Gaussian 09 GINC-KIMIK2021 CBGUSER 000251983 EM64L-G09RevD.01 8-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 235.60489999999987 0 1 AuxInfo=1/0/N:17,12,13,10,11,15,6,5,8,7,16,14,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s5;s7;s6;s8;s3s11;s4s13;s1s10s14;s12s15;s10;s11;s12;s13;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29223.inp" -scrdir="/scratch/" chk=000251983.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 000251983 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 15 17 16 9 14 23 24 15 25 26 6 7 10 8 12 9 11 9 13 16 18 14 19 17 20 15 21 16 17 22 1.7237 1.2023 1.4083 1.0114 1.0102 1.4131 1.0095 1.0098 1.4718 1.4322 1.382 1.4298 1.3847 1.511 1.3725 1.5106 1.3735 1.4069 1.0895 1.4298 1.0902 1.4053 1.0887 1.4277 1.0888 1.4072 1.4059 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 23 15 15 25 6 6 7 5 5 8 5 5 9 6 6 9 2 2 7 5 5 16 7 7 14 6 6 17 8 8 15 3 3 11 4 4 13 1 1 10 12 12 15 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 24 24 25 26 26 7 10 10 8 12 12 9 11 11 9 13 13 7 8 8 16 18 18 14 19 19 17 20 20 15 21 21 11 16 16 13 17 17 10 14 14 15 22 22 117.3295 116.3014 112.4119 116.6584 116.654 112.3742 108.7219 131.2392 120.0388 108.6815 131.2824 120.0362 108.9644 122.1414 128.8942 109.1089 121.9941 128.897 127.5834 127.8934 104.5232 117.9997 121.7749 120.2253 118.4322 121.0115 120.5527 118.9623 121.1143 119.9234 117.6779 121.1768 121.1416 119.1118 122.0062 118.7146 119.0456 120.2402 120.5795 117.6838 119.6459 122.6703 120.7485 119.1007 120.1458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 25 25 26 26 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 8 8 5 5 11 11 5 5 9 9 6 6 13 13 6 6 9 9 5 5 18 18 7 7 19 19 6 6 20 20 8 8 21 21 3 3 11 11 4 4 13 13 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 17 17 17 17 11 16 11 16 13 17 13 17 8 12 8 12 9 11 9 11 16 18 16 18 9 13 9 13 17 20 17 20 2 8 2 8 14 19 14 19 2 7 2 7 15 21 15 21 1 14 1 14 3 16 3 16 15 22 15 22 4 17 4 17 1 10 1 10 12 22 12 22 162.5956 -22.1683 25.3598 -159.4041 160.8286 -23.3652 24.0619 -160.1318 -0.0758 179.8983 179.8438 -0.1821 0.0918 -179.8867 -179.8383 0.1832 -179.8503 0.0564 0.0617 179.9685 0.0292 179.9671 -179.9484 -0.0104 -179.7595 0.1525 0.2122 -179.8759 179.9358 -0.0719 -0.0876 179.9047 -0.0031 179.3127 -179.9769 -0.6612 -179.9825 0.0252 0.085 -179.9073 0.0202 179.3255 179.945 -0.7498 179.4578 -0.4977 -0.4505 179.5941 174.9833 -0.4108 -4.3357 -179.7298 -0.4297 -179.6195 179.6573 0.4675 175.5555 -0.2361 -3.75 -179.5416 5.4688 -174.5766 -179.2768 0.6778 -175.2942 3.8871 0.4471 179.6284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 7750 NPrTT= 39723 LenC2= 6838 LenP2D= 22904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.95D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00721 0.00855 0.01467 0.01518 0.01549 0.01575 0.01607 0.01682 0.01736 0.01751 0.01788 0.01798 0.01936 0.01947 0.01995 0.02015 0.02097 0.02100 0.02168 0.02180 0.02190 0.02194 0.04481 0.15359 0.15998 0.16000 0.16000 0.16001 0.16001 0.16009 0.16022 0.16088 0.21069 0.22468 0.23301 0.23634 0.24338 0.24713 0.24993 0.25000 0.25001 0.25006 0.25036 0.25223 0.28386 0.30565 0.31476 0.34790 0.34841 0.34893 0.34958 0.35014 0.35197 0.36223 0.38662 0.39753 0.40093 0.42786 0.42955 0.43746 0.44082 0.44247 0.44510 0.45799 0.45980 0.46043 0.46853 0.47418 0.47817 0.49453 0.55732 1.01553 RFO step: Lambda=-8.31135392D-07. 1 2 0.00051468 0.00000097 0.00004525 0.00004524 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 3.46791 2.38631 2.62422 1.92194 1.91836 2.63690 1.91918 1.91924 2.80083 2.70096 2.65649 2.70030 2.65697 2.84506 2.63881 2.84633 2.64045 2.66653 2.06689 2.70530 2.07128 2.67549 2.07064 2.70383 2.07180 2.69475 2.69799 2.07307 2.09779 2.10344 2.08192 2.11179 2.10775 2.06364 1.89659 2.30909 2.07750 1.89246 2.31616 2.07456 1.89925 2.14009 2.24385 1.90174 2.13956 2.24188 2.22234 2.22611 1.83474 2.05920 2.13494 2.08905 2.08503 2.09783 2.10033 2.08435 2.11717 2.08166 2.07097 2.09654 2.11568 2.11935 2.12567 2.03817 2.10025 2.10740 2.07553 2.06557 2.05123 2.16639 2.12139 2.08474 2.07705 -3.13656 0.00625 -0.00362 3.13918 3.14086 -0.00095 -0.00013 3.14124 0.00006 3.14123 -3.14145 -0.00028 0.00003 -3.14140 3.14155 0.00012 3.14157 0.00028 0.00007 -3.14121 -0.00012 3.14143 -3.14136 0.00019 -3.14139 0.00029 -0.00025 3.14143 -3.14066 -0.00010 0.00076 3.14132 -0.00025 3.14140 3.14153 0.00000 3.14069 0.00013 -0.00085 -3.14141 0.00011 -3.14141 -3.14154 0.00013 -3.14094 -0.00012 0.00035 3.14117 -3.14024 0.00020 0.00129 -3.14146 0.00003 3.14149 3.14154 -0.00019 3.14104 -0.00033 -0.00063 3.14119 -0.00194 3.14042 3.14081 -0.00002 -3.14111 0.00062 0.00027 -3.14119 -0.00018 0.00050 0.00003 -0.00003 0.00000 -0.00005 0.00001 0.00001 0.00004 -0.00004 0.00000 -0.00008 0.00013 0.00001 0.00016 0.00004 0.00014 0.00007 0.00006 -0.00008 0.00000 0.00002 0.00003 0.00002 0.00003 0.00029 0.00012 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00010 -0.00002 -0.00008 0.00000 0.00005 -0.00006 0.00000 0.00002 -0.00002 0.00003 0.00001 -0.00004 -0.00008 0.00001 0.00007 0.00001 0.00003 -0.00005 0.00007 0.00010 -0.00018 0.00002 -0.00002 0.00001 -0.00004 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00032 0.00005 0.00005 0.00008 0.00010 0.00003 0.00013 0.00011 0.00006 -0.00006 0.00005 -0.00008 0.00013 0.00009 0.00013 0.00012 0.00015 0.00016 0.00006 -0.00007 0.00003 0.00012 0.00003 -0.00002 0.00006 -0.00004 -0.00001 0.00006 -0.00012 -0.00025 -0.00015 -0.00028 -0.00031 -0.00016 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00002 0.00003 -0.00011 0.00008 0.00000 -0.00001 0.00002 0.00005 0.00001 -0.00005 0.00021 0.00001 -0.00022 -0.00002 0.00016 -0.00015 0.00002 0.00003 -0.00005 0.00003 0.00011 -0.00014 -0.00007 -0.00022 0.00029 -0.00004 0.00003 0.00001 0.00026 0.00012 -0.00039 -0.00004 0.00001 0.00003 -0.00271 -0.00280 0.00281 0.00272 -0.00204 -0.00224 0.00248 0.00227 0.00000 0.00011 -0.00017 -0.00006 -0.00019 -0.00018 -0.00004 -0.00004 0.00004 0.00002 -0.00015 -0.00016 0.00019 0.00018 0.00010 0.00008 -0.00014 -0.00010 -0.00002 0.00002 -0.00054 0.00029 -0.00054 0.00029 0.00018 0.00001 0.00019 0.00002 0.00053 -0.00030 0.00055 -0.00028 -0.00013 -0.00009 -0.00015 -0.00011 -0.00017 0.00020 -0.00016 0.00021 -0.00022 -0.00013 -0.00004 0.00004 0.00002 0.00008 -0.00002 0.00004 -0.00009 0.00012 -0.00012 0.00008 0.00039 0.00003 0.00031 -0.00005 0.00014 0.00007 -0.00006 -0.00013 -0.00057 0.00035 0.00012 -0.00015 -0.00010 -0.00006 -0.00010 -0.00008 0.00003 -0.00006 -0.00012 -0.00013 0.00012 -0.00004 0.00016 0.00004 0.00010 0.00002 0.00011 -0.00014 -0.00003 -0.00010 0.00004 0.00004 0.00001 0.00073 0.00024 0.00002 -0.00016 0.00006 0.00010 -0.00003 -0.00010 0.00013 0.00000 -0.00009 0.00009 -0.00005 0.00000 0.00005 0.00005 -0.00007 0.00001 0.00010 -0.00001 -0.00008 0.00006 0.00004 -0.00010 0.00025 -0.00003 -0.00022 0.00002 0.00024 -0.00026 -0.00005 0.00011 -0.00005 0.00008 0.00004 -0.00012 -0.00039 0.00025 0.00014 0.00008 0.00009 -0.00017 0.00004 0.00039 -0.00044 0.00010 -0.00016 0.00005 -0.00064 -0.00196 0.00001 -0.00131 0.00135 0.00157 -0.00120 -0.00098 -0.00001 0.00017 0.00019 0.00037 0.00013 0.00000 -0.00004 -0.00018 0.00003 -0.00027 0.00025 -0.00005 -0.00012 -0.00009 -0.00027 -0.00024 0.00004 -0.00011 0.00023 0.00008 -0.00033 -0.00020 -0.00018 -0.00005 -0.00010 0.00007 -0.00026 -0.00010 0.00032 0.00019 0.00029 0.00016 0.00006 -0.00005 0.00010 -0.00001 -0.00035 -0.00008 -0.00005 0.00022 -0.00099 0.00027 -0.00115 0.00010 -0.00006 0.00001 0.00009 0.00016 0.00032 0.00011 0.00044 0.00022 0.00134 0.00107 0.00008 -0.00019 -0.00033 -0.00040 -0.00012 -0.00019 -0.00090 0.00040 0.00017 -0.00007 0.00000 -0.00003 0.00003 0.00003 0.00009 -0.00012 -0.00006 -0.00021 0.00025 0.00005 0.00029 0.00016 0.00025 0.00018 0.00018 -0.00022 0.00000 0.00003 0.00007 0.00003 0.00007 0.00069 0.00023 0.00007 -0.00009 -0.00001 0.00013 -0.00006 -0.00016 0.00022 -0.00001 -0.00009 0.00010 -0.00001 -0.00001 0.00003 0.00008 -0.00017 0.00009 0.00009 -0.00003 -0.00006 0.00010 0.00004 -0.00015 0.00046 -0.00002 -0.00045 0.00000 0.00041 -0.00041 -0.00003 0.00014 -0.00011 0.00011 0.00015 -0.00026 -0.00045 0.00002 0.00043 0.00003 0.00012 -0.00015 0.00030 0.00052 -0.00082 0.00007 -0.00015 0.00008 -0.00335 -0.00475 0.00282 0.00142 -0.00068 -0.00068 0.00128 0.00129 -0.00001 0.00028 0.00002 0.00031 -0.00005 -0.00018 -0.00008 -0.00021 0.00007 -0.00024 0.00011 -0.00020 0.00007 0.00009 -0.00017 -0.00016 -0.00011 -0.00022 0.00021 0.00010 -0.00086 0.00009 -0.00072 0.00024 0.00009 0.00008 -0.00007 -0.00008 0.00086 -0.00010 0.00084 -0.00012 -0.00007 -0.00014 -0.00005 -0.00012 -0.00052 0.00012 -0.00021 0.00043 -0.00121 0.00013 -0.00120 0.00014 -0.00004 0.00009 0.00007 0.00020 0.00024 0.00023 0.00031 0.00030 0.00174 0.00110 0.00039 -0.00024 -0.00019 -0.00032 -0.00018 -0.00031 3.46702 2.38671 2.62439 1.92187 1.91836 2.63687 1.91921 1.91928 2.80091 2.70084 2.65642 2.70009 2.65723 2.84512 2.63910 2.84649 2.64071 2.66671 2.06707 2.70508 2.07127 2.67552 2.07071 2.70386 2.07187 2.69544 2.69822 2.07315 2.09770 2.10343 2.08206 2.11173 2.10759 2.06386 1.89658 2.30901 2.07760 1.89245 2.31614 2.07459 1.89933 2.13991 2.24394 1.90183 2.13953 2.24182 2.22244 2.22616 1.83459 2.05966 2.13492 2.08860 2.08503 2.09824 2.09992 2.08432 2.11731 2.08155 2.07109 2.09668 2.11541 2.11889 2.12570 2.03860 2.10029 2.10752 2.07538 2.06587 2.05175 2.16556 2.12146 2.08459 2.07713 -3.13990 0.00149 -0.00080 3.14060 3.14018 -0.00163 0.00116 -3.14065 0.00004 3.14150 -3.14143 0.00003 -0.00002 -3.14159 3.14147 -0.00010 -3.14155 0.00004 0.00018 -3.14142 -0.00005 3.14151 -3.14153 0.00003 -3.14150 0.00008 -0.00005 3.14152 -3.14153 -0.00001 0.00004 3.14156 -0.00017 3.14148 3.14146 -0.00008 3.14155 0.00003 0.00000 -3.14152 0.00004 -3.14155 -3.14159 0.00000 -3.14146 0.00000 0.00013 -3.14159 -3.14145 0.00033 0.00009 -3.14132 -0.00001 3.14158 -3.14158 0.00001 3.14128 -0.00010 -0.00031 3.14149 -0.00020 3.14152 3.14121 -0.00026 -3.14129 0.00030 0.00009 -3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000498 0.000064 0.002945 0.000515 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.915468e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 15 17 16 9 14 23 24 15 25 26 6 7 10 8 12 9 11 9 13 16 18 14 19 17 20 15 21 16 17 22 1.8351 1.2628 1.3887 1.017 1.0152 1.3954 1.0156 1.0156 1.4821 1.4293 1.4058 1.4289 1.406 1.5055 1.3964 1.5062 1.3973 1.4111 1.0938 1.4316 1.0961 1.4158 1.0957 1.4308 1.0963 1.426 1.4277 1.097 -DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 14 14 23 15 15 25 6 6 7 5 5 8 5 5 9 6 6 9 2 2 7 5 5 16 7 7 14 6 6 17 8 8 15 3 3 11 4 4 13 1 1 10 12 12 15 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 24 24 25 26 26 7 10 10 8 12 12 9 11 11 9 13 13 7 8 8 16 18 18 14 19 19 17 20 20 15 21 21 11 16 16 13 17 17 10 14 14 15 22 22 120.1946 120.5181 119.2854 120.9969 120.7651 118.238 108.6665 132.3014 119.0322 108.4302 132.7061 118.8637 108.8188 122.6179 128.5632 108.9618 122.5878 128.4505 127.3305 127.5468 105.1227 117.9835 122.323 119.6935 119.4633 120.1968 120.3399 119.4245 121.3051 119.2704 118.6581 120.1227 121.2193 121.4297 121.792 116.7783 120.3357 120.7453 118.919 118.3483 117.5269 124.1248 121.5469 119.4469 119.0062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 23 23 24 24 25 25 26 26 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 8 8 5 5 11 11 5 5 9 9 6 6 13 13 6 6 9 9 5 5 18 18 7 7 19 19 6 6 20 20 8 8 21 21 3 3 11 11 4 4 13 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 14 14 14 14 15 15 15 15 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 17 17 17 11 16 11 16 13 17 13 17 8 12 8 12 9 11 9 11 16 18 16 18 9 13 9 13 17 20 17 20 2 8 2 8 14 19 14 19 2 7 2 7 15 21 15 21 1 14 1 14 3 16 3 16 15 22 15 22 4 17 4 17 1 10 1 10 12 22 12 -179.7115 0.3579 -0.2074 179.862 179.9583 -0.0546 -0.0072 -180.0201 0.0032 179.9789 -179.9919 -0.0161 0.0018 -179.9892 179.9976 0.0067 -180.0014 0.0163 0.004 -179.9783 -0.0068 179.9904 -179.9865 0.0108 -179.9883 0.0169 -0.0145 179.9906 -179.9467 -0.0057 0.0435 179.9845 -0.0146 179.9892 179.9964 0.0001 179.9485 0.0077 -0.0485 -179.9894 0.0062 -179.9895 -179.9971 0.0072 -179.9628 -0.0068 0.02 -180.024 -179.9226 0.0114 0.0737 -179.9924 0.0017 179.9941 -180.0033 -0.0109 179.9686 -0.0188 -0.0358 179.9768 -0.1109 179.9328 179.9554 -0.0009 -179.9721 0.0355 0.0152 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.60489999999987 AuxInfo=1/0/N:17,12,13,10,11,15,6,5,8,7,16,14,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s5;s7;s6;s8;s3s11;s4s13;s1s10s14;s12s15;s10;s11;s12;s13;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.887524 0.000000 3.024167 5.489914 0.000000 9.449215 5.502312 9.703440 0.000000 3.962729 3.558949 4.221041 5.652779 0.000000 5.282623 3.559800 5.666310 4.205590 1.471832 0.000000 4.483065 2.438158 3.686855 6.061544 1.432216 2.360245 0.000000 6.315989 2.441038 6.065230 3.684248 2.357698 1.429799 2.389515 0.000000 5.972577 1.202325 5.043546 5.044763 2.395992 2.395929 1.510962 1.510629 0.000000 2.683961 4.811577 3.759006 6.772786 1.382009 2.599614 2.437796 3.714844 3.705527 0.000000 4.031882 3.108176 2.446762 7.420303 2.454884 3.670935 1.372475 3.738279 2.602085 2.854410 0.000000 5.877106 4.815144 6.793244 3.732474 2.602516 1.384725 3.720278 2.437998 3.707794 3.296461 4.984744 0.000000 7.627934 3.113860 7.424165 2.448250 3.668885 2.451903 3.739338 1.373501 2.602727 4.979431 5.061108 2.850845 0.000000 2.711209 4.514333 1.408269 8.336295 2.815520 4.264335 2.407594 4.737329 3.864257 2.469150 1.429765 5.392874 6.107871 0.000000 8.048238 4.514682 8.328499 1.413071 4.244500 2.794686 4.724634 2.397172 3.855522 5.368081 6.094356 2.443757 1.427670 6.951530 0.000000 1.723680 5.169332 2.462504 8.024736 2.390572 3.820232 2.759440 4.692309 4.252337 1.406877 2.440811 4.677149 6.038998 1.407160 6.614411 0.000000 7.281136 5.194526 8.050281 2.444292 3.830683 2.403541 4.710663 2.780926 4.273211 4.678946 6.055764 1.405320 2.461141 6.645735 1.405945 6.038944 0.000000 2.817565 5.719665 4.630004 6.850540 2.163993 2.931546 3.440240 4.262304 4.559295 1.089542 3.943820 3.154751 5.382393 3.448268 5.490881 2.170180 4.552938 0.000000 4.904947 2.959586 2.686180 7.922037 3.446526 4.505300 2.147989 4.275935 2.892979 3.944513 1.090158 5.868064 5.490645 2.194838 6.673092 3.434689 6.822039 5.033939 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22.61631 22.64168 22.68799 22.72587 22.73590 22.75520 22.80155 22.83418 31.48793 31.49249 41.56036 217.79648 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74381 1.22405 0.97436 1.00975 1.08582 0.92701 1.79305 1.79366 1.80239 0.22756 0.22759 0.22761 0.80575 0.81282 0.91615 0.72669 0.74828 0.96429 1.13243 0.85921 0.97476 0.83622 1.34323 1.10418 0.96128 0.38534 0.18666 0.33521 1.15916 0.83120 0.82550 0.78045 0.94739 0.98277 1.19670 0.18083 0.17556 0.55465 1.15917 0.83120 0.82588 0.78296 0.94366 0.98153 1.19939 0.18909 0.17005 0.55832 1.17428 0.81373 0.75135 0.42780 0.91990 0.92235 0.79177 -0.11877 -0.24887 0.21763 1.17427 0.81375 0.75042 0.42638 0.90941 0.92902 0.79874 -0.11874 -0.18477 0.21937 1.17430 0.81369 0.74913 0.46084 0.92560 0.91388 0.79050 -0.03150 -0.24859 0.23422 1.17431 0.81368 0.75047 0.45918 0.93259 0.91018 0.78387 -0.07166 -0.21132 0.23314 1.17454 0.81360 0.79209 0.31081 0.93465 0.88726 0.68747 0.43296 0.10909 0.16490 1.17429 0.81397 0.74574 0.53745 0.90510 0.95610 0.78734 0.06226 0.20415 0.22885 1.17428 0.81397 0.74471 0.59299 0.92436 0.94137 0.78285 0.17732 0.21519 0.23272 1.17432 0.81401 0.74943 0.54101 0.92409 0.94881 0.76581 0.07781 0.15378 0.24022 1.17427 0.81397 0.74412 0.59460 0.93599 0.93225 0.78386 0.18508 0.20468 0.23341 1.17437 0.81400 0.76287 0.29633 0.84904 0.91971 0.80825 -0.04508 -0.30192 0.18064 1.17442 0.81406 0.76809 0.32056 0.82875 0.94957 0.78465 -0.06233 -0.20418 0.18990 1.17429 0.81392 0.74000 0.67003 0.86812 0.86353 0.88363 0.11542 -0.01242 0.27253 1.17430 0.81411 0.74696 0.52826 0.92606 0.91518 0.80083 0.15044 0.09941 0.26015 0.51476 0.22038 0.51387 0.20982 0.51948 0.23612 0.51507 0.20987 0.51835 0.25075 0.49885 0.20314 0.50339 0.19836 0.50503 0.20597 0.50428 0.20206 1.1765 1.6943 -0.0468 2.0632 -68.0240 -104.4791 -110.4701 11.0413 -11.0141 -1.2253 26.3004 -10.1547 -16.1457 11.0413 -11.0141 -1.2253 145.4714 -3.5764 0.4850 28.8653 -49.1888 -7.8679 23.7653 -18.7600 1.4183 4.9374 -4102.4899 -1446.6054 -120.7777 345.3319 -356.9542 245.9756 -3.0194 -45.7917 -2.6806 -1001.9858 -1032.6896 -262.7928 -33.0752 -20.6954 38.3981 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 0 235.60489999999987 AuxInfo=1/0/N:17,12,13,10,11,15,6,5,8,7,16,14,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s5;s7;s6;s8;s3s11;s4s13;s1s10s14;s12s15;s10;s11;s12;s13;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.033684 0.000000 3.038808 5.534253 0.000000 9.655130 5.530411 9.778533 0.000000 4.100612 3.608490 4.259796 5.703145 0.000000 5.436528 3.611476 5.714804 4.248861 1.482133 0.000000 4.596594 2.483358 3.720703 6.094478 1.429289 2.365504 0.000000 6.456174 2.486264 6.103071 3.711977 2.361717 1.428937 2.391347 0.000000 6.084492 1.262783 5.070012 5.061759 2.387007 2.389403 1.505542 1.506212 0.000000 2.796067 4.871618 3.770009 6.864201 1.405752 2.641475 2.443187 3.745955 3.713470 0.000000 4.118602 3.143019 2.459910 7.473097 2.478803 3.703295 1.396399 3.761511 2.614897 2.864697 0.000000 6.076823 4.873152 6.879524 3.754047 2.645814 1.406009 3.750973 2.440987 3.714593 3.381861 5.046677 0.000000 7.799631 3.146013 7.482188 2.451745 3.700926 2.478897 3.761872 1.397268 2.615043 5.042383 5.101385 2.860723 0.000000 2.796443 4.557468 1.388677 8.425411 2.871297 4.327908 2.442519 4.782655 3.887162 2.506437 1.431583 5.496635 6.174605 0.000000 8.267406 4.557074 8.421155 1.395387 4.310120 2.853534 4.771172 2.432516 3.879512 5.473891 6.162705 2.481537 1.430804 7.057706 0.000000 1.835141 5.208262 2.459356 8.104612 2.414276 3.857827 2.761486 4.714532 4.251333 1.411065 2.433597 4.761420 6.089867 1.425998 6.709392 0.000000 7.490182 5.241375 8.137102 2.454057 3.878832 2.436655 4.742850 2.791411 4.281900 4.771345 6.116334 1.415809 2.461956 6.748449 1.427712 6.127055 0.000000 2.901467 5.796516 4.630817 6.978431 2.194688 2.993034 3.454142 4.313973 4.581633 1.093752 3.957848 3.268872 5.471638 3.481035 5.630180 2.171735 4.679861 0.000000 4.994667 2.960438 2.719889 7.947906 3.466396 4.527113 2.165861 4.284069 2.895353 3.960546 1.096073 5.916806 5.508176 2.199096 6.715659 3.439323 6.863648 5.053848 0.000000 5.691180 5.791431 6.978925 4.625420 2.984507 2.185976 4.307354 3.447997 4.575263 3.253070 5.462935 1.095736 3.956237 5.639418 3.464390 4.661162 2.173054 2.790040 6.435457 0.000000 8.604894 2.961487 7.954416 2.716945 4.523341 3.466238 4.282139 2.166081 2.893353 5.912008 5.506065 3.956841 1.096349 6.723391 2.208008 6.833860 3.466604 6.443087 5.709566 5.052453 0.000000 8.132162 6.332123 9.051721 2.683756 4.802837 3.428225 5.777539 3.888414 5.377559 5.524529 7.131269 2.176030 3.452951 7.666534 2.181918 6.920501 1.097022 5.246366 7.918813 2.490864 4.373659 0.000000 2.567955 6.499938 1.017047 10.489279 4.841423 6.322722 4.533588 6.872097 5.952102 4.080084 3.378974 7.375009 8.266012 2.093671 9.110752 2.672294 8.697564 4.762882 3.732489 7.332690 8.810064 9.548341 0.000000 4.047976 5.460790 1.015153 10.145996 4.864753 6.255832 4.057304 6.434737 5.227845 4.596066 2.673307 7.510567 7.769038 2.095401 8.828285 3.377159 8.692313 5.529249 2.503922 7.721340 8.112525 9.659666 1.753567 0.000000 10.132976 6.500683 10.502494 1.015588 6.325924 4.844882 6.875267 4.534930 5.952212 7.375534 8.268255 4.081340 3.377591 9.129443 2.106692 8.682807 2.672171 7.349832 8.812810 4.777890 3.729748 2.468318 11.160252 10.931310 0.000000 10.289298 5.454357 10.144088 1.015619 6.242776 4.853315 6.424092 4.046988 5.217210 7.494790 7.758081 4.580359 2.662299 8.829543 2.104381 8.656654 3.376941 7.720252 8.104053 5.523155 2.496688 3.696449 10.917719 10.419853 1.743254 0.000000 0.9765251 0.2244517 0.1825037 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= 188 188 188 188 188 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 39723 LenC2= 6810 LenP2D= 22755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.90D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1144.31270678797 -1144.34565070730 -0.032943919333 -1144.52911878377 -0.183468076469 -1144.49485664257 0.034262141198 -1144.60440221117 -0.109545568595 -1144.60884877506 -0.004446563892 -1144.60968331990 -0.000834544846 -1144.60987552712 -0.000192207220 -1144.60988584147 -0.000010314342 -1144.60988691494 -0.000001073475 -1144.60984897551 0.000037939429 -1144.60984908192 -0.000000106409 -1144.60984904873 0.000000033195 -1144.60984923771 -0.000000188982 -1144.60984924764 -0.000000009927 -1144.60984924803 -0.000000000394 -1144.60984924804 -0.000000000015 -1144.60984924808 -0.000000000032 -1144.60984924807 0.000000000006 -1144.60984925 19 1.140834077784e+03 -5.058932975506e+03 1.588217240222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.62859302e-01 6.66596886e-01 -1.84079265e-02 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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.037326916 0.030731530 -0.000187138 0.009717940 -0.088849189 0.000137386 0.005911775 0.004281233 0.008956566 -0.008691865 0.001279550 -0.007441485 0.010248462 -0.012590946 0.000042695 -0.008402734 -0.012748297 -0.000022863 0.017487085 0.008084850 0.000843367 -0.017278562 0.004627538 -0.000813410 -0.010185243 0.084807266 -0.000145093 -0.002102939 0.005047725 0.000403690 -0.013657075 0.000618507 0.000146779 0.001523926 0.009034873 -0.000618563 0.013107556 0.002878110 0.000123288 -0.009474891 -0.016986134 -0.006017893 0.017200675 -0.010905818 0.005581860 0.026977050 -0.016423080 0.000135569 -0.001693753 0.006282310 0.000002908 -0.000801184 0.003320651 0.000182137 -0.001202766 -0.003697412 -0.000333755 -0.001187926 0.004572342 -0.000154614 0.002106017 -0.004472015 0.000214272 0.004781491 0.003744507 0.000304872 -0.006672267 0.009524455 -0.002501109 0.000260538 -0.011458813 -0.001716463 0.005987343 0.010683242 0.001488496 0.003368261 -0.011386986 0.001388502 0.088849189 0.016848145 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1144.62766546754 -1144.62798562516 -0.000320157616 -1144.62798581136 -0.000000186196 -1144.62798612650 -0.000000315140 -1144.62798923005 -0.000003103554 -1144.62798446607 0.000004763979 -1144.62798468003 -0.000000213964 -1144.62798447879 0.000000201241 -1144.62798471818 -0.000000239389 -1144.62798472132 -0.000000003140 -1144.62798472179 -0.000000000467 -1144.62798472185 -0.000000000060 -1144.62798472186 -0.000000000010 -1144.62798472183 0.000000000034 -1144.62798472 14 1.139986322253e+03 -5.028803381183e+03 1.573787428426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.711023 -18.754608 -14.018022 -14.016160 -9.985088 -9.969820 -9.967372 -9.960375 -9.920760 -9.917751 -9.917688 -9.912745 -9.912579 -9.911853 -9.911199 -9.911076 -9.910373 -9.189973 -7.015379 -7.002128 -7.001945 -0.944820 -0.859451 -0.848982 -0.806941 -0.788130 -0.757987 -0.712128 -0.691844 -0.678421 -0.645494 -0.604849 -0.578857 -0.553470 -0.532871 -0.520974 -0.490414 -0.484820 -0.472515 -0.456303 -0.435201 -0.418093 -0.406042 -0.397505 -0.394999 -0.383931 -0.382208 -0.364992 -0.361518 -0.357088 -0.337690 -0.337077 -0.316572 -0.309583 -0.301558 -0.294631 -0.279512 -0.265200 -0.233452 -0.228060 -0.201733 -0.200864 -0.162401 -0.110158 -0.054374 -0.034570 -0.022061 0.008819 0.021484 0.051067 0.058647 0.093496 0.099362 0.104652 0.111224 0.112130 0.133191 0.134440 0.140497 0.148580 0.156842 0.177300 0.186358 0.205891 0.211453 0.218586 0.222165 0.248809 0.254857 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29.116887 22.046798 22.047023 15.954601 15.956790 15.955825 15.957753 15.953772 15.953460 15.952499 15.951248 15.954200 15.952862 15.952860 15.955447 15.951903 21.398229 20.479720 20.496903 20.497782 2.649951 1.841129 1.841568 1.658048 2.333861 1.817815 1.736863 1.701493 1.770525 1.820981 1.670264 1.675384 1.487783 1.623446 1.448606 1.347596 1.385721 1.496179 1.571991 1.761117 1.528997 1.479907 1.366169 1.482090 1.044078 1.423672 2.093508 1.718716 1.175713 1.804424 1.305650 1.593110 1.572555 1.342976 1.956933 2.363363 1.322237 1.389688 1.461855 2.334983 1.528965 1.559789 1.767458 1.494950 1.518456 2.697723 1.697767 1.878124 1.273994 1.352953 1.205357 1.249679 1.269183 1.897138 1.334828 1.877620 1.326018 1.201294 1.484648 1.351264 1.546106 1.375016 1.621307 1.635443 1.862699 1.253208 1.625258 1.264084 1.553377 1.100461 1.615885 1.328241 1.958250 1.333697 1.550463 1.580660 1.933359 1.409424 1.519144 1.399018 2.134850 1.735991 1.923142 2.313152 1.529007 1.534915 2.180828 2.215832 2.101158 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74383 1.22403 0.97463 1.01023 1.08568 0.93263 1.79129 1.79371 1.80255 0.22820 0.22807 0.22794 0.77713 0.80729 0.91422 0.74750 0.79722 0.98458 1.13254 0.85913 0.97834 0.86231 1.34259 1.06338 0.95562 0.40469 0.21453 0.35044 1.15901 0.83142 0.81077 0.75346 0.95295 0.98546 1.22052 0.19019 0.22677 0.55979 1.15902 0.83142 0.81018 0.75754 0.94780 0.98203 1.22632 0.19266 0.22576 0.56817 1.17430 0.81377 0.74910 0.44934 0.90973 0.91588 0.79512 -0.11407 -0.25268 0.22301 1.17429 0.81379 0.74826 0.44559 0.90048 0.92308 0.80032 -0.12963 -0.18734 0.22263 1.17431 0.81374 0.74833 0.47326 0.91777 0.91246 0.79044 -0.04290 -0.25680 0.23446 1.17432 0.81373 0.74894 0.47564 0.92459 0.90667 0.78567 -0.07782 -0.21878 0.23500 1.17461 0.81363 0.78962 0.35335 0.92781 0.87021 0.67483 0.44542 0.09577 0.18117 1.17432 0.81400 0.74653 0.54859 0.89538 0.95399 0.78280 0.08587 0.20415 0.23226 1.17429 0.81401 0.74329 0.59906 0.91156 0.93680 0.78744 0.20170 0.21459 0.23909 1.17436 0.81404 0.74898 0.55404 0.91465 0.94170 0.76200 0.07291 0.15641 0.24387 1.17429 0.81400 0.74262 0.60661 0.92345 0.92802 0.78529 0.21989 0.19857 0.23966 1.17438 0.81404 0.76389 0.28510 0.85470 0.91405 0.80339 -0.05740 -0.39846 0.18177 1.17443 0.81410 0.76738 0.31002 0.82874 0.94645 0.78107 -0.06616 -0.28848 0.18759 1.17444 0.81392 0.73673 0.72490 0.83095 0.83049 0.87948 0.13184 -0.03148 0.27309 1.17434 0.81414 0.74600 0.54341 0.91891 0.90340 0.80069 0.17226 0.09568 0.26768 0.51182 0.22373 0.51088 0.21486 0.51616 0.24403 0.51176 0.21679 0.51479 0.26568 0.48783 0.19273 0.49408 0.18966 0.49526 0.19674 0.49464 0.19209 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 Cl O N N C C C C C C C C C C C C C H H H H H H H H H -0.070727 -0.163562 -0.690339 -0.700889 0.336500 0.288541 0.234924 0.232038 -0.326426 -0.437885 -0.621833 -0.382945 -0.632417 0.664534 0.544851 -0.364355 -0.436497 0.264450 0.274262 0.239816 0.271453 0.219530 0.319444 0.316260 0.307998 0.313273 0.00000 6.52618678e-01 6.00850405e-01 -4.45788954e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6588 1.5272 -0.0113 2.2548 -61.0875 -105.4410 -111.1007 13.4665 0.0623 0.0041 31.4555 -12.8979 -18.5576 13.4665 0.0623 0.0041 176.9462 -4.5558 -0.1103 30.8897 -61.1543 -0.3656 25.6987 -19.4100 -0.0329 -0.0645 -3952.7706 -1470.5518 -119.5189 417.5803 1.6582 272.3496 0.0240 -0.0779 0.0467 -1023.1714 -1067.0055 -267.7339 0.1830 0.0248 43.7958 0 -1144.6279847 3.79E-9 1.308E-4 23.3864158,-9.5892974,-13.7971184,10.0120059,0.046352,0.0030425 C01 [X(C13H9Cl1N2O1)] 0.6526187 0.6008504 -0.0044579 @ 0.000137142 -0.000110322 0.000014780 0.000060521 -0.000494253 0.000046285 -0.000076704 -0.000051715 -0.000134208 -0.000003531 0.000008733 -0.000021594 -0.000052932 -0.000029937 0.000020287 0.000002079 -0.000164843 -0.000019476 0.000186549 0.000115427 0.000031225 -0.000166342 0.000134053 0.000041556 -0.000071502 0.000425057 -0.000128053 0.000126945 -0.000205161 -0.000023312 -0.000176139 -0.000041131 0.000004050 0.000046917 0.000088770 0.000006423 0.000056016 0.000012300 0.000001183 0.000158686 -0.000290130 0.000099737 0.000172648 -0.000111399 0.000017533 -0.000321819 0.000544574 -0.000052602 -0.000067070 0.000050957 -0.000011273 -0.000023664 0.000061780 0.000008495 -0.000053956 0.000004691 0.000008385 0.000005460 0.000032829 -0.000003701 0.000035436 -0.000013792 0.000009729 0.000006783 0.000033860 0.000011449 0.000041183 0.000000075 0.000054791 0.000020964 -0.000003264 0.000016486 -0.000017039 0.000024981 0.000005812 -0.000026633 -0.000022140 -0.000003986 235.60489999999987 AuxInfo=1/0/N:17,12,13,10,11,15,6,5,8,7,16,14,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s5;s7;s6;s8;s3s11;s4s13;s1s10s14;s12s15;s10;s11;s12;s13;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000251983 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H9ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.60489999999987 0 1 AuxInfo=1/0/N:17,12,13,10,11,15,6,5,8,7,16,14,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s5;s7;s6;s8;s3s11;s4s13;s1s10s14;s12s15;s10;s11;s12;s13;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24668.inp" -scrdir="/scratch/" chk=000251983-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 000251983 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000498 0.000127 0.004597 0.001018 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.567681e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1170.4016750290 196 456 196 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 235.60489999999987 AuxInfo=1/0/N:17,12,13,10,11,15,6,5,8,7,16,14,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s5;s7;s6;s8;s3s11;s4s13;s1s10s14;s12s15;s10;s11;s12;s13;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.033683 0.000000 3.038808 5.534252 0.000000 9.655130 5.530411 9.778533 0.000000 4.100611 3.608489 4.259796 5.703146 0.000000 5.436528 3.611476 5.714805 4.248862 1.482134 0.000000 4.596594 2.483357 3.720704 6.094479 1.429289 2.365504 0.000000 6.456174 2.486264 6.103072 3.711977 2.361718 1.428937 2.391348 0.000000 6.084491 1.262782 5.070012 5.061759 2.387007 2.389403 1.505542 1.506212 0.000000 2.796067 4.871618 3.770010 6.864201 1.405752 2.641475 2.443188 3.745955 3.713471 0.000000 4.118601 3.143019 2.459910 7.473098 2.478803 3.703296 1.396399 3.761512 2.614898 2.864697 0.000000 6.076823 4.873152 6.879524 3.754047 2.645814 1.406009 3.750973 2.440987 3.714593 3.381861 5.046677 0.000000 7.799630 3.146013 7.482188 2.451746 3.700925 2.478896 3.761872 1.397267 2.615042 5.042382 5.101385 2.860723 0.000000 2.796442 4.557467 1.388678 8.425411 2.871296 4.327908 2.442519 4.782655 3.887162 2.506437 1.431583 5.496635 6.174604 0.000000 8.267406 4.557074 8.421155 1.395387 4.310120 2.853534 4.771172 2.432516 3.879513 5.473891 6.162705 2.481536 1.430805 7.057706 0.000000 1.835140 5.208261 2.459357 8.104613 2.414276 3.857828 2.761486 4.714532 4.251334 1.411066 2.433596 4.761421 6.089866 1.425997 6.709392 0.000000 7.490182 5.241375 8.137102 2.454057 3.878833 2.436655 4.742850 2.791410 4.281900 4.771345 6.116335 1.415809 2.461955 6.748449 1.427712 6.127055 0.000000 2.901466 5.796515 4.630817 6.978431 2.194688 2.993034 3.454142 4.313973 4.581633 1.093751 3.957848 3.268872 5.471638 3.481034 5.630180 2.171735 4.679861 0.000000 4.994666 2.960437 2.719889 7.947906 3.466395 4.527114 2.165861 4.284070 2.895354 3.960546 1.096073 5.916806 5.508175 2.199096 6.715659 3.439322 6.863648 5.053848 0.000000 5.691180 5.791431 6.978926 4.625421 2.984508 2.185976 4.307355 3.447997 4.575263 3.253069 5.462935 1.095737 3.956237 5.639418 3.464390 4.661162 2.173055 2.790041 6.435457 0.000000 8.604894 2.961487 7.954416 2.716945 4.523341 3.466238 4.282138 2.166081 2.893352 5.912008 5.506065 3.956841 1.096349 6.723391 2.208009 6.833859 3.466604 6.443087 5.709566 5.052454 0.000000 8.132162 6.332122 9.051721 2.683756 4.802838 3.428224 5.777539 3.888413 5.377559 5.524529 7.131269 2.176030 3.452951 7.666534 2.181917 6.920501 1.097022 5.246366 7.918813 2.490864 4.373659 0.000000 2.567954 6.499937 1.017047 10.489279 4.841422 6.322722 4.533588 6.872097 5.952102 4.080084 3.378973 7.375009 8.266011 2.093671 9.110752 2.672294 8.697564 4.762881 3.732489 7.332690 8.810063 9.548341 0.000000 4.047976 5.460789 1.015153 10.145996 4.864752 6.255832 4.057304 6.434737 5.227844 4.596066 2.673306 7.510566 7.769037 2.095401 8.828285 3.377159 8.692313 5.529248 2.503922 7.721340 8.112524 9.659666 1.753567 0.000000 10.132976 6.500683 10.502495 1.015588 6.325924 4.844882 6.875267 4.534930 5.952212 7.375534 8.268255 4.081340 3.377591 9.129443 2.106692 8.682807 2.672171 7.349832 8.812810 4.777890 3.729749 2.468318 11.160252 10.931310 0.000000 10.289297 5.454357 10.144088 1.015619 6.242776 4.853315 6.424092 4.046988 5.217210 7.494789 7.758081 4.580358 2.662299 8.829543 2.104381 8.656654 3.376941 7.720251 8.104053 5.523155 2.496688 3.696448 10.917718 10.419852 1.743254 0.000000 C13H9ClN2O 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 0 235.60489999999987 AuxInfo=1/0/N:17,12,13,10,11,15,6,5,8,7,16,14,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:26ClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s5;s7;s6;s8;s3s11;s4s13;s1s10s14;s12s15;s10;s11;s12;s13;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9765252 0.2244517 0.1825037 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= 7750 NPrTT= 39723 LenC2= 6810 LenP2D= 22755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.90D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1144.34620163266 -1143.65814346736 0.688058165299 -1144.29135723097 -0.633213763611 -1144.59530157368 -0.303944342711 -1144.60492055393 -0.009618980248 -1144.62617015823 -0.021249604300 -1144.62765941305 -0.001489254822 -1144.62783808952 -0.000178676464 -1144.62788807148 -0.000049981968 -1144.62790595252 -0.000017881041 -1144.62791423465 -0.000008282121 -1144.62791544913 -0.000001214486 -1144.62791588516 -0.000000436025 -1144.62797008531 -0.000054200154 -1144.62797037302 -0.000000287708 -1144.62797022463 0.000000148393 -1144.62797039560 -0.000000170970 -1144.62797039832 -0.000000002726 -1144.62797039851 -0.000000000184 -1144.62797039855 -0.000000000047 -1144.62797039854 0.000000000018 -1144.62797040 21 1.139986588602e+03 -5.028804262906e+03 1.573788028876e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200963. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.03D-14 1.23D-09 XBig12= 1.28D+03 2.57D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.03D-14 1.23D-09 XBig12= 1.74D+02 3.45D+00. 78 vectors produced by pass 2 Test12= 1.03D-14 1.23D-09 XBig12= 1.26D+00 1.18D-01. 78 vectors produced by pass 3 Test12= 1.03D-14 1.23D-09 XBig12= 1.39D-03 4.39D-03. 70 vectors produced by pass 4 Test12= 1.03D-14 1.23D-09 XBig12= 3.01D-07 6.47D-05. 16 vectors produced by pass 5 Test12= 1.03D-14 1.23D-09 XBig12= 3.47D-11 9.02D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.23D-09 XBig12= 9.79D-15 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 400 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.601 -11.379 184.299 -0.005 -0.007 63.028 688.905 -16.722 450.883 0.034 -0.005 93.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1471.200S Thu Feb 8 08:56:08 2018 -100.71101 -18.75460 -14.01802 -14.01616 -9.98508 -9.96982 -9.96736 -9.96037 -9.92076 -9.91775 -9.91768 -9.91274 -9.91257 -9.91184 -9.91119 -9.91107 -9.91036 -9.18996 -7.01537 -7.00211 -7.00193 -0.94481 -0.85945 -0.84898 -0.80694 -0.78813 -0.75798 -0.71212 -0.69184 -0.67842 -0.64549 -0.60485 -0.57885 -0.55347 -0.53287 -0.52097 -0.49041 -0.48482 -0.47251 -0.45630 -0.43520 -0.41809 -0.40604 -0.39750 -0.39500 -0.38393 -0.38220 -0.36499 -0.36151 -0.35708 -0.33769 -0.33707 -0.31657 -0.30958 -0.30155 -0.29463 -0.27951 -0.26519 -0.23345 -0.22806 -0.20173 -0.20086 -0.16240 -0.11016 -0.05437 -0.03457 -0.02205 0.00882 0.02149 0.05107 0.05865 0.09350 0.09937 0.10466 0.11123 0.11215 0.13319 0.13445 0.14050 0.14858 0.15686 0.17730 0.18636 0.20589 0.21146 0.21860 0.22217 0.24881 0.25489 0.26458 0.26647 0.27806 0.28223 0.28772 0.29488 0.30043 0.31646 0.31955 0.32104 0.32205 0.33871 0.34189 0.35709 0.37075 0.37253 0.37477 0.38306 0.38477 0.38759 0.39250 0.39428 0.39462 0.40435 0.42346 0.42652 0.44680 0.44685 0.45428 0.45700 0.46294 0.46865 0.47871 0.51520 0.52028 0.52093 0.52410 0.53786 0.55813 0.56136 0.56661 0.60425 0.61700 0.62329 0.64362 0.64886 0.66960 0.68756 0.69352 0.70535 0.73410 0.74987 0.77905 0.78638 0.80814 0.81187 0.82657 0.84100 0.85119 0.88001 0.90550 0.90908 0.93385 0.96082 0.97484 0.98701 1.00084 1.02462 1.03323 1.04073 1.08008 1.11517 1.14899 1.16071 1.16596 1.17932 1.20644 1.21470 1.24049 1.30014 1.34996 1.36473 1.42093 1.44568 1.44755 1.71448 5.87007 5.90774 5.91925 8.82494 22.23021 22.43451 22.50124 22.57544 22.60018 22.61132 22.63402 22.68480 22.71372 22.73102 22.73898 22.78895 22.82129 31.48455 31.48923 41.55938 217.72941 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 Cl O N N C C C C C C C C C C C C C H H H H H H H H H -0.070673 -0.163588 -0.690351 -0.700965 0.336546 0.288743 0.234936 0.232071 -0.326388 -0.437961 -0.621930 -0.382992 -0.632482 0.664664 0.544906 -0.364561 -0.436427 0.264452 0.274250 0.239796 0.271442 0.219520 0.319443 0.316263 0.308004 0.313281 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O N N C C C C C C C C C C C C C -0.070673 -0.163588 -0.054646 -0.079680 0.336546 0.288743 0.234936 0.232071 -0.326388 -0.173509 -0.347680 -0.143195 -0.361040 0.664664 0.544906 -0.364561 -0.216907 0.00000 6.02844630e-01 -6.50789385e-01 4.45549658e-03 3.35600761e+02 -1.13794225e+01 1.84298541e+02 -5.04215194e-03 -6.98275436e-03 6.30275182e+01 -5.5765 -3.7843 -3.5451 -0.0009 0.0014 0.0021 57.5997 75.4232 122.6818 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.5932 75.4190 122.6768 133.6542 165.3470 211.4388 231.5949 252.3715 273.7750 288.5584 328.1912 366.0889 370.3821 373.5327 383.2960 398.1554 417.8201 431.6567 453.0636 485.9307 525.3008 530.3828 553.4125 599.1096 628.4725 654.3180 705.6562 708.1730 736.3001 759.7078 790.2741 813.1006 826.2501 879.0652 890.2800 920.2046 922.2769 944.1354 987.0767 1004.6120 1030.1863 1053.3390 1082.5972 1133.0850 1158.8604 1208.3661 1243.5265 1264.9179 1312.7330 1322.9337 1365.2517 1387.1049 1444.4006 1473.6138 1482.6672 1500.8796 1578.1630 1591.9743 1616.6018 1625.6217 1638.4668 1645.2519 1650.4096 3120.3978 3131.6937 3136.4545 3144.1267 3160.9991 3555.4912 3566.4478 3702.5884 3706.7214 5.5263 7.6039 7.1875 5.5809 5.2457 4.9693 7.8472 7.4864 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