Gaussian 09 GINC-KIMIK2131 CBGUSER 000053354 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 159.55199999999996 1 1 AuxInfo=1/0/N:11,10,8,7,9,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3/rA:19ClNNC3C3C3C3C3CC3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s2;s7;s8s10;s3;s6;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3416.inp" -scrdir="/scratch/" chk=000053354.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000053354 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 3 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 9 4 6 9 5 6 12 5 7 8 13 10 14 11 15 16 17 11 18 19 1.7703 1.3799 1.337 1.4501 1.3797 1.337 1.0163 1.3969 1.3899 1.3899 1.0778 1.4022 1.0825 1.4022 1.0823 1.0939 1.093 1.4111 1.0878 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 5 5 6 2 2 5 3 3 4 2 2 3 4 4 10 5 5 11 1 1 1 2 2 16 7 7 11 8 8 10 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 6 9 9 6 12 12 5 7 7 4 8 8 3 13 13 10 14 14 11 15 15 2 16 17 16 17 17 11 18 18 10 19 19 109.8405 125.8479 124.3115 109.8388 125.1906 124.9706 106.1297 131.3498 122.5205 106.1458 131.3429 122.5113 108.0451 126.4245 125.5303 115.6304 122.3094 122.06 115.6305 121.7884 122.5812 108.996 108.7432 109.5221 109.5809 111.0883 108.8743 121.8466 119.1516 119.0019 121.8607 119.1332 119.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 4 4 9 9 4 4 4 6 6 6 6 6 12 12 5 5 12 12 2 2 7 7 2 2 5 5 3 3 4 4 4 4 14 14 5 5 15 15 7 7 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 4 4 4 4 6 6 6 6 9 9 9 9 9 9 5 5 5 5 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 5 7 5 7 3 13 3 13 1 16 17 1 16 17 4 8 4 8 2 13 2 13 3 8 3 8 10 14 10 14 11 15 11 15 11 18 11 18 10 19 10 19 8 19 8 19 0.0239 179.9955 179.9566 -0.0718 -0.0299 179.9098 -179.9639 -0.0242 -89.9233 151.1856 30.843 90.0 -28.8911 -149.2336 -0.0091 179.9838 -179.9703 0.0226 0.0241 -179.9163 179.9854 0.045 -0.0088 179.9975 -179.9835 0.0228 -179.9803 0.1481 -0.0127 -179.8843 179.9866 -0.0061 -0.0215 179.9858 0.0037 -179.964 179.8756 -0.092 0.0125 179.9995 -179.9949 -0.0079 -0.0041 -179.9911 179.9636 -0.0234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 114 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 19 19 19 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= 3741 NPrTT= 18782 LenC2= 3542 LenP2D= 12570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.45D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.01411 0.01990 0.02012 0.02021 0.02079 0.02113 0.02146 0.02159 0.02174 0.02200 0.02503 0.02641 0.04325 0.06844 0.07577 0.15251 0.15947 0.15999 0.16000 0.16002 0.16010 0.16044 0.16106 0.20555 0.22002 0.22596 0.23751 0.24334 0.24723 0.25200 0.26262 0.34427 0.34630 0.35068 0.35081 0.35698 0.35715 0.36252 0.37137 0.39045 0.42111 0.43356 0.44048 0.44932 0.45394 0.46543 0.47376 0.50034 0.55305 0.57059 RFO step: Lambda=-4.80764247D-07. 1 2 3 0.00142161 0.00000184 0.00000000 0.00000186 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.53774 2.69059 2.57892 2.75604 2.67436 2.56278 1.93186 2.69527 2.66110 2.66167 2.05397 2.66378 2.06555 2.66305 2.06625 2.07400 2.07392 2.69658 2.06708 2.06696 1.89892 2.19544 2.18698 1.91598 2.19421 2.17298 1.85678 2.30042 2.12596 1.84885 2.30408 2.13024 1.90411 2.18613 2.19294 2.02827 2.13988 2.11492 2.02712 2.13707 2.11899 1.93731 1.87030 1.86380 1.92732 1.92254 1.94117 2.12825 2.07841 2.07650 2.12645 2.07977 2.07695 0.01634 -3.11866 3.09531 -0.03968 -0.01474 3.12356 -3.09409 0.04421 -1.34124 2.87026 0.71934 1.72770 -0.34398 -2.49491 0.00308 3.13924 3.13901 -0.00801 0.00723 -3.13105 -3.12879 0.01611 -0.01163 3.13473 3.12417 -0.01266 -3.13681 0.02093 0.01223 -3.11321 -3.13117 0.00729 0.00426 -3.14046 -0.00447 -3.13914 3.12122 -0.01345 0.00353 3.13988 -3.13498 0.00138 -0.00344 -3.13980 3.13124 -0.00512 -0.00017 0.00019 0.00004 0.00025 0.00019 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00003 -0.00008 0.00004 -0.00006 0.00003 0.00000 0.00003 0.00006 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00005 -0.00005 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00009 0.00005 0.00005 -0.00005 -0.00007 0.00011 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00003 0.00004 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00148 0.00012 0.00020 0.00086 0.00021 0.00028 0.00009 0.00035 0.00013 0.00012 0.00007 -0.00015 0.00013 -0.00014 0.00011 0.00006 0.00019 0.00017 0.00005 0.00005 -0.00008 0.00005 0.00009 -0.00010 0.00027 -0.00017 0.00006 0.00004 -0.00010 -0.00001 0.00012 -0.00012 0.00012 -0.00011 -0.00002 0.00010 -0.00009 -0.00001 0.00012 0.00004 -0.00016 -0.00002 0.00070 0.00063 -0.00056 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00009 0.00080 0.00104 0.00193 -0.00020 -0.00060 -0.00132 -0.00173 0.00027 -0.00023 0.00062 0.00158 0.00107 0.00192 -0.00047 -0.00044 0.00067 0.00069 0.00042 0.00083 -0.00070 -0.00029 0.00033 0.00031 -0.00045 -0.00047 -0.00054 -0.00020 0.00048 0.00081 0.00010 0.00022 0.00013 0.00025 -0.00017 -0.00015 -0.00049 -0.00047 0.00019 0.00028 0.00006 0.00016 -0.00017 -0.00026 -0.00019 -0.00028 0.00017 0.00022 -0.00016 0.00023 0.00018 -0.00023 -0.00003 -0.00027 -0.00006 -0.00013 0.00002 -0.00004 -0.00002 0.00002 -0.00003 -0.00005 -0.00008 0.00000 -0.00002 -0.00003 0.00012 -0.00019 0.00009 0.00009 0.00012 -0.00020 -0.00012 0.00003 0.00008 0.00001 0.00003 -0.00004 -0.00009 -0.00005 0.00014 0.00003 -0.00006 0.00003 0.00005 -0.00001 -0.00004 -0.00022 -0.00018 -0.00013 -0.00008 -0.00006 0.00067 -0.00009 0.00008 0.00001 -0.00003 0.00005 -0.00003 -0.00045 -0.00006 -0.00006 0.00032 0.00020 -0.00009 -0.00017 -0.00046 0.00157 0.00198 0.00123 0.00201 0.00243 0.00168 -0.00041 -0.00009 -0.00002 0.00030 0.00013 0.00043 -0.00025 0.00004 0.00051 0.00023 0.00018 -0.00010 -0.00048 -0.00024 -0.00004 0.00020 -0.00026 -0.00013 0.00010 0.00023 0.00019 0.00036 -0.00005 0.00012 0.00004 -0.00009 -0.00008 -0.00021 -0.00019 -0.00007 -0.00037 -0.00024 -0.00131 0.00034 0.00005 0.00109 0.00038 0.00006 0.00006 0.00008 0.00007 -0.00001 0.00009 -0.00019 0.00010 -0.00013 0.00009 0.00002 0.00011 0.00017 0.00003 0.00002 0.00004 -0.00014 0.00018 -0.00001 0.00039 -0.00037 -0.00005 0.00007 -0.00003 0.00000 0.00016 -0.00015 0.00003 -0.00015 0.00012 0.00013 -0.00015 0.00001 0.00017 0.00003 -0.00020 -0.00024 0.00052 0.00050 -0.00064 -0.00074 0.00067 -0.00009 0.00008 0.00001 -0.00004 0.00007 -0.00003 -0.00054 0.00074 0.00097 0.00226 0.00000 -0.00069 -0.00149 -0.00219 0.00184 0.00175 0.00184 0.00359 0.00350 0.00360 -0.00088 -0.00053 0.00065 0.00099 0.00055 0.00125 -0.00095 -0.00025 0.00085 0.00054 -0.00028 -0.00058 -0.00102 -0.00044 0.00043 0.00101 -0.00016 0.00009 0.00023 0.00048 0.00002 0.00021 -0.00054 -0.00035 0.00023 0.00019 -0.00002 -0.00006 -0.00036 -0.00033 -0.00055 -0.00052 3.53643 2.69093 2.57896 2.75713 2.67474 2.56284 1.93192 2.69535 2.66117 2.66166 2.05406 2.66360 2.06565 2.66292 2.06634 2.07402 2.07403 2.69675 2.06711 2.06698 1.89896 2.19531 2.18716 1.91597 2.19460 2.17261 1.85673 2.30050 2.12593 1.84885 2.30424 2.13009 1.90414 2.18599 2.19306 2.02840 2.13973 2.11493 2.02730 2.13709 2.11879 1.93707 1.87082 1.86430 1.92668 1.92180 1.94184 2.12816 2.07849 2.07651 2.12641 2.07984 2.07692 0.01579 -3.11792 3.09628 -0.03743 -0.01474 3.12287 -3.09558 0.04202 -1.33940 2.87201 0.72118 1.73129 -0.34048 -2.49131 0.00220 3.13870 3.13966 -0.00703 0.00778 -3.12980 -3.12974 0.01586 -0.01078 3.13527 3.12390 -0.01324 -3.13783 0.02049 0.01266 -3.11220 -3.13133 0.00738 0.00449 -3.13998 -0.00445 -3.13893 3.12068 -0.01381 0.00375 3.14007 -3.13500 0.00132 -0.00381 -3.14013 3.13069 -0.00564 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000049 0.007292 0.001422 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.702759e-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 1 2 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 9 4 6 9 5 6 12 5 7 8 13 10 14 11 15 16 17 11 18 19 1.8721 1.4238 1.3647 1.4584 1.4152 1.3562 1.0223 1.4263 1.4082 1.4085 1.0869 1.4096 1.093 1.4092 1.0934 1.0975 1.0975 1.427 1.0938 1.0938 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 4 4 6 5 5 6 2 2 5 3 3 4 2 2 3 4 4 10 5 5 11 1 1 1 2 2 16 7 7 11 8 8 10 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 6 9 9 6 12 12 5 7 7 4 8 8 3 13 13 10 14 14 11 15 15 2 16 17 16 17 17 11 18 18 10 19 19 108.7999 125.7896 125.3047 109.7776 125.7189 124.5027 106.3857 131.8046 121.8086 105.9313 132.014 122.054 109.0972 125.2563 125.6462 116.2112 122.6061 121.176 116.1456 122.4449 121.4093 110.9998 107.1602 106.7877 110.4273 110.1534 111.2208 121.9399 119.0844 118.9746 121.8367 119.1622 119.0005 -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 = 0.0|-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 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 6 6 9 9 4 4 9 9 4 4 4 6 6 6 6 6 12 12 5 5 12 12 2 2 7 7 2 2 5 5 3 3 4 4 4 4 14 14 5 5 15 15 7 7 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 4 4 4 4 6 6 6 6 9 9 9 9 9 9 5 5 5 5 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 5 7 5 7 3 13 3 13 1 16 17 1 16 17 4 8 4 8 2 13 2 13 3 8 3 8 10 14 10 14 11 15 11 15 11 18 11 18 10 19 10 19 8 19 8 0.9359 -178.6858 177.3482 -2.2736 -0.8445 178.9668 -177.2784 2.5329 -76.8472 164.454 41.2151 98.9901 -19.7087 -142.9476 0.1763 179.865 179.8521 -0.4592 0.4142 -179.3961 -179.2664 0.9232 -0.6662 179.6066 179.002 -0.7252 -179.7262 1.1992 0.7008 -178.3738 -179.403 0.418 0.2439 -179.9352 -0.2561 -179.8597 178.8328 -0.7708 0.2021 179.9017 -179.6209 0.0788 -0.1972 -179.8973 179.4068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 159.55199999999996 AuxInfo=1/0/N:11,10,8,7,9,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3/rA:19ClNNC3C3C3C3C3CC3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s2;s7;s8s10;s3;s6;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.628281 0.000000 4.454639 2.163972 0.000000 3.475904 1.379892 2.219684 0.000000 4.520224 2.219596 1.379707 1.396947 0.000000 3.427793 1.337014 1.337037 2.223525 2.223368 0.000000 3.911261 2.523878 3.553311 1.389874 2.443523 3.587152 0.000000 5.707796 3.553223 2.523631 2.443406 1.389864 3.586974 2.891150 0.000000 1.770323 1.450052 3.562788 2.519994 3.631338 2.464947 3.150089 4.906281 0.000000 5.207944 3.707736 4.098820 2.363052 2.748781 4.529290 1.402216 2.458906 4.526136 0.000000 5.962917 4.098728 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0.02770 -0.10167 0.04616 -0.03326 -0.01322 -0.02492 -0.07646 -0.07135 -0.02797 0.00000 0.00000 -0.00003 -0.00014 -0.00006 0.00000 -0.00021 0.00000 -0.00028 -0.00035 -0.00003 -0.00007 -0.00002 0.00001 0.00001 0.00095 0.00027 0.01919 0.01649 0.05089 -0.02223 0.00997 0.08337 0.00181 0.03249 -0.00411 -0.06964 0.08514 0.07890 -0.02107 -0.02828 -0.00644 0.07372 -0.04013 -0.10336 -0.00804 -0.19852 0.07019 -0.09778 -0.00591 0.00202 -0.00034 -0.00018 0.00052 0.00063 -0.00015 -0.00209 -0.00729 -0.03586 0.00114 -0.00348 0.04390 0.00391 -0.02693 -0.05645 -0.02359 0.04858 0.02951 0.01754 0.01009 0.10505 0.07062 0.03874 -0.01317 0.01871 0.03170 0.07209 -0.00768 -0.11542 0.06085 -0.04917 -0.01931 -0.00228 0.00470 0.01823 0.04595 -0.11122 -0.00689 0.00958 -0.04605 -0.07384 0.00870 0.03681 0.06900 -0.00921 0.02447 -0.00237 -0.09334 0.06522 0.14410 0.06900 0.01975 0.07084 -0.06761 0.03852 0.05525 -0.00268 0.05039 0.00012 0.05046 0.05342 -0.01749 0.11169 -0.08307 0.00671 -0.12168 0.10792 -0.08152 0.10376 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-1.70490 0.80565 0.62853 -0.04101 0.36528 -0.33974 0.91152 0.57092 -0.24678 -0.28753 0.36839 -0.81335 0.68557 -0.01455 0.36980 -0.42889 -0.29176 -1.11569 -1.91789 0.71415 2.91973 0.54294 -1.57871 -1.22289 -0.96046 -2.68869 -0.00821 -0.00327 0.01397 -0.02404 -0.07379 -0.09642 0.02647 -0.09056 -0.07096 0.03945 0.01438 0.03289 -0.08906 0.00945 -0.00435 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74385 1.22400 0.97427 1.01168 1.09564 0.91238 1.80001 1.80172 1.78606 0.22717 0.22693 0.22829 0.89256 0.91561 0.71633 0.87129 0.88944 0.55804 1.15913 0.83096 0.83694 0.65601 1.01454 1.00172 1.10913 0.04238 0.03054 0.39066 1.15909 0.83109 0.83773 0.70804 0.99935 1.04133 1.11105 0.07223 0.18378 0.39977 1.17422 0.81393 0.76706 0.27058 0.80440 0.97829 0.86674 -0.10266 -0.08220 0.18744 1.17423 0.81395 0.76630 0.27762 0.95046 0.82927 0.86465 -0.08511 -0.04031 0.18632 1.17429 0.81423 0.78099 0.39963 0.92598 0.86425 0.81225 0.06829 0.07428 0.14464 1.17431 0.81410 0.75335 0.53043 0.93707 0.92427 0.78490 0.07805 0.08863 0.21575 1.17432 0.81412 0.75264 0.53505 0.90238 0.95857 0.78258 0.04198 0.14069 0.21020 1.17426 0.81422 0.73421 0.83034 0.84480 0.94667 0.86644 0.15186 0.22965 0.08349 1.17441 0.81410 0.76142 0.54370 0.91086 0.95661 0.73947 -0.00623 0.09961 0.20443 1.17442 0.81412 0.76231 0.53495 0.96487 0.90121 0.74098 0.13188 -0.04966 0.20714 0.47863 0.13822 0.50250 0.17667 0.51334 0.21358 0.51273 0.21069 0.50804 0.17498 0.50689 0.17338 0.51220 0.21629 0.51225 0.21492 0.9623 -3.8990 1.5988 4.3226 -45.8364 -43.9408 -69.6828 -4.2992 7.1161 3.7112 7.3169 9.2125 -16.5294 -4.2992 7.1161 3.7112 -85.1204 -60.1910 16.1975 -26.4588 -15.2761 13.7722 -11.7374 -7.2961 5.6597 -0.5919 -1566.4582 -484.3249 -165.9352 -117.5967 103.9373 -96.7406 38.9278 42.1735 12.3886 -345.9443 -314.3971 -141.3116 9.7032 24.1107 -12.4130 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.55199999999996 AuxInfo=1/0/N:11,10,8,7,9,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3/rA:19ClNNC3C3C3C3C3CC3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s2;s7;s8s10;s3;s6;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.754755 0.000000 4.646819 2.216448 0.000000 3.499031 1.423798 2.268295 0.000000 4.616048 2.281931 1.415210 1.426276 0.000000 3.663089 1.364705 1.356165 2.267593 2.267342 0.000000 3.829092 2.585193 3.616443 1.408194 2.476800 3.651734 0.000000 5.766032 3.631128 2.579724 2.480008 1.408494 3.650914 2.916065 0.000000 1.872094 1.458434 3.624265 2.565730 3.699117 2.507982 3.218465 4.987448 0.000000 5.121370 3.780206 4.167038 2.392385 2.783099 4.599753 1.409614 2.478644 4.601919 0.000000 5.944443 4.180605 3.771833 2.786995 2.391455 4.600163 2.480225 1.409224 5.318607 1.426970 0.000000 5.533062 3.196592 1.022296 3.259367 2.176505 2.110667 4.562150 2.962688 4.555123 4.948765 4.313576 0.000000 3.933140 2.180883 2.176843 3.317187 3.316528 1.086916 4.668961 4.666995 2.851448 5.676196 5.676095 2.569032 0.000000 3.476835 2.949708 4.465263 2.199227 3.479208 4.220494 1.093043 4.008901 3.063437 2.185628 3.472781 5.457622 5.129440 0.000000 6.680807 4.477804 2.945138 3.481003 2.198149 4.215199 4.009446 1.093412 5.895174 3.473566 2.188035 2.949241 5.121849 5.102220 0.000000 2.433453 2.109237 3.959171 3.439696 4.365692 2.656940 4.251753 5.730513 1.097513 5.611483 6.222422 4.758504 2.571472 4.129579 6.544457 0.000000 2.428169 2.105799 4.278899 2.780254 4.082383 3.320434 3.014883 5.229012 1.097470 4.403412 5.322161 5.252446 3.772143 2.593161 6.214303 1.811336 0.000000 5.715025 4.717250 5.259501 3.390556 3.876544 5.639657 2.163920 3.454191 5.349116 1.093849 2.178304 6.038967 6.704378 2.507283 4.358488 6.395857 4.997807 0.000000 6.967907 5.273175 4.710885 3.880367 3.390358 5.640071 3.455555 2.164364 6.403415 2.178535 1.093787 5.119882 6.704056 4.356693 2.512134 7.314587 6.367452 2.487146 0.000000 1.7276217 0.6880528 0.5311723 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 18782 LenC2= 3535 LenP2D= 12493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.81D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -878.214129135883 -878.025031207595 0.189097928289 -878.312653173841 -0.287621966247 -878.332821568972 -0.020168395130 -878.340574127681 -0.007752558710 -878.343049839620 -0.002475711939 -878.343223829663 -0.000173990042 -878.343249894016 -0.000026064353 -878.343251409717 -0.000001515701 -878.343359928303 -0.000108518586 -878.343359984167 -0.000000055864 -878.343360124298 -0.000000140131 -878.343360271299 -0.000000147001 -878.343360278046 -0.000000006747 -878.343360278650 -0.000000000604 -878.343360278679 -0.000000000029 -878.343360278687 -0.000000000007 -878.343360279 17 8.758362864917e+02 -3.384126562312e+03 9.633699955399e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214987. IVT= 74332 IEndB= 74332 NGot= 4160749568 MDV= 4119764702 LenX= 4119764702 LenY= 4119746305 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.78584047e-01 -1.53399700e+00 6.29031198e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.019218762 0.016343610 -0.032619637 0.024357119 0.011341416 0.016588671 -0.003692006 -0.027714535 -0.005103822 -0.005804205 0.016541499 0.000525955 -0.018489265 -0.003479230 -0.003649401 0.012692085 -0.017235783 0.000334480 -0.005912620 0.006986065 0.000330033 -0.008187885 0.002582163 -0.000762233 -0.002663513 -0.007740208 0.022771545 0.002631850 0.009722156 0.001991618 -0.008689870 -0.006224478 -0.002204868 -0.000254302 -0.004889828 -0.000798065 0.005609243 -0.002365702 0.000221278 0.002645119 0.007028181 0.000613242 -0.006065586 -0.005002526 -0.001572239 0.002147130 -0.001898818 0.002102693 -0.003617520 0.001799854 0.001659266 -0.001850105 0.003685641 0.000146526 -0.004074433 0.000520524 -0.000575041 0.032619637 0.010135465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -878.353785485598 -878.353830191183 -0.000044705585 -878.353830029919 0.000000161263 -878.353852066958 -0.000022037039 -878.353852196364 -0.000000129406 -878.353852244007 -0.000000047643 -878.353852408039 -0.000000164032 -878.353852409643 -0.000000001603 -878.353852409845 -0.000000000202 -878.353852409873 -0.000000000028 -878.353852409875 -0.000000000001 -878.353852410 11 8.750537198935e+02 -3.359034530937e+03 9.514476550844e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214987. IVT= 74332 IEndB= 74332 NGot= 4160749568 MDV= 4119764702 LenX= 4119764702 LenY= 4119746305 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= 9045 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 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 -100.842075 -14.272026 -14.264028 -10.189202 -10.160897 -10.133425 -10.130760 -10.078821 -10.078280 -10.067621 -10.067353 -9.320400 -7.147265 -7.132115 -7.131665 -1.164324 -1.054606 -0.952748 -0.926337 -0.866160 -0.853471 -0.833880 -0.762191 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0.01513 0.05933 0.06353 -0.01160 0.11947 -0.09734 0.03955 -0.11132 0.10285 -0.13478 0.07886 -0.11125 0.39312 0.52620 0.59463 -0.65618 -0.34722 0.52519 0.17635 0.48957 -0.70943 -0.00069 -0.00167 0.00382 0.00393 0.02113 0.00391 -0.00446 0.01087 0.00669 0.00355 -0.00150 0.01249 0.00133 -0.00091 0.00070 0.00000 0.00052 0.00145 0.00188 0.00055 -0.00033 -0.00097 0.00171 -0.00046 0.00235 -0.00038 0.00009 0.00006 0.00013 0.00009 -0.00977 0.00273 -0.00243 -0.00115 -0.00554 0.00959 -0.00363 -0.01106 0.00311 0.00073 0.00437 -0.01522 0.01335 0.01987 -0.00609 -0.03393 0.00692 0.03837 -0.09252 -0.01272 -0.14783 -0.02177 0.08976 -0.02140 0.00166 0.00961 -0.00100 0.00134 0.00257 0.00079 0.00197 -0.00097 -0.02786 0.20201 -0.12471 0.35227 0.00607 0.00892 -0.13876 -0.61409 -0.13864 0.24478 0.65335 0.43629 -0.03353 -0.39226 -0.67041 0.11930 0.11131 -0.25630 0.58664 0.72330 -0.37928 -0.39929 0.37380 -0.78154 0.14688 -0.33244 0.35577 1.25596 0.32665 -1.25424 0.23300 -0.80660 1.33157 0.64125 0.64792 -0.68759 0.32895 -0.04250 0.56990 -0.12674 -2.53300 -0.51511 -0.78689 -1.06790 -2.28715 0.44173 -1.40203 -0.79280 0.43684 -0.07442 0.23702 0.46570 0.94763 0.63208 -0.16146 -0.30516 0.31850 -0.95952 0.51995 -0.07057 0.45066 -0.50768 -0.02081 -1.25212 -1.19940 -1.58187 2.68843 0.86007 -1.58777 -1.38875 -1.41955 2.40343 -0.01459 -0.00298 -0.00517 -0.00795 -0.07402 -0.08616 0.02795 -0.09170 -0.06929 0.04549 0.01266 -0.04167 -0.08652 0.01833 -0.00135 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74387 1.22397 0.97463 1.01177 1.09724 0.91758 1.80106 1.79881 1.78653 0.22749 0.22752 0.22869 0.90121 0.87448 0.71624 0.92079 0.85833 0.61694 1.15921 0.83097 0.83469 0.68976 0.99755 0.98482 1.10453 0.06045 0.03972 0.39425 1.15915 0.83110 0.83560 0.73058 0.98640 1.03062 1.10465 0.08789 0.19648 0.40446 1.17431 0.81399 0.76411 0.32752 0.78292 0.96344 0.85734 -0.10401 -0.08652 0.19452 1.17431 0.81401 0.76398 0.32513 0.93552 0.80900 0.85734 -0.08906 -0.04837 0.19248 1.17436 0.81427 0.78249 0.40271 0.91538 0.85420 0.79917 0.07235 0.07087 0.14988 1.17435 0.81411 0.75402 0.54288 0.92986 0.91808 0.77806 0.07408 0.08469 0.21798 1.17435 0.81414 0.75285 0.54509 0.89224 0.95297 0.77945 0.03974 0.13292 0.21335 1.17439 0.81423 0.73597 0.83094 0.84760 0.91441 0.83527 0.15025 0.19893 0.11209 1.17444 0.81412 0.76170 0.55058 0.90428 0.95242 0.73548 -0.00863 0.10002 0.20625 1.17444 0.81414 0.76250 0.54305 0.95878 0.89593 0.73754 0.13079 -0.04861 0.20948 0.47535 0.14126 0.49862 0.18295 0.50799 0.21496 0.50748 0.21860 0.50541 0.19036 0.50409 0.17651 0.50927 0.22183 0.50932 0.22035 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N N C C C C C C C C H H H H H H H H 0.072858 -0.095961 -0.366913 0.312384 0.265654 -0.035685 -0.288116 -0.297116 -0.614074 -0.190658 -0.178029 0.383393 0.318434 0.277050 0.273919 0.304229 0.319400 0.268902 0.270328 1.00000 3.32133599e-01 -1.65265787e+00 6.60591293e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8442 -4.2006 1.6791 4.6019 -44.6311 -43.4572 -70.1861 -5.2863 7.7530 3.4321 8.1271 9.3009 -17.4280 -5.2863 7.7530 3.4321 -81.1338 -70.9134 15.7336 -26.3711 -20.2444 13.8411 -11.0752 -9.0906 5.0063 -0.7013 -1537.3786 -542.0865 -173.3710 -148.8900 107.1224 -124.7440 49.4568 35.9529 26.8968 -355.0157 -317.6605 -153.1391 13.0456 21.3844 -18.1830 0 -878.3538524 6.709E-9 9.44E-5 6.0422682,6.9150238,-12.9572921,-3.9302283,5.7641588,2.551712 C01 [X(C8H8Cl1N2)] -0.3795435 -1.9628047 0.8278493 @ -0.000082592 -0.000086939 0.000118228 0.000023528 -0.000182325 -0.000103108 0.000056146 -0.000107860 0.000113542 -0.000177163 0.000104908 0.000081602 -0.000107055 0.000114609 -0.000095302 -0.000081065 -0.000062824 0.000004965 -0.000122619 -0.000054086 -0.000022553 0.000063593 0.000105939 -0.000003196 0.000378398 0.000275203 0.000043321 0.000111373 0.000053406 0.000017544 -0.000023659 -0.000124058 -0.000023253 0.000050611 -0.000042528 -0.000013350 0.000049546 0.000011967 -0.000033136 0.000019698 0.000033667 -0.000017169 -0.000029950 -0.000019071 0.000005544 -0.000020585 -0.000053395 -0.000055124 -0.000091138 0.000030928 -0.000012236 -0.000007406 0.000005430 -0.000015366 -0.000009662 -0.000002972 0.000009049 159.55199999999996 AuxInfo=1/0/N:11,10,8,7,9,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3/rA:19ClNNC3C3C3C3C3CC3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s2;s7;s8s10;s3;s6;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000053354 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H8ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.55199999999996 1 1 AuxInfo=1/0/N:11,10,8,7,9,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3/rA:19ClNNC3C3C3C3C3CC3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s2;s7;s8s10;s3;s6;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4294.inp" -scrdir="/scratch/" chk=000053354-Freq.chk nprocshared=8 mem=31GB #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 000053354 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 3 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000301 0.000093 0.020399 0.005238 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.615332e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 654.1793112714 134 308 134 43 43 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.55199999999996 AuxInfo=1/0/N:11,10,8,7,9,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3/rA:19ClNNC3C3C3C3C3CC3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s2;s7;s8s10;s3;s6;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.754755 0.000000 4.646819 2.216447 0.000000 3.499030 1.423797 2.268295 0.000000 4.616048 2.281931 1.415210 1.426276 0.000000 3.663089 1.364704 1.356166 2.267593 2.267342 0.000000 3.829092 2.585193 3.616443 1.408194 2.476799 3.651733 0.000000 5.766033 3.631128 2.579724 2.480008 1.408494 3.650915 2.916066 0.000000 1.872094 1.458435 3.624265 2.565730 3.699117 2.507982 3.218466 4.987449 0.000000 5.121370 3.780207 4.167039 2.392386 2.783099 4.599754 1.409614 2.478645 4.601920 0.000000 5.944443 4.180605 3.771833 2.786995 2.391455 4.600163 2.480224 1.409224 5.318607 1.426970 0.000000 5.533062 3.196591 1.022296 3.259367 2.176505 2.110667 4.562150 2.962687 4.555122 4.948766 4.313576 0.000000 3.933140 2.180883 2.176843 3.317187 3.316528 1.086916 4.668961 4.666995 2.851448 5.676196 5.676095 2.569032 0.000000 3.476834 2.949708 4.465262 2.199227 3.479207 4.220494 1.093043 4.008901 3.063437 2.185629 3.472781 5.457621 5.129439 0.000000 6.680807 4.477804 2.945138 3.481003 2.198149 4.215199 4.009446 1.093411 5.895174 3.473566 2.188035 2.949241 5.121849 5.102220 0.000000 2.433453 2.109237 3.959171 3.439696 4.365692 2.656939 4.251753 5.730513 1.097513 5.611483 6.222422 4.758504 2.571472 4.129579 6.544457 0.000000 2.428168 2.105800 4.278898 2.780255 4.082383 3.320434 3.014884 5.229013 1.097470 4.403412 5.322162 5.252445 3.772143 2.593161 6.214304 1.811336 0.000000 5.715024 4.717249 5.259500 3.390555 3.876543 5.639657 2.163919 3.454191 5.349116 1.093848 2.178304 6.038966 6.704377 2.507283 4.358488 6.395857 4.997807 0.000000 6.967907 5.273174 4.710885 3.880367 3.390358 5.640071 3.455555 2.164364 6.403415 2.178535 1.093786 5.119882 6.704055 4.356693 2.512134 7.314586 6.367452 2.487145 0.000000 C8H8ClN2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.55199999999996 AuxInfo=1/0/N:11,10,8,7,9,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3/rA:19ClNNC3C3C3C3C3CC3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s2;s7;s8s10;s3;s6;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 1.7276217 0.6880527 0.5311723 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= 3741 NPrTT= 18782 LenC2= 3535 LenP2D= 12493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.81D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -878.225962401505 -877.959866769390 0.266095632116 -878.323308382659 -0.363441613270 -878.339432817447 -0.016124434787 -878.350111225945 -0.010678408498 -878.353570239087 -0.003459013143 -878.353850270045 -0.000280030958 -878.353889537372 -0.000039267328 -878.353891821739 -0.000002284366 -878.353850393601 0.000041428138 -878.353849854160 0.000000539440 -878.353850632703 -0.000000778542 -878.353850696550 -0.000000063847 -878.353850703046 -0.000000006497 -878.353850703715 -0.000000000669 -878.353850703785 -0.000000000070 -878.353850703777 0.000000000009 -878.353850704 17 8.750536682233e+02 -3.359034408377e+03 9.514475781789e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215207. IVT= 74552 IEndB= 74552 NGot= 4160749568 MDV= 4119764482 LenX= 4119764482 LenY= 4119746085 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 4160749240 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146440. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.52D-15 1.67D-09 XBig12= 2.84D+02 8.80D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.52D-15 1.67D-09 XBig12= 5.52D+01 1.17D+00. 57 vectors produced by pass 2 Test12= 6.52D-15 1.67D-09 XBig12= 3.77D-01 6.43D-02. 57 vectors produced by pass 3 Test12= 6.52D-15 1.67D-09 XBig12= 1.14D-04 1.31D-03. 43 vectors produced by pass 4 Test12= 6.52D-15 1.67D-09 XBig12= 2.06D-08 1.41D-05. 5 vectors produced by pass 5 Test12= 6.52D-15 1.67D-09 XBig12= 1.74D-12 1.19D-07. 1 vectors produced by pass 6 Test12= 6.52D-15 1.67D-09 XBig12= 3.62D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 277 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.005 -8.668 113.912 -6.909 -2.291 55.829 250.350 -18.649 246.629 -21.301 -8.201 94.493 (Enter /mnt/data/applications/G09/g09/l716.exe) PT428.300S 2017-05-17T20:08:36.000+02:00 -100.84206 -14.27202 -14.26404 -10.18920 -10.16090 -10.13343 -10.13077 -10.07883 -10.07829 -10.06763 -10.06736 -9.32039 -7.14726 -7.13210 -7.13165 -1.16433 -1.05461 -0.95275 -0.92633 -0.86616 -0.85347 -0.83388 -0.76219 -0.75330 -0.73054 -0.68024 -0.64741 -0.63822 -0.62945 -0.61235 -0.57816 -0.56693 -0.55841 -0.54991 -0.54276 -0.48544 -0.48346 -0.47737 -0.47052 -0.40833 -0.40229 -0.39107 -0.38424 -0.25647 -0.20270 -0.19002 -0.16207 -0.12374 -0.08795 -0.08056 -0.06551 -0.06033 -0.05536 -0.03268 -0.01518 -0.00521 0.00324 0.02213 0.02961 0.04803 0.05596 0.05936 0.08010 0.09575 0.11266 0.12450 0.12931 0.13952 0.14954 0.15959 0.17174 0.17517 0.19271 0.20200 0.20861 0.21873 0.23049 0.24534 0.25192 0.25844 0.26472 0.26864 0.28448 0.31468 0.33097 0.34258 0.39068 0.41957 0.44989 0.45269 0.45669 0.46389 0.47908 0.50003 0.54718 0.56737 0.58528 0.59566 0.63302 0.66063 0.68948 0.69843 0.74629 0.76638 0.78297 0.79556 0.82560 0.90094 0.92499 0.93306 0.94914 0.99270 1.00898 1.03552 1.06951 1.11709 1.26102 1.29884 1.30999 5.75102 5.75901 5.76430 8.48089 22.11049 22.25386 22.32003 22.37528 22.40977 22.47147 22.49991 22.60043 31.26251 31.31049 217.35117 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N N C C C C C C C C H H H H H H H H 0.072932 -0.095847 -0.366922 0.312312 0.265572 -0.035753 -0.288048 -0.297100 -0.614297 -0.190622 -0.178047 0.383408 0.318456 0.277068 0.273925 0.304288 0.319425 0.268894 0.270355 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl N N C C C C C C C C 0.072932 -0.095847 0.016486 0.312312 0.265572 0.282703 -0.010979 -0.023175 0.009417 0.078272 0.092308 1.00000 7.79695908e-01 1.91370058e+00 6.41440894e-01 1.32004648e+02 -8.66753027e+00 1.13911593e+02 -6.90915283e+00 -2.29131185e+00 5.58294281e+01 -7.1157 -0.0013 0.0016 0.0019 6.7229 14.8536 50.8046 82.9869 200.1534 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.7130 82.9786 200.1525 219.9753 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