Gaussian 09 GINC-KIMIK2028 CBGUSER 000081106 EM64L-G09RevD.01 11-Jun-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 179.58139999999997 0 1 AuxInfo=1/0/N:11,13,12,10,8,7,6,9,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:24ClC3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s3;s4;s5;s8;s10s12;s6;s7;s8;s9;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11245.inp" -scrdir="/scratch/" chk=000081106.chk nprocshared=4 mem=7GB #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 000081106 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 12 13 9 3 4 8 5 9 6 10 7 11 7 14 15 12 16 17 18 13 19 20 21 22 13 23 24 1.7749 1.4044 1.4152 1.4044 1.3953 1.5001 1.4045 1.4044 1.3919 1.4942 1.3952 1.088 1.0869 1.3952 1.085 1.0931 1.0938 1.3951 1.088 1.094 1.0964 1.0948 1.3918 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 2 2 12 1 1 1 3 3 17 4 4 13 5 5 5 20 20 21 8 8 13 10 10 12 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 11 11 11 12 12 12 13 13 13 4 8 8 5 9 9 6 10 10 7 11 11 7 14 14 6 15 15 12 16 16 3 17 18 17 18 18 13 19 19 20 21 22 21 22 22 13 23 23 12 24 24 119.2679 121.4604 119.2717 120.6923 121.0583 118.2494 119.2838 119.2793 121.4369 120.0357 121.215 118.7494 120.6772 120.5224 118.8004 120.0431 121.0168 118.94 120.6797 123.1045 116.207 110.4315 108.9207 107.5104 113.5015 112.5952 103.5027 120.6828 120.5349 118.7824 111.5343 111.3084 110.7784 106.2476 110.0248 106.7461 120.0471 119.9899 119.9625 120.0395 119.9537 120.0068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 2 5 5 5 2 2 10 10 2 2 6 6 3 3 11 11 3 3 3 7 7 7 4 4 14 14 2 2 16 16 4 4 19 19 8 8 23 23 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 12 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 5 9 5 9 6 10 6 10 12 16 12 16 7 11 7 11 1 17 18 1 17 18 7 14 7 14 13 19 13 19 6 15 6 15 20 21 22 20 21 22 5 15 5 15 13 23 13 23 12 24 12 24 10 24 10 24 -0.0042 179.9802 179.9876 -0.0279 -0.0201 -179.9931 179.9878 0.0149 -179.9919 -1.1138 -0.0001 178.8781 0.0287 -179.9641 -179.9561 0.051 90.0062 -32.631 -149.8083 -90.009 147.3538 30.1765 0.0205 -179.9709 179.9928 0.0015 -0.0258 -179.9999 -179.9981 0.0278 -0.0285 179.9314 179.9645 -0.0756 55.6098 174.0845 -67.3094 -124.3831 -5.9085 112.6977 0.0038 -179.9569 179.9953 0.0346 -0.0042 179.7497 -178.9568 0.7971 0.0217 -179.9252 179.9962 0.0494 -0.0065 179.9403 -179.7605 0.1864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 5140 LenP2D= 17738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.41D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00712 0.00767 0.01572 0.01648 0.01932 0.01997 0.02004 0.02045 0.02092 0.02094 0.02096 0.02107 0.02161 0.02166 0.02169 0.02175 0.02184 0.04606 0.07042 0.07197 0.07272 0.12555 0.14367 0.15998 0.15999 0.15999 0.16000 0.16000 0.16007 0.16046 0.16118 0.16226 0.17724 0.21985 0.22080 0.22435 0.22807 0.24461 0.24667 0.24973 0.25081 0.29837 0.32416 0.33575 0.34080 0.34264 0.34329 0.34562 0.34746 0.35041 0.35065 0.35201 0.35251 0.35368 0.35636 0.39747 0.41759 0.42052 0.43246 0.43974 0.45180 0.45679 0.45835 0.46623 0.48017 0.53556 RFO step: Lambda=-1.03449276D-06. 1 2 3 0.00212805 0.00000384 0.00000000 0.00000704 0.00000608 0.00000608 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 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 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 3.66399 2.73905 2.73744 2.71379 2.67176 2.82479 2.70549 2.70968 2.70802 2.87273 2.63332 2.07223 2.07105 2.64056 2.06757 2.07414 2.07198 2.63642 2.07229 2.08870 2.08390 2.09266 2.70234 2.07036 2.06972 2.08166 2.14365 2.05779 2.09963 2.09649 2.08702 2.07680 2.09096 2.11539 2.08105 2.12913 2.07299 2.10610 2.07620 2.10082 2.12005 2.06921 2.09392 2.11394 2.09181 2.07698 1.95513 1.80101 1.79429 1.99147 1.97981 1.92411 2.10839 2.07100 2.10378 1.94686 1.93127 1.95523 1.88183 1.87402 1.87104 2.10605 2.09174 2.08534 2.08884 2.10373 2.09056 -0.05118 3.07962 3.07643 -0.07596 0.02519 -3.12597 -3.10310 0.02892 3.13058 -0.04361 -0.02481 3.08418 0.04105 -3.09543 -3.08980 0.05690 1.49589 -0.54234 -2.76548 -1.65642 2.58853 0.36539 0.01045 3.13962 -3.12144 0.00773 -0.01218 3.13501 3.11963 -0.01637 -0.00487 3.13429 3.13178 -0.01225 0.88885 2.98379 -1.21254 -2.24766 -0.15272 1.93414 -0.02116 3.12290 3.13303 -0.00610 0.00359 3.13435 -3.10568 0.02508 -0.00959 -3.14031 3.12630 -0.00442 0.01411 -3.13827 -3.11669 0.01412 0.00001 -0.00001 0.00026 -0.00006 0.00042 0.00007 0.00000 0.00003 -0.00002 0.00013 0.00014 0.00002 0.00003 0.00017 0.00005 0.00007 0.00000 0.00015 0.00001 0.00000 0.00005 0.00002 0.00002 0.00003 0.00004 0.00003 -0.00005 0.00002 -0.00003 -0.00018 0.00021 -0.00003 -0.00003 0.00006 -0.00006 0.00011 -0.00005 0.00002 0.00003 -0.00005 0.00006 0.00005 -0.00011 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00006 0.00002 0.00001 -0.00006 0.00000 0.00005 -0.00005 0.00006 0.00000 -0.00003 -0.00004 0.00002 -0.00001 0.00000 -0.00006 0.00006 0.00001 -0.00007 0.00007 0.00002 0.00002 0.00003 0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00007 0.00001 0.00002 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00005 0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00049 -0.00042 -0.00019 -0.00034 0.00024 -0.00002 -0.00015 -0.00013 -0.00026 -0.00003 0.00034 -0.00005 -0.00007 0.00033 0.00001 0.00025 0.00013 0.00025 -0.00006 -0.00008 0.00010 -0.00012 -0.00023 -0.00004 0.00000 0.00015 -0.00050 0.00036 0.00000 -0.00019 0.00019 -0.00001 -0.00007 0.00008 -0.00001 0.00006 -0.00005 -0.00002 0.00032 -0.00031 -0.00008 0.00051 -0.00043 -0.00025 0.00057 -0.00031 -0.00007 0.00035 0.00052 -0.00013 0.00025 -0.00094 -0.00013 0.00053 -0.00041 0.00027 -0.00002 -0.00006 -0.00051 0.00055 -0.00026 -0.00001 -0.00010 0.00011 0.00010 -0.00024 0.00014 0.00075 0.00146 0.00106 0.00176 -0.00049 -0.00026 -0.00077 -0.00054 0.00001 0.00049 0.00031 0.00079 -0.00053 -0.00058 -0.00123 -0.00128 0.00134 0.00104 0.00211 0.00204 0.00173 0.00281 0.00002 0.00003 -0.00021 -0.00021 0.00039 0.00024 0.00062 0.00048 0.00004 0.00027 0.00009 0.00032 0.00011 -0.00036 -0.00074 0.00006 -0.00041 -0.00079 0.00022 -0.00002 0.00020 -0.00003 0.00010 0.00017 -0.00039 -0.00032 0.00003 -0.00018 0.00018 -0.00003 -0.00028 -0.00007 -0.00035 -0.00014 0.00082 0.00041 0.00070 0.00011 0.00062 0.00005 0.00001 0.00009 -0.00004 0.00027 0.00002 0.00008 0.00011 0.00009 0.00005 -0.00010 -0.00010 0.00010 0.00006 0.00003 0.00009 0.00013 0.00005 0.00010 0.00009 -0.00006 0.00039 -0.00033 -0.00006 -0.00008 0.00014 -0.00009 -0.00001 0.00010 -0.00011 0.00011 -0.00001 0.00010 0.00004 -0.00014 0.00023 0.00012 -0.00036 0.00029 -0.00002 -0.00026 -0.00011 -0.00049 -0.00002 0.00051 0.00003 -0.00002 0.00013 0.00000 -0.00013 0.00021 -0.00007 -0.00026 0.00003 0.00003 0.00006 -0.00002 -0.00030 0.00032 -0.00004 -0.00029 0.00033 0.00014 -0.00016 0.00053 0.00023 0.00007 -0.00004 -0.00030 -0.00041 0.00016 0.00029 0.00054 0.00067 -0.00019 0.00027 0.00011 0.00057 0.00232 0.00269 0.00224 0.00202 0.00239 0.00194 -0.00023 -0.00033 -0.00012 -0.00023 0.00001 0.00005 -0.00010 -0.00006 0.00003 0.00016 -0.00042 -0.00029 -0.00263 -0.00249 -0.00263 -0.00216 -0.00202 -0.00217 0.00018 0.00005 0.00028 0.00016 -0.00029 0.00006 -0.00042 -0.00007 0.00025 0.00027 0.00021 0.00023 -0.00012 -0.00014 -0.00046 -0.00048 0.00032 0.00000 0.00051 -0.00024 0.00085 0.00003 -0.00014 -0.00004 -0.00030 0.00024 0.00036 0.00003 0.00004 0.00041 0.00005 0.00015 0.00003 0.00036 0.00000 -0.00005 0.00019 0.00001 -0.00018 0.00006 0.00008 0.00009 -0.00011 0.00004 -0.00007 -0.00027 0.00034 -0.00010 -0.00008 0.00018 -0.00012 0.00018 -0.00006 0.00008 0.00036 -0.00045 0.00016 0.00063 -0.00079 0.00004 0.00055 -0.00057 -0.00018 -0.00015 0.00049 0.00040 0.00030 -0.00091 0.00000 0.00053 -0.00053 0.00049 -0.00009 -0.00033 -0.00047 0.00058 -0.00020 -0.00003 -0.00039 0.00043 0.00006 -0.00053 0.00048 0.00089 0.00130 0.00158 0.00199 -0.00042 -0.00030 -0.00107 -0.00095 0.00017 0.00078 0.00085 0.00145 -0.00073 -0.00031 -0.00112 -0.00070 0.00366 0.00371 0.00437 0.00406 0.00410 0.00477 -0.00021 -0.00031 -0.00034 -0.00043 0.00040 0.00029 0.00052 0.00042 0.00008 0.00043 -0.00032 0.00003 -0.00251 -0.00285 -0.00337 -0.00210 -0.00243 -0.00296 0.00039 0.00003 0.00049 0.00013 -0.00019 0.00023 -0.00081 -0.00039 0.00028 0.00009 0.00040 0.00020 -0.00039 -0.00021 -0.00081 -0.00062 3.66432 2.73905 2.73795 2.71356 2.67262 2.82482 2.70534 2.70965 2.70773 2.87297 2.63368 2.07226 2.07109 2.64097 2.06763 2.07429 2.07201 2.63677 2.07229 2.08865 2.08409 2.09267 2.70216 2.07042 2.06980 2.08174 2.14354 2.05783 2.09956 2.09622 2.08736 2.07669 2.09088 2.11558 2.08093 2.12931 2.07293 2.10618 2.07657 2.10037 2.12021 2.06984 2.09314 2.11398 2.09236 2.07641 1.95495 1.80087 1.79478 1.99187 1.98011 1.92320 2.10839 2.07153 2.10325 1.94734 1.93119 1.95490 1.88135 1.87460 1.87085 2.10602 2.09134 2.08577 2.08890 2.10320 2.09104 -0.05028 3.08091 3.07801 -0.07398 0.02477 -3.12627 -3.10418 0.02797 3.13076 -0.04283 -0.02396 3.08564 0.04033 -3.09574 -3.09092 0.05620 1.49955 -0.53863 -2.76111 -1.65237 2.59264 0.37015 0.01024 3.13931 -3.12177 0.00730 -0.01178 3.13530 3.12015 -0.01596 -0.00479 3.13472 3.13146 -0.01222 0.88634 2.98094 -1.21591 -2.24975 -0.15515 1.93118 -0.02077 3.12293 3.13352 -0.00597 0.00340 3.13458 -3.10649 0.02469 -0.00931 -3.14023 3.12670 -0.00422 0.01372 -3.13847 -3.11750 0.01349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000422 0.000067 0.009710 0.002128 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.535723e-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 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 12 13 9 3 4 8 5 9 6 10 7 11 7 14 15 12 16 17 18 13 19 20 21 22 13 23 24 1.9389 1.4494 1.4486 1.4361 1.4138 1.4948 1.4317 1.4339 1.433 1.5202 1.3935 1.0966 1.096 1.3973 1.0941 1.0976 1.0964 1.3951 1.0966 1.1053 1.1028 1.1074 1.43 1.0956 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 2 2 12 1 1 1 3 3 17 4 4 13 5 5 5 20 20 21 8 8 13 10 10 12 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 11 11 11 12 12 12 13 13 13 4 8 8 5 9 9 6 10 10 7 11 11 7 14 14 6 15 15 12 16 16 3 17 18 17 18 18 13 19 19 20 21 22 21 22 22 13 23 23 12 24 24 119.2701 122.8224 117.9029 120.2999 120.1198 119.5774 118.9916 119.8029 121.2031 119.2352 121.9904 118.7738 120.6705 118.9577 120.3679 121.4699 118.5571 119.9729 121.1196 119.8522 119.0024 112.0205 103.1905 102.8053 114.1026 113.4346 110.2436 120.802 118.6594 120.5379 111.5466 110.6538 112.0265 107.8207 107.3732 107.2029 120.668 119.8478 119.4813 119.6819 120.5348 119.7803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 2 5 5 5 2 2 10 10 2 2 6 6 3 3 11 11 3 3 3 7 7 7 4 4 14 14 2 2 16 16 4 4 19 19 8 8 23 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 5 9 5 9 6 10 6 10 12 16 12 16 7 11 7 11 1 17 18 1 17 18 7 14 7 14 13 19 13 19 6 15 6 15 20 21 22 20 21 22 5 15 5 15 13 23 13 23 12 24 12 24 10 24 10 -2.9322 176.449 176.2664 -4.3523 1.4432 -179.105 -177.7948 1.657 179.3693 -2.4984 -1.4217 176.7105 2.3522 -177.3551 -177.0324 3.2603 85.7082 -31.0736 -158.4505 -94.9061 148.3121 20.9352 0.5986 179.8869 -178.8453 0.4431 -0.6979 179.6226 178.7415 -0.938 -0.279 179.5816 179.4378 -0.7016 50.9275 170.9585 -69.4734 -128.7812 -8.7501 110.8179 -1.2123 178.929 179.5094 -0.3493 0.2055 179.5849 -177.9424 1.437 -0.5495 -179.9267 179.124 -0.2532 0.8086 -179.8095 -178.5731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.58139999999997 AuxInfo=1/0/N:11,13,12,10,8,7,6,9,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:24ClC3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s3;s4;s5;s8;s10s12;s6;s7;s8;s9;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.507735 0.000000 2.694407 1.404383 0.000000 4.716821 1.415186 2.432767 0.000000 3.465123 2.433004 1.395289 2.808666 0.000000 5.182527 2.433090 2.788785 1.404527 2.414222 0.000000 4.667921 2.808807 2.414177 2.432902 1.391860 1.395237 0.000000 3.685963 1.404411 2.450187 2.432839 3.724165 3.712271 4.213146 0.000000 1.774948 2.529125 1.500130 3.819213 2.485680 4.288439 3.772789 2.912594 0.000000 5.760459 2.432911 3.712041 1.404385 4.212982 2.450008 3.723897 2.788713 4.962035 0.000000 3.630296 3.809161 2.518009 4.302633 1.494192 3.772281 2.484044 4.968156 2.880011 5.707006 0.000000 4.956891 2.432767 3.723939 2.808447 4.865713 4.212906 5.060769 1.395163 4.307632 2.413970 6.217438 0.000000 5.860965 2.808617 4.212926 2.432728 5.060816 3.723840 4.865575 2.414115 5.158517 1.395102 6.526355 1.391755 0.000000 6.222391 3.425581 3.876604 2.169941 3.391584 1.088002 2.143147 4.598603 5.375981 2.702201 4.626676 4.863306 4.091748 0.000000 5.460480 3.895566 3.406058 3.408764 2.162789 2.143742 1.086887 5.299819 4.647506 4.591362 2.697290 6.116859 5.824020 2.445333 0.000000 3.237630 2.194090 2.745293 3.438602 4.134018 4.620755 4.897390 1.084986 2.603329 3.871846 5.151495 2.112026 3.369722 5.574565 5.972419 0.000000 2.367150 2.738513 2.180115 4.122700 3.366247 4.844462 4.546644 2.630262 1.093051 5.062886 3.867734 3.953666 4.997169 5.917990 5.486338 2.027619 0.000000 2.348411 3.400408 2.169697 4.567707 2.654228 4.799733 4.024034 3.909013 1.093774 5.797263 2.505375 5.295344 6.098195 5.861732 4.727280 3.587652 1.717384 0.000000 6.720406 3.425540 4.598548 2.169970 4.863602 2.702372 4.092037 3.876558 5.937460 1.088033 6.332543 3.391252 2.142856 2.497367 4.773237 4.959167 6.101616 6.718354 0.000000 3.004755 4.154120 2.818884 4.819899 2.151594 4.440967 3.241508 5.163058 2.793703 6.199236 1.093967 6.464226 6.903787 5.330201 3.500585 5.194747 3.854850 2.441294 6.890639 0.000000 4.590788 4.582131 3.425464 4.797897 2.150623 3.965325 2.572332 5.846534 3.963113 6.178133 1.096355 7.014458 7.154933 4.619456 2.319024 6.137498 4.951951 3.586163 6.649758 1.752113 0.000000 4.002011 4.194123 2.884259 4.806602 2.142863 4.379857 3.164445 5.234610 2.942516 6.185711 1.094807 6.518078 6.921471 5.245154 3.381269 5.306338 3.749675 2.235125 6.852876 1.793210 1.758489 0.000000 5.448769 3.415365 4.601644 3.894778 5.832156 5.299230 6.120484 2.154475 4.931977 3.398331 7.119104 1.086336 2.151118 5.933764 7.185120 2.417570 4.397863 5.920700 4.284555 7.293157 7.972618 7.363682 0.000000 6.863308 3.894741 5.299041 3.414877 6.120147 4.600894 5.831455 3.398557 6.217596 2.153859 7.594907 2.151414 1.086124 4.786037 6.737568 4.256357 5.996792 7.164479 2.461306 7.977988 8.191372 7.991348 2.477484 0.000000 1.0599565 0.6040069 0.4101994 -9.91044 -9.90417 -9.90282 -9.90261 -9.90163 -9.90150 -9.90099 -9.88955 -9.16724 -6.99274 -6.97902 -6.97887 -0.81970 -0.79142 -0.76085 -0.71447 -0.69973 -0.66415 -0.63502 -0.60460 -0.56819 -0.54546 -0.52923 -0.47430 -0.46094 -0.44066 -0.41500 -0.40848 -0.39718 -0.38524 -0.37975 -0.37401 -0.36804 -0.35111 -0.34677 -0.34593 -0.32179 -0.29904 -0.29580 -0.29008 -0.26158 -0.24984 -0.24512 -0.22556 -0.19181 -0.07630 -0.03462 -0.01999 0.03044 0.05680 0.08956 0.09907 0.10767 0.11995 0.12455 0.13717 0.14082 0.14686 0.15048 0.15357 0.16450 0.16734 0.18547 0.20521 0.22063 0.22360 0.23359 0.23753 0.24602 0.25515 0.27192 0.27537 0.28192 0.29071 0.30810 0.31890 0.33219 0.33636 0.34487 0.36282 0.36714 0.37352 0.37670 0.38504 0.38865 0.39695 0.40151 0.41093 0.41648 0.42054 0.43354 0.44962 0.45831 0.46311 0.47502 0.47675 0.50285 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158 159 160 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 -100.68641 -9.94522 -9.91341 -9.91194 -9.91156 -9.91044 -9.90417 -9.90282 -9.90261 -9.90163 -9.90150 -9.90099 -9.88955 -9.16724 -6.99274 -6.97902 -6.97887 -0.81970 -0.79142 -0.76085 -0.71447 -0.69973 -0.66415 -0.63502 -0.60460 -0.56819 -0.54546 -0.52923 -0.47430 -0.46094 -0.44066 -0.41500 -0.40848 -0.39718 -0.38524 -0.37975 -0.37401 -0.36804 -0.35111 -0.34677 -0.34593 -0.32179 -0.29904 -0.29580 -0.29008 -0.26158 -0.24984 -0.24512 -0.22556 -0.19181 -0.07630 -0.03462 -0.01999 0.03044 0.05680 0.08956 0.09907 0.10767 0.11995 0.12455 0.13717 0.14082 0.14686 0.15048 0.15357 0.16450 0.16734 0.18547 0.20521 0.22063 0.22360 0.23359 0.23753 0.24602 0.25515 0.27192 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74381 1.22406 0.97383 1.01177 1.08042 0.92499 1.80201 1.79898 1.78777 0.22759 0.22788 0.22846 0.91185 0.87262 0.73427 0.94530 0.88845 0.62337 1.17426 0.81369 0.75751 0.41079 0.93758 0.93050 0.78808 -0.07145 -0.15974 0.19008 1.17428 0.81376 0.74982 0.37477 0.92345 0.89471 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0.52062 0.24546 0.2166 1.2426 -1.4854 1.9487 -75.0707 -78.6997 -87.1791 -3.8584 4.0762 5.4837 5.2458 1.6168 -6.8626 -3.8584 4.0762 5.4837 73.4544 70.0222 -17.7399 33.1814 27.5868 -10.4797 11.3791 13.6336 -10.8703 -3.8388 -2037.0958 -1251.9757 -208.6480 -137.5340 56.9285 -141.3249 71.6660 33.1745 30.9460 -559.3097 -412.2678 -258.4140 32.6699 20.3228 -23.8603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.58139999999997 AuxInfo=1/0/N:11,13,12,10,8,7,6,9,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:24ClC3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s3;s4;s5;s8;s10s12;s6;s7;s8;s9;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.628050 0.000000 2.857826 1.449441 0.000000 4.901755 1.448591 2.500489 0.000000 3.693935 2.483472 1.413835 2.872038 0.000000 5.422282 2.481635 2.851373 1.431682 2.465839 0.000000 4.926297 2.845463 2.455917 2.454971 1.433025 1.393494 0.000000 3.730985 1.436076 2.533713 2.471392 3.812744 3.778463 4.279962 0.000000 1.938901 2.551438 1.494814 3.871098 2.513914 4.345238 3.825198 2.980715 0.000000 5.940407 2.493841 3.811748 1.433902 4.305890 2.496575 3.769025 2.833657 5.044279 0.000000 3.895296 3.893244 2.566548 4.391105 1.520182 3.836719 2.541992 5.098119 2.957969 5.824847 0.000000 5.000386 2.467594 3.807245 2.837562 4.950351 4.268937 5.114524 1.397323 4.377183 2.442784 6.340277 0.000000 5.989219 2.868927 4.317908 2.459930 5.157193 3.771211 4.914607 2.456801 5.250906 1.395133 6.655063 1.430017 0.000000 6.475491 3.472492 3.947911 2.184587 3.459778 1.096578 2.165491 4.652800 5.441539 2.718626 4.707299 4.900751 4.108532 0.000000 5.721862 3.941308 3.439897 3.448394 2.180873 2.160763 1.095954 5.375650 4.692125 4.654532 2.714026 6.183674 5.888003 2.495408 0.000000 3.157908 2.196269 2.779789 3.468870 4.182033 4.669842 4.939257 1.094111 2.634930 3.926964 5.243659 2.152227 3.441191 5.619080 6.018945 0.000000 2.436238 2.748608 2.186134 4.157019 3.403913 4.888942 4.593579 2.692503 1.097586 5.124037 3.965353 4.016067 5.075150 5.964773 5.530726 2.089314 0.000000 2.429793 3.463554 2.177226 4.651600 2.669004 4.871125 4.080737 4.032573 1.096445 5.918422 2.542887 5.421181 6.238434 5.944927 4.763411 3.681297 1.799916 0.000000 6.912414 3.479436 4.681348 2.183325 4.930148 2.714317 4.102575 3.930195 6.008411 1.096610 6.417380 3.443862 2.168795 2.474085 4.801940 5.023430 6.155345 6.820552 0.000000 3.238176 4.219583 2.845536 4.914177 2.183300 4.533176 3.330949 5.256757 2.845878 6.322189 1.105295 6.558525 7.024139 5.446592 3.567378 5.232506 3.917780 2.395526 6.993762 0.000000 4.848502 4.648051 3.465899 4.861958 2.170163 4.004867 2.614364 5.954195 4.040227 6.267122 1.102754 7.110997 7.252100 4.679242 2.323987 6.210559 5.050049 3.637087 6.701917 1.784316 0.000000 4.280552 4.330014 2.972383 4.933775 2.190879 4.463773 3.231132 5.436992 3.052885 6.347437 1.107387 6.712999 7.109821 5.336593 3.391701 5.484701 3.897382 2.337842 6.973747 1.782957 1.778964 0.000000 5.449765 3.458184 4.693309 3.933009 5.926988 5.364243 6.185119 2.162560 5.014586 3.430136 7.255348 1.095588 2.188000 5.978139 7.261726 2.473194 4.481066 6.064979 4.344168 7.392156 8.081819 7.581263 0.000000 6.987498 3.964070 5.413120 3.456067 6.227415 4.661257 5.891565 3.442630 6.317422 2.167629 7.733021 2.190965 1.095248 4.814609 6.814248 4.334427 6.080341 7.313974 2.508786 8.108622 8.297516 8.188918 2.513221 0.000000 0.9816321 0.5847103 0.3885388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 5125 LenP2D= 17555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.61D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -923.008382920027 -923.086366696447 -0.077983776420 -923.208804990294 -0.122438293847 -923.205676205871 0.003128784422 -923.212714662161 -0.007038456290 -923.214690286134 -0.001975623973 -923.214703128528 -0.000012842394 -923.214711909359 -0.000008780831 -923.214790245729 -0.000078336370 -923.214790451975 -0.000000206246 -923.214790412356 0.000000039620 -923.214790519871 -0.000000107515 -923.214790524029 -0.000000004158 -923.214790524258 -0.000000000229 -923.214790524310 -0.000000000052 -923.214790524307 0.000000000003 -923.214790524 16 9.204094164536e+02 -3.828960924597e+03 1.155233651244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.52009363e-02 4.88862426e-01 -5.84410461e-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 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.012441417 -0.026831233 0.040052228 -0.002675841 -0.010770358 -0.002379629 -0.023072298 -0.005436118 -0.009596330 0.006251056 0.009455744 0.002192485 -0.014178632 -0.010918039 -0.002151754 -0.014332673 0.016801009 0.001598080 0.022769556 0.020771894 0.005336588 0.021751271 -0.017507547 -0.000483539 0.007772452 0.016379278 -0.039951706 0.022837086 -0.001992580 0.001364702 -0.008457839 0.005790839 0.001694297 -0.011774597 -0.019152408 -0.004142229 0.011652047 0.023294481 0.004531167 0.005034841 0.003807268 0.001059687 -0.004989118 0.003475576 0.000314229 -0.007086907 -0.003093283 -0.000497971 0.007065402 -0.003746828 0.001793337 -0.005366615 0.004607769 0.001861118 0.000224804 0.006154081 0.001045039 -0.004139761 -0.007362889 0.001272883 -0.000818495 0.005037449 0.000477141 -0.005485698 -0.004101155 -0.005389852 0.002996934 -0.005472176 -0.000620887 0.006464441 0.000809228 0.000620916 0.040052228 0.011963578 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -923.232103723446 -923.232132144326 -0.000028420880 -923.232131187252 0.000000957074 -923.232132590085 -0.000001402833 -923.232132593232 -0.000000003147 -923.232132612849 -0.000000019617 -923.232132613179 -0.000000000331 -923.232132613230 -0.000000000051 -923.232132613256 -0.000000000025 -923.232132613 9 9.194511483805e+02 -3.789480500188e+03 1.136090521350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 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 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 -100.674887 -9.954892 -9.927817 -9.924185 -9.923766 -9.921278 -9.914434 -9.911529 -9.911405 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0.736383 0.758615 0.786847 0.809194 0.858513 0.868946 0.916743 0.939843 0.952927 0.977097 0.988857 0.992770 1.016587 1.051725 1.062202 1.084752 1.121441 1.135612 1.155819 1.161446 1.203419 1.205847 1.234576 1.263187 1.307796 1.370500 1.423404 1.464228 5.919088 5.923473 5.940513 8.690427 22.266018 22.470764 22.561430 22.565992 22.597696 22.605785 22.635683 22.676474 22.691447 22.730969 22.765689 22.804939 217.565141 137.017165 15.956856 15.955651 15.953842 15.953739 15.953390 15.953997 15.955508 15.954464 15.954113 15.955923 15.954237 15.955630 21.398694 20.480386 20.497539 20.497696 1.493053 1.713371 1.952995 1.945917 1.596423 1.748426 1.687390 1.690525 1.486251 1.528284 1.412431 1.098695 1.352091 1.303833 1.132224 1.294969 1.131292 1.268356 1.299960 1.293677 1.397592 1.349154 1.228534 1.228779 1.342941 1.540981 1.471836 1.056488 1.334629 2.296558 2.196751 1.191584 1.310756 1.616876 1.451861 1.801823 1.736870 1.603223 1.228625 1.177951 1.179144 1.198832 1.215285 1.176721 1.598398 1.074963 1.174983 1.139666 1.201474 1.245298 1.133004 1.321261 1.334741 1.114911 1.055879 1.213732 1.192001 1.168090 1.548468 1.331081 1.399445 1.520385 1.396059 1.888478 1.405321 1.535162 1.686400 1.623430 2.175482 1.679915 1.623149 2.085710 1.460974 1.435085 2.150484 1.963408 1.801815 1.744589 2.466555 2.205723 1.965367 1.664641 2.096450 1.660504 1.964523 1.617787 2.400410 2.259506 2.490275 1.792177 2.421332 2.427415 2.630522 3.259366 2.590376 2.928383 3.043897 2.536002 2.998280 2.375016 2.502066 2.321078 2.339722 2.940335 2.934446 2.942806 2.978222 2.991508 3.062201 2.895387 2.969523 3.387116 2.833325 2.687037 2.709123 2.739758 2.687698 2.698614 2.842972 2.756067 3.130153 2.789819 2.678625 2.746079 2.874488 2.874538 16.522030 16.519751 16.571951 34.764468 57.412256 57.407971 57.405385 57.399657 57.411999 57.398101 57.392196 57.402189 57.402486 57.397396 57.388101 57.382600 561.730875 9.194511483805D+02 PT808.500S 2017-06-11T15:40:53.000+02:00 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 Cl C C C C C C C C C C C C H H H H H H H H H H H -0.007420 0.228710 0.257616 0.446960 0.384991 -0.468873 -0.481814 -0.377568 -0.906075 -0.444947 -0.847061 -0.276435 -0.246319 0.242109 0.243159 0.241021 0.283949 0.298224 0.243645 0.249137 0.237371 0.232149 0.233544 0.233927 0.00000 -9.92128 -9.91443 -9.91153 -9.91141 -9.91114 -9.91060 -9.90903 -9.89950 -9.15329 -6.97891 -6.96559 -6.96550 -0.80557 -0.76547 -0.74739 -0.70902 -0.69392 -0.66580 -0.63672 -0.60564 -0.56524 -0.54615 -0.52576 -0.47064 -0.46113 -0.44124 -0.41542 -0.40209 -0.38943 -0.38394 -0.38161 -0.37014 -0.35998 -0.35089 -0.34831 -0.34166 -0.32645 -0.30162 -0.29702 -0.28926 -0.25857 -0.24433 -0.24098 -0.22426 -0.19893 -0.08709 -0.04539 -0.04178 0.00754 0.04455 0.08213 0.09623 0.10050 0.11543 0.12045 0.12912 0.13371 0.13844 0.14392 0.15023 0.15519 0.16092 0.17531 0.19810 0.21094 0.21588 0.22863 0.23369 0.24150 0.24547 0.26543 0.26922 0.27369 0.29019 0.30442 0.31311 0.32682 0.33091 0.34484 0.35046 0.35351 0.36208 0.37187 0.37579 0.37929 0.37991 0.39002 0.39389 0.40156 0.41372 0.41893 0.42911 0.44530 0.45678 0.46026 0.46977 0.49596 0.51300 0.52596 0.53000 0.57896 0.58673 0.59393 0.61737 0.63079 0.63857 0.66285 0.67831 0.71708 0.72260 0.73638 0.75861 0.78685 0.80919 0.85851 0.86895 0.91674 0.93984 0.95293 0.97710 0.98886 0.99277 1.01659 1.05172 1.06220 1.08475 1.12144 1.13561 1.15582 1.16145 1.20342 1.20585 1.23458 1.26319 1.30780 1.37050 1.42340 1.46423 5.91909 5.92347 5.94051 8.69043 22.26602 22.47076 22.56143 22.56599 22.59770 22.60579 22.63568 22.67647 22.69145 22.73097 22.76569 22.80494 217.56514 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 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 -100.67489 -9.95489 -9.92782 -9.92418 -9.92377 -9.92128 -9.91443 -9.91153 -9.91141 -9.91114 -9.91060 -9.90903 -9.89950 -9.15329 -6.97891 -6.96559 -6.96550 -0.80557 -0.76547 -0.74739 -0.70902 -0.69392 -0.66580 -0.63672 -0.60564 -0.56524 -0.54615 -0.52576 -0.47064 -0.46113 -0.44124 -0.41542 -0.40209 -0.38943 -0.38394 -0.38161 -0.37014 -0.35998 -0.35089 -0.34831 -0.34166 -0.32645 -0.30162 -0.29702 -0.28926 -0.25857 -0.24433 -0.24098 -0.22426 -0.19893 -0.08709 -0.04539 -0.04178 0.00754 0.04455 0.08213 0.09623 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-0.01145 0.00605 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22403 0.97417 1.01224 1.07870 0.93636 1.80187 1.79641 1.78883 0.22815 0.22865 0.22915 0.90377 0.83307 0.73794 0.98114 0.88598 0.71639 1.17436 0.81376 0.75268 0.48486 0.91420 0.91456 0.77280 -0.08265 -0.16487 0.20189 1.17434 0.81383 0.74870 0.41864 0.90510 0.88820 0.80608 -0.13438 -0.12138 0.21051 1.17435 0.81383 0.75564 0.44110 0.92275 0.91159 0.77627 -0.13409 -0.28026 0.19146 1.17443 0.81392 0.75772 0.41850 0.90115 0.91494 0.74843 -0.09687 -0.16177 0.19529 1.17439 0.81398 0.75467 0.55793 0.93199 0.92559 0.75252 0.17368 0.12828 0.24226 1.17439 0.81403 0.75197 0.54651 0.92878 0.91803 0.76832 0.14301 0.14313 0.24982 1.17436 0.81400 0.75153 0.55747 0.92537 0.92966 0.76288 0.05028 0.15184 0.25425 1.17442 0.81401 0.72193 0.92741 0.96642 0.87147 0.75714 0.28175 0.16244 0.15804 1.17438 0.81400 0.75314 0.55227 0.91302 0.93859 0.76053 0.07936 0.19553 0.24961 1.17418 0.81430 0.72118 0.74244 0.86979 0.94145 0.92495 0.15196 0.27080 0.22959 1.17441 0.81411 0.75493 0.53593 0.92595 0.92526 0.75204 0.04112 0.09321 0.24011 1.17441 0.81415 0.75411 0.53301 0.94022 0.90912 0.75793 0.14950 -0.03029 0.24129 0.51548 0.24588 0.51648 0.24983 0.51742 0.23594 0.51236 0.21272 0.51362 0.19790 0.51591 0.24387 0.50662 0.24096 0.51201 0.25247 0.50752 0.26015 0.51595 0.25532 0.51590 0.25386 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 Cl C C C C C C C C C C C C H H H H H H H H H H H -0.100679 0.218403 0.290363 0.427351 0.334257 -0.455286 -0.437988 -0.371643 -0.835045 -0.430432 -0.840619 -0.257060 -0.243450 0.238639 0.233685 0.246642 0.274928 0.288478 0.240218 0.252422 0.235520 0.232332 0.228726 0.230239 0.00000 1.76935334e-01 7.77348443e-01 -6.48406780e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4497 1.9758 -1.6481 2.6120 -74.0301 -80.4443 -87.9780 -5.3052 4.6927 6.0073 6.7873 0.3731 -7.1605 -5.3052 4.6927 6.0073 70.9641 86.3798 -15.2644 37.9399 33.3386 -10.3763 10.7770 16.5380 -10.7015 -5.5100 -2067.1844 -1391.0652 -208.3772 -159.7985 55.7030 -170.2320 81.2811 24.7418 39.9979 -594.9955 -425.4176 -279.6022 36.3991 19.9191 -29.2732 0 -923.2321326 8.563E-9 9.984E-5 5.0462244,0.2774245,-5.3236489,-3.9442873,3.4888805,4.4662752 C01 [X(C12H11Cl1)] 0.1769353 0.7773484 -0.6484068 @ 0.000016242 -0.000003303 0.000018089 -0.000071066 -0.000285346 -0.000029360 0.000131934 -0.000222542 -0.000022172 0.000109845 0.000258571 0.000044935 -0.000067999 0.000360583 0.000010937 0.000139722 -0.000009830 -0.000018204 -0.000199187 -0.000125470 -0.000053868 -0.000229073 0.000085984 -0.000010263 -0.000000712 -0.000067370 0.000175637 -0.000093144 0.000129715 0.000012556 -0.000079147 -0.000090670 0.000018764 0.000190452 0.000051711 0.000046002 0.000050581 -0.000171196 -0.000032507 -0.000030447 0.000038980 0.000011035 0.000048503 0.000063484 0.000011160 0.000012326 -0.000057303 -0.000042089 0.000015796 -0.000060709 -0.000039363 0.000057315 -0.000012145 -0.000113577 0.000050552 -0.000005286 -0.000001411 -0.000032631 0.000025893 0.000012415 -0.000034202 0.000028844 0.000034535 0.000012606 0.000045023 -0.000042959 -0.000030462 -0.000050299 -0.000015456 0.000032196 0.000072681 0.000025163 179.58139999999997 AuxInfo=1/0/N:11,13,12,10,8,7,6,9,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:24ClC3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s3;s4;s5;s8;s10s12;s6;s7;s8;s9;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000081106 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H11Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 179.58139999999997 0 1 AuxInfo=1/0/N:11,13,12,10,8,7,6,9,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:24ClC3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s3;s4;s5;s8;s10s12;s6;s7;s8;s9;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1349.inp" -scrdir="/scratch/" chk=000081106-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 000081106 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000377 0.000109 0.015894 0.003966 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.350881e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 810.7066962968 160 368 160 50 50 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 24 24 24 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 0 179.58139999999997 AuxInfo=1/0/N:11,13,12,10,8,7,6,9,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:24ClC3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s3;s4;s5;s8;s10s12;s6;s7;s8;s9;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.628051 0.000000 2.857826 1.449441 0.000000 4.901755 1.448591 2.500488 0.000000 3.693935 2.483473 1.413836 2.872038 0.000000 5.422282 2.481636 2.851374 1.431682 2.465839 0.000000 4.926297 2.845463 2.455917 2.454970 1.433025 1.393494 0.000000 3.730985 1.436076 2.533712 2.471392 3.812744 3.778464 4.279962 0.000000 1.938902 2.551437 1.494813 3.871097 2.513914 4.345237 3.825197 2.980714 0.000000 5.940407 2.493841 3.811748 1.433903 4.305891 2.496576 3.769026 2.833657 5.044279 0.000000 3.895295 3.893244 2.566549 4.391105 1.520181 3.836719 2.541992 5.098119 2.957969 5.824848 0.000000 5.000387 2.467594 3.807245 2.837563 4.950351 4.268937 5.114525 1.397324 4.377183 2.442783 6.340278 0.000000 5.989219 2.868927 4.317907 2.459930 5.157193 3.771211 4.914607 2.456801 5.250905 1.395132 6.655062 1.430017 0.000000 6.475490 3.472493 3.947911 2.184587 3.459779 1.096578 2.165491 4.652800 5.441538 2.718627 4.707299 4.900751 4.108533 0.000000 5.721862 3.941308 3.439897 3.448394 2.180873 2.160763 1.095954 5.375650 4.692124 4.654532 2.714026 6.183674 5.888003 2.495408 0.000000 3.157908 2.196268 2.779789 3.468870 4.182033 4.669842 4.939256 1.094111 2.634930 3.926963 5.243659 2.152227 3.441191 5.619080 6.018944 0.000000 2.436239 2.748608 2.186134 4.157019 3.403913 4.888942 4.593578 2.692503 1.097586 5.124037 3.965353 4.016067 5.075150 5.964773 5.530725 2.089313 0.000000 2.429793 3.463554 2.177226 4.651600 2.669004 4.871125 4.080736 4.032573 1.096445 5.918422 2.542887 5.421181 6.238434 5.944927 4.763411 3.681296 1.799916 0.000000 6.912414 3.479435 4.681348 2.183325 4.930148 2.714317 4.102574 3.930196 6.008411 1.096610 6.417380 3.443862 2.168795 2.474085 4.801939 5.023430 6.155344 6.820551 0.000000 3.238176 4.219583 2.845537 4.914177 2.183300 4.533176 3.330949 5.256757 2.845878 6.322189 1.105295 6.558525 7.024139 5.446592 3.567377 5.232506 3.917781 2.395526 6.993762 0.000000 4.848501 4.648052 3.465900 4.861957 2.170162 4.004867 2.614363 5.954194 4.040227 6.267122 1.102754 7.110997 7.252099 4.679241 2.323986 6.210558 5.050048 3.637088 6.701916 1.784316 0.000000 4.280551 4.330013 2.972383 4.933774 2.190878 4.463773 3.231131 5.436992 3.052885 6.347436 1.107386 6.712998 7.109820 5.336592 3.391701 5.484700 3.897381 2.337842 6.973746 1.782957 1.778964 0.000000 5.449765 3.458183 4.693309 3.933010 5.926988 5.364243 6.185119 2.162560 5.014586 3.430136 7.255347 1.095588 2.188000 5.978139 7.261726 2.473194 4.481066 6.064979 4.344168 7.392156 8.081818 7.581263 0.000000 6.987498 3.964070 5.413120 3.456068 6.227415 4.661258 5.891566 3.442630 6.317422 2.167629 7.733021 2.190964 1.095248 4.814610 6.814249 4.334426 6.080341 7.313974 2.508787 8.108622 8.297516 8.188918 2.513221 0.000000 C12H11Cl 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 0 179.58139999999997 AuxInfo=1/0/N:11,13,12,10,8,7,6,9,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:24ClC3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s3;s4;s5;s8;s10s12;s6;s7;s8;s9;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9816321 0.5847102 0.3885388 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= 5460 NPrTT= 27333 LenC2= 5125 LenP2D= 17555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.61D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -923.045991946882 -923.110156820556 -0.064164873674 -923.221222222604 -0.111065402048 -923.218123364419 0.003098858185 -923.229061482864 -0.010938118445 -923.232027411723 -0.002965928859 -923.232066909266 -0.000039497543 -923.232075155642 -0.000008246376 -923.232077053593 -0.000001897951 -923.232150545391 -0.000073491798 -923.232150713314 -0.000000167923 -923.232150704448 0.000000008866 -923.232150763232 -0.000000058783 -923.232150765714 -0.000000002483 -923.232150765875 -0.000000000161 -923.232150765894 -0.000000000019 -923.232150765916 -0.000000000022 -923.232150766 17 9.194509706400e+02 -3.789480132916e+03 1.136090315213e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138102. IVT= 97902 IEndB= 97902 NGot= 4160749568 MDV= 4077698027 LenX= 4077698027 LenY= 4077671986 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749164 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047401. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.33D-15 1.33D-09 XBig12= 4.86D+02 1.25D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.33D-15 1.33D-09 XBig12= 9.50D+01 1.73D+00. 72 vectors produced by pass 2 Test12= 7.33D-15 1.33D-09 XBig12= 5.76D-01 7.97D-02. 72 vectors produced by pass 3 Test12= 7.33D-15 1.33D-09 XBig12= 1.41D-04 1.10D-03. 48 vectors produced by pass 4 Test12= 7.33D-15 1.33D-09 XBig12= 4.14D-08 2.06D-05. 6 vectors produced by pass 5 Test12= 7.33D-15 1.33D-09 XBig12= 3.74D-12 2.37D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.33D-09 XBig12= 1.83D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 344 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.815 12.829 164.287 5.099 -5.901 73.119 371.897 25.707 358.632 15.062 -19.015 125.010 (Enter /mnt/data/applications/G09/g09/l716.exe) PT745.400S 2017-06-11T15:43:05.000+02:00 -100.67490 -9.95489 -9.92783 -9.92419 -9.92377 -9.92128 -9.91443 -9.91153 -9.91141 -9.91114 -9.91061 -9.90903 -9.89950 -9.15330 -6.97891 -6.96560 -6.96551 -0.80558 -0.76547 -0.74740 -0.70902 -0.69393 -0.66580 -0.63672 -0.60564 -0.56524 -0.54615 -0.52576 -0.47064 -0.46113 -0.44125 -0.41542 -0.40209 -0.38943 -0.38394 -0.38161 -0.37014 -0.35998 -0.35089 -0.34831 -0.34166 -0.32645 -0.30162 -0.29702 -0.28927 -0.25857 -0.24433 -0.24098 -0.22427 -0.19893 -0.08709 -0.04539 -0.04178 0.00754 0.04455 0.08213 0.09623 0.10050 0.11543 0.12044 0.12912 0.13371 0.13845 0.14393 0.15023 0.15520 0.16093 0.17532 0.19811 0.21095 0.21590 0.22863 0.23370 0.24149 0.24546 0.26541 0.26924 0.27371 0.29020 0.30442 0.31311 0.32681 0.33089 0.34486 0.35044 0.35350 0.36207 0.37186 0.37578 0.37927 0.37991 0.39002 0.39385 0.40151 0.41373 0.41892 0.42911 0.44528 0.45675 0.46027 0.46975 0.49594 0.51296 0.52594 0.53000 0.57893 0.58676 0.59390 0.61735 0.63078 0.63857 0.66287 0.67830 0.71707 0.72260 0.73638 0.75858 0.78682 0.80918 0.85853 0.86894 0.91675 0.93985 0.95292 0.97712 0.98887 0.99279 1.01655 1.05171 1.06221 1.08476 1.12145 1.13564 1.15587 1.16145 1.20345 1.20589 1.23463 1.26320 1.30779 1.37051 1.42339 1.46422 5.91910 5.92350 5.94048 8.69041 22.26601 22.47076 22.56143 22.56599 22.59769 22.60579 22.63568 22.67647 22.69145 22.73097 22.76569 22.80493 217.56513 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 Cl C C C C C C C C C C C C H H H H H H H H H H H -0.100713 0.218316 0.290333 0.427362 0.334171 -0.455234 -0.437950 -0.371608 -0.834923 -0.430452 -0.840554 -0.257072 -0.243477 0.238647 0.233705 0.246666 0.274916 0.288442 0.240228 0.252397 0.235521 0.232312 0.228719 0.230249 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl C C C C C C C C C C C C -0.100713 0.218316 0.290333 0.427362 0.334171 -0.216587 -0.204245 -0.124943 -0.271565 -0.190224 -0.120324 -0.028354 -0.013228 0.00000 -3.95579931e-01 7.45951091e-01 5.85895622e-01 1.88815272e+02 1.28293646e+01 1.64286823e+02 5.09854227e+00 -5.90094937e+00 7.31193867e+01 -8.5214 -0.0035 -0.0031 -0.0009 8.8820 11.4846 42.9985 75.5129 112.5441 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 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 42.9650 75.5055 112.5362 157.0658 171.1148 230.1847 286.7232 316.5732 352.6857 413.8027 427.9744 465.1089 503.1150 512.1725 517.2369 575.2712 604.7548 677.0829 694.4718 720.3111 754.8737 799.4411 829.8912 844.1702 859.7922 885.1773 955.3960 956.5539 977.4050 992.3338 1011.8847 1037.0961 1044.5477 1078.1467 1137.1724 1159.5557 1177.4203 1199.0738 1237.9753 1242.1377 1251.3469 1281.1779 1362.4171 1398.7213 1409.6439 1414.4666 1431.6531 1459.5652 1472.0792 1476.4900 1496.9645 1520.9881 1578.8356 1602.4408 1633.1405 2974.8245 3054.4583 3086.1070 3088.7559 3120.3086 3122.6779 3135.0337 3145.2962 3152.7745 3161.9835 3167.5490 7.5814 5.1543 3.7648 3.5201 1.1253 4.2322 3.4382 4.1523 2.4575 3.3563 4.8624 3.4958 3.9677 3.2311 5.3560 6.0378 3.6737 5.0011 4.2544 4.6676 1.3035 2.5522 1.3327 2.4761 3.8566 1.8448 1.7991 1.3480 1.3900 1.3499 1.8516 2.0482 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