Gaussian 09 GINC-KIMIK2022 CBGUSER 000194876 EM64L-G09RevD.01 2-Nov-2017 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 181.57739999999995 0 1 AuxInfo=1/0/N:13,11,12,6,9,10,4,8,5,3,7,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,11.3/rA:29ClNCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s4;s1s6;s7;s7;s9;s10;s11s12;s3;s3;s4;s4;s5;s5;s2;s6;s6;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10338.inp" -scrdir="/scratch/" chk=000194876.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 000194876 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 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 1 1 34.9688527 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 1.0078250 1.0078250 3 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 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 8 3 5 20 4 14 15 7 16 17 6 18 19 8 21 22 9 10 23 24 11 25 12 26 13 27 13 28 29 1.7966 1.4956 1.4953 1.0262 1.5397 1.1115 1.1135 1.5037 1.108 1.112 1.5381 1.1137 1.1117 1.5209 1.1089 1.1127 1.4033 1.4036 1.1055 1.106 1.3976 1.0876 1.3971 1.0885 1.3983 1.0887 1.3987 1.0888 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 2 4 4 14 3 3 3 7 7 16 2 2 2 6 6 18 5 5 5 8 8 21 4 4 9 1 1 1 6 6 23 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 20 20 4 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 8 21 22 21 22 22 9 10 10 6 23 24 23 24 24 11 25 25 12 26 26 13 27 27 13 28 28 12 29 29 111.5792 109.7668 109.7378 108.9313 113.4784 108.1194 109.962 109.5388 106.7273 110.3397 110.5522 109.3962 110.7655 110.7472 104.9129 108.7913 107.7038 113.3052 109.9318 110.2441 106.7939 110.7698 110.5907 109.5891 110.3292 110.34 105.0775 120.3027 120.1465 119.5497 108.6326 107.1669 107.1919 112.5451 112.3324 108.7061 120.0979 120.0814 119.8207 120.1123 119.9482 119.9395 120.2407 119.8245 119.9347 120.2311 119.8354 119.9335 119.768 120.1257 120.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 5 5 5 20 20 20 3 3 3 20 20 20 2 2 2 14 14 14 15 15 15 3 3 16 16 17 17 2 2 2 18 18 18 19 19 19 5 5 5 21 21 21 22 22 22 4 4 10 10 4 4 9 9 7 7 25 25 7 7 26 26 9 9 27 27 10 10 28 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 14 15 4 14 15 6 18 19 6 18 19 7 16 17 7 16 17 7 16 17 9 10 9 10 9 10 8 21 22 8 21 22 8 21 22 1 23 24 1 23 24 1 23 24 11 25 11 25 12 26 12 26 13 27 13 27 13 28 13 28 12 29 12 29 11 29 11 29 -179.1983 -56.3457 61.8382 -57.325 65.5275 -176.2885 178.1453 -62.7366 55.1514 56.2553 175.3734 -66.7386 -175.3524 61.7726 -53.2759 59.7097 -63.1653 -178.2138 -57.2797 179.8454 64.7968 -92.3847 87.2424 30.3656 -150.0073 146.3388 -34.034 174.1451 -63.212 52.1696 56.4303 179.0733 -65.5451 -61.0414 61.6016 176.9832 178.366 59.8615 -63.2276 55.5712 -62.9332 173.9776 -60.0992 -178.6037 58.3071 179.8123 -0.2829 0.1829 -179.9123 -179.802 0.2599 -0.1721 179.8899 -0.0923 179.8658 -179.9974 -0.0393 0.0705 -179.8781 -179.9914 0.0599 -0.0104 179.9309 -179.9684 -0.0272 0.0213 -179.92 179.9699 0.0286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 174 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= 6555 NPrTT= 32198 LenC2= 5643 LenP2D= 18500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.06D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00175 0.00246 0.00340 0.00430 0.00432 0.01518 0.01692 0.02065 0.02079 0.02094 0.02105 0.02110 0.02117 0.02119 0.02123 0.03659 0.04141 0.04167 0.04249 0.04417 0.04947 0.05438 0.05488 0.05561 0.05701 0.08210 0.08863 0.09022 0.09288 0.11748 0.12096 0.12543 0.12601 0.12756 0.15355 0.15970 0.15994 0.16000 0.16000 0.16008 0.16026 0.19519 0.21787 0.21905 0.21993 0.22000 0.22149 0.22346 0.22945 0.23466 0.24722 0.24927 0.28565 0.29396 0.30600 0.32226 0.32257 0.32304 0.32383 0.32420 0.32435 0.32612 0.32771 0.32857 0.32989 0.33072 0.33230 0.34715 0.34952 0.34991 0.35032 0.35109 0.35975 0.41624 0.41677 0.43962 0.45185 0.45847 0.46007 0.47880 RFO step: Lambda=-3.00342189D-09. 1 2 0.00076005 0.00000042 0.00000034 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 D67 D68 D69 3.58011 2.79297 2.79148 1.94762 2.92932 2.11491 2.09323 2.87435 2.09594 2.08863 2.92287 2.09510 2.11856 2.88825 2.09354 2.08673 2.68188 2.68155 2.08097 2.08076 2.67057 2.07421 2.67080 2.07371 2.67270 2.07135 2.67265 2.07129 2.07082 2.00631 1.94507 1.94371 1.93038 1.97625 1.88753 1.90300 1.90463 1.85969 1.95487 1.89634 1.88124 1.92051 1.93876 1.86941 1.92399 1.88208 1.97243 1.91270 1.91144 1.85935 1.94489 1.91430 1.90080 1.90592 1.92485 1.87163 2.10981 2.10673 2.06607 1.92802 1.83320 1.83414 1.96885 1.96583 1.92440 2.11082 2.08329 2.08905 2.11062 2.08186 2.09069 2.09634 2.09306 2.09378 2.09652 2.09245 2.09419 2.08600 2.09856 2.09861 3.09342 -1.04793 1.00870 -0.95722 1.18462 -3.04194 -3.10632 -1.01885 1.03155 0.94364 3.03111 -1.20168 -3.11210 1.04586 -0.97429 0.98715 -1.13808 3.12496 -1.03772 3.12024 1.10009 -1.50905 1.59564 0.60226 -2.57624 2.66940 -0.50910 3.13647 -1.03414 1.00922 1.06766 -3.10295 -1.05959 -0.96611 1.14647 -3.09336 3.12951 1.08374 -1.10864 1.01205 -1.03372 3.05708 -1.04041 -3.08618 1.00462 3.10360 -0.04646 -0.00193 3.13120 -3.10371 0.04464 0.00188 -3.13295 0.00029 3.13727 -3.13282 0.00417 -0.00020 -3.13605 3.13460 -0.00125 0.00144 3.13753 -3.13555 0.00055 -0.00148 -3.13758 3.13436 -0.00173 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00078 -0.00090 -0.00082 -0.00079 -0.00090 -0.00079 -0.00076 -0.00087 0.00002 0.00010 0.00002 0.00010 -0.00003 -0.00007 -0.00003 -0.00006 0.00001 0.00002 -0.00007 -0.00006 0.00001 -0.00001 0.00004 0.00003 -0.00003 0.00000 -0.00004 -0.00001 0.00002 -0.00001 0.00004 0.00001 -0.00006 -0.00002 -0.00002 0.00001 -0.00005 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00011 0.00008 0.00009 0.00008 0.00005 0.00006 -0.00006 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0.00004 -0.00003 0.00002 -0.00003 0.00002 -0.00004 -0.00001 -0.00007 0.00002 0.00009 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00025 0.00024 0.00023 0.00012 0.00011 0.00010 -0.00006 -0.00003 -0.00003 0.00005 0.00008 0.00008 0.00004 0.00001 0.00003 0.00005 0.00002 0.00004 0.00007 0.00004 0.00006 -0.00100 -0.00097 -0.00095 -0.00091 -0.00103 -0.00099 -0.00053 -0.00051 -0.00060 -0.00051 -0.00049 -0.00058 -0.00055 -0.00053 -0.00061 -0.00102 -0.00100 -0.00108 -0.00100 -0.00098 -0.00106 -0.00099 -0.00097 -0.00105 0.00005 0.00008 0.00001 0.00004 -0.00005 -0.00004 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00005 -0.00003 0.00002 -0.00003 0.00002 -0.00007 -0.00005 -0.00002 0.00000 0.00007 0.00005 0.00002 0.00000 3.58024 2.79298 2.79147 1.94762 2.92928 2.11492 2.09324 2.87438 2.09594 2.08865 2.92290 2.09510 2.11854 2.88818 2.09354 2.08673 2.68185 2.68155 2.08098 2.08075 2.67058 2.07419 2.67079 2.07371 2.67269 2.07134 2.67266 2.07128 2.07082 2.00626 1.94505 1.94366 1.93041 1.97623 1.88754 1.90298 1.90462 1.85969 1.95484 1.89640 1.88129 1.92052 1.93874 1.86934 1.92396 1.88205 1.97243 1.91275 1.91143 1.85936 1.94496 1.91425 1.90077 1.90592 1.92489 1.87160 2.10983 2.10670 2.06609 1.92798 1.83319 1.83407 1.96887 1.96592 1.92440 2.11081 2.08329 2.08906 2.11061 2.08187 2.09069 2.09634 2.09306 2.09377 2.09652 2.09246 2.09418 2.08600 2.09856 2.09860 3.09367 -1.04769 1.00893 -0.95710 1.18473 -3.04183 -3.10638 -1.01888 1.03153 0.94369 3.03119 -1.20159 -3.11205 1.04587 -0.97425 0.98720 -1.13806 3.12500 -1.03765 3.12028 1.10015 -1.51005 1.59467 0.60132 -2.57715 2.66837 -0.51009 3.13594 -1.03465 1.00863 1.06715 -3.10344 -1.06016 -0.96666 1.14594 -3.09397 3.12849 1.08275 -1.10972 1.01104 -1.03470 3.05601 -1.04140 -3.08715 1.00357 3.10364 -0.04638 -0.00192 3.13124 -3.10375 0.04460 0.00187 -3.13296 0.00032 3.13726 -3.13282 0.00412 -0.00022 -3.13603 3.13457 -0.00123 0.00137 3.13749 -3.13557 0.00055 -0.00142 -3.13753 3.13438 -0.00173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.002954 0.000760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.561469e-09 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 8 3 5 20 4 14 15 7 16 17 6 18 19 8 21 22 9 10 23 24 11 25 12 26 13 27 13 28 29 1.8945 1.478 1.4772 1.0306 1.5501 1.1192 1.1077 1.521 1.1091 1.1053 1.5467 1.1087 1.1211 1.5284 1.1079 1.1042 1.4192 1.419 1.1012 1.1011 1.4132 1.0976 1.4133 1.0974 1.4143 1.0961 1.4143 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 2 2 2 4 4 14 3 3 3 7 7 16 2 2 2 6 6 18 5 5 5 8 8 21 4 4 9 1 1 1 6 6 23 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 20 20 4 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 8 21 22 21 22 22 9 10 10 6 23 24 23 24 24 11 25 25 12 26 26 13 27 27 13 28 28 12 29 29 114.9531 111.4444 111.3663 110.6024 113.2306 108.1477 109.0338 109.1272 106.5524 112.0059 108.6523 107.7871 110.0369 111.0827 107.1093 110.2365 107.8352 113.0118 109.5897 109.5174 106.533 111.4338 109.6813 108.9078 109.2011 110.2858 107.2368 120.8831 120.707 118.3771 110.4673 105.0346 105.0886 112.8069 112.6339 110.2601 120.9409 119.3635 119.6938 120.9294 119.2819 119.7876 120.1115 119.9235 119.9645 120.1219 119.8888 119.9885 119.5191 120.2388 120.2413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 5 5 5 20 20 20 3 3 3 20 20 20 2 2 2 14 14 14 15 15 15 3 3 16 16 17 17 2 2 2 18 18 18 19 19 19 5 5 5 21 21 21 22 22 22 4 4 10 10 4 4 9 9 7 7 25 25 7 7 26 26 9 9 27 27 10 10 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 14 15 4 14 15 6 18 19 6 18 19 7 16 17 7 16 17 7 16 17 9 10 9 10 9 10 8 21 22 8 21 22 8 21 22 1 23 24 1 23 24 1 23 24 11 25 11 25 12 26 12 26 13 27 13 27 13 28 13 28 12 29 12 29 11 29 11 177.2401 -60.0419 57.7945 -54.8446 67.8735 -174.2902 -177.9789 -58.3756 59.1037 54.0665 173.6698 -68.8509 -178.31 59.9236 -55.8225 56.5594 -65.207 179.0469 -59.4568 178.7768 63.0307 -86.462 91.4233 34.507 -147.6077 152.9455 -29.1692 179.7065 -59.2518 57.8243 61.1724 -177.7859 -60.7098 -55.354 65.6876 -177.2363 179.3076 62.0939 -63.5206 57.9859 -59.2279 175.1576 -59.6113 -176.825 57.5605 177.8229 -2.6619 -0.1106 179.4046 -177.8294 2.5579 0.108 -179.5048 0.0165 179.7525 -179.4971 0.2389 -0.0112 -179.6824 179.5996 -0.0716 0.0823 179.7675 -179.6536 0.0316 -0.085 -179.7701 179.5859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 181.57739999999995 AuxInfo=1/0/N:13,11,12,6,9,10,4,8,5,3,7,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,11.3/rA:29ClNCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s4;s1s6;s7;s7;s9;s10;s11s12;s3;s3;s4;s4;s5;s5;s2;s6;s6;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.160387 0.000000 6.502284 1.495557 0.000000 7.619726 2.470089 1.539656 0.000000 4.102710 1.495328 2.473398 3.818588 0.000000 2.699390 2.466467 3.815519 4.933274 1.538090 0.000000 8.947869 3.801959 2.498188 1.503662 4.969423 6.249684 0.000000 1.796570 3.818416 4.988495 6.270161 2.517509 1.520878 7.479888 0.000000 9.730034 4.673514 3.353029 2.521798 5.745963 7.050984 1.403266 8.244377 0.000000 9.598608 4.578080 3.304085 2.520146 5.647737 6.946569 1.403638 8.096693 2.425317 0.000000 11.005043 5.967785 4.566134 3.805582 6.957965 8.330451 2.426782 9.455926 1.397559 2.796384 0.000000 10.888818 5.893117 4.530029 3.804200 6.876828 8.242018 2.426851 9.327286 2.796630 1.397062 2.419468 0.000000 11.538138 6.488529 5.051993 4.309165 7.456372 8.863393 2.805511 9.949348 2.424226 2.424037 1.398311 1.398725 0.000000 6.775064 2.190148 1.111525 2.185072 2.755647 4.171128 2.748765 5.190870 3.148810 3.720965 4.302747 4.736184 4.980034 0.000000 6.718489 2.124265 1.113537 2.181122 2.717597 4.129379 2.723500 5.113865 3.747263 3.053113 4.744560 4.218832 4.942047 1.785477 0.000000 7.683952 2.741531 2.189999 1.108034 4.129750 5.060530 2.161055 6.470060 2.675608 3.390052 4.048825 4.551236 4.816617 2.552783 3.106465 0.000000 7.594635 2.656849 2.178115 1.111978 4.072869 4.988404 2.163820 6.372415 3.381658 2.689919 4.544837 4.057511 4.817134 3.101449 2.543340 1.760228 0.000000 4.419063 2.118759 2.718752 4.123677 1.113685 2.184927 5.095293 2.740263 5.996563 5.512660 7.090005 6.686281 7.395256 3.101672 2.485856 4.684545 4.278757 0.000000 4.426019 2.187985 2.744098 4.170801 1.111713 2.187455 5.158316 2.781315 5.693219 5.955978 6.853920 7.072745 7.471548 2.557728 3.078091 4.384458 4.675737 1.786518 0.000000 5.210577 1.026176 2.080331 2.649631 2.079777 2.637006 4.069402 4.083306 4.752443 5.054824 6.121496 6.358151 6.814353 2.525766 2.980558 2.482898 2.905133 2.975930 2.530347 0.000000 2.851115 2.750276 4.129366 5.074121 2.189795 1.108945 6.454421 2.171337 7.117611 7.324218 8.453449 8.627264 9.132396 4.373562 4.691931 4.956104 5.196869 3.110140 2.546478 2.483537 0.000000 2.893870 2.647309 4.071574 4.980334 2.179793 1.112725 6.354879 2.174326 7.312148 6.926048 8.599032 8.273557 9.027508 4.676857 4.299274 5.160472 4.785322 2.556213 3.105093 2.875545 1.763485 0.000000 2.371093 4.200678 5.195317 6.563363 2.799470 2.196438 7.680358 1.105458 8.286986 8.381113 9.457750 9.539670 10.033510 5.160095 5.370560 6.713654 6.840246 3.103155 2.605047 4.398835 2.566391 3.113945 0.000000 2.371817 4.152890 5.183021 6.515287 2.823541 2.194226 7.629434 1.106001 8.493563 8.066672 9.631163 9.257334 9.980005 5.464309 5.067944 6.886873 6.546087 2.586852 3.202906 4.644867 3.107411 2.536297 1.797084 0.000000 9.470803 4.593579 3.448348 2.730578 5.633933 6.850096 2.163827 8.054030 1.087649 3.412968 2.155912 3.884269 3.407832 3.048919 4.103511 2.477457 3.706774 6.069159 5.461952 4.462965 6.760646 7.206828 8.017522 8.436130 0.000000 9.226400 4.416595 3.360898 2.725683 5.451797 6.654868 2.163419 7.780313 3.412782 1.088467 3.884849 2.157409 3.409322 4.034076 2.903013 3.719296 2.501039 5.186603 5.937255 5.016736 7.139735 6.490100 8.187271 7.651972 4.314425 0.000000 11.688441 6.748907 5.380093 4.677117 7.685856 9.047361 3.412283 10.145536 2.156856 3.885125 1.088741 3.406502 2.158709 4.955847 5.645904 4.746208 5.486971 7.889104 7.462169 6.807345 9.089722 9.395853 10.057630 10.381199 2.479913 4.973589 0.000000 11.493273 6.631301 5.325680 4.675313 7.554958 8.902242 3.412537 9.931524 3.885469 2.156607 3.406520 1.088840 2.159150 5.615630 4.846740 5.497163 4.758945 7.234745 7.817336 7.183271 9.376087 8.860681 10.194583 9.757327 4.973108 2.482007 4.306259 0.000000 12.567744 7.553658 6.102211 5.396757 8.474771 9.905402 3.893102 10.950986 3.409726 3.409368 2.159791 2.159956 1.087592 5.977292 5.937823 5.883492 5.883619 8.370942 8.449684 7.890162 10.189442 10.083380 11.003753 10.949769 4.305236 4.306795 2.487470 2.487593 0.000000 3.2088342 0.1524834 0.1506321 -9.90918 -9.90477 -9.90125 -9.90116 -9.89971 -9.89907 -9.89867 -9.89706 -9.16373 -6.98918 -6.97558 -6.97548 -0.82585 -0.78974 -0.78327 -0.71689 -0.68968 -0.67696 -0.64184 -0.58792 -0.55809 -0.54722 -0.54254 -0.52009 -0.46217 -0.44679 -0.42698 -0.41815 -0.41443 -0.39940 -0.39269 -0.37590 -0.36951 -0.36720 -0.36466 -0.34162 -0.33550 -0.32081 -0.31205 -0.30993 -0.30129 -0.29050 -0.28990 -0.24791 -0.24741 -0.22678 -0.21737 -0.17750 -0.03383 -0.03169 0.00687 0.05796 0.08810 0.08952 0.09339 0.10232 0.10534 0.12015 0.13193 0.13606 0.13955 0.14193 0.14659 0.15027 0.16251 0.17262 0.17664 0.18091 0.18223 0.19237 0.19424 0.20518 0.22263 0.23076 0.23319 0.24622 0.25545 0.26727 0.28280 0.28417 0.28803 0.29151 0.30212 0.31414 0.31677 0.32765 0.33386 0.34159 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1.08093 0.21203 0.02093 -1.38863 1.26164 -0.06474 0.05218 0.05641 0.04789 0.29495 3.78310 0.38246 0.04466 0.58199 -2.22479 -0.62558 0.00051 0.00120 -0.00084 0.00770 -0.09922 0.04315 -0.10969 -0.00158 0.04728 -0.03442 -0.02386 -0.02489 -0.06222 -0.01482 -0.03522 0.00420 0.00163 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 0.74381 1.22407 0.97369 1.01206 1.08014 0.92210 1.78806 1.80307 1.79755 0.22852 0.22761 0.22792 0.73648 0.92429 0.85555 0.65479 0.97150 0.85829 1.15948 0.83084 0.84337 0.79074 0.89071 1.14478 0.97564 0.08989 0.32855 0.21304 1.17437 0.81421 0.73426 0.62249 0.79298 0.94076 0.88228 0.02514 0.27872 0.11808 1.17423 0.81414 0.72097 0.69634 0.86917 0.93576 0.88292 0.09516 0.23942 0.14792 1.17435 0.81426 0.73080 0.62489 0.82944 0.93813 0.85578 0.03766 0.23793 0.11556 1.17428 0.81423 0.72515 0.60151 0.84933 0.93612 0.88141 0.04477 0.18061 0.13652 1.17438 0.81395 0.75809 0.37137 0.88853 0.92432 0.78071 -0.10379 -0.24167 0.13215 1.17436 0.81415 0.73011 0.76971 0.76422 0.97228 0.89258 0.06233 0.29751 0.13973 1.17436 0.81403 0.75233 0.53429 0.90251 0.93273 0.79509 0.10883 0.18033 0.23176 1.17436 0.81403 0.75236 0.53414 0.90433 0.93245 0.79399 0.11761 0.16876 0.22652 1.17439 0.81412 0.75608 0.50647 0.90210 0.93705 0.78144 0.06198 0.08908 0.20777 1.17439 0.81412 0.75600 0.50835 0.90069 0.93849 0.78141 0.04573 0.10144 0.21108 1.17438 0.81415 0.75478 0.52003 0.91533 0.91643 0.79118 0.16145 -0.02903 0.22957 0.51545 0.27945 0.51368 0.26069 0.51373 0.28485 0.50848 0.26110 0.51340 0.28110 0.51548 0.30019 0.51096 0.25106 0.51073 0.27661 0.50610 0.25022 0.51059 0.23432 0.50984 0.23043 0.52067 0.24145 0.51983 0.23777 0.51994 0.25261 0.51981 0.25230 0.51979 0.24846 -1.9073 -1.0012 1.3127 2.5225 -106.7070 -80.3560 -87.1918 -2.0334 2.6619 2.4055 -15.2887 11.0622 4.2265 -2.0334 2.6619 2.4055 -387.1567 0.1566 -1.0187 -66.3953 -4.5223 44.9339 -38.5553 -1.7213 1.1335 3.1481 -9826.3853 -349.6739 -281.5449 -32.7841 -21.3307 -20.6655 -4.7647 27.5156 -6.7838 -1410.2715 -1454.5920 -107.7199 10.5772 2.2837 -11.1652 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 0 181.57739999999995 AuxInfo=1/0/N:13,11,12,6,9,10,4,8,5,3,7,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,11.3/rA:29ClNCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s4;s1s6;s7;s7;s9;s10;s11s12;s3;s3;s4;s4;s5;s5;s2;s6;s6;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.296612 0.000000 6.648039 1.477974 0.000000 7.765153 2.489914 1.550132 0.000000 4.234330 1.477186 2.491706 3.845234 0.000000 2.819604 2.480927 3.838701 4.961743 1.546714 0.000000 9.131660 3.843602 2.546260 1.521043 5.034762 6.312853 0.000000 1.894512 3.838376 5.030324 6.316476 2.540875 1.528395 7.567998 0.000000 9.894252 4.678674 3.368046 2.558063 5.777911 7.096845 1.419189 8.294716 0.000000 9.840787 4.686031 3.410318 2.555685 5.779015 7.063874 1.419015 8.260253 2.437614 0.000000 11.189538 5.994182 4.605261 3.860052 7.010694 8.395399 2.464470 9.528135 1.413202 2.820448 0.000000 11.142266 5.999995 4.636373 3.858469 7.011674 8.367555 2.464287 9.498161 2.820176 1.413327 2.443719 0.000000 11.766569 6.561727 5.132148 4.372957 7.557453 8.966667 2.852439 10.079175 2.450093 2.450307 1.414334 1.414308 0.000000 6.974276 2.177567 1.119165 2.187921 2.817899 4.248439 2.763908 5.274274 3.111441 3.793171 4.284333 4.803604 5.010382 0.000000 6.843379 2.105046 1.107691 2.180629 2.717126 4.126012 2.783769 5.148083 3.768325 3.195701 4.796362 4.359769 5.045301 1.784899 0.000000 7.805679 2.727884 2.175500 1.109122 4.131600 5.071203 2.167893 6.484854 2.718801 3.408135 4.107656 4.594229 4.877438 2.538384 3.088945 0.000000 7.700971 2.680185 2.161309 1.105257 4.064202 4.979756 2.178217 6.387334 3.433833 2.709514 4.617064 4.105657 4.889090 3.086808 2.503913 1.781301 0.000000 4.557450 2.101060 2.716858 4.124440 1.108678 2.184349 5.142438 2.795941 6.005816 5.636542 7.123016 6.813830 7.482242 3.137234 2.469813 4.664111 4.238800 0.000000 4.524829 2.175709 2.808332 4.250296 1.121095 2.192675 5.277350 2.753295 5.770694 6.139094 6.948759 7.258427 7.619150 2.672480 3.120518 4.438300 4.715562 1.787014 0.000000 5.342010 1.030638 2.088162 2.680264 2.086536 2.663362 4.114213 4.098109 4.777271 5.148581 6.164609 6.457390 6.893423 2.550940 2.979378 2.479934 2.937147 2.975670 2.553375 0.000000 2.967349 2.727537 4.132006 5.079392 2.184916 1.107853 6.492461 2.162658 7.150152 7.407020 8.504906 8.722581 9.214881 4.441813 4.670720 4.943818 5.165772 3.099643 2.561491 2.470524 0.000000 2.997851 2.702752 4.089005 5.013114 2.172234 1.104248 6.411248 2.173852 7.363495 7.021435 8.664862 8.375461 9.117978 4.740967 4.270362 5.193866 4.785458 2.509187 3.099568 2.953591 1.780929 0.000000 2.425733 4.203325 5.255556 6.618575 2.843941 2.203054 7.788892 1.101203 8.347667 8.578696 9.546328 9.749581 10.193900 5.265810 5.444390 6.720224 6.861373 3.209841 2.598565 4.381503 2.533551 3.109584 0.000000 2.426441 4.204961 5.245548 6.589326 2.852709 2.200838 7.746099 1.101090 8.560342 8.270033 9.719662 9.464419 10.134626 5.549950 5.126886 6.928358 6.595373 2.659287 3.157735 4.688492 3.100405 2.535451 1.806876 0.000000 9.598509 4.557106 3.427619 2.760752 5.625056 6.864887 2.178655 8.056585 1.097623 3.433496 2.176855 3.917764 3.442259 2.970817 4.086141 2.523611 3.760927 6.037168 5.491778 4.453531 6.768233 7.240716 8.015852 8.449248 0.000000 9.498172 4.568587 3.499204 2.755317 5.624956 6.802068 2.177397 7.991203 3.432734 1.097362 3.917789 2.177766 3.442830 4.146478 3.095073 3.725950 2.492491 5.363426 6.160195 5.136197 7.241688 6.606017 8.437014 7.915427 4.341046 0.000000 11.852176 6.754428 5.404296 4.734813 7.716362 9.096045 3.454152 10.188910 2.178081 3.916539 1.096109 3.438336 2.179541 4.917026 5.680324 4.813347 5.568765 7.898895 7.528469 6.835080 9.130402 9.452553 10.110120 10.434722 2.503718 5.013873 0.000000 11.772719 6.763524 5.451423 4.732244 7.718041 9.050292 3.453716 10.139130 3.916230 2.177794 3.438470 1.096078 2.179748 5.707196 5.015777 5.540285 4.803457 7.398078 8.031547 7.299883 9.488527 8.976534 10.449586 10.008918 5.013807 2.504679 4.346324 0.000000 12.804782 7.632800 6.189073 5.468760 8.582926 10.016280 3.948265 11.089255 3.444137 3.444342 2.182254 2.182257 1.095831 6.012901 6.049705 5.953654 5.965464 8.466632 8.602689 7.975313 10.280308 10.179798 11.175513 11.112135 4.347932 4.348754 2.513669 2.514065 0.000000 3.1934979 0.1473228 0.1455712 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= 158 158 158 158 158 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 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= 6555 NPrTT= 32198 LenC2= 5608 LenP2D= 18352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.14D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -942.581277109979 -942.658802825249 -0.077525715269 -942.804913655529 -0.146110830280 -942.807236752555 -0.002323097027 -942.811566742932 -0.004329990376 -942.811622665252 -0.000055922320 -942.811638735171 -0.000016069919 -942.811641333428 -0.000002598257 -942.811676036510 -0.000034703083 -942.811676291542 -0.000000255032 -942.811676252933 0.000000038610 -942.811676327611 -0.000000074678 -942.811676331698 -0.000000004087 -942.811676331880 -0.000000000181 -942.811676331889 -0.000000000009 -942.811676332 15 9.393449777214e+02 -3.779591803059e+03 1.114792810763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.50371496e-01 -3.93885960e-01 5.16436678e-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 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 1 1 0.034167355 -0.000072155 -0.013951137 -0.002914342 0.000998899 0.020255025 0.008441615 0.007774714 -0.009630084 0.002337268 0.004399987 -0.006225460 -0.003445460 0.007782945 -0.011341148 -0.005227000 0.004068307 -0.002109761 0.006174108 -0.001812614 -0.009036054 -0.018625540 -0.000001920 0.015246373 0.000489829 -0.003083120 0.000293357 0.001664856 0.003655920 0.000184771 -0.005254897 -0.009612370 0.002681838 -0.004245874 0.009880464 0.003169349 -0.009138230 0.000302606 0.003912595 -0.000208901 -0.003281602 0.001451898 0.000685541 -0.002833855 -0.002832713 0.000919769 -0.002554784 0.002659654 0.001595491 -0.001049514 0.005127382 0.000186470 -0.002388620 -0.002268172 -0.000533005 -0.003795306 0.001982336 0.000817838 -0.004058447 -0.004418052 0.000266210 -0.001614995 0.003020574 -0.001042569 -0.001511205 0.005198537 -0.001340902 0.001143799 -0.001558197 -0.001503200 -0.002007827 -0.001766706 0.003080471 -0.005063656 -0.002232374 0.003156186 0.004435056 -0.001887084 -0.002859566 -0.004208400 0.000961684 -0.002384796 0.004333541 0.001055973 -0.005258724 0.000174153 0.002055598 0.034167355 0.006568993 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -942.818710231434 -942.818792228873 -0.000081997439 -942.818792058198 0.000000170675 -942.818792547175 -0.000000488977 -942.818792581862 -0.000000034687 -942.818792591701 -0.000000009839 -942.818792591816 -0.000000000115 -942.818792591857 -0.000000000041 -942.818792591835 0.000000000022 -942.818792592 9 9.388975736202e+02 -3.759048223681e+03 1.104778989551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.680737 -13.985424 -9.955871 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 0.74383 1.22405 0.97395 1.01227 1.08062 0.92854 1.78685 1.80294 1.79771 0.22904 0.22789 0.22825 0.71557 0.91941 0.85334 0.67904 0.98588 0.88717 1.15936 0.83100 0.83363 0.76453 0.89609 1.15807 0.98932 0.08127 0.34541 0.21846 1.17437 0.81424 0.73393 0.61672 0.79240 0.94203 0.88325 0.02128 0.27168 0.11955 1.17426 0.81415 0.72129 0.69751 0.86007 0.93758 0.88080 0.09431 0.24284 0.14840 1.17434 0.81429 0.73085 0.62075 0.82452 0.93938 0.85988 0.03424 0.23143 0.11549 1.17429 0.81423 0.72665 0.60047 0.84123 0.94198 0.88277 0.03355 0.18974 0.13282 1.17443 0.81399 0.75695 0.39388 0.88102 0.91582 0.77525 -0.09775 -0.24653 0.13995 1.17447 0.81413 0.73265 0.77521 0.73195 0.97275 0.87386 0.07869 0.27338 0.15158 1.17440 0.81405 0.75173 0.55087 0.89539 0.92585 0.78888 0.10701 0.16940 0.23012 1.17440 0.81405 0.75216 0.55133 0.89593 0.92584 0.78777 0.11275 0.16736 0.23300 1.17442 0.81415 0.75567 0.51961 0.89283 0.93078 0.77861 0.05816 0.08997 0.21421 1.17442 0.81415 0.75577 0.51982 0.89251 0.93177 0.77769 0.05493 0.09516 0.21029 1.17442 0.81418 0.75474 0.53344 0.90864 0.90850 0.78560 0.15927 -0.02758 0.23186 0.51315 0.28760 0.51567 0.26102 0.51286 0.29039 0.51113 0.25767 0.51530 0.27634 0.51239 0.31160 0.50633 0.25117 0.51094 0.28046 0.50929 0.24744 0.51144 0.23278 0.51120 0.23035 0.51639 0.25402 0.51610 0.24955 0.51631 0.25992 0.51623 0.25948 0.51598 0.25644 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 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 H H -0.076354 -0.277138 -0.369445 -0.571192 -0.345180 -0.337732 0.492981 -0.578666 -0.407706 -0.414597 -0.228440 -0.226512 -0.243078 0.199244 0.223309 0.196754 0.231205 0.208359 0.176015 0.242502 0.208604 0.243270 0.255783 0.258441 0.229582 0.234352 0.223770 0.224282 0.227585 0.00000 -8.69453115e-01 -3.80393978e-01 5.10750841e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2099 -0.9669 1.2982 2.7393 -109.8049 -80.1890 -87.5279 -2.5230 2.8102 1.9048 -17.2976 12.3183 4.9794 -2.5230 2.8102 1.9048 -423.3425 -0.7088 0.6924 -67.6945 -6.3765 50.1091 -38.7931 -1.9715 1.2087 4.1939 -10362.2013 -353.7471 -281.1248 -52.8059 -4.0243 -19.5933 0.3549 34.4650 2.8934 -1457.5055 -1509.7299 -108.0791 5.7441 4.8148 -7.9424 0 -942.8187926 3.715E-9 6.8E-6 -12.8603571,9.1583298,3.7020273,-1.8758107,2.0892817,1.4161723 C01 [X(C11H16Cl1N1)] -0.8694531 -0.380394 0.5107508 @ 0.000006896 -0.000001669 -0.000007097 0.000003744 0.000001776 0.000004173 -0.000001529 0.000001247 -0.000011348 0.000015294 0.000001555 0.000011634 -0.000011184 -0.000010560 -0.000007219 0.000022446 -0.000001716 0.000014533 -0.000011172 0.000002721 0.000008894 -0.000022898 -0.000003700 -0.000012311 0.000004453 0.000002170 -0.000008549 0.000003244 0.000002941 0.000004282 -0.000001241 0.000002798 0.000001322 0.000002187 -0.000000630 0.000010502 0.000000739 -0.000003100 -0.000001070 -0.000000600 -0.000003872 -0.000003085 -0.000001582 -0.000000717 0.000006235 -0.000001988 0.000009679 -0.000007746 -0.000003842 0.000006704 -0.000000981 -0.000002720 -0.000005881 0.000002944 -0.000000089 -0.000004679 -0.000005947 0.000000497 0.000008322 -0.000000678 -0.000001397 0.000004468 -0.000009415 -0.000004506 0.000004008 -0.000000053 -0.000001316 -0.000005211 -0.000001200 0.000008084 -0.000008103 0.000001608 -0.000001733 0.000005097 -0.000007587 -0.000000853 0.000001118 0.000011157 -0.000000400 0.000000020 -0.000007256 0.000000553 -0.000002135 0.000012091 0.000000913 -0.000002649 0.000002167 181.57739999999995 AuxInfo=1/0/N:13,11,12,6,9,10,4,8,5,3,7,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,11.3/rA:29ClNCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s4;s1s6;s7;s7;s9;s10;s11s12;s3;s3;s4;s4;s5;s5;s2;s6;s6;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000194876 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H16ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.57739999999995 0 1 AuxInfo=1/0/N:13,11,12,6,9,10,4,8,5,3,7,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,11.3/rA:29ClNCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s4;s1s6;s7;s7;s9;s10;s11s12;s3;s3;s4;s4;s5;s5;s2;s6;s6;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17872.inp" -scrdir="/scratch/" chk=000194876-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 000194876 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 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 1 1 34.9688527 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 1.0078250 1.0078250 3 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 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| 0.000028 0.000009 0.035860 0.014284 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.276789e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 772.5528737355 170 388 170 53 53 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 0 181.57739999999995 AuxInfo=1/0/N:13,11,12,6,9,10,4,8,5,3,7,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,11.3/rA:29ClNCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s4;s1s6;s7;s7;s9;s10;s11s12;s3;s3;s4;s4;s5;s5;s2;s6;s6;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.296612 0.000000 6.648039 1.477974 0.000000 7.765153 2.489914 1.550132 0.000000 4.234331 1.477185 2.491706 3.845233 0.000000 2.819604 2.480927 3.838701 4.961742 1.546714 0.000000 9.131661 3.843602 2.546260 1.521043 5.034762 6.312853 0.000000 1.894513 3.838376 5.030323 6.316476 2.540875 1.528395 7.567998 0.000000 9.894252 4.678675 3.368047 2.558064 5.777911 7.096846 1.419189 8.294716 0.000000 9.840787 4.686031 3.410319 2.555685 5.779014 7.063874 1.419015 8.260253 2.437613 0.000000 11.189537 5.994182 4.605260 3.860051 7.010693 8.395398 2.464469 9.528135 1.413201 2.820447 0.000000 11.142265 5.999994 4.636373 3.858469 7.011674 8.367555 2.464287 9.498160 2.820175 1.413327 2.443718 0.000000 11.766570 6.561727 5.132149 4.372958 7.557453 8.966667 2.852439 10.079175 2.450093 2.450307 1.414334 1.414308 0.000000 6.974276 2.177567 1.119165 2.187922 2.817899 4.248439 2.763908 5.274274 3.111441 3.793171 4.284332 4.803603 5.010383 0.000000 6.843378 2.105046 1.107692 2.180629 2.717125 4.126012 2.783770 5.148082 3.768325 3.195702 4.796362 4.359769 5.045301 1.784899 0.000000 7.805679 2.727883 2.175500 1.109123 4.131600 5.071202 2.167893 6.484854 2.718801 3.408135 4.107655 4.594229 4.877439 2.538384 3.088945 0.000000 7.700971 2.680185 2.161309 1.105257 4.064202 4.979756 2.178217 6.387334 3.433834 2.709514 4.617063 4.105657 4.889091 3.086808 2.503914 1.781301 0.000000 4.557451 2.101060 2.716858 4.124440 1.108679 2.184349 5.142438 2.795941 6.005816 5.636541 7.123015 6.813829 7.482242 3.137234 2.469812 4.664111 4.238799 0.000000 4.524829 2.175709 2.808332 4.250296 1.121095 2.192674 5.277351 2.753295 5.770694 6.139094 6.948758 7.258426 7.619150 2.672480 3.120517 4.438300 4.715562 1.787014 0.000000 5.342010 1.030638 2.088162 2.680264 2.086536 2.663362 4.114213 4.098110 4.777271 5.148581 6.164608 6.457390 6.893424 2.550940 2.979378 2.479933 2.937147 2.975670 2.553375 0.000000 2.967349 2.727537 4.132005 5.079391 2.184916 1.107854 6.492462 2.162659 7.150152 7.407020 8.504905 8.722581 9.214881 4.441813 4.670719 4.943817 5.165772 3.099644 2.561491 2.470523 0.000000 2.997851 2.702752 4.089005 5.013114 2.172234 1.104248 6.411248 2.173853 7.363495 7.021435 8.664861 8.375460 9.117978 4.740967 4.270362 5.193865 4.785458 2.509187 3.099568 2.953591 1.780929 0.000000 2.425733 4.203325 5.255556 6.618576 2.843941 2.203054 7.788892 1.101203 8.347667 8.578696 9.546328 9.749581 10.193901 5.265810 5.444389 6.720224 6.861373 3.209842 2.598565 4.381504 2.533552 3.109584 0.000000 2.426441 4.204960 5.245547 6.589326 2.852709 2.200838 7.746099 1.101090 8.560342 8.270033 9.719661 9.464418 10.134626 5.549950 5.126886 6.928358 6.595373 2.659287 3.157735 4.688492 3.100405 2.535451 1.806876 0.000000 9.598509 4.557107 3.427619 2.760753 5.625056 6.864887 2.178655 8.056585 1.097622 3.433496 2.176855 3.917763 3.442259 2.970818 4.086141 2.523611 3.760928 6.037168 5.491778 4.453531 6.768233 7.240716 8.015853 8.449249 0.000000 9.498173 4.568587 3.499204 2.755317 5.624956 6.802068 2.177397 7.991203 3.432734 1.097362 3.917788 2.177765 3.442830 4.146478 3.095074 3.725950 2.492491 5.363426 6.160195 5.136197 7.241688 6.606017 8.437015 7.915427 4.341045 0.000000 11.852177 6.754428 5.404296 4.734813 7.716362 9.096044 3.454152 10.188910 2.178080 3.916539 1.096109 3.438335 2.179541 4.917026 5.680324 4.813347 5.568765 7.898894 7.528469 6.835079 9.130402 9.452553 10.110120 10.434721 2.503718 5.013873 0.000000 11.772719 6.763524 5.451423 4.732244 7.718040 9.050292 3.453717 10.139130 3.916230 2.177794 3.438470 1.096078 2.179749 5.707196 5.015778 5.540286 4.803457 7.398078 8.031547 7.299883 9.488527 8.976534 10.449587 10.008918 5.013807 2.504679 4.346324 0.000000 12.804782 7.632799 6.189073 5.468760 8.582925 10.016279 3.948265 11.089255 3.444136 3.444341 2.182254 2.182257 1.095830 6.012900 6.049705 5.953654 5.965464 8.466631 8.602689 7.975313 10.280307 10.179797 11.175513 11.112135 4.347931 4.348753 2.513669 2.514065 0.000000 C11H16ClN 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 0 181.57739999999995 AuxInfo=1/0/N:13,11,12,6,9,10,4,8,5,3,7,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,11.3/rA:29ClNCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s4;s1s6;s7;s7;s9;s10;s11s12;s3;s3;s4;s4;s5;s5;s2;s6;s6;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.1934982 0.1473228 0.1455712 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= 6555 NPrTT= 32198 LenC2= 5608 LenP2D= 18352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.14D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 157 158 158 158 158 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -942.597082371034 -942.667950997474 -0.070868626439 -942.810293565894 -0.142342568420 -942.813619125063 -0.003325559169 -942.818677835575 -0.005058710512 -942.818707654527 -0.000029818951 -942.818729000257 -0.000021345731 -942.818731612513 -0.000002612256 -942.818783399189 -0.000051786676 -942.818783635233 -0.000000236044 -942.818783617704 0.000000017529 -942.818783658081 -0.000000040377 -942.818783659712 -0.000000001631 -942.818783659886 -0.000000000173 -942.818783659901 -0.000000000016 -942.818783660 15 9.388976248482e+02 -3.759048304312e+03 1.104779022068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 939524096 MDV= 833776085 LenX= 833776085 LenY= 833746744 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= 14535 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148999. 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= 14535 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= 6.89D-15 1.11D-09 XBig12= 2.33D+02 8.40D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.89D-15 1.11D-09 XBig12= 5.51D+01 1.97D+00. 87 vectors produced by pass 2 Test12= 6.89D-15 1.11D-09 XBig12= 2.02D-01 6.30D-02. 87 vectors produced by pass 3 Test12= 6.89D-15 1.11D-09 XBig12= 4.81D-05 1.12D-03. 44 vectors produced by pass 4 Test12= 6.89D-15 1.11D-09 XBig12= 9.07D-09 1.04D-05. 3 vectors produced by pass 5 Test12= 6.89D-15 1.11D-09 XBig12= 6.03D-13 8.32D-08. 1 vectors produced by pass 6 Test12= 6.89D-15 1.11D-09 XBig12= 2.57D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 396 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.267 0.835 118.047 -21.340 0.378 90.981 272.563 1.432 232.444 -53.972 1.308 152.198 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1110.400S Thu Nov 2 09:29:31 2017 -100.68074 -13.98542 -9.95587 -9.93061 -9.92374 -9.91514 -9.90863 -9.90642 -9.90618 -9.90517 -9.90431 -9.90382 -9.90106 -9.15945 -6.98515 -6.97161 -6.97145 -0.82893 -0.77702 -0.76760 -0.71458 -0.68999 -0.67301 -0.64364 -0.59275 -0.55783 -0.54526 -0.54348 -0.51957 -0.45916 -0.44796 -0.42789 -0.42094 -0.41308 -0.40107 -0.38934 -0.37351 -0.36841 -0.36540 -0.36198 -0.34165 -0.33536 -0.31994 -0.31294 -0.30726 -0.30410 -0.29463 -0.29183 -0.24769 -0.24684 -0.22545 -0.21787 -0.17427 -0.03755 -0.03660 -0.02502 0.05781 0.08568 0.08730 0.09185 0.09853 0.10183 0.11804 0.12896 0.13520 0.13839 0.14011 0.14887 0.15076 0.16206 0.16840 0.17454 0.17743 0.18129 0.18898 0.19210 0.19958 0.22123 0.23069 0.23213 0.24175 0.24971 0.26364 0.27670 0.28075 0.28668 0.29027 0.30019 0.30863 0.31738 0.32449 0.33503 0.34119 0.35406 0.35661 0.36059 0.37199 0.37838 0.38937 0.40274 0.40678 0.41102 0.41690 0.43621 0.44246 0.45331 0.45710 0.47110 0.48900 0.50372 0.54342 0.55690 0.57823 0.61095 0.62787 0.64249 0.64346 0.66554 0.69754 0.71590 0.73814 0.73967 0.75256 0.78841 0.80010 0.84267 0.88756 0.90655 0.91654 0.91793 0.93633 0.95246 0.97433 0.99659 1.00654 1.02571 1.03415 1.04736 1.05721 1.07479 1.10891 1.11393 1.12560 1.14059 1.16093 1.17839 1.20690 1.22100 1.29956 1.31793 1.37573 1.48460 1.55510 5.90995 5.91259 5.93071 8.68434 22.32408 22.47745 22.52600 22.55368 22.56477 22.59575 22.63468 22.64700 22.66922 22.67605 22.77690 31.51059 217.56096 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 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 H H -0.076354 -0.277123 -0.369450 -0.571173 -0.345203 -0.337712 0.493011 -0.578668 -0.407718 -0.414621 -0.228436 -0.226518 -0.243081 0.199244 0.223312 0.196746 0.231202 0.208363 0.176016 0.242499 0.208600 0.243266 0.255783 0.258440 0.229585 0.234357 0.223764 0.224286 0.227584 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl N C C C C C C C C C C C -0.076354 -0.034624 0.053106 -0.143225 0.039176 0.114153 0.493011 -0.064445 -0.178133 -0.180265 -0.004671 -0.002232 -0.015497 0.00000 8.74179027e-01 -3.66444957e-01 -5.12923893e-01 1.89267380e+02 8.35380935e-01 1.18046700e+02 -2.13402770e+01 3.77704830e-01 9.09809841e+01 -23.9403 -3.7971 -0.0001 0.0004 0.0020 2.1250 17.2777 22.7081 39.8230 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 15.9915 20.9223 39.7895 58.7682 84.5925 91.7654 129.6169 142.1189 192.6956 206.1728 293.6886 336.3561 397.5543 403.6341 435.0559 513.7164 584.9030 617.8786 656.8344 691.6325 705.3935 760.2915 770.6393 795.0118 814.3513 853.3838 854.4592 917.2647 975.7266 989.9382 993.4157 1000.9389 1011.6868 1023.5561 1028.4623 1051.4644 1064.5299 1082.9085 1096.2382 1133.4544 1145.1789 1171.8964 1186.7295 1207.0652 1216.0983 1245.2079 1258.8720 1273.3013 1279.3807 1285.6827 1317.6374 1326.1275 1344.9260 1382.1938 1387.3144 1439.5683 1451.0720 1460.5320 1473.1098 1476.8906 1484.2101 1489.1680 1500.4206 1592.9190 1614.8906 2843.5578 2864.7089 2976.1237 2990.0746 3002.1929 3006.9212 3048.6922 3053.8156 3071.6165 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