0.2369 0.2382 0.5006 0.5287 0.6021 0.5143 1.0062 1.6576 0.7223 2.5214 0.6521 0.8961 1.0072 0.6505 0.7124 0.8313 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