Gaussian 09 GINC-KIMIK2068 CBGUSER 000278031 EM64L-G09RevD.01 25-Mar-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:16,15,11,12,13,9,17,14,6,5,8,7,10,1,4,3,2/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;s3s5;s6;s5;s2s3s8;s6;s7;s8;s4s9;s12s14;s11;s1s13s16;s3;s9;s11;s12;s13;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28696.inp" -scrdir="/scratch/" chk=000278031.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278031 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 8 8 9 9 11 11 12 12 13 13 14 15 16 16 17 10 7 10 18 14 25 26 6 7 9 8 11 12 10 13 14 19 16 20 15 21 17 22 15 23 17 24 1.7211 1.2193 1.4158 1.4143 1.0226 1.42 1.0107 1.0107 1.4659 1.4149 1.408 1.4101 1.4146 1.4167 1.4817 1.4078 1.3999 1.0902 1.3881 1.0918 1.3817 1.0901 1.3882 1.0965 1.421 1.0892 1.4054 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 14 14 25 6 6 7 5 5 8 3 3 5 6 6 10 5 5 14 2 2 3 6 6 16 7 7 15 8 8 17 4 4 9 12 12 14 11 11 17 1 1 13 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 10 18 18 25 26 26 7 9 9 8 11 11 5 12 12 10 13 13 14 19 19 3 8 8 16 20 20 15 21 21 17 22 22 9 15 15 14 23 23 17 24 24 13 16 16 123.4036 118.8464 117.7496 115.6015 115.6361 111.336 119.2886 122.0693 118.642 119.504 121.9075 118.5885 120.1261 119.3146 120.5591 121.436 120.8992 117.6646 120.7597 119.2245 120.0105 117.7538 126.0068 116.2394 120.9347 119.4164 119.6487 120.1165 119.8818 120.0017 118.7754 119.5661 121.6586 120.3967 119.4871 119.9505 119.9709 120.1459 119.8783 119.1683 120.8051 120.0266 119.4958 118.8704 121.6338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 18 18 7 7 18 18 25 25 26 26 7 7 9 9 6 6 9 9 6 6 7 7 5 5 11 11 5 5 8 8 3 3 5 5 6 6 13 13 6 6 10 10 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 4 4 9 9 11 11 24 24 3 3 3 3 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 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 7 7 7 7 10 10 10 10 14 14 14 14 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 17 17 17 17 5 12 5 12 2 8 2 8 9 15 9 15 8 11 8 11 3 12 3 12 14 19 14 19 10 13 10 13 16 20 16 20 15 21 15 21 2 3 2 3 17 22 17 22 4 15 4 15 17 24 17 24 14 23 14 23 1 16 1 16 12 23 12 23 1 13 1 13 0.1158 179.9824 179.8576 -0.2758 -179.8136 0.188 0.4419 -179.5565 157.7766 -26.9041 25.1326 -159.5481 0.5419 -179.4113 -179.3746 0.6723 -0.4828 179.6523 179.4365 -0.4284 -179.7228 -0.5585 0.3603 179.5246 -0.2382 179.896 179.7166 -0.1492 -179.9184 0.2468 0.128 -179.7068 -179.5651 0.5286 0.3009 -179.6054 179.8817 -0.12 -0.2483 179.75 0.0474 -179.9787 -179.8234 0.1506 175.1345 -0.1631 -4.0233 -179.3208 -0.0056 -179.9575 179.8288 -0.1231 -0.0958 -179.2927 179.8103 0.6134 -179.9568 0.0803 0.0698 -179.8931 -175.3133 3.8857 0.0272 179.2262 179.9354 -0.1014 -0.1123 179.8509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6916 LenP2D= 23291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.47D-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) 0.00500 0.01285 0.01429 0.01492 0.01533 0.01611 0.01697 0.01726 0.01770 0.01812 0.01821 0.01947 0.02031 0.02034 0.02053 0.02055 0.02079 0.02096 0.02129 0.02140 0.02151 0.02181 0.04060 0.15630 0.15999 0.16000 0.16000 0.16000 0.16002 0.16030 0.16046 0.16109 0.20610 0.22465 0.22588 0.23544 0.23843 0.24673 0.24788 0.24885 0.25002 0.25005 0.25038 0.26624 0.29660 0.33974 0.34090 0.34638 0.34673 0.34813 0.34884 0.35020 0.36420 0.38403 0.39664 0.40652 0.41027 0.41564 0.42518 0.43121 0.43303 0.43820 0.43905 0.44600 0.44936 0.45442 0.45857 0.46378 0.47566 0.47739 0.50355 0.95210 RFO step: Lambda=-1.73692456D-06. 1 2 3 0.00101966 0.00000320 0.00000000 0.00022438 0.00022436 0.00022436 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 3.44482 2.40367 2.66143 2.64088 1.93569 2.63994 1.91833 1.91845 2.78509 2.70067 2.68285 2.70765 2.69472 2.67857 2.81183 2.68042 2.67662 2.06962 2.65367 2.06686 2.64714 2.07238 2.63954 2.06736 2.70116 2.07156 2.67316 2.06690 2.20035 2.07554 2.00729 2.10866 2.11273 2.06172 2.06199 2.15503 2.06617 2.08607 2.14547 2.05165 2.09143 2.09543 2.09633 2.12654 2.11604 2.04061 2.12676 2.08910 2.06733 2.11170 2.17148 1.99999 2.12193 2.09931 2.06195 2.10685 2.08789 2.08845 2.07672 2.06375 2.14272 2.11485 2.09862 2.06971 2.10055 2.09216 2.09048 2.07820 2.10686 2.09813 2.08951 2.07183 2.12184 0.00083 -3.14089 -3.14108 0.00038 -3.13807 -0.00205 0.00383 3.13985 -3.13610 0.00673 -0.00835 3.13448 -0.00027 3.14102 -3.14131 -0.00002 0.00043 -3.14103 3.14150 0.00004 3.14158 0.00058 0.00054 -3.14046 -0.00106 3.14106 3.14082 -0.00024 -3.14115 0.00036 0.00014 -3.14153 3.14128 -0.00014 -0.00044 3.14132 3.13792 0.00212 -0.00417 -3.13997 0.00019 3.14152 -3.14090 0.00043 -3.14108 -0.00070 -0.00008 3.14030 0.00001 3.14157 -3.14150 0.00006 0.00028 3.14133 -3.14149 -0.00043 3.14150 -0.00003 0.00018 -3.14134 3.14067 -0.00038 0.00028 -3.14077 3.14159 -0.00007 0.00003 3.14155 -0.00017 0.00028 -0.00015 -0.00004 0.00007 0.00022 0.00009 0.00011 -0.00025 0.00009 0.00003 0.00009 -0.00002 0.00004 0.00019 -0.00003 -0.00005 0.00008 -0.00002 0.00007 0.00012 0.00003 0.00018 0.00002 0.00011 0.00001 0.00020 0.00004 0.00012 -0.00003 -0.00008 -0.00002 0.00000 0.00002 -0.00003 -0.00004 0.00007 0.00004 -0.00004 0.00000 0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00009 0.00006 -0.00015 0.00002 0.00000 -0.00001 -0.00004 -0.00001 0.00005 0.00012 -0.00006 -0.00006 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00010 -0.00006 -0.00004 0.00011 0.00010 -0.00021 -0.00003 -0.00003 -0.00002 -0.00002 -0.00014 0.00009 -0.00015 0.00008 -0.00002 -0.00004 0.00004 0.00003 0.00001 0.00003 -0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00005 0.00003 0.00004 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00014 -0.00010 0.00016 -0.00008 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00096 -0.00038 0.00005 0.00047 -0.00004 0.00082 0.00041 0.00041 0.00004 -0.00011 0.00015 -0.00006 0.00009 0.00011 0.00020 0.00002 -0.00014 0.00002 -0.00005 -0.00001 0.00002 0.00003 0.00024 0.00000 -0.00001 0.00002 0.00022 0.00006 -0.00003 -0.00004 0.00007 -0.00142 -0.00141 -0.00167 0.00002 0.00000 -0.00002 -0.00005 0.00000 0.00005 0.00011 -0.00018 0.00007 0.00021 -0.00010 -0.00011 -0.00008 0.00001 0.00008 0.00004 0.00021 -0.00026 -0.00006 -0.00004 0.00010 -0.00006 -0.00004 0.00011 0.00030 0.00005 -0.00035 -0.00005 -0.00012 0.00015 -0.00005 0.00008 -0.00003 0.00026 -0.00007 -0.00019 0.00021 0.00024 -0.00045 -0.00082 -0.00090 -0.00063 -0.00071 -0.00324 0.00216 -0.00342 0.00197 -0.00680 -0.00776 0.00704 0.00608 0.00054 0.00092 0.00003 0.00041 -0.00064 -0.00056 -0.00016 -0.00008 0.00048 0.00039 -0.00003 -0.00012 0.00091 0.00052 0.00055 0.00016 -0.00044 -0.00024 -0.00007 0.00013 0.00020 0.00008 0.00012 0.00000 0.00345 -0.00216 0.00382 -0.00179 -0.00017 0.00008 -0.00054 -0.00029 -0.00086 0.00010 -0.00077 0.00018 -0.00001 0.00008 -0.00021 -0.00012 -0.00005 -0.00006 0.00006 0.00006 0.00014 0.00009 -0.00013 -0.00017 0.00089 0.00089 -0.00006 -0.00005 -0.00005 0.00000 -0.00014 -0.00009 -0.00031 0.00034 -0.00036 -0.00030 0.00018 0.00021 -0.00006 -0.00001 -0.00066 0.00019 -0.00002 0.00018 -0.00014 0.00005 0.00038 -0.00011 -0.00009 0.00016 -0.00005 0.00018 0.00019 0.00003 0.00018 0.00007 0.00022 -0.00001 0.00028 0.00008 0.00045 -0.00008 -0.00037 -0.00013 -0.00003 0.00013 -0.00014 -0.00011 0.00025 0.00022 -0.00011 -0.00011 -0.00005 0.00021 -0.00016 -0.00006 -0.00004 0.00009 -0.00007 -0.00012 0.00018 0.00032 0.00010 -0.00042 0.00006 0.00003 -0.00008 -0.00010 -0.00008 0.00018 0.00038 -0.00026 -0.00012 0.00012 -0.00004 -0.00008 0.00015 -0.00010 -0.00005 0.00030 -0.00024 -0.00006 0.00031 0.00028 -0.00059 -0.00006 0.00016 0.00002 0.00024 -0.00021 0.00003 -0.00029 -0.00005 0.00195 0.00139 -0.00046 -0.00103 -0.00007 -0.00008 -0.00018 -0.00018 0.00008 -0.00014 0.00018 -0.00004 -0.00029 -0.00055 -0.00039 -0.00065 0.00005 0.00000 0.00005 0.00001 0.00000 -0.00004 -0.00001 -0.00004 0.00005 0.00009 0.00027 0.00031 0.00023 -0.00002 0.00027 0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00003 0.00059 0.00029 0.00085 -0.00001 -0.00005 0.00002 -0.00001 -0.00007 0.00036 -0.00012 0.00032 -0.00003 -0.00003 -0.00002 -0.00003 0.00021 -0.00023 -0.00035 -0.00078 0.00003 0.00003 0.00006 0.00007 -0.00127 -0.00004 -0.00031 0.00016 0.00014 0.00103 0.00036 0.00040 -0.00062 0.00008 0.00013 0.00012 -0.00005 0.00016 0.00057 -0.00010 -0.00024 0.00018 -0.00010 0.00017 0.00021 0.00006 0.00042 0.00007 0.00020 0.00001 0.00050 0.00014 0.00042 -0.00012 -0.00031 -0.00001 0.00009 0.00000 -0.00013 -0.00010 0.00023 0.00017 -0.00011 -0.00006 0.00006 0.00003 -0.00008 0.00015 -0.00013 -0.00002 -0.00015 -0.00011 0.00026 0.00037 0.00032 -0.00067 0.00000 -0.00002 0.00002 -0.00016 -0.00013 0.00029 0.00067 -0.00020 -0.00047 0.00008 -0.00015 0.00007 0.00010 -0.00002 -0.00008 0.00056 -0.00031 -0.00025 0.00052 0.00052 -0.00104 -0.00088 -0.00074 -0.00061 -0.00047 -0.00344 0.00219 -0.00371 0.00193 -0.00484 -0.00637 0.00658 0.00505 0.00046 0.00084 -0.00015 0.00023 -0.00056 -0.00070 0.00002 -0.00012 0.00019 -0.00016 -0.00042 -0.00077 0.00095 0.00052 0.00060 0.00017 -0.00045 -0.00028 -0.00007 0.00009 0.00025 0.00017 0.00039 0.00032 0.00367 -0.00218 0.00409 -0.00177 -0.00016 0.00009 -0.00057 -0.00032 -0.00083 0.00068 -0.00048 0.00103 -0.00002 0.00003 -0.00018 -0.00013 -0.00013 0.00030 -0.00005 0.00038 0.00011 0.00006 -0.00014 -0.00020 0.00109 0.00066 -0.00040 -0.00083 -0.00002 0.00003 -0.00008 -0.00002 3.44355 2.40363 2.66112 2.64104 1.93583 2.64096 1.91869 1.91886 2.78447 2.70076 2.68299 2.70777 2.69466 2.67873 2.81240 2.68032 2.67638 2.06980 2.65357 2.06703 2.64735 2.07244 2.63997 2.06743 2.70136 2.07157 2.67366 2.06704 2.20078 2.07542 2.00699 2.10865 2.11283 2.06171 2.06187 2.15492 2.06640 2.08624 2.14535 2.05159 2.09148 2.09546 2.09624 2.12669 2.11590 2.04059 2.12661 2.08899 2.06759 2.11207 2.17180 1.99932 2.12193 2.09929 2.06196 2.10669 2.08776 2.08874 2.07739 2.06355 2.14224 2.11493 2.09848 2.06978 2.10065 2.09214 2.09040 2.07875 2.10655 2.09788 2.09004 2.07235 2.12080 -0.00005 3.14155 3.14149 -0.00009 -3.14151 0.00014 0.00013 -3.14140 -3.14094 0.00035 -0.00177 3.13952 0.00020 -3.14132 -3.14146 0.00021 -0.00012 3.14146 3.14153 -0.00008 -3.14142 0.00043 0.00011 -3.14123 -0.00010 3.14158 3.14142 -0.00008 3.14159 0.00008 0.00007 -3.14144 3.14153 0.00003 -0.00005 -3.14155 -3.14159 -0.00006 -0.00009 3.14144 0.00003 -3.14158 -3.14147 0.00010 3.14128 -0.00002 -0.00056 3.14133 -0.00001 -3.14158 3.14150 -0.00007 0.00015 -3.14155 -3.14154 -0.00006 -3.14158 0.00003 0.00004 -3.14154 -3.14142 0.00028 -0.00012 3.14159 3.14157 -0.00004 -0.00005 3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000279 0.000074 0.005581 0.001020 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.724292e-06 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 8 8 9 9 11 11 12 12 13 13 14 15 16 16 17 10 7 10 18 14 25 26 6 7 9 8 11 12 10 13 14 19 16 20 15 21 17 22 15 23 17 24 1.8229 1.272 1.4084 1.3975 1.0243 1.397 1.0151 1.0152 1.4738 1.4291 1.4197 1.4328 1.426 1.4174 1.488 1.4184 1.4164 1.0952 1.4043 1.0937 1.4008 1.0967 1.3968 1.094 1.4294 1.0962 1.4146 1.0938 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0002|-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 7 7 10 14 14 25 6 6 7 5 5 8 3 3 5 6 6 10 5 5 14 2 2 3 6 6 16 7 7 15 8 8 17 4 4 9 12 12 14 11 11 17 1 1 13 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 10 18 18 25 26 26 7 9 9 8 11 11 5 12 12 10 13 13 14 19 19 3 8 8 16 20 20 15 21 21 17 22 22 9 15 15 14 23 23 17 24 24 13 16 16 126.0709 118.9196 115.0095 120.8171 121.0506 118.1277 118.1435 123.4739 118.3826 119.5231 122.9262 117.5507 119.8298 120.0594 120.1108 121.8417 121.2401 116.9182 121.8545 119.6964 118.4491 120.9914 124.4169 114.5908 121.5777 120.2814 118.1409 120.7135 119.6272 119.6593 118.9871 118.2444 122.7686 121.1718 120.2423 118.5858 120.3529 119.8717 119.7755 119.0718 120.7142 120.214 119.7204 118.707 121.5726 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 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 10 10 18 18 7 7 18 18 25 25 26 26 7 7 9 9 6 6 9 9 6 6 7 7 5 5 11 11 5 5 8 8 3 3 5 5 6 6 13 13 6 6 10 10 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 4 4 9 9 11 11 24 3 3 3 3 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 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 7 7 7 7 10 10 10 10 14 14 14 14 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 17 17 17 5 12 5 12 2 8 2 8 9 15 9 15 8 11 8 11 3 12 3 12 14 19 14 19 10 13 10 13 16 20 16 20 15 21 15 21 2 3 2 3 17 22 17 22 4 15 4 15 17 24 17 24 14 23 14 23 1 16 1 16 12 23 12 23 1 13 1 0.0477 180.0402 180.0294 0.0219 -179.798 -0.1174 0.2197 -180.0997 -179.6854 0.3854 -0.4785 179.5923 -0.0153 -180.0328 -179.9837 -0.0012 0.0247 180.0323 179.9948 0.0023 -180.0009 0.0334 0.0307 -179.9349 -0.0607 179.9694 179.9559 -0.014 180.0253 0.0207 0.0082 -179.9965 179.9822 -0.008 -0.0254 -180.0156 -180.2103 0.1217 -0.2391 180.0928 0.011 -180.0042 -179.9604 0.0245 180.0296 -0.04 -0.0044 179.926 0.0006 -180.0011 180.0052 0.0035 0.0159 -180.015 -179.9939 -0.0248 -180.0055 -0.0017 0.0104 -179.9858 -180.0526 -0.0217 0.0163 180.0472 179.9998 -0.004 0.0015 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-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 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:16,15,11,12,13,9,17,14,6,5,8,7,10,1,4,3,2/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;s3s5;s6;s5;s2s3s8;s6;s7;s8;s4s9;s12s14;s11;s1s13s16;s3;s9;s11;s12;s13;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.369578 0.000000 6.412816 2.256698 0.000000 9.211008 7.709432 5.635583 0.000000 5.987018 4.121096 2.453012 3.738236 0.000000 4.521325 3.660828 2.843157 4.960282 1.465875 0.000000 6.777354 3.568947 1.415780 4.220092 1.414917 2.485983 0.000000 3.993943 2.409571 2.459348 6.201193 2.484615 1.410142 2.852570 0.000000 6.853591 5.526760 3.727553 2.447040 1.407956 2.514508 2.427786 3.783379 0.000000 5.159612 1.219261 1.414258 6.533290 2.904852 2.522552 2.491826 1.481675 4.311992 0.000000 3.984939 4.835810 4.257369 5.238356 2.518283 1.414563 3.791004 2.428684 2.961132 3.802618 0.000000 8.181146 4.700255 2.444521 3.715772 2.459167 3.791843 1.416741 4.269126 2.810169 3.765305 4.976234 0.000000 2.691144 2.863988 3.734727 7.409957 3.784236 2.451418 4.260063 1.407831 4.964578 2.472719 2.810203 5.676366 0.000000 8.227942 6.305595 4.218124 1.420040 2.440947 3.794961 2.802428 4.925288 1.399916 5.142043 4.360815 2.426907 6.207160 0.000000 8.814660 5.951688 3.709591 2.454006 2.829505 4.294931 2.425004 5.117456 2.442374 4.915273 5.203336 1.381698 6.503114 1.420972 0.000000 2.696921 5.079647 5.093707 6.602758 3.788945 2.438535 4.924356 2.803294 4.349003 4.284445 1.388070 6.210516 2.439049 5.748522 6.552506 0.000000 1.721135 4.249802 4.865578 7.559244 4.265889 2.800245 5.094444 2.406392 5.167571 3.746474 2.409051 6.486755 1.388219 6.528025 7.093686 1.405424 0.000000 7.248660 2.464339 1.022629 6.184786 3.369454 3.865768 2.108848 3.386772 4.533672 2.095871 5.279961 2.624868 4.557803 4.789580 4.000495 6.091037 5.773932 0.000000 6.598957 6.174446 4.609041 2.679518 2.160928 2.734041 3.415579 4.133521 1.090172 4.959416 2.615554 3.900290 5.100079 2.162145 3.431959 3.946943 5.004175 5.489188 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22.57985 22.62388 22.67040 22.69862 22.72191 22.74462 22.78216 22.81558 31.48181 31.51770 41.58145 217.78100 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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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 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 1.00985 1.08793 0.92312 1.78360 1.80319 1.80224 0.22822 0.22684 0.22759 0.68713 0.93409 0.91450 0.52908 0.93751 0.96132 1.13241 0.85927 0.96672 0.84395 1.23979 1.13909 1.03985 0.36824 0.27000 0.37182 1.15917 0.83105 0.82418 0.77076 0.97626 0.98115 1.15526 0.11513 0.17514 0.47353 1.15920 0.83116 0.82792 0.79111 0.96139 0.95522 1.19944 0.17427 0.17907 0.56068 1.17424 0.81377 0.74874 0.43620 0.91655 0.91696 0.81020 -0.15147 -0.19200 0.22175 1.17430 0.81373 0.75287 0.43880 0.91930 0.92997 0.77575 -0.15792 -0.18326 0.21251 1.17430 0.81390 0.75664 0.34401 0.89975 0.87270 0.82554 -0.06801 -0.07949 0.19596 1.17428 0.81377 0.75051 0.47606 0.93113 0.90553 0.80022 -0.12988 -0.07703 0.23299 1.17422 0.81400 0.73852 0.56633 0.91205 0.93228 0.82017 0.11865 0.20867 0.26434 1.17443 0.81389 0.78948 0.19182 0.84086 0.92519 0.76533 0.18174 0.15231 0.16550 1.17432 0.81397 0.75108 0.53916 0.93501 0.93390 0.76654 0.08012 0.12140 0.23880 1.17431 0.81408 0.74741 0.52541 0.91057 0.94241 0.79186 0.05621 0.16731 0.25800 1.17433 0.81392 0.74920 0.57219 0.93690 0.93911 0.75626 0.12370 0.06524 0.20061 1.17439 0.81399 0.76353 0.34187 0.90138 0.87752 0.79327 -0.10793 -0.13698 0.18912 1.17431 0.81409 0.74672 0.55395 0.93988 0.90664 0.79595 0.15573 0.06421 0.25199 1.17436 0.81401 0.75231 0.52428 0.92639 0.93692 0.76419 0.00880 0.10774 0.22339 1.17435 0.81395 0.75135 0.62904 0.80097 0.96746 0.83666 -0.06051 0.00300 0.25511 0.48959 0.18528 0.52018 0.26447 0.51953 0.25501 0.51738 0.25016 0.50433 0.20038 0.51738 0.24918 0.51332 0.23056 0.50563 0.20765 0.50579 0.20916 -5.6525 -3.3720 1.0452 6.6644 -95.7414 -97.1299 -110.1132 -4.7630 -5.5164 -3.0582 5.2534 3.8649 -9.1184 -4.7630 -5.5164 -3.0582 -214.4840 -22.1484 3.9829 -84.6296 -8.6934 25.8410 -18.5228 16.3370 7.1516 13.4806 -4691.1364 -1511.2701 -118.7941 250.3998 -133.2483 16.7263 -30.2561 -19.7506 -12.2717 -1026.5710 -934.0645 -302.8158 -65.5371 -40.3573 33.8306 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:16,15,11,12,13,9,17,14,6,5,8,7,10,1,4,3,2/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;s3s5;s6;s5;s2s3s8;s6;s7;s8;s4s9;s12s14;s11;s1s13s16;s3;s9;s11;s12;s13;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.427147 0.000000 6.494816 2.324106 0.000000 9.410326 7.813392 5.652399 0.000000 6.134669 4.214943 2.455262 3.756415 0.000000 4.661229 3.730314 2.825933 4.999437 1.473809 0.000000 6.902485 3.642988 1.408368 4.244069 1.429135 2.490284 0.000000 4.111177 2.443641 2.428504 6.251685 2.511233 1.432825 2.853996 0.000000 7.038370 5.631405 3.737710 2.450754 1.419705 2.548686 2.446822 3.832582 0.000000 5.262923 1.271968 1.397495 6.579231 2.944145 2.552754 2.500834 1.487955 4.361967 0.000000 4.101620 4.887858 4.250432 5.323886 2.547597 1.425983 3.818548 2.444687 3.031988 3.830373 0.000000 8.309737 4.768967 2.447954 3.729064 2.466584 3.797200 1.417436 4.271016 2.815184 3.768698 5.011090 0.000000 2.792621 2.857163 3.712367 7.480646 3.821688 2.484539 4.271841 1.418415 5.030779 2.477269 2.828485 5.688376 0.000000 8.427690 6.429002 4.255448 1.396995 2.478771 3.846804 2.847098 4.989019 1.416407 5.206211 4.448116 2.455409 6.286625 0.000000 8.980581 6.046973 3.732076 2.450759 2.850029 4.322829 2.449408 5.149546 2.446796 4.947748 5.265855 1.400805 6.548193 1.429392 0.000000 2.793077 5.110566 5.089876 6.708387 3.833729 2.470338 4.959630 2.825030 4.435882 4.311829 1.404262 6.253150 2.453784 5.851710 6.627347 0.000000 1.822922 4.253221 4.853722 7.654578 4.311754 2.838415 5.120835 2.425522 5.250442 3.763259 2.429693 6.516861 1.396786 6.625389 7.158042 1.414573 0.000000 7.310437 2.490779 1.024325 6.207530 3.376424 3.850207 2.104281 3.347457 4.547983 2.052464 5.274376 2.634480 4.519282 4.831379 4.029317 6.082533 5.749887 0.000000 6.815335 6.295919 4.629846 2.671352 2.180727 2.789047 3.443324 4.208398 1.095194 5.030533 2.714802 3.910291 5.197317 2.164166 3.434403 4.065828 5.120351 5.512814 0.000000 4.941713 5.866885 4.924024 4.713619 2.793957 2.191479 4.206332 3.446208 2.724781 4.734826 1.093735 5.188560 3.921878 4.086481 5.146971 2.148717 3.412091 5.937746 2.044680 0.000000 8.996578 4.851349 2.678231 4.612472 3.458037 4.668332 2.179146 4.890092 3.911842 4.075712 5.966578 1.096658 6.276149 3.447742 2.164548 7.138356 7.249908 2.423824 5.006943 6.229355 0.000000 2.967712 2.487192 4.017784 8.403787 4.673518 3.459649 4.865888 2.162731 5.968979 2.634878 3.922026 6.250994 1.093999 7.151702 7.255580 3.459254 2.191342 4.638750 6.225933 5.015591 6.686054 0.000000 10.075683 6.935000 4.612404 2.689538 3.946246 5.418894 3.440676 6.213498 3.442313 5.904924 6.342927 2.166469 7.620280 2.191152 1.096223 7.713358 8.253376 4.732416 4.341115 6.166045 2.489462 8.294459 0.000000 2.914837 6.178620 6.161796 7.192486 4.721566 3.462202 5.942440 3.918739 5.097714 5.405247 2.176516 7.179955 3.439360 6.501575 7.420522 1.093758 2.180487 7.162104 4.522701 2.478873 8.111588 4.361396 8.485832 0.000000 10.385387 8.473626 6.228233 1.015138 4.579939 5.903388 4.839570 7.091167 3.371252 7.276619 6.313145 4.054316 8.368687 2.105975 2.661859 7.704590 8.613857 6.656033 3.683283 5.726968 4.765037 9.253186 2.467290 8.205671 0.000000 9.267858 8.279472 6.242419 1.015200 4.089182 5.126987 4.850031 6.481929 2.675754 7.016862 5.173037 4.557764 7.596077 2.108378 3.376652 6.497900 7.583261 6.901356 2.462948 4.392808 5.510720 8.585479 3.702308 6.836899 1.741504 0.000000 0.8528697 0.2410909 0.1879584 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= 189 190 190 190 190 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= 6898 LenP2D= 23156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.23D-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 -1144.34143038246 -1144.30270637796 0.038724004494 -1144.50337950007 -0.200673122105 -1144.55735881347 -0.053979313398 -1144.63257898288 -0.075220169409 -1144.63655012182 -0.003971138946 -1144.63734740514 -0.000797283314 -1144.63750361549 -0.000156210358 -1144.63752401491 -0.000020399420 -1144.63763336963 -0.000109354713 -1144.63763312851 0.000000241119 -1144.63763353468 -0.000000406177 -1144.63763369245 -0.000000157770 -1144.63763372825 -0.000000035798 -1144.63763372973 -0.000000001482 -1144.63763372991 -0.000000000179 -1144.63763372994 -0.000000000031 -1144.63763372996 -0.000000000017 -1144.63763373 18 1.140750272556e+03 -5.072053459320e+03 1.594488154556e+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= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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. -2.22386765e+00 -1.32666192e+00 4.11198899e-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 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 0.046537740 -0.007867992 0.000208446 0.051958221 0.055605529 0.001260713 -0.002381475 -0.025877358 -0.000727163 0.006113993 0.007723541 0.007721774 0.006055724 -0.002269717 0.000529546 -0.011900931 -0.002491858 0.000091557 0.000528741 0.017395567 0.000250517 0.000602130 0.008224834 0.000048999 -0.000024271 -0.000224820 0.000004236 -0.048394790 -0.030904669 -0.000818033 -0.007104800 -0.003832298 -0.000137443 0.009566383 0.007113838 0.000718300 0.001552579 0.008547712 0.000131354 -0.013069691 -0.011606769 -0.005798084 -0.006950771 -0.007713526 -0.000268320 0.001310550 -0.007886160 -0.000109594 -0.025073881 0.004512578 -0.000091897 0.003891108 0.001172068 0.000154064 -0.002246278 -0.002973035 -0.000210707 0.002049268 -0.002093308 -0.000007240 -0.000751311 0.004229788 0.000188463 -0.002152185 -0.000399049 -0.000032196 -0.004612371 0.000315023 -0.000237989 0.000968767 -0.001573335 -0.000028498 -0.011555786 0.003839702 -0.001242246 0.005083337 -0.010966284 -0.001598561 0.055605529 0.013653784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1144.65211979808 -1144.65220319160 -0.000083393515 -1144.65219611733 0.000007074263 -1144.65220470823 -0.000008590898 -1144.65220475018 -0.000000041946 -1144.65220485954 -0.000000109359 -1144.65220486269 -0.000000003150 -1144.65220486273 -0.000000000044 -1144.65220486276 -0.000000000025 -1144.65220486279 -0.000000000030 -1144.65220486 10 1.140005870214e+03 -5.043699497596e+03 1.580812488863e+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= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704102 -18.731144 -14.048664 -14.019285 -10.004557 -9.972687 -9.964292 -9.960873 -9.940699 -9.934143 -9.933314 -9.931165 -9.927259 -9.923128 -9.922952 -9.919996 -9.914081 -9.183095 -7.008873 -6.995175 -6.994725 -0.948756 -0.874303 -0.852322 -0.817374 -0.780786 -0.766329 -0.715403 -0.707548 -0.678435 -0.665804 -0.609106 -0.589338 -0.578677 -0.550806 -0.520600 -0.509811 -0.490391 -0.482828 -0.458881 -0.442040 -0.421281 -0.412335 -0.401179 -0.398893 -0.395119 -0.390894 -0.372901 -0.358185 -0.355884 -0.350678 -0.345523 -0.320935 -0.317047 -0.309102 -0.301539 -0.269748 -0.255181 -0.246304 -0.237628 -0.212003 -0.207581 -0.173017 -0.083577 -0.076371 -0.034526 -0.015663 -0.014621 0.018686 0.043506 0.062214 0.077853 0.080493 0.089622 0.098276 0.128267 0.138442 0.140805 0.141125 0.156997 0.161224 0.163700 0.183629 0.192283 0.198920 0.217517 0.225741 0.239653 0.243349 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29.117636 22.043829 22.047118 15.955937 15.956047 15.957025 15.954394 15.953514 15.953078 15.952459 15.954459 15.954056 15.952992 15.954498 15.954921 15.953533 21.398133 20.479078 20.497514 20.497688 2.364929 2.101650 1.863029 1.799428 1.976079 1.959400 1.853401 1.647216 1.797773 1.894147 1.527170 1.640316 1.702910 1.488466 1.585575 1.228112 1.579777 1.479712 1.558776 1.443460 1.523467 1.365984 1.109534 1.574538 1.421816 1.417525 1.769133 1.856527 1.073679 1.225705 1.833992 1.721417 1.575815 1.373664 1.574107 2.395152 1.622811 1.284355 1.681336 1.514569 2.382413 1.709277 1.610302 1.477863 1.597025 2.686220 1.665250 1.976131 1.279303 1.277260 1.786856 1.332057 1.304825 1.318297 1.294890 1.478866 2.006295 1.718648 1.389946 1.439592 1.668824 1.649251 1.108746 1.238745 1.624959 1.732138 1.390492 1.252944 1.534781 1.493406 1.506780 1.766528 1.302761 1.310996 1.683979 1.441521 1.360600 1.837388 1.996394 1.480612 1.682798 1.682075 1.673098 1.468889 1.710577 1.465838 2.253949 2.077904 1.473725 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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 -100.70410 -18.73114 -14.04866 -14.01928 -10.00456 -9.97269 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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 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 0.74383 1.22402 0.97465 1.01025 1.08878 0.92747 1.78216 1.80293 1.80240 0.22890 0.22723 0.22789 0.66139 0.92640 0.91286 0.57093 0.95870 0.97956 1.13251 0.85919 0.97072 0.86594 1.20682 1.12382 1.04611 0.37513 0.29753 0.39009 1.15915 0.83107 0.82486 0.76118 0.98125 0.98943 1.15082 0.09754 0.17010 0.46514 1.15901 0.83143 0.80865 0.75824 0.96424 0.96087 1.23356 0.20855 0.21021 0.57426 1.17428 0.81379 0.74721 0.46263 0.91062 0.90990 0.80505 -0.16664 -0.19275 0.22134 1.17434 0.81376 0.75105 0.46611 0.91152 0.92135 0.77245 -0.16590 -0.17305 0.21471 1.17429 0.81393 0.75568 0.34514 0.89553 0.86999 0.83172 -0.07047 -0.08153 0.19936 1.17432 0.81379 0.74948 0.49966 0.92210 0.89992 0.79366 -0.12626 -0.08476 0.23876 1.17424 0.81404 0.73647 0.58175 0.90053 0.92617 0.82430 0.14669 0.22045 0.27169 1.17447 0.81394 0.78579 0.22643 0.83616 0.91236 0.75897 0.18899 0.14796 0.17703 1.17435 0.81400 0.75069 0.55154 0.92415 0.93056 0.76527 0.08702 0.12443 0.24402 1.17433 0.81410 0.74646 0.53927 0.90532 0.93674 0.78976 0.05211 0.16300 0.25907 1.17435 0.81394 0.75145 0.57755 0.93040 0.94262 0.74932 0.12046 0.06069 0.20183 1.17440 0.81404 0.76406 0.32042 0.89836 0.87902 0.78763 -0.16746 -0.19239 0.18406 1.17432 0.81411 0.74448 0.57414 0.93163 0.89755 0.79920 0.15829 0.09873 0.26008 1.17439 0.81404 0.75365 0.53274 0.91692 0.93611 0.76015 0.00634 0.10554 0.22838 1.17449 0.81396 0.74701 0.67410 0.75515 0.95650 0.82615 -0.04831 -0.03243 0.25332 0.48920 0.18236 0.51775 0.27076 0.51782 0.25572 0.51440 0.25752 0.50358 0.19469 0.51448 0.26035 0.51160 0.23231 0.49533 0.19556 0.49540 0.19728 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 -0.050361 -0.267866 -0.430536 -0.709013 0.314567 0.313674 0.266368 0.119334 -0.596333 -0.022098 -0.366024 -0.380148 -0.322598 0.537857 -0.452533 -0.228245 -0.119929 0.328444 0.211492 0.226464 0.228075 0.301728 0.225172 0.256086 0.309106 0.307317 0.00000 -2.81733113e+00 -1.56852054e+00 -6.94628067e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1609 -3.9868 -0.0177 8.1960 -94.5865 -96.4998 -110.7684 -2.4586 0.0554 0.0771 6.0318 4.1184 -10.1502 -2.4586 0.0554 0.0771 -266.0315 -33.9449 0.3123 -97.2845 -21.9315 -0.0625 -21.4532 15.7848 -0.0834 -0.3566 -4797.5926 -1513.0586 -118.6972 327.7577 5.9368 29.6828 -0.6953 5.0743 -1.5122 -1028.0668 -971.6619 -305.4138 0.6476 1.8331 32.6073 0 -1144.6522049 3.836E-9 1.609E-4 4.4844621,3.0619326,-7.5463947,-1.8278986,0.0411657,0.0573119 C01 [X(C13H9Cl1N2O1)] -2.8173311 -1.5685205 -0.0069463 @ -0.000167053 0.000015296 0.000001974 0.000178968 0.000216045 -0.000291943 -0.000028919 -0.000396919 -0.000181885 -0.000119541 -0.000093483 -0.000117627 0.000202849 -0.000109490 0.000020115 -0.000279844 -0.000024204 0.000003549 0.000126780 0.000256234 -0.000043500 0.000093421 -0.000058634 -0.000232092 -0.000092472 0.000015794 -0.000012997 -0.000189917 0.000155134 0.000722201 0.000028197 0.000023297 0.000018984 -0.000007925 0.000084355 -0.000019951 -0.000292250 -0.000001110 -0.000025059 0.000230320 0.000052667 0.000067855 -0.000059545 -0.000008993 0.000016675 -0.000273369 0.000035976 -0.000002058 0.000662265 -0.000065329 0.000011897 0.000002452 0.000077304 0.000015995 0.000044473 -0.000066806 -0.000024822 -0.000038547 -0.000061572 -0.000000156 0.000019803 0.000037814 -0.000002889 0.000009734 0.000010114 0.000006370 -0.000010902 0.000009464 -0.000011380 0.000002920 -0.000049469 -0.000001536 -0.000083982 0.000047317 0.000036608 0.000042084 -0.000100801 0.000045672 235.60489999999987 AuxInfo=1/0/N:16,15,11,12,13,9,17,14,6,5,8,7,10,1,4,3,2/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;s3s5;s6;s5;s2s3s8;s6;s7;s8;s4s9;s12s14;s11;s1s13s16;s3;s9;s11;s12;s13;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000278031 EM64L-G09RevD.01 25-Mar-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:16,15,11,12,13,9,17,14,6,5,8,7,10,1,4,3,2/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;s3s5;s6;s5;s2s3s8;s6;s7;s8;s4s9;s12s14;s11;s1s13s16;s3;s9;s11;s12;s13;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29191.inp" -scrdir="/scratch/" chk=000278031-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278031 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| 0.000723 0.000170 0.008082 0.001591 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.584760e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1178.2288922238 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:16,15,11,12,13,9,17,14,6,5,8,7,10,1,4,3,2/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;s3s5;s6;s5;s2s3s8;s6;s7;s8;s4s9;s12s14;s11;s1s13s16;s3;s9;s11;s12;s13;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.427147 0.000000 6.494816 2.324107 0.000000 9.410326 7.813393 5.652399 0.000000 6.134669 4.214943 2.455262 3.756415 0.000000 4.661230 3.730314 2.825933 4.999437 1.473809 0.000000 6.902486 3.642989 1.408368 4.244069 1.429134 2.490284 0.000000 4.111177 2.443642 2.428504 6.251685 2.511233 1.432825 2.853996 0.000000 7.038370 5.631406 3.737710 2.450754 1.419705 2.548685 2.446822 3.832582 0.000000 5.262924 1.271968 1.397495 6.579231 2.944145 2.552754 2.500835 1.487955 4.361967 0.000000 4.101620 4.887859 4.250432 5.323886 2.547598 1.425983 3.818548 2.444687 3.031988 3.830374 0.000000 8.309737 4.768968 2.447955 3.729064 2.466584 3.797200 1.417436 4.271016 2.815184 3.768698 5.011090 0.000000 2.792621 2.857163 3.712367 7.480646 3.821689 2.484539 4.271842 1.418415 5.030778 2.477270 2.828485 5.688377 0.000000 8.427690 6.429003 4.255448 1.396996 2.478771 3.846804 2.847098 4.989019 1.416408 5.206211 4.448116 2.455408 6.286625 0.000000 8.980582 6.046974 3.732077 2.450759 2.850029 4.322830 2.449408 5.149546 2.446797 4.947748 5.265855 1.400804 6.548194 1.429392 0.000000 2.793077 5.110566 5.089876 6.708386 3.833729 2.470338 4.959630 2.825030 4.435881 4.311830 1.404262 6.253150 2.453784 5.851710 6.627347 0.000000 1.822922 4.253221 4.853722 7.654579 4.311755 2.838416 5.120835 2.425522 5.250442 3.763259 2.429693 6.516861 1.396785 6.625389 7.158043 1.414574 0.000000 7.310438 2.490780 1.024325 6.207530 3.376423 3.850207 2.104281 3.347457 4.547983 2.052464 5.274376 2.634480 4.519283 4.831379 4.029317 6.082533 5.749887 0.000000 6.815335 6.295920 4.629846 2.671352 2.180727 2.789047 3.443324 4.208397 1.095193 5.030533 2.714802 3.910290 5.197317 2.164166 3.434403 4.065827 5.120351 5.512814 0.000000 4.941713 5.866886 4.924024 4.713619 2.793958 2.191479 4.206332 3.446208 2.724781 4.734826 1.093735 5.188560 3.921878 4.086481 5.146971 2.148717 3.412092 5.937746 2.044680 0.000000 8.996578 4.851350 2.678231 4.612472 3.458037 4.668332 2.179146 4.890092 3.911843 4.075712 5.966578 1.096659 6.276149 3.447743 2.164549 7.138356 7.249908 2.423824 5.006943 6.229355 0.000000 2.967712 2.487192 4.017784 8.403787 4.673518 3.459649 4.865888 2.162731 5.968978 2.634878 3.922026 6.250994 1.093999 7.151702 7.255580 3.459254 2.191342 4.638750 6.225932 5.015591 6.686054 0.000000 10.075684 6.935000 4.612404 2.689538 3.946247 5.418894 3.440676 6.213498 3.442314 5.904924 6.342928 2.166469 7.620280 2.191152 1.096223 7.713358 8.253377 4.732416 4.341115 6.166045 2.489462 8.294460 0.000000 2.914837 6.178619 6.161795 7.192486 4.721566 3.462202 5.942439 3.918739 5.097713 5.405247 2.176516 7.179955 3.439359 6.501575 7.420523 1.093758 2.180487 7.162104 4.522701 2.478873 8.111588 4.361396 8.485833 0.000000 10.385387 8.473626 6.228233 1.015139 4.579939 5.903388 4.839569 7.091166 3.371253 7.276618 6.313145 4.054316 8.368687 2.105975 2.661859 7.704590 8.613857 6.656033 3.683283 5.726968 4.765037 9.253186 2.467290 8.205671 0.000000 9.267858 8.279473 6.242419 1.015200 4.089183 5.126987 4.850031 6.481929 2.675754 7.016862 5.173038 4.557763 7.596077 2.108379 3.376652 6.497900 7.583261 6.901356 2.462948 4.392808 5.510721 8.585479 3.702308 6.836899 1.741504 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:16,15,11,12,13,9,17,14,6,5,8,7,10,1,4,3,2/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;s3s5;s6;s5;s2s3s8;s6;s7;s8;s4s9;s12s14;s11;s1s13s16;s3;s9;s11;s12;s13;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8528696 0.2410908 0.1879584 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= 6898 LenP2D= 23156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.23D-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 -1144.36765437024 -1143.93721840232 0.430435967925 -1144.41439538336 -0.477176981048 -1144.60860601740 -0.194210634038 -1144.63746230785 -0.028856290450 -1144.65025214548 -0.012789837628 -1144.65189850687 -0.001646361388 -1144.65201514311 -0.000116636241 -1144.65207019854 -0.000055055429 -1144.65207350149 -0.000003302955 -1144.65219290500 -0.000119403509 -1144.65219268207 0.000000222926 -1144.65219310182 -0.000000419746 -1144.65219333299 -0.000000231167 -1144.65219338650 -0.000000053507 -1144.65219339014 -0.000000003647 -1144.65219339031 -0.000000000163 -1144.65219339033 -0.000000000028 -1144.65219339031 0.000000000026 -1144.65219339 19 1.140006116447e+03 -5.043700220654e+03 1.580813018592e+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= 402653184 MDV= 216146192 LenX= 216146192 LenY= 216107335 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= 402652724 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= 9.81D+02 1.95D+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= 1.73D+02 1.75D+00. 78 vectors produced by pass 2 Test12= 1.03D-14 1.23D-09 XBig12= 9.50D-01 1.68D-01. 78 vectors produced by pass 3 Test12= 1.03D-14 1.23D-09 XBig12= 1.67D-03 6.09D-03. 67 vectors produced by pass 4 Test12= 1.03D-14 1.23D-09 XBig12= 4.28D-07 9.63D-05. 18 vectors produced by pass 5 Test12= 1.03D-14 1.23D-09 XBig12= 4.60D-11 6.60D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.23D-09 XBig12= 7.21D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 399 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.562 -9.434 187.234 -0.009 -0.004 63.259 606.966 -46.021 431.719 -0.025 -0.019 94.133 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1459.300S 2018-03-25T21:28:43.000+02:00 -100.70409 -18.73114 -14.04866 -14.01928 -10.00455 -9.97269 -9.96429 -9.96087 -9.94069 -9.93413 -9.93331 -9.93116 -9.92725 -9.92312 -9.92294 -9.91999 -9.91407 -9.18308 -7.00886 -6.99516 -6.99471 -0.94875 -0.87430 -0.85232 -0.81737 -0.78078 -0.76632 -0.71540 -0.70754 -0.67843 -0.66580 -0.60910 -0.58933 -0.57867 -0.55080 -0.52060 -0.50981 -0.49039 -0.48283 -0.45888 -0.44204 -0.42128 -0.41233 -0.40117 -0.39889 -0.39512 -0.39089 -0.37290 -0.35818 -0.35588 -0.35067 -0.34552 -0.32093 -0.31704 -0.30910 -0.30153 -0.26975 -0.25518 -0.24630 -0.23762 -0.21200 -0.20758 -0.17301 -0.08357 -0.07637 -0.03452 -0.01566 -0.01462 0.01869 0.04351 0.06222 0.07786 0.08051 0.08963 0.09828 0.12827 0.13846 0.14081 0.14113 0.15700 0.16123 0.16371 0.18364 0.19232 0.19893 0.21753 0.22576 0.23966 0.24343 0.25180 0.25517 0.26724 0.27143 0.27341 0.28264 0.28506 0.30122 0.30837 0.30909 0.31959 0.32971 0.33246 0.34930 0.35222 0.36102 0.36513 0.36762 0.37060 0.37975 0.38018 0.38671 0.39445 0.40327 0.41698 0.42480 0.42617 0.43015 0.44317 0.44430 0.46105 0.47435 0.48687 0.50416 0.51493 0.51680 0.53241 0.54272 0.55102 0.55515 0.59078 0.60248 0.61226 0.63659 0.65214 0.65422 0.65816 0.66521 0.69046 0.69577 0.71400 0.75151 0.76222 0.78798 0.80264 0.81565 0.82766 0.83240 0.86197 0.86681 0.89769 0.90165 0.94262 0.94561 0.96079 0.97695 0.98939 1.01665 1.02730 1.04797 1.07538 1.09567 1.12837 1.14027 1.15943 1.16695 1.18185 1.24223 1.26011 1.29188 1.36503 1.37655 1.40968 1.45771 1.50377 1.72235 5.87447 5.90775 5.91043 8.81606 22.22987 22.42974 22.49259 22.55308 22.57087 22.57509 22.62118 22.66226 22.68741 22.71061 22.73389 22.76484 22.79650 31.47544 31.50891 41.57881 217.71884 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 -0.050317 -0.267868 -0.430677 -0.708982 0.314528 0.313899 0.266495 0.119348 -0.596351 -0.022013 -0.366241 -0.380093 -0.322599 0.537755 -0.452538 -0.228210 -0.120008 0.328459 0.211463 0.226495 0.228066 0.301724 0.225172 0.256080 0.309104 0.307310 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 -0.050317 -0.267868 -0.102219 -0.092568 0.314528 0.313899 0.266495 0.119348 -0.384887 -0.022013 -0.139746 -0.152026 -0.020875 0.537755 -0.227367 0.027871 -0.120008 0.00000 2.74578242e+00 -1.69052158e+00 9.03278284e-03 3.02561557e+02 -9.43421046e+00 1.87233508e+02 -8.98535333e-03 -3.68964000e-03 6.32591537e+01 -7.1016 -6.1914 -1.6377 -0.0023 -0.0014 0.0003 56.9417 67.2331 135.3841 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 56.9368 67.2326 135.3838 142.4950 162.8783 188.7954 221.5845 302.5305 305.8676 332.1503 342.7381 348.8813 366.7117 374.6436 422.8795 430.7806 453.7435 491.6193 497.7601 512.5482 574.9262 610.6020 627.3078 652.8396 653.7358 718.7847 719.8815 735.1088 779.9741 793.7427 813.1746 828.2714 864.9772 866.0454 897.6817 933.5855 936.6682 958.3858 1006.5301 1047.7552 1071.5550 1098.2578 1141.1726 1159.7465 1227.3531 1246.8863 1260.9294 1275.9694 1299.9169 1338.3480 1378.5110 1384.9922 1414.9853 1418.7105 1446.6906 1491.5293 1509.7903 1556.4847 1591.9581 1604.1110 1624.2655 1640.1421 1652.4589 3121.7759 3137.5031 3146.2809 3151.7875 3169.1751 3173.7460 3518.8690 3571.7254 3711.0783 6.9586 5.1460 8.4560 5.1178 5.6781 5.2172 7.7516 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