Gaussian 09 GINC-KIMIK2028 CBGUSER 000250261 EM64L-G09RevD.01 10-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 303.5114609999999 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,11,7,8,9,2,3,1,6,5,4/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.4,16.1/rA:29ClClClS1P4NCCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s4;s5;s6;s6;s5;s2s7;s3s8;s9;s9;s12;s13;s14s15;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31944.inp" -scrdir="/scratch/" chk=000250261.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 000250261 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 35 35 35 32 31 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 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 1.0078250 3 3 3 0 1 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 5 10 11 5 6 9 7 8 10 17 18 11 19 20 12 13 21 22 23 24 14 25 15 26 16 27 16 28 29 2.0377 1.7913 1.7895 1.9301 1.7595 1.8317 1.4949 1.4868 1.5333 1.1161 1.1169 1.5331 1.1206 1.1181 1.3985 1.3948 1.1057 1.107 1.107 1.1082 1.3976 1.0942 1.4012 1.0967 1.4009 1.0893 1.3975 1.0897 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 1 1 1 4 4 6 5 5 7 6 6 6 10 10 17 6 6 6 11 11 19 5 5 12 2 2 2 7 7 21 3 3 3 8 8 23 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 6 9 6 9 9 7 8 8 10 17 18 17 18 18 11 19 20 19 20 20 12 13 13 7 21 22 21 22 22 8 23 24 23 24 24 14 25 25 15 26 26 16 27 27 16 28 28 15 29 29 115.9497 98.6467 101.6322 116.0081 116.3248 105.8902 113.9907 115.7929 114.8025 106.5157 111.7721 114.1171 110.022 109.8239 104.6105 115.7406 106.8633 109.1816 109.5233 110.0707 104.8642 118.878 119.5964 121.5177 107.8828 108.1183 107.9653 112.2122 112.2975 108.2027 107.5895 107.9548 107.2856 112.7698 113.6236 107.3529 119.0962 121.7324 119.1711 118.9658 122.134 118.9 119.998 120.0474 119.954 120.1202 119.7867 120.0929 120.2998 119.7818 119.9182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 1 1 4 4 9 9 1 1 4 4 6 6 5 5 5 8 8 8 5 5 5 7 7 7 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 5 5 13 13 5 5 12 12 9 9 25 25 9 9 26 26 12 12 27 27 13 13 28 28 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 8 7 8 7 8 12 13 12 13 12 13 10 17 18 10 17 18 11 19 20 11 19 20 2 21 22 2 21 22 2 21 22 3 23 24 3 23 24 3 23 24 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 29 65.4025 -158.1259 -59.1168 77.3549 170.1962 -53.3321 50.9653 -128.028 177.8568 -1.1365 -51.6377 129.369 -114.585 125.218 6.767 108.5021 -11.6949 -130.1459 -68.0031 169.7327 56.8241 68.1166 -54.1476 -167.0561 -173.5384 -54.5445 67.6057 -52.2185 66.7754 -171.0744 62.4111 -178.595 -56.4448 -169.1579 -50.2251 72.23 -48.3176 70.6152 -166.9297 66.4745 -174.5927 -52.1376 -179.5523 0.2402 -0.5792 179.2134 179.4659 -0.3342 0.5 -179.3001 0.3154 -179.9669 -179.4826 0.2352 -0.1585 -179.9892 179.6482 -0.1825 0.0137 179.8648 -179.7043 0.1467 -0.0934 -179.9443 179.7368 -0.1141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 47341 LenC2= 8731 LenP2D= 26063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 9.55D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00323 0.00355 0.00558 0.00605 0.00712 0.01100 0.01603 0.02054 0.02088 0.02097 0.02103 0.02106 0.02121 0.02146 0.02205 0.04552 0.04690 0.05222 0.05405 0.05428 0.05655 0.05828 0.06007 0.06513 0.08948 0.09445 0.10469 0.11988 0.12609 0.12776 0.13996 0.15280 0.15744 0.15977 0.16000 0.16002 0.16006 0.16112 0.16169 0.16287 0.18454 0.20230 0.21885 0.22007 0.22074 0.22534 0.22816 0.22925 0.23409 0.23667 0.24337 0.24636 0.26649 0.27278 0.28112 0.29245 0.30017 0.31661 0.31676 0.32004 0.32348 0.32752 0.32860 0.32972 0.33090 0.33503 0.34052 0.34368 0.34712 0.34839 0.34912 0.35351 0.35597 0.41703 0.41805 0.43714 0.45827 0.45943 0.46648 0.48388 RFO step: Lambda=-2.49055711D-08. 1 2 0.00147748 0.00000096 0.00000055 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 4.45780 3.56675 3.56869 3.89549 3.29799 3.51757 2.80254 2.80608 2.91022 2.08782 2.08627 2.90416 2.08870 2.08499 2.66952 2.67951 2.07890 2.07731 2.07852 2.07664 2.67133 2.06849 2.66803 2.06985 2.67082 2.06892 2.67380 2.06919 2.06985 1.99692 1.77778 1.77118 1.97910 2.05381 1.85336 2.08532 2.09820 2.05012 1.95166 1.88076 1.90792 1.92054 1.91436 1.88722 1.91190 1.91161 1.93459 1.92116 1.92159 1.86253 2.13783 2.03421 2.11099 1.89343 1.84949 1.85192 1.97072 1.95839 1.93216 1.89926 1.84895 1.85372 1.96252 1.95651 1.93596 2.08077 2.09688 2.10524 2.08186 2.09879 2.10232 2.10000 2.08547 2.09768 2.09757 2.08656 2.09903 2.09498 2.09458 2.09356 1.72078 -1.07955 -0.43361 3.04925 -2.71535 0.76751 0.23734 -2.88557 2.43029 -0.69262 -1.61448 1.54580 -1.35236 2.81806 0.77097 1.45724 -0.65553 -2.70262 -1.84952 2.32495 0.27440 1.62663 -0.48209 -2.53264 -3.01882 -0.97427 1.22406 -0.92928 1.11527 -2.96959 1.14475 -3.09388 -0.89555 -3.08114 -1.03838 1.15696 -0.97823 1.06453 -3.02331 1.07033 3.11309 -0.97475 3.14021 -0.02740 -0.02087 3.09470 -3.13923 0.02422 0.02073 -3.09900 0.00675 3.14108 -3.10870 0.02564 -0.00642 -3.13933 3.11326 -0.01964 0.00726 3.13665 -3.12702 0.00237 -0.00740 -3.13680 3.12544 -0.00396 0.00003 0.00001 -0.00004 0.00001 0.00005 0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 0.00001 -0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00023 0.00010 0.00002 0.00006 0.00014 -0.00011 -0.00002 0.00005 0.00002 -0.00005 -0.00003 -0.00007 0.00001 0.00003 0.00010 0.00001 0.00006 -0.00005 -0.00002 -0.00002 0.00002 0.00004 -0.00004 0.00000 0.00003 -0.00002 0.00006 0.00000 -0.00004 -0.00003 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00057 -0.00074 -0.00039 -0.00057 -0.00054 -0.00072 -0.00092 -0.00076 -0.00111 -0.00094 -0.00100 -0.00084 -0.00049 -0.00046 -0.00053 -0.00031 -0.00028 -0.00035 -0.00078 -0.00080 -0.00083 -0.00095 -0.00096 -0.00100 -0.00018 -0.00018 -0.00025 -0.00024 -0.00024 -0.00031 -0.00009 -0.00008 -0.00015 0.00026 0.00024 0.00023 0.00032 0.00031 0.00030 0.00032 0.00031 0.00030 0.00020 0.00028 0.00003 0.00011 -0.00016 -0.00018 -0.00001 -0.00002 -0.00002 -0.00005 -0.00010 -0.00013 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00004 0.00003 0.00001 0.00002 0.00000 0.00016 0.00005 -0.00006 0.00006 0.00007 -0.00003 0.00007 0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00012 0.00000 0.00002 0.00011 -0.00014 0.00002 -0.00010 -0.00002 -0.00001 -0.00004 -0.00006 0.00007 0.00003 0.00001 -0.00003 0.00005 0.00002 0.00003 -0.00007 0.00001 0.00000 -0.00003 0.00003 0.00005 -0.00006 -0.00002 0.00005 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00004 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00035 0.00005 0.00039 0.00001 0.00035 -0.00071 -0.00068 -0.00077 -0.00075 -0.00079 -0.00076 0.00038 0.00033 0.00037 0.00004 -0.00001 0.00003 -0.00030 -0.00035 -0.00040 0.00002 -0.00003 -0.00008 -0.00011 -0.00013 -0.00011 -0.00013 -0.00014 -0.00012 -0.00005 -0.00007 -0.00005 0.00008 0.00008 0.00008 0.00014 0.00014 0.00014 0.00012 0.00013 0.00013 0.00006 0.00017 0.00003 0.00015 -0.00007 -0.00012 -0.00004 -0.00009 0.00000 0.00006 -0.00011 -0.00005 0.00001 -0.00002 0.00006 0.00003 -0.00003 0.00004 -0.00009 -0.00002 0.00003 -0.00005 0.00006 -0.00002 0.00015 0.00001 -0.00013 -0.00004 0.00004 -0.00002 0.00005 0.00006 -0.00001 -0.00003 -0.00002 0.00000 0.00003 -0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00033 0.00021 0.00002 0.00008 0.00025 -0.00025 0.00000 -0.00004 0.00000 -0.00006 -0.00007 -0.00013 0.00009 0.00007 0.00011 -0.00002 0.00011 -0.00003 0.00001 -0.00009 0.00003 0.00004 -0.00007 0.00003 0.00008 -0.00008 0.00004 0.00005 -0.00007 -0.00002 -0.00001 0.00001 0.00004 -0.00002 -0.00004 0.00002 -0.00001 -0.00004 0.00006 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00055 -0.00039 -0.00033 -0.00018 -0.00052 -0.00037 -0.00163 -0.00144 -0.00188 -0.00169 -0.00179 -0.00161 -0.00011 -0.00013 -0.00015 -0.00027 -0.00029 -0.00031 -0.00108 -0.00114 -0.00123 -0.00093 -0.00099 -0.00108 -0.00030 -0.00031 -0.00036 -0.00037 -0.00038 -0.00043 -0.00014 -0.00015 -0.00020 0.00033 0.00033 0.00031 0.00046 0.00045 0.00044 0.00045 0.00044 0.00042 0.00026 0.00045 0.00006 0.00025 -0.00023 -0.00030 -0.00005 -0.00011 -0.00001 0.00001 -0.00021 -0.00018 -0.00001 -0.00003 0.00005 0.00004 -0.00004 0.00005 -0.00007 0.00003 0.00006 -0.00004 0.00008 -0.00002 4.45795 3.56676 3.56856 3.89545 3.29803 3.51755 2.80259 2.80615 2.91020 2.08779 2.08626 2.90416 2.08873 2.08496 2.66949 2.67952 2.07890 2.07730 2.07851 2.07666 2.67133 2.06850 2.66803 2.06985 2.67082 2.06892 2.67382 2.06919 2.06985 1.99659 1.77799 1.77121 1.97918 2.05406 1.85311 2.08532 2.09815 2.05011 1.95160 1.88068 1.90779 1.92063 1.91443 1.88733 1.91188 1.91172 1.93456 1.92117 1.92150 1.86256 2.13788 2.03414 2.11101 1.89351 1.84941 1.85196 1.97077 1.95831 1.93214 1.89925 1.84895 1.85376 1.96250 1.95647 1.93598 2.08076 2.09684 2.10530 2.08184 2.09882 2.10231 2.10001 2.08547 2.09769 2.09756 2.08656 2.09904 2.09499 2.09457 2.09356 1.72023 -1.07994 -0.43394 3.04907 -2.71587 0.76714 0.23571 -2.88701 2.42841 -0.69431 -1.61627 1.54419 -1.35247 2.81793 0.77081 1.45697 -0.65582 -2.70293 -1.85060 2.32381 0.27317 1.62570 -0.48308 -2.53372 -3.01912 -0.97458 1.22371 -0.92965 1.11488 -2.97002 1.14461 -3.09403 -0.89575 -3.08081 -1.03806 1.15728 -0.97777 1.06498 -3.02287 1.07078 3.11353 -0.97433 3.14046 -0.02695 -0.02081 3.09496 -3.13946 0.02392 0.02069 -3.09911 0.00674 3.14110 -3.10891 0.02545 -0.00644 -3.13936 3.11332 -0.01961 0.00721 3.13670 -3.12709 0.00240 -0.00734 -3.13684 3.12552 -0.00398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.005697 0.001477 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.744169e-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 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 5 10 11 5 6 9 7 8 10 17 18 11 19 20 12 13 21 22 23 24 14 25 15 26 16 27 16 28 29 2.359 1.8874 1.8885 2.0614 1.7452 1.8614 1.483 1.4849 1.54 1.1048 1.104 1.5368 1.1053 1.1033 1.4126 1.4179 1.1001 1.0993 1.0999 1.0989 1.4136 1.0946 1.4119 1.0953 1.4133 1.0948 1.4149 1.095 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 1 1 1 4 4 6 5 5 7 6 6 6 10 10 17 6 6 6 11 11 19 5 5 12 2 2 2 7 7 21 3 3 3 8 8 23 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 6 9 6 9 9 7 8 8 10 17 18 17 18 18 11 19 20 19 20 20 12 13 13 7 21 22 21 22 22 8 23 24 23 24 24 14 25 25 15 26 26 16 27 27 16 28 28 15 29 29 114.4149 101.8592 101.4814 113.3939 117.6746 106.19 119.4802 120.2179 117.4631 111.822 107.7595 109.3158 110.039 109.685 108.1297 109.5439 109.527 110.8441 110.0745 110.099 106.7149 122.4888 116.5519 120.9505 108.4853 105.9681 106.1073 112.9137 112.2073 110.7046 108.8196 105.9368 106.2102 112.444 112.0996 110.9223 119.2193 120.1425 120.6212 119.2817 120.2521 120.4543 120.3214 119.4888 120.1884 120.1816 119.5509 120.2656 120.0335 120.0108 119.9521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 1 1 4 4 9 9 1 1 4 4 6 6 5 5 5 8 8 8 5 5 5 7 7 7 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 5 5 13 13 5 5 12 12 9 9 25 25 9 9 26 26 12 12 27 27 13 13 28 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 8 7 8 7 8 12 13 12 13 12 13 10 17 18 10 17 18 11 19 20 11 19 20 2 21 22 2 21 22 2 21 22 3 23 24 3 23 24 3 23 24 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 98.5936 -61.8534 -24.844 174.709 -155.5779 43.975 13.5983 -165.3312 139.2452 -39.6843 -92.5029 88.5676 -77.4845 161.4628 44.1731 83.4936 -37.5591 -154.8489 -105.9696 133.21 15.722 93.1989 -27.6215 -145.1095 -172.9658 -55.8217 70.1335 -53.2441 63.9 -170.1448 65.5896 -177.2663 -51.3111 -176.5364 -59.4949 66.2891 -56.0487 60.9929 -173.2231 61.3253 178.3669 -55.8491 179.9206 -1.57 -1.1959 177.3135 -179.8648 1.3878 1.188 -177.5594 0.3869 179.9709 -178.1153 1.4688 -0.3681 -179.8702 178.3767 -1.1254 0.4159 179.7169 -179.1652 0.1358 -0.4241 -179.7256 179.0744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 303.5114609999999 AuxInfo=1/0/N:16,14,15,12,13,10,11,7,8,9,2,3,1,6,5,4/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.4,16.1/rA:29ClClClS1P4NCCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s4;s5;s6;s6;s5;s2s7;s3s8;s9;s9;s12;s13;s14s15;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.879835 0.000000 6.821608 6.713262 0.000000 3.364495 6.001366 5.284074 0.000000 2.037748 5.205947 5.023876 1.930109 0.000000 2.885564 4.013407 4.072785 3.130440 1.759536 0.000000 3.283608 2.691910 4.663451 3.573532 2.733076 1.494920 0.000000 4.267960 4.873881 2.685344 3.790149 2.753753 1.486800 2.511996 0.000000 3.002120 6.658039 5.269755 3.196257 1.831702 2.866349 4.235714 3.245818 0.000000 3.511277 1.791278 5.696946 4.896302 3.703217 2.426712 1.533278 3.430335 4.963957 0.000000 5.179183 5.569668 1.789525 3.580154 3.360679 2.557533 3.174687 1.533127 3.994201 4.439608 0.000000 3.304408 6.762104 5.776235 4.476177 2.790182 3.274803 4.652721 3.609426 1.398482 4.982718 4.721674 0.000000 4.126778 7.882898 5.539642 3.415991 2.797175 3.994059 5.334703 4.091113 1.394792 6.242648 4.431454 2.437332 0.000000 4.582383 8.079188 6.466167 5.605308 4.093757 4.588976 6.005193 4.662303 2.410349 6.290346 5.686135 1.397569 2.807444 0.000000 5.205483 9.036913 6.259099 4.807197 4.100415 5.127235 6.548226 5.045255 2.408709 7.327106 5.451268 2.804684 1.401226 2.427117 0.000000 5.390811 9.121322 6.685268 5.738385 4.609656 5.367803 6.829601 5.284457 2.778027 7.345871 6.001397 2.423484 2.425250 1.400857 1.397517 0.000000 4.369547 2.809605 4.104988 4.026794 3.530907 2.172158 1.116123 2.563250 4.963151 2.183695 2.824785 5.439965 5.933510 6.732140 7.138099 7.480934 0.000000 3.064295 2.900511 5.370103 3.113832 2.734955 2.201521 1.116893 3.356399 4.489846 2.181723 3.734108 5.105347 5.486584 6.492672 6.797940 7.224380 1.766940 0.000000 4.902906 4.526208 2.761141 4.801035 3.694147 2.105450 2.689882 1.120587 4.183753 3.226776 2.180476 4.270390 5.113550 5.257339 5.962087 6.022280 2.523444 3.726082 0.000000 4.463040 5.779925 2.936414 4.168812 2.942309 2.133779 3.450580 1.118066 2.743156 4.190606 2.185650 2.912363 3.495212 3.751395 4.219884 4.326214 3.656034 4.253779 1.774428 0.000000 4.150769 2.379725 5.436620 5.556797 4.174500 2.654523 2.203475 3.273580 5.113260 1.105693 4.459847 4.904371 6.412932 6.092312 7.358647 7.220163 2.597256 3.119513 2.769776 3.907554 0.000000 2.829009 2.378548 6.496836 4.961091 3.608284 2.764225 2.205563 4.008192 4.779017 1.107037 5.130620 4.684597 6.113386 5.984871 7.156149 7.100467 3.118542 2.530210 3.973981 4.583491 1.792433 0.000000 5.334876 5.053580 2.376794 3.580725 3.678549 2.807887 2.874805 2.211240 4.714786 4.234895 1.106983 5.505061 5.214217 6.589831 6.352861 6.958511 2.249748 3.272938 2.626565 3.127178 4.420440 5.030273 0.000000 5.159117 6.335088 2.368355 3.008848 3.165495 2.978980 3.768041 2.222687 3.631583 5.137322 1.108221 4.603414 3.754955 5.485582 4.801510 5.567712 3.603746 4.097040 3.125081 2.529589 5.278744 5.677404 1.784757 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5.700605 6.412526 7.882452 6.242796 3.868986 8.348211 6.936477 3.410425 3.413244 2.161198 2.159655 1.090959 8.513875 8.306062 6.917567 5.227697 8.157833 8.090939 7.932571 6.497273 4.305826 4.307210 2.486606 2.488031 0.000000 0.3413447 0.2225126 0.1732011 -14.04000 -9.96150 -9.95851 -9.95739 -9.95405 -9.95077 -9.93878 -9.93802 -9.93423 -9.93308 -9.93232 -9.20066 -9.17875 -9.17212 -7.66916 -7.02513 -7.01286 -7.01247 -7.00424 -6.99746 -6.99067 -6.99038 -6.98412 -6.98382 -6.46298 -5.69391 -5.68225 -5.68109 -4.68069 -4.67800 -4.67619 -0.88794 -0.82523 -0.80917 -0.80234 -0.79070 -0.73035 -0.71166 -0.69978 -0.69114 -0.64473 -0.59336 -0.58320 -0.57824 -0.56270 -0.52663 -0.49736 -0.47105 -0.46310 -0.44034 -0.43261 -0.42880 -0.41790 -0.40917 -0.40797 -0.40383 -0.38325 -0.37994 -0.37226 -0.36182 -0.36073 -0.34592 -0.33786 -0.33426 -0.33219 -0.29992 -0.29718 -0.27048 -0.26653 -0.26079 -0.25976 -0.25825 -0.25427 -0.24351 -0.23087 -0.20979 -0.09322 -0.06563 -0.05678 -0.01299 -0.00097 0.01145 0.01876 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6.062680 7.026844 0.000000 3.719421 5.218326 7.123383 0.000000 2.358966 5.176488 5.338220 2.061406 0.000000 3.209771 4.150470 4.138989 3.186227 1.745220 0.000000 4.080175 2.788783 4.956758 3.414761 2.791532 1.483039 0.000000 3.611922 4.882689 2.792953 4.585144 2.803449 1.484915 2.536844 0.000000 3.282933 6.873191 4.992533 3.358358 1.861415 2.884826 4.246096 3.257324 0.000000 3.853335 1.887444 5.796628 3.971904 3.450251 2.503804 1.540020 3.295809 5.131769 0.000000 4.976157 5.794949 1.888470 5.332608 3.721949 2.468522 3.352632 1.536817 3.625772 4.471328 0.000000 3.309959 7.728562 4.954127 4.565909 2.878413 3.749066 5.205216 3.646120 1.412648 5.889989 4.061654 0.000000 4.627780 7.530726 5.442059 3.646706 2.799117 3.633590 4.818898 4.102255 1.417938 5.959529 4.002295 2.463017 0.000000 4.674108 9.041440 5.343392 5.703768 4.181770 4.961191 6.428311 4.697916 2.437924 7.229478 4.744302 1.413606 2.832118 0.000000 5.678615 8.872866 5.796789 5.001848 4.127571 4.874616 6.120750 5.058128 2.441761 7.285107 4.694140 2.835189 1.411860 2.449754 0.000000 5.699469 9.551789 5.747663 5.886477 4.676632 5.427739 6.819394 5.309612 2.816761 7.838688 5.025347 2.452161 2.450297 1.413339 1.414916 0.000000 4.987157 2.897146 4.513916 4.396647 3.690922 2.102286 1.104827 2.630472 4.878068 2.181363 3.062412 5.785989 5.322813 6.900061 6.518111 7.218324 0.000000 4.542859 3.008103 5.781089 2.835505 2.907118 2.121648 1.104009 3.423870 4.399788 2.176216 4.032681 5.557747 4.734751 6.743828 6.086501 6.969083 1.788454 0.000000 3.992286 4.388984 2.928791 5.250825 3.602557 2.126929 2.613547 1.105290 4.306854 2.983053 2.179348 4.605572 5.196551 5.674723 6.161221 6.367358 2.497979 3.673299 0.000000 3.085584 5.661074 2.977892 4.824951 2.817555 2.142020 3.403204 1.103330 2.922291 3.925940 2.178192 2.903121 4.005744 3.963082 4.825297 4.806917 3.676900 4.241832 1.772140 0.000000 3.759977 2.432102 5.380431 4.779125 3.845748 2.775487 2.213851 3.068259 5.352941 1.100107 4.363116 5.873461 6.332115 7.196802 7.573003 7.949573 2.585869 3.112586 2.465225 3.570742 0.000000 3.365360 2.433531 6.553901 3.446791 3.230170 2.874520 2.204477 3.870455 5.047121 1.099263 5.152398 5.804405 5.934887 7.194152 7.298370 7.844790 3.105234 2.492069 3.738954 4.291330 1.809341 0.000000 5.682974 5.427721 2.432443 5.505961 4.210733 2.750821 3.165818 2.205059 4.363715 4.411430 1.099905 5.012177 4.538441 5.703758 5.294701 5.828270 2.573322 3.740402 2.558344 3.109538 4.433533 5.217964 0.000000 5.079509 6.544518 2.435692 5.154102 3.590960 2.799427 3.895087 2.200033 3.011477 5.131231 1.098910 3.482100 3.132394 3.963238 3.662235 4.041830 3.782139 4.366224 3.104969 2.520297 5.148511 5.660585 1.811257 0.000000 2.639442 7.533790 5.066875 4.836281 3.027229 3.830670 5.240137 3.605588 2.178680 5.651335 4.344569 1.094595 3.452365 2.184654 3.929374 3.446782 5.868558 5.729760 4.385588 2.669131 5.482846 5.513677 5.342000 4.014045 0.000000 5.045657 7.169117 5.882258 3.170986 2.892760 3.626649 4.538209 4.384625 2.185219 5.777154 4.242799 3.453024 1.095318 3.927120 2.181901 3.445272 5.031685 4.224203 5.426209 4.535544 6.319299 5.753092 4.528495 3.464411 4.353268 0.000000 5.127032 9.785332 5.703904 6.650835 5.050557 5.774708 7.255892 5.332994 3.429135 7.940815 5.420655 2.172694 3.926908 1.094826 3.442966 2.179985 7.708003 7.662289 6.210149 4.461918 7.787282 7.901924 6.443897 4.726921 2.510223 5.021816 0.000000 6.689329 9.507299 6.443376 5.557172 4.970428 5.642368 6.767203 5.889486 3.433832 8.030486 5.343359 3.930107 2.171912 3.443362 1.094967 2.182349 7.093414 6.613135 6.985463 5.776525 8.396927 8.069533 5.791768 4.275046 5.024168 2.507139 4.350063 0.000000 6.723393 10.613103 6.362910 6.929890 5.771771 6.478443 7.865691 6.270584 3.912079 8.909968 5.853017 3.443545 3.441517 2.178488 2.179277 1.095319 8.210246 8.013676 7.306730 5.749719 8.995385 8.936001 6.638646 4.843226 4.351448 4.349437 2.511707 2.513659 0.000000 0.3472578 0.2120044 0.1619956 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= 214 214 214 214 214 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 47341 LenC2= 8680 LenP2D= 25836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.07D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 213 213 213 213 213 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2561.76337329841 -2561.77565761462 -0.012284316210 -2561.98265617007 -0.206998555450 -2561.99497588469 -0.012319714621 -2562.05368318972 -0.058707305027 -2562.05736291311 -0.003679723397 -2562.05776260357 -0.000399690460 -2562.05779996216 -0.000037358588 -2562.05780491051 -0.000004948346 -2562.05789166003 -0.000086749522 -2562.05789181640 -0.000000156375 -2562.05789170192 0.000000114486 -2562.05789215840 -0.000000456485 -2562.05789219040 -0.000000032001 -2562.05789219113 -0.000000000728 -2562.05789219131 -0.000000000176 -2562.05789219144 -0.000000000131 -2562.05789219133 0.000000000106 -2562.05789219 18 2.554810940755e+03 -9.610708776947e+03 2.720808863490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56412223e+00 -5.31838132e-01 9.17956633e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 17 17 16 15 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008874116 0.070161583 0.027630896 -0.037470769 0.009642398 0.000271687 -0.001550230 -0.037471015 0.005634937 -0.007367078 0.000907982 -0.071442747 0.016778732 -0.052792104 0.028087850 -0.005520671 -0.007374977 -0.007107685 -0.002308565 0.000434272 0.005035197 0.003532473 -0.000902906 0.018369523 -0.010625413 0.000015741 -0.002673536 0.025875803 -0.003350686 0.006885637 0.000506234 0.027265034 -0.016659764 -0.003475288 0.002250620 0.012449770 0.005180645 -0.004202000 -0.012802962 0.001996624 0.000195172 0.008767218 0.006083186 -0.002485652 -0.006618338 0.010716595 -0.003304395 0.004992457 0.005565884 0.002639226 0.003750168 0.005732696 -0.003243370 0.004119673 0.003404145 0.002801213 -0.007354917 -0.006387257 0.002042075 -0.004491779 -0.000012970 -0.000384301 -0.004141506 -0.000969623 -0.004589516 -0.003611921 0.002507464 -0.000295424 0.003277684 -0.002587673 0.001600993 0.005540288 -0.002224352 0.000411477 -0.001848946 -0.004325707 0.001669491 0.001296535 0.000478231 0.000287577 0.003922420 0.002460019 -0.001091966 -0.002330700 0.002880980 -0.000836543 0.001052863 0.071442747 0.015622346 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2562.10126784807 -2562.10129549600 -0.000027647930 -2562.10129529034 0.000000205658 -2562.10129561226 -0.000000321921 -2562.10129565325 -0.000000040988 -2562.10129565723 -0.000000003981 -2562.10129565759 -0.000000000355 -2562.10129565760 -0.000000000009 -2562.10129565768 -0.000000000087 -2562.10129566 9 2.553711848493e+03 -9.515101683225e+03 2.673668089223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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|29 H 1S|2S 0.74385 1.22400 0.97439 1.01247 1.07983 0.93276 1.80035 1.79914 1.78710 0.22840 0.22861 0.23004 0.88178 0.86528 0.70359 1.00122 0.97351 0.74085 0.74383 1.22404 0.97398 1.01236 1.08263 0.92782 1.78523 1.80292 1.79920 0.22906 0.22774 0.22798 0.69636 0.92074 0.87391 0.63699 0.98027 0.90611 0.74383 1.22404 0.97398 1.01236 1.08281 0.92744 1.80303 1.78909 1.79521 0.22772 0.22879 0.22827 0.92234 0.74486 0.82344 0.97845 0.71953 0.82443 0.74114 1.22721 0.97903 1.00877 1.08623 0.91812 1.80628 1.79475 1.79182 0.21033 0.21219 0.21293 0.78936 0.64286 0.60045 0.91493 0.62501 0.58373 0.74233 1.22716 0.95629 1.02499 0.98563 0.73527 1.83041 1.83013 1.82778 0.16555 0.16467 0.16624 0.56609 0.57287 0.51907 0.38841 0.33857 0.61353 1.15935 0.83107 0.81126 0.78806 0.97026 0.95058 1.10407 0.22617 0.21921 0.33714 1.17436 0.81423 0.73750 0.61266 0.76515 0.95066 0.90824 0.05035 0.18295 0.14490 1.17435 0.81421 0.73723 0.61377 0.97139 0.78212 0.87435 0.20300 0.01897 0.13129 1.17439 0.81400 0.73907 0.57417 0.84267 0.82084 0.93525 -0.00554 0.17795 -0.08495 1.17447 0.81413 0.73768 0.75713 0.71250 0.96919 0.90112 0.08061 0.24435 0.16038 1.17449 0.81408 0.73794 0.76113 0.97836 0.74463 0.85535 0.27074 0.07191 0.14388 1.17441 0.81403 0.75817 0.54199 0.88245 0.77964 0.94172 0.04611 0.16645 0.16504 1.17442 0.81403 0.75776 0.54287 0.88322 0.78379 0.93374 0.06151 0.17879 0.15931 1.17442 0.81413 0.75753 0.52833 0.87952 0.78298 0.93968 0.06510 0.19136 0.08904 1.17442 0.81414 0.75776 0.52314 0.87811 0.78437 0.93978 0.05730 0.18766 0.09272 1.17445 0.81414 0.75966 0.53833 0.90408 0.77867 0.91151 0.16077 0.21149 -0.03737 0.51084 0.24277 0.50612 0.20858 0.51091 0.23203 0.51122 0.21412 0.51066 0.22544 0.50747 0.19390 0.51060 0.22183 0.50974 0.20130 0.50812 0.21154 0.51112 0.21398 0.51385 0.24289 0.51379 0.24303 0.51413 0.24447 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 Cl Cl Cl S P N C C C C C C C C C C H H H H H H H H H H H H H -0.207165 -0.051163 -0.049638 -0.145146 0.345008 -0.397165 -0.341003 -0.320668 0.012147 -0.551547 -0.552527 -0.270009 -0.289436 -0.222101 -0.209398 -0.215734 0.246389 0.285306 0.257061 0.274655 0.263905 0.298626 0.267566 0.288956 0.280342 0.274895 0.243261 0.243181 0.241402 0.00000 1.50465672e+00 -1.39396643e+00 -3.47440411e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8245 -3.5431 -0.8831 5.2877 -130.1778 -153.4484 -130.1314 0.0352 -1.2863 2.7971 7.7414 -15.5292 7.7878 0.0352 -1.2863 2.7971 314.7499 -73.1944 -88.7366 65.9409 -76.7260 -14.1922 75.1172 -41.1055 -42.8999 -5.6332 -5368.1391 -3135.0207 -1116.3762 369.4442 -100.0021 343.8088 208.4884 -53.2301 150.3688 -1367.1292 -970.8077 -701.3331 74.1486 -11.6121 112.7308 0 -2562.1012957 4.962E-9 1.42E-5 5.7555527,-11.5455976,5.7900449,0.0261751,-0.9562986,2.079595 C01 [X(C10H13Cl3N1P1S1)] 1.5046567 -1.3939664 -0.3474404 @ -0.000003711 0.000024188 0.000025293 -0.000009298 0.000004026 -0.000006436 -0.000006990 0.000032499 -0.000017142 -0.000003831 0.000016896 0.000001011 0.000041733 0.000014219 -0.000033864 -0.000005316 -0.000029564 -0.000024410 -0.000054622 0.000020998 -0.000028383 0.000012821 -0.000011852 0.000017516 -0.000002650 -0.000020041 0.000016376 0.000017968 -0.000005430 -0.000007731 -0.000003730 -0.000037087 0.000020777 0.000000978 0.000004423 0.000002348 0.000001322 0.000002554 -0.000002759 -0.000000275 -0.000003589 0.000008263 0.000001288 -0.000003330 0.000009357 0.000001596 -0.000000351 0.000006168 0.000019228 0.000000197 0.000003952 0.000017798 -0.000000978 0.000002108 -0.000008848 -0.000001149 0.000002370 -0.000004540 -0.000003055 -0.000009707 -0.000011192 0.000003778 -0.000011025 0.000006936 -0.000002612 -0.000010448 0.000002602 0.000002413 -0.000000176 0.000002203 0.000004316 0.000001489 -0.000009428 0.000001176 0.000005038 -0.000000905 -0.000004868 0.000003480 -0.000004826 0.000000182 0.000008469 0.000005005 -0.000003615 0.000006909 -0.000001316 -0.000004344 0.000011159 303.5114609999999 AuxInfo=1/0/N:16,14,15,12,13,10,11,7,8,9,2,3,6,5,4;1/E:(2,3)(4,5)(6,7)(8,9)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.1;/rA:29Cl0ClClS1PNCCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s6;s5;s2s7;s3s8;s9;s9;s12;s13;s14s15;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000250261 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H13Cl3NPS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.5114609999999 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,11,7,8,9,2,3,6,5,4;1/E:(2,3)(4,5)(6,7)(8,9)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.1;/rA:29Cl0ClClS1PNCCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s6;s5;s2s7;s3s8;s9;s9;s12;s13;s14s15;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-559.inp" -scrdir="/scratch/" chk=000250261-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 000250261 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 35 35 35 32 31 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 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 1.0078250 3 3 3 0 1 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000177 0.000056 0.093162 0.031552 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.477992e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1725.6204263504 226 496 226 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.5114609999999 AuxInfo=1/0/N:16,14,15,12,13,10,11,7,8,9,2,3,6,5,4;1/E:(2,3)(4,5)(6,7)(8,9)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.1;/rA:29Cl0ClClS1PNCCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s6;s5;s2s7;s3s8;s9;s9;s12;s13;s14s15;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.668077 0.000000 6.062679 7.026844 0.000000 3.719422 5.218327 7.123383 0.000000 2.358966 5.176488 5.338220 2.061406 0.000000 3.209770 4.150471 4.138989 3.186227 1.745219 0.000000 4.080176 2.788783 4.956758 3.414761 2.791532 1.483040 0.000000 3.611922 4.882690 2.792952 4.585144 2.803449 1.484916 2.536844 0.000000 3.282933 6.873192 4.992532 3.358358 1.861416 2.884825 4.246096 3.257323 0.000000 3.853335 1.887445 5.796628 3.971904 3.450251 2.503804 1.540020 3.295810 5.131769 0.000000 4.976157 5.794949 1.888471 5.332608 3.721949 2.468522 3.352632 1.536817 3.625772 4.471328 0.000000 3.309958 7.728562 4.954127 4.565909 2.878413 3.749065 5.205216 3.646120 1.412648 5.889989 4.061655 0.000000 4.627780 7.530727 5.442059 3.646707 2.799117 3.633590 4.818899 4.102255 1.417938 5.959529 4.002294 2.463017 0.000000 4.674108 9.041441 5.343392 5.703769 4.181770 4.961190 6.428312 4.697916 2.437923 7.229478 4.744302 1.413606 2.832118 0.000000 5.678615 8.872866 5.796789 5.001849 4.127571 4.874615 6.120750 5.058128 2.441761 7.285107 4.694139 2.835190 1.411859 2.449754 0.000000 5.699469 9.551789 5.747663 5.886477 4.676632 5.427739 6.819395 5.309611 2.816761 7.838687 5.025346 2.452161 2.450296 1.413339 1.414916 0.000000 4.987157 2.897146 4.513915 4.396648 3.690922 2.102286 1.104827 2.630472 4.878068 2.181363 3.062411 5.785989 5.322813 6.900061 6.518111 7.218324 0.000000 4.542859 3.008103 5.781089 2.835505 2.907118 2.121648 1.104008 3.423871 4.399788 2.176215 4.032681 5.557747 4.734752 6.743828 6.086501 6.969083 1.788455 0.000000 3.992285 4.388984 2.928790 5.250825 3.602557 2.126929 2.613548 1.105290 4.306853 2.983053 2.179348 4.605572 5.196551 5.674722 6.161221 6.367358 2.497978 3.673299 0.000000 3.085583 5.661074 2.977892 4.824951 2.817555 2.142019 3.403205 1.103330 2.922291 3.925940 2.178192 2.903121 4.005744 3.963082 4.825297 4.806916 3.676899 4.241832 1.772140 0.000000 3.759977 2.432103 5.380430 4.779125 3.845748 2.775487 2.213851 3.068259 5.352940 1.100107 4.363116 5.873460 6.332115 7.196801 7.573002 7.949572 2.585869 3.112586 2.465225 3.570742 0.000000 3.365361 2.433531 6.553901 3.446791 3.230170 2.874520 2.204477 3.870455 5.047122 1.099262 5.152398 5.804405 5.934888 7.194152 7.298371 7.844790 3.105234 2.492069 3.738954 4.291330 1.809340 0.000000 5.682974 5.427722 2.432443 5.505961 4.210732 2.750821 3.165818 2.205058 4.363714 4.411430 1.099905 5.012177 4.538441 5.703757 5.294701 5.828269 2.573322 3.740403 2.558344 3.109537 4.433533 5.217964 0.000000 5.079509 6.544518 2.435692 5.154103 3.590960 2.799427 3.895087 2.200032 3.011477 5.131231 1.098910 3.482100 3.132394 3.963238 3.662235 4.041830 3.782138 4.366224 3.104969 2.520297 5.148511 5.660585 1.811256 0.000000 2.639441 7.533790 5.066874 4.836281 3.027229 3.830669 5.240138 3.605588 2.178680 5.651335 4.344568 1.094595 3.452364 2.184654 3.929374 3.446782 5.868557 5.729760 4.385587 2.669130 5.482845 5.513677 5.341999 4.014045 0.000000 5.045656 7.169117 5.882258 3.170986 2.892759 3.626649 4.538209 4.384625 2.185219 5.777153 4.242799 3.453024 1.095318 3.927120 2.181901 3.445272 5.031685 4.224203 5.426209 4.535544 6.319298 5.753092 4.528494 3.464411 4.353268 0.000000 5.127032 9.785332 5.703904 6.650835 5.050557 5.774707 7.255892 5.332994 3.429134 7.940815 5.420654 2.172694 3.926908 1.094826 3.442966 2.179985 7.708003 7.662289 6.210149 4.461918 7.787281 7.901924 6.443896 4.726921 2.510223 5.021816 0.000000 6.689329 9.507300 6.443377 5.557172 4.970428 5.642368 6.767204 5.889485 3.433832 8.030486 5.343359 3.930108 2.171912 3.443362 1.094966 2.182349 7.093414 6.613136 6.985463 5.776525 8.396926 8.069534 5.791768 4.275047 5.024168 2.507139 4.350063 0.000000 6.723392 10.613104 6.362910 6.929891 5.771771 6.478443 7.865691 6.270584 3.912079 8.909968 5.853017 3.443545 3.441516 2.178489 2.179277 1.095319 8.210246 8.013676 7.306730 5.749719 8.995385 8.936001 6.638646 4.843227 4.351448 4.349438 2.511707 2.513659 0.000000 C10H13Cl3NPS 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 0 303.5114609999999 AuxInfo=1/0/N:16,14,15,12,13,10,11,7,8,9,2,3,6,5,4;1/E:(2,3)(4,5)(6,7)(8,9)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.1;/rA:29Cl0ClClS1PNCCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s6;s5;s2s7;s3s8;s9;s9;s12;s13;s14s15;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3472578 0.2120044 0.1619956 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= 10153 NPrTT= 47341 LenC2= 8680 LenP2D= 25836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.07D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 213 213 213 213 213 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2561.81442139569 -2561.76043832391 0.053983071783 -2561.96237771050 -0.201939386590 -2562.04276696230 -0.080389251802 -2562.09813362652 -0.055366664219 -2562.09928358669 -0.001149960175 -2562.10096741570 -0.001683829010 -2562.10114190141 -0.000174485709 -2562.10116571127 -0.000023809856 -2562.10124917256 -0.000083461289 -2562.10124858456 0.000000588003 -2562.10124959816 -0.000001013603 -2562.10124989313 -0.000000294968 -2562.10124996432 -0.000000071189 -2562.10124996875 -0.000000004434 -2562.10124996945 -0.000000000705 -2562.10124996943 0.000000000020 -2562.10124996940 0.000000000031 -2562.10124997 18 2.553711936113e+03 -9.515101390708e+03 2.673667778276e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023070. IVT= 174916 IEndB= 174916 NGot= 939524096 MDV= 610349455 LenX= 610349455 LenY= 610297938 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334856984. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.31D-14 1.11D-09 XBig12= 4.56D+02 1.22D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.31D-14 1.11D-09 XBig12= 1.42D+02 2.42D+00. 87 vectors produced by pass 2 Test12= 1.31D-14 1.11D-09 XBig12= 8.15D-01 1.17D-01. 87 vectors produced by pass 3 Test12= 1.31D-14 1.11D-09 XBig12= 1.06D-03 2.40D-03. 73 vectors produced by pass 4 Test12= 1.31D-14 1.11D-09 XBig12= 1.58D-07 3.41D-05. 6 vectors produced by pass 5 Test12= 1.31D-14 1.11D-09 XBig12= 1.04D-11 2.11D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.11D-09 XBig12= 1.92D-15 6.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 430 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.400 -15.470 167.381 -7.660 16.398 167.628 369.175 -54.471 321.684 -40.789 70.237 416.540 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1972.200S 2018-02-10T18:26:18.000+01:00 -100.70166 -100.69399 -100.68664 -88.07938 -76.48772 -14.06368 -9.97397 -9.97278 -9.96599 -9.96531 -9.96494 -9.94823 -9.94533 -9.94264 -9.94201 -9.94089 -9.18025 -9.17260 -9.16483 -7.67988 -7.00603 -6.99841 -6.99244 -6.99214 -6.98864 -6.98479 -6.98446 -6.97827 -6.97804 -6.46018 -5.70634 -5.69335 -5.69145 -4.67694 -4.67644 -4.67478 -0.89116 -0.81632 -0.78861 -0.77756 -0.74874 -0.71728 -0.71130 -0.70640 -0.68788 -0.65155 -0.59978 -0.59317 -0.58183 -0.57262 -0.52956 -0.50074 -0.47229 -0.47083 -0.44265 -0.43604 -0.43440 -0.42172 -0.41736 -0.40961 -0.39386 -0.38676 -0.37424 -0.36614 -0.36461 -0.35300 -0.34933 -0.34416 -0.33687 -0.33606 -0.27470 -0.27308 -0.27014 -0.26826 -0.26547 -0.26444 -0.26139 -0.25792 -0.24163 -0.22746 -0.22324 -0.12498 -0.08889 -0.07365 -0.05067 -0.04196 -0.02966 0.00757 0.01380 0.06284 0.06483 0.07075 0.08444 0.08783 0.09344 0.10584 0.10929 0.11838 0.12373 0.12565 0.13196 0.14142 0.15656 0.16305 0.18173 0.18443 0.18938 0.19803 0.20152 0.22355 0.23114 0.23717 0.24797 0.25300 0.26265 0.26952 0.28417 0.28805 0.30784 0.31755 0.31963 0.32483 0.33302 0.33705 0.34611 0.36564 0.36659 0.37204 0.37981 0.38514 0.39202 0.39671 0.41320 0.41947 0.42787 0.43447 0.44363 0.46635 0.48922 0.51235 0.53153 0.55641 0.56301 0.57796 0.57965 0.58821 0.59335 0.60861 0.61590 0.63066 0.64038 0.65938 0.66952 0.68657 0.69414 0.70201 0.71447 0.71876 0.73212 0.73626 0.74237 0.75517 0.81127 0.83018 0.84740 0.85062 0.87337 0.88076 0.89625 0.91347 0.92706 0.94274 0.95082 0.99112 0.99343 1.02155 1.04982 1.08373 1.09072 1.12387 1.12747 1.13758 1.16021 1.17329 1.20417 1.23899 1.28954 1.37708 1.40710 1.46489 4.62099 4.72359 4.74898 5.11883 5.13752 5.21499 5.89208 5.89225 5.89871 5.89970 5.90272 5.90880 5.91380 5.92758 5.94221 6.32893 7.28201 8.62701 8.64351 8.66956 22.28361 22.43929 22.47658 22.51047 22.51896 22.56871 22.60260 22.61035 22.63570 22.73742 31.43620 166.71261 191.47528 217.49565 217.51188 217.54535 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 Cl Cl Cl S P N C C C C C C C C C C H H H H H H H H H H H H H -0.207207 -0.051155 -0.049627 -0.145333 0.345568 -0.397277 -0.341046 -0.320668 0.011904 -0.551566 -0.552612 -0.270034 -0.289161 -0.222132 -0.209352 -0.215763 0.246399 0.285314 0.257064 0.274658 0.263908 0.298614 0.267592 0.288970 0.280324 0.274797 0.243265 0.243158 0.241400 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 Cl Cl S P N C C C C C C C C C C -0.207207 -0.051155 -0.049627 -0.145333 0.345568 -0.397277 0.190667 0.211054 0.011904 0.010955 0.003950 0.010290 -0.014364 0.021132 0.033806 0.025637 0.00000 -1.81006032e+00 8.01229360e-01 -6.40297474e-01 2.28399945e+02 -1.54702559e+01 1.67380894e+02 -7.66027909e+00 1.63984479e+01 1.67627652e+02 -9.4184 -5.8018 -0.0028 -0.0024 0.0011 4.0518 17.5773 24.3083 30.8488 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8559 24.0623 30.7916 36.5405 54.8469 80.8688 82.0817 92.9132 115.6370 133.6861 158.6874 175.8332 199.2155 212.3795 217.4793 240.8025 262.6677 307.5081 352.1210 396.8194 408.9780 417.6312 477.2249 495.4846 590.8946 611.7528 662.0697 691.3145 693.5213 700.1902 712.3258 764.9765 770.3348 772.3969 859.0806 939.5361 946.0318 983.6607 985.5301 996.4787 1006.8217 1018.6182 1033.0985 1043.7792 1055.0258 1077.2945 1084.9619 1107.4064 1178.0210 1194.2846 1195.1767 1227.3329 1251.1665 1258.0713 1282.5380 1310.5101 1321.1229 1345.4762 1352.5914 1378.7553 1424.9542 1445.9596 1451.5413 1458.4989 1462.4160 1479.1224 1584.8933 1588.9003 3014.8657 3018.1982 3063.6828 3064.8637 3078.6915 3082.4352 3136.9778 3144.1072 3151.4220 3152.2901 3152.7434 3162.6856 3174.6192 4.9835 10.3715 6.9945 11.4001 12.5298 2.9039 4.5002 2.4043 11.5298 10.4437 7.7907 6.9566 6.2201 4.5452 4.2562 9.5351 5.8797 4.7202 4.7782 2.8305 4.1465 10.5760 5.2972 4.9648 9.0453 6.6736 8.3976 6.6615 2.5007 4.4248 4.0727 1.5220 1.1747 1.1898 1.2432 1.3919 2.7294 6.2465 1.3841 1.4866 1.3338 3.3597 2.7707 2.1377 2.6028 2.3821 1.6919 1.8366 1.0535 1.2045 1.8349 1.5608 1.1571 1.1549 1.1415 1.3213 1.2041 1.2293 1.2500 8.3956 2.1063 1.0794 1.0949 1.0931 1.9748 1.0736 5.9838 5.8708 1.0604 1.0605 1.0573 1.0569 1.1023 1.1047 1.0857 1.0885 1.1119 1.1071 1.0977 1.0966 1.1017 0.0008 0.0035 0.0039 0.0090 0.0222 0.0112 0.0179 0.0122 0.0908 0.1100 0.1156 0.1267 0.1454 0.1208 0.1186 0.3258 0.2390 0.2630 0.3491 0.2626 0.4086 1.0868 0.7108 0.7182 1.8608 1.4715 2.1688 1.8757 0.7087 1.2781 1.2176 0.5248 0.4107 0.4182 0.5406 0.7239 1.4392 3.5610 0.7920 0.8697 0.7966 2.0539 1.7423 1.3722 1.7069 1.6288 1.1734 1.3270 0.8613 1.0122 1.5443 1.3852 1.0672 1.0769 1.1063 1.3370 1.2382 1.3111 1.3474 9.4032 2.5198 1.3297 1.3592 1.3700 2.4883 1.3839 8.8559 8.7325 5.6788 5.6916 5.8468 5.8492 6.1555 6.1843 6.2951 6.3397 6.5063 6.4818 6.4285 6.4629 6.5418 0.2744 0.5404 0.5715 0.1085 2.0847 1.9864 1.2552 3.1989 0.4905 1.8936 2.8586 6.6988 0.1992 6.9600 1.8883 8.7705 9.8727 10.4727 4.2657 0.0651 26.0786 48.6777 23.4921 37.5425 40.1221 4.9047 2.3826 5.2734 14.9042 132.0671 142.0892 24.7989 12.6423 20.6461 0.0695 1.1093 99.0086 3.5969 0.3581 2.8429 0.0442 1.4547 3.8857 16.1644 8.5648 27.4051 5.2351 47.6976 0.0193 2.5373 54.8237 3.5819 13.4584 12.1837 5.0647 7.0138 9.5645 3.5552 0.5665 0.4996 23.6045 9.4661 1.5765 26.9296 12.9982 13.4383 0.4700 0.5347 9.5654 10.5946 7.7627 12.8099 5.1312 1.3021 0.3660 3.2715 6.1408 10.4568 1.5894 8.6413 25.0609 17 17 17 16 15 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.05 0.00 0.04 -0.05 -0.04 -0.11 -0.08 0.12 0.01 0.00 0.02 0.01 0.02 0.00 0.04 0.01 0.00 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