Gaussian 09 GINC-KIMIK2026 CBGUSER 000138224 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 119.5279 0 1 AuxInfo=1/0/N:8,6,7,5,4,3,2,1/E:(2,3)/rA:23ClCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s2;s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8244.inp" -scrdir="/scratch/" chk=000138224.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 000138224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 3 6 7 4 9 10 5 11 12 8 13 14 15 16 17 18 19 20 21 22 23 1.8094 1.5451 1.5318 1.5319 1.5341 1.0983 1.0986 1.5308 1.0948 1.0955 1.5205 1.0962 1.0962 1.096 1.0957 1.0959 1.095 1.0964 1.0957 1.0945 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 6 2 2 2 4 4 9 3 3 3 5 5 11 4 4 4 8 8 13 2 2 2 15 15 16 2 2 2 18 18 19 5 5 5 21 21 22 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 6 7 6 7 7 4 9 10 9 10 10 5 11 12 11 12 12 8 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 107.2362 107.4695 107.4795 112.1186 112.1402 110.1336 115.2789 108.6586 109.1356 108.5822 108.832 105.9493 111.0503 111.243 109.973 108.4545 108.6757 107.3311 111.5055 109.8567 109.8701 109.1808 109.0765 107.2495 111.6668 110.6601 111.3677 107.6251 107.8251 107.5105 112.473 111.1937 110.7042 107.0114 107.8179 107.4098 110.2542 111.0171 110.9964 108.0806 108.0752 108.3109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 6 6 6 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 6 6 6 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 4 9 10 4 9 10 4 9 10 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 5 11 12 5 11 12 5 11 12 8 13 14 8 13 14 8 13 14 21 22 23 21 22 23 21 22 23 -60.1081 177.7899 62.6925 -177.8426 60.0553 -55.042 57.6508 -64.4512 -179.5486 59.6811 179.5489 -60.9248 177.2765 -62.8556 56.6706 -57.1114 62.7565 -177.7173 54.9468 -65.0511 175.6336 -62.6672 177.3349 58.0197 171.733 51.7351 -67.5801 177.3931 56.494 -62.2793 -60.4639 178.637 59.8637 54.4309 -66.4682 174.7585 178.4854 -60.3329 57.4262 -58.9863 62.1954 179.9545 57.392 178.5737 -63.6672 179.9603 -60.2935 60.2342 58.3857 178.1319 -61.3404 -58.5187 61.2274 -178.2448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 138 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 23 23 23 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= 3403 NPrTT= 16143 LenC2= 3277 LenP2D= 11177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.67D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00312 0.00343 0.00354 0.00358 0.00492 0.02774 0.03312 0.03548 0.03566 0.04690 0.04808 0.04871 0.05475 0.05488 0.05547 0.05595 0.05687 0.05698 0.07151 0.07940 0.08152 0.08385 0.08742 0.11818 0.12244 0.12581 0.14118 0.14752 0.16000 0.16000 0.16000 0.16005 0.16013 0.16055 0.16125 0.16745 0.18941 0.19085 0.21912 0.22271 0.23543 0.27669 0.29146 0.29227 0.29697 0.31244 0.32163 0.33842 0.33901 0.33939 0.34108 0.34113 0.34153 0.34161 0.34175 0.34211 0.34241 0.34275 0.34282 0.34456 0.34546 0.36300 RFO step: Lambda=-1.10214940D-07. 1 2 3 0.00220214 0.00000291 0.00000000 0.00000157 0.00000080 0.00000080 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 3.69994 2.91753 2.90302 2.90087 2.91617 2.10237 2.09286 2.92203 2.09295 2.09459 2.91699 2.09570 2.09707 2.08403 2.09378 2.08456 2.08131 2.08428 2.09416 2.08897 2.09092 2.09038 1.86083 1.83399 1.84417 1.95128 1.99638 1.96287 2.03788 1.85905 1.88759 1.90497 1.90892 1.85687 1.95651 1.90320 1.92401 1.91226 1.90030 1.86533 1.96787 1.90443 1.90985 1.91154 1.91162 1.85510 1.93853 1.90972 1.93871 1.89114 1.89276 1.89176 1.94866 1.93247 1.90831 1.89030 1.89132 1.89145 1.94601 1.93788 1.93594 1.88129 1.88194 1.87803 -1.14280 3.00782 1.01792 -3.13802 1.01261 -0.97730 0.88875 -1.24381 3.04947 1.02106 3.10811 -1.08716 3.03277 -1.16337 0.92455 -0.97656 1.11049 -3.08478 1.00505 -1.10265 3.09776 -1.03610 3.13939 1.05661 2.99646 0.88877 -1.19401 3.06079 0.94018 -1.10252 -1.11395 3.04863 1.00593 0.91102 -1.20959 3.03090 3.12536 -1.02976 0.99331 -1.04243 1.08564 3.10871 0.99191 3.11998 -1.14013 3.13528 -1.04973 1.03760 1.01123 3.10940 -1.08645 -1.01686 1.08132 -3.11454 -0.00002 -0.00003 -0.00006 -0.00002 0.00005 0.00005 0.00000 0.00004 0.00002 0.00001 0.00008 0.00002 0.00001 0.00003 0.00005 0.00003 0.00001 0.00004 0.00005 0.00004 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00026 -0.00009 0.00012 0.00007 0.00000 -0.00001 0.00002 0.00005 0.00002 0.00001 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00023 0.00012 -0.00009 -0.00023 0.00003 -0.00016 0.00004 -0.00001 0.00006 0.00006 0.00003 0.00001 0.00005 -0.00005 -0.00002 0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00004 0.00006 0.00007 -0.00002 -0.00003 -0.00004 0.00003 -0.00002 0.00005 -0.00001 -0.00004 -0.00001 0.00003 0.00002 0.00001 -0.00003 -0.00003 -0.00001 0.00099 0.00099 0.00094 0.00077 0.00077 0.00072 0.00100 0.00100 0.00095 0.00010 0.00009 0.00012 0.00018 0.00016 0.00020 -0.00018 -0.00019 -0.00016 -0.00008 -0.00007 -0.00007 -0.00002 -0.00001 -0.00001 0.00028 0.00028 0.00028 0.00029 0.00027 0.00029 0.00027 0.00025 0.00027 0.00038 0.00036 0.00037 -0.00009 -0.00006 -0.00009 -0.00003 0.00001 -0.00002 -0.00005 -0.00001 -0.00004 0.00004 0.00004 0.00004 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00000 0.00008 -0.00042 -0.00015 0.00021 0.00012 0.00001 0.00013 -0.00003 0.00000 0.00017 0.00003 0.00003 0.00011 0.00015 0.00006 0.00002 0.00013 0.00012 0.00012 0.00006 0.00006 0.00008 -0.00013 0.00008 0.00002 0.00022 -0.00027 0.00036 0.00039 -0.00022 -0.00018 -0.00033 -0.00003 -0.00011 0.00019 -0.00007 -0.00018 -0.00002 0.00020 -0.00010 -0.00004 0.00003 -0.00003 -0.00001 0.00016 0.00014 0.00012 0.00008 -0.00006 -0.00006 -0.00023 0.00015 0.00010 0.00009 -0.00021 -0.00002 -0.00013 -0.00001 -0.00002 0.00005 -0.00002 -0.00005 0.00005 0.00271 0.00239 0.00235 0.00281 0.00250 0.00245 0.00299 0.00267 0.00262 -0.00013 -0.00004 -0.00019 -0.00010 -0.00001 -0.00017 -0.00002 0.00007 -0.00009 -0.00070 -0.00060 -0.00056 -0.00097 -0.00087 -0.00083 -0.00094 -0.00084 -0.00080 -0.00120 -0.00103 -0.00135 -0.00056 -0.00040 -0.00072 -0.00089 -0.00073 -0.00104 -0.00016 -0.00030 -0.00011 -0.00011 -0.00024 -0.00006 0.00002 -0.00012 0.00007 0.00028 0.00024 0.00033 0.00042 0.00038 0.00047 0.00025 0.00021 0.00030 -0.00026 -0.00001 -0.00030 -0.00008 0.00022 0.00011 0.00003 0.00018 -0.00001 0.00001 0.00023 0.00003 0.00003 0.00010 0.00014 0.00009 0.00005 0.00014 0.00011 0.00013 0.00006 0.00006 0.00007 0.00010 0.00020 -0.00007 0.00000 -0.00024 0.00020 0.00043 -0.00023 -0.00012 -0.00027 0.00000 -0.00009 0.00025 -0.00012 -0.00020 -0.00001 0.00019 -0.00006 -0.00004 0.00001 -0.00003 -0.00002 0.00014 0.00010 0.00018 0.00015 -0.00008 -0.00010 -0.00026 0.00018 0.00008 0.00014 -0.00022 -0.00005 -0.00014 0.00002 0.00001 0.00006 -0.00004 -0.00008 0.00004 0.00370 0.00339 0.00329 0.00358 0.00327 0.00317 0.00399 0.00368 0.00358 -0.00003 0.00005 -0.00007 0.00007 0.00015 0.00003 -0.00020 -0.00012 -0.00024 -0.00077 -0.00067 -0.00063 -0.00098 -0.00088 -0.00084 -0.00066 -0.00056 -0.00052 -0.00090 -0.00077 -0.00106 -0.00029 -0.00015 -0.00045 -0.00051 -0.00037 -0.00067 -0.00025 -0.00035 -0.00019 -0.00014 -0.00024 -0.00008 -0.00003 -0.00013 0.00003 0.00032 0.00028 0.00037 0.00043 0.00039 0.00048 0.00028 0.00024 0.00033 3.69968 2.91752 2.90272 2.90080 2.91638 2.10248 2.09289 2.92222 2.09294 2.09460 2.91722 2.09574 2.09709 2.08413 2.09392 2.08465 2.08136 2.08442 2.09427 2.08910 2.09098 2.09044 1.86090 1.83409 1.84437 1.95121 1.99638 1.96263 2.03807 1.85948 1.88736 1.90486 1.90865 1.85686 1.95642 1.90344 1.92388 1.91207 1.90029 1.86551 1.96781 1.90440 1.90987 1.91152 1.91161 1.85524 1.93863 1.90990 1.93885 1.89106 1.89266 1.89149 1.94884 1.93254 1.90844 1.89008 1.89127 1.89131 1.94603 1.93789 1.93600 1.88125 1.88186 1.87807 -1.13910 3.01121 1.02121 -3.13443 1.01588 -0.97413 0.89274 -1.24013 3.05305 1.02103 3.10815 -1.08723 3.03285 -1.16321 0.92459 -0.97676 1.11036 -3.08502 1.00428 -1.10332 3.09713 -1.03709 3.13851 1.05577 2.99580 0.88821 -1.19453 3.05988 0.93941 -1.10358 -1.11424 3.04847 1.00548 0.91051 -1.20996 3.03024 3.12511 -1.03011 0.99312 -1.04257 1.08540 3.10863 0.99189 3.11986 -1.14010 3.13560 -1.04946 1.03797 1.01165 3.10978 -1.08598 -1.01658 1.08155 -3.11421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000019 0.007786 0.002202 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.907676e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 3 6 7 4 9 10 5 11 12 8 13 14 15 16 17 18 19 20 21 22 23 1.9579 1.5439 1.5362 1.5351 1.5432 1.1125 1.1075 1.5463 1.1075 1.1084 1.5436 1.109 1.1097 1.1028 1.108 1.1031 1.1014 1.103 1.1082 1.1054 1.1065 1.1062 -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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 1 3 3 6 2 2 2 4 4 9 3 3 3 5 5 11 4 4 4 8 8 13 2 2 2 15 15 16 2 2 2 18 18 19 5 5 5 21 21 22 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 6 7 6 7 7 4 9 10 9 10 10 5 11 12 11 12 12 8 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 106.6177 105.08 105.6631 111.8003 114.3844 112.4643 116.7618 106.5158 108.151 109.147 109.3732 106.3906 112.0999 109.0452 110.2376 109.5646 108.879 106.8754 112.7505 109.116 109.4266 109.5233 109.528 106.2891 111.0697 109.4186 111.0798 108.3545 108.4472 108.3897 111.65 110.7223 109.3379 108.306 108.3647 108.3722 111.4983 111.0324 110.921 107.7902 107.8275 107.6033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 1 1 1 6 6 6 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 6 6 6 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 4 9 10 4 9 10 4 9 10 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 5 11 12 5 11 12 5 11 12 8 13 14 8 13 14 8 13 14 21 22 23 21 22 23 21 22 -65.4776 172.3357 58.3224 -179.7951 58.0181 -55.9951 50.9218 -71.2649 174.7219 58.5023 178.0813 -62.2898 173.7651 -66.6559 52.973 -55.9528 63.6263 -176.7448 57.585 -63.177 177.4888 -59.3644 179.8736 60.5394 171.6847 50.9227 -68.4115 175.3701 53.8683 -63.1695 -63.8247 174.6734 57.6357 52.1977 -69.3042 173.6581 179.0698 -59.0007 56.9126 -59.7269 62.2026 178.1159 56.8324 178.7619 -65.3248 179.6383 -60.1453 59.4502 57.9389 178.1553 -62.2492 -58.2616 61.9548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 119.5279 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0.000000 2.964598 2.189924 2.760239 4.232695 5.156952 1.103102 3.512178 6.600104 3.020303 2.488303 4.469326 4.824328 4.995907 5.280001 1.789674 1.793215 0.000000 2.938360 2.194773 2.865052 2.803389 4.301209 3.511719 1.101382 4.981696 3.324089 3.835672 2.844210 2.319383 4.958635 4.680519 3.771352 3.859876 4.355906 0.000000 2.980769 2.184297 3.537006 4.140800 5.644053 2.746834 1.102955 6.571578 3.861023 4.333839 4.205166 3.886070 6.129246 5.905609 2.526652 3.101727 3.763203 1.786800 0.000000 3.807136 2.170520 2.841331 3.407328 4.703871 2.865609 1.108183 5.679559 2.704827 3.851715 3.925080 2.943204 5.362976 4.681823 3.225474 2.693655 3.869163 1.791704 1.793062 0.000000 6.562751 6.125634 4.760746 3.536968 2.203490 7.308737 6.552145 1.105436 4.953137 4.870515 3.829125 3.804513 2.527521 2.529984 8.246317 7.474748 7.332123 6.052525 7.605940 6.628239 0.000000 5.970499 5.390029 4.268550 2.842305 2.198396 6.732911 5.423445 1.106469 4.448803 4.769537 3.190542 2.600007 3.107919 2.547256 7.567669 6.863403 7.019315 4.769791 6.452357 5.445602 1.787085 0.000000 5.374569 5.353941 4.272704 2.835033 2.196769 6.711667 5.704396 1.106184 4.820124 4.459026 2.628515 3.137388 2.546934 3.107418 7.502246 7.098597 6.803599 5.039754 6.654111 6.040449 1.787279 1.785561 0.000000 2.5809797 0.7695378 0.7074448 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3403 NPrTT= 16143 LenC2= 3262 LenP2D= 11097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.98D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -735.062946624643 -735.147945349482 -0.084998724839 -735.327212103432 -0.179266753950 -735.326726724079 0.000485379353 -735.329147306352 -0.002420582274 -735.329299231791 -0.000151925439 -735.329303632051 -0.000004400260 -735.329523531394 -0.000219899342 -735.329523644580 -0.000000113186 -735.329523654744 -0.000000010163 -735.329523670543 -0.000000015799 -735.329523670907 -0.000000000364 -735.329523670932 -0.000000000025 -735.329523670922 0.000000000010 -735.329523671 14 7.328978366558e+02 -2.675954701158e+03 7.354838757136e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25699437. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09562417e-01 -7.95502956e-01 -2.99623977e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005617629 0.040142584 0.016329420 0.003233070 -0.033159164 -0.014539768 -0.001889297 0.004654174 -0.000604826 0.000482999 -0.007157687 0.003344453 -0.001416632 0.001830147 -0.002588840 -0.000066082 -0.001564561 0.003809587 -0.001120145 0.002154967 -0.004556768 0.005845739 -0.000792784 0.001113103 -0.001638147 -0.006976588 -0.003614612 -0.001431191 0.000767379 0.006532077 -0.003280844 0.006778920 0.001915078 0.000255169 0.000746839 -0.007922332 -0.001144134 -0.001034915 0.007940294 -0.000439535 -0.008417423 -0.000712994 -0.003755136 0.003499964 -0.001754958 0.001429108 -0.006519399 -0.003550896 0.001104042 0.000547275 0.005663633 0.004158738 0.003049160 -0.000678913 -0.005225535 0.001979207 0.000448619 0.001389308 -0.007175745 -0.001498201 0.007841978 -0.001161167 0.001148297 0.000806254 0.000619333 -0.007345764 0.000477900 0.007189484 0.001124311 0.040142584 0.007790872 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -735.337514916013 -735.337536581739 -0.000021665726 -735.337536505921 0.000000075818 -735.337536673125 -0.000000167204 -735.337536677692 -0.000000004567 -735.337536679009 -0.000000001317 -735.337536679016 -0.000000000007 -735.337536679 7 7.324114712601e+02 -2.656500577272e+03 7.261036047188e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25698219. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 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 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 -100.663166 -9.970810 -9.901492 -9.895095 -9.894724 -9.890339 -9.887997 -9.879711 -9.142076 -6.966924 -6.954710 -6.954645 -0.775068 -0.712637 -0.681101 -0.647389 -0.631372 -0.575016 -0.518050 -0.485771 -0.426980 -0.407904 -0.402459 -0.393856 -0.364890 -0.359124 -0.349665 -0.338430 -0.321892 -0.316257 -0.304738 -0.292984 -0.285154 -0.279057 -0.276684 -0.236974 -0.235448 -0.027811 0.077608 0.089385 0.104400 0.105856 0.112456 0.130697 0.139204 0.147596 0.153167 0.156674 0.163745 0.175761 0.180169 0.184805 0.188467 0.194810 0.198033 0.212852 0.233320 0.235354 0.244051 0.251643 0.257854 0.280046 0.296568 0.311362 0.319589 0.324874 0.336519 0.348295 0.366531 0.384297 0.387075 0.411450 0.428727 0.449382 0.478786 0.498751 0.509890 0.525113 0.543012 0.646379 0.689127 0.724899 0.752387 0.771218 0.852362 0.887162 0.934295 0.944754 0.956234 0.993461 1.016505 1.034598 1.060252 1.072429 1.090472 1.100124 1.105344 1.130801 1.142840 1.163504 1.173175 1.196014 1.238001 1.276473 1.291665 1.455107 5.938485 5.952517 5.966356 8.728752 22.455709 22.552584 22.615997 22.624258 22.634876 22.661193 22.681009 217.604539 137.017061 15.961866 15.957258 15.956008 15.956129 15.958893 15.957862 15.957679 21.398047 20.480613 20.496408 20.496509 1.714646 1.543256 2.476294 1.395462 1.348859 1.418713 1.272879 1.508502 0.976237 1.028603 1.034047 1.039680 1.019943 1.030645 1.033370 1.163995 1.139071 1.222903 1.256707 1.567766 1.314460 1.318513 1.152317 2.316469 2.318061 2.309175 1.020606 1.025527 1.044322 1.092046 1.192736 1.056319 0.752993 1.217259 1.183076 1.173020 0.967922 1.015993 0.951640 1.092738 1.107657 1.102939 1.320075 1.185758 1.329166 1.405881 1.391519 1.632448 1.459074 1.265601 1.283316 1.674609 1.254105 1.226610 1.498104 1.584943 1.956055 1.936541 1.894585 1.630985 2.405766 2.039980 2.465509 2.249477 2.462192 1.924244 1.916261 2.571152 2.351146 2.376737 3.227155 3.027718 3.039146 3.151306 3.161577 3.216987 3.150307 3.088100 2.495594 2.906522 2.630495 2.635568 2.627761 2.690615 2.821555 2.655083 2.856084 2.733959 2.699793 2.574478 2.661172 2.677038 2.787791 2.833752 16.523691 16.520166 16.579819 34.770178 57.417736 57.414588 57.403642 57.398357 57.379316 57.383329 57.372122 561.761307 7.324114712601D+02 PT439.200S 2017-07-12T17:15:48.000+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 Cl C C C C C C C H H H H H H H H H H H H H H H -0.045439 -0.059017 -0.361415 -0.358226 -0.366399 -0.672286 -0.690365 -0.701916 0.199001 0.222091 0.219550 0.201269 0.203365 0.196099 0.235317 0.210399 0.235479 0.246342 0.232327 0.210260 0.217980 0.210529 0.215053 0.00000 -9.89034 -9.88800 -9.87971 -9.14208 -6.96692 -6.95471 -6.95465 -0.77507 -0.71264 -0.68110 -0.64739 -0.63137 -0.57502 -0.51805 -0.48577 -0.42698 -0.40790 -0.40246 -0.39386 -0.36489 -0.35912 -0.34967 -0.33843 -0.32189 -0.31626 -0.30474 -0.29298 -0.28515 -0.27906 -0.27668 -0.23697 -0.23545 -0.02781 0.07761 0.08939 0.10440 0.10586 0.11246 0.13070 0.13920 0.14760 0.15317 0.15667 0.16374 0.17576 0.18017 0.18481 0.18847 0.19481 0.19803 0.21285 0.23332 0.23535 0.24405 0.25164 0.25785 0.28005 0.29657 0.31136 0.31959 0.32487 0.33652 0.34830 0.36653 0.38430 0.38708 0.41145 0.42873 0.44938 0.47879 0.49875 0.50989 0.52511 0.54301 0.64638 0.68913 0.72490 0.75239 0.77122 0.85236 0.88716 0.93429 0.94475 0.95623 0.99346 1.01651 1.03460 1.06025 1.07243 1.09047 1.10012 1.10534 1.13080 1.14284 1.16350 1.17318 1.19601 1.23800 1.27647 1.29167 1.45511 5.93849 5.95252 5.96636 8.72875 22.45571 22.55258 22.61600 22.62426 22.63488 22.66119 22.68101 217.60454 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 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 -100.66317 -9.97081 -9.90149 -9.89510 -9.89472 -9.89034 -9.88800 -9.87971 -9.14208 -6.96692 -6.95471 -6.95465 -0.77507 -0.71264 -0.68110 -0.64739 -0.63137 -0.57502 -0.51805 -0.48577 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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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74382 1.22405 0.97403 1.01226 1.07369 0.94236 1.80198 1.78641 1.79921 0.22806 0.22955 0.22835 0.90571 0.70504 0.86991 0.99258 0.66892 0.93477 1.17469 0.81384 0.73338 0.66248 0.90523 0.67661 0.85988 0.05566 0.07602 0.04540 1.17432 0.81417 0.72494 0.61809 0.85037 0.88825 0.91650 0.00885 0.14702 0.20351 1.17429 0.81423 0.72387 0.61694 0.85186 0.90683 0.90032 0.03506 0.16876 0.15952 1.17431 0.81428 0.72383 0.61228 0.85294 0.89549 0.90113 0.04708 0.15817 0.17420 1.17426 0.81427 0.72641 0.68410 0.89002 0.89681 0.92171 0.17424 0.16467 0.21679 1.17424 0.81431 0.72567 0.68936 0.93755 0.92597 0.84940 0.23712 0.22430 0.10518 1.17426 0.81436 0.72478 0.68572 0.88566 0.90607 0.90824 0.17163 0.21098 0.21551 0.50984 0.29854 0.51125 0.26650 0.51019 0.27359 0.51507 0.29061 0.51396 0.28706 0.51419 0.29574 0.50872 0.25354 0.50748 0.28841 0.50907 0.25455 0.51021 0.23924 0.50911 0.25696 0.50721 0.28909 0.51138 0.27265 0.51091 0.28061 0.51066 0.27476 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 Cl C C C C C C C H H H H H H H H H H H H H H H -0.120700 -0.003184 -0.346020 -0.351680 -0.353706 -0.663273 -0.683105 -0.697220 0.191622 0.222246 0.216218 0.194322 0.198979 0.190067 0.237742 0.204107 0.236373 0.250546 0.233936 0.203705 0.215967 0.208478 0.214577 0.00000 1.54456295e-01 -9.57065733e-01 -3.99080003e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3926 -2.4326 -1.0144 2.6647 -59.0003 -61.6075 -58.5605 3.9621 2.0296 -1.2590 0.7225 -1.8848 1.1623 3.9621 2.0296 -1.2590 20.0141 -32.7415 -10.6706 13.1715 -16.2672 -5.9354 8.8028 -10.6885 -5.7720 2.8898 -1710.1687 -386.5023 -290.5487 41.8078 41.2038 51.6213 -12.1867 20.1728 -20.8236 -363.1552 -336.3583 -115.5409 -10.3536 11.1076 15.5942 0 -735.3375367 9.434E-9 3.446E-5 0.5371586,-1.4012781,0.8641195,2.9456897,1.5089876,-0.9360181 C01 [X(C7H15Cl1)] 0.1544563 -0.9570657 -0.39908 @ 0.000019002 -0.000009887 -0.000018444 -0.000043956 0.000081376 0.000065492 -0.000091136 -0.000044567 -0.000045716 -0.000009965 0.000058886 -0.000013156 -0.000014521 -0.000039813 0.000046221 0.000100396 0.000074387 -0.000060528 0.000026443 -0.000052981 0.000072668 0.000010532 0.000028825 -0.000024205 0.000029155 -0.000044082 -0.000007642 -0.000008676 0.000018646 0.000006459 0.000019986 0.000020033 0.000005641 -0.000003679 -0.000021721 -0.000006767 -0.000007065 0.000021817 0.000019234 -0.000001942 -0.000009934 -0.000001604 -0.000027382 0.000008896 0.000002281 -0.000011602 -0.000058225 0.000005727 -0.000005834 -0.000011623 0.000027515 -0.000002908 0.000007103 -0.000019210 -0.000030016 0.000005280 -0.000016741 0.000003807 -0.000045572 -0.000027877 0.000040479 -0.000005636 0.000012682 0.000002692 -0.000006066 -0.000024326 0.000006188 0.000024859 0.000002296 119.5279 AuxInfo=1/0/N:8,6,7,5,4,3,2,1/E:(2,3)/rA:23ClCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s2;s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000138224 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H15Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 119.5279 0 1 AuxInfo=1/0/N:8,6,7,5,4,3,2,1/E:(2,3)/rA:23ClCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s2;s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8708.inp" -scrdir="/scratch/" chk=000138224-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000202 0.000051 0.022513 0.007160 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.595717e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 462.6479576400 118 264 118 37 37 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 23 23 23 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 0 119.5279 AuxInfo=1/0/N:8,6,7,5,4,3,2,1/E:(2,3)/rA:23ClCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s2;s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.957925 0.000000 2.818871 1.543892 0.000000 3.332455 2.628793 1.543169 0.000000 4.642891 3.980307 2.562770 1.546274 0.000000 2.785404 1.536213 2.550520 3.969331 5.107633 0.000000 2.795142 1.535077 2.587856 3.110611 4.585326 2.553152 0.000000 5.611301 5.199440 3.944593 2.572887 1.543604 6.480609 5.537038 0.000000 3.805398 2.144269 1.112528 2.178371 2.833352 2.732894 2.890360 4.252802 0.000000 2.924133 2.162279 1.107493 2.177559 2.742388 2.740744 3.515173 4.202654 1.777534 0.000000 2.826802 2.837811 2.173348 1.107542 2.182792 4.261436 3.332089 2.817506 3.089047 2.564423 0.000000 3.845241 2.925988 2.189357 1.108409 2.174551 4.325994 2.832636 2.784258 2.503370 3.097614 1.779873 0.000000 4.634016 4.225146 2.792719 2.178069 1.108998 5.181838 5.131522 2.181000 3.191905 2.512217 2.523304 3.088625 0.000000 5.305449 4.265352 2.781281 2.182631 1.109720 5.204345 4.813822 2.181598 2.596187 3.022566 3.097488 2.539666 1.775311 0.000000 2.926399 2.189584 3.510986 4.802964 6.062207 1.102820 2.789863 7.361723 3.768300 3.729535 4.941336 5.067557 6.153832 6.228053 0.000000 3.800253 2.172408 2.846027 4.287408 5.296323 1.107981 2.827212 6.703312 2.571101 3.166373 4.816401 4.498668 5.473096 5.161523 1.792589 0.000000 2.964598 2.189924 2.760239 4.232696 5.156952 1.103101 3.512178 6.600104 3.020303 2.488303 4.469326 4.824328 4.995907 5.280001 1.789674 1.793215 0.000000 2.938360 2.194773 2.865052 2.803389 4.301209 3.511718 1.101382 4.981696 3.324088 3.835671 2.844210 2.319382 4.958635 4.680519 3.771351 3.859876 4.355906 0.000000 2.980768 2.184297 3.537006 4.140800 5.644053 2.746834 1.102954 6.571578 3.861023 4.333838 4.205166 3.886069 6.129246 5.905609 2.526651 3.101727 3.763203 1.786800 0.000000 3.807136 2.170521 2.841331 3.407328 4.703871 2.865609 1.108183 5.679559 2.704827 3.851715 3.925080 2.943204 5.362976 4.681823 3.225475 2.693655 3.869164 1.791704 1.793063 0.000000 6.562752 6.125634 4.760746 3.536967 2.203490 7.308736 6.552146 1.105435 4.953137 4.870515 3.829125 3.804513 2.527522 2.529984 8.246317 7.474748 7.332123 6.052525 7.605940 6.628239 0.000000 5.970499 5.390030 4.268550 2.842305 2.198396 6.732911 5.423446 1.106469 4.448803 4.769536 3.190542 2.600008 3.107920 2.547256 7.567669 6.863403 7.019315 4.769791 6.452357 5.445602 1.787085 0.000000 5.374570 5.353941 4.272704 2.835033 2.196770 6.711667 5.704397 1.106184 4.820125 4.459026 2.628514 3.137388 2.546934 3.107418 7.502246 7.098597 6.803600 5.039754 6.654111 6.040450 1.787279 1.785561 0.000000 C7H15Cl 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 0 119.5279 AuxInfo=1/0/N:8,6,7,5,4,3,2,1/E:(2,3)/rA:23ClCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s2;s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.5809798 0.7695378 0.7074448 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= 3403 NPrTT= 16143 LenC2= 3262 LenP2D= 11097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.98D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -735.089901875217 -735.166617826647 -0.076715951431 -735.333283646094 -0.166665819446 -735.331624866023 0.001658780071 -735.337213582332 -0.005588716309 -735.337463968573 -0.000250386241 -735.337470370493 -0.000006401920 -735.337554093030 -0.000083722538 -735.337554249356 -0.000000156325 -735.337554242527 0.000000006829 -735.337554282668 -0.000000040141 -735.337554284755 -0.000000002088 -735.337554284765 -0.000000000010 -735.337554284786 -0.000000000021 -735.337554285 14 7.324114279019e+02 -2.656500443585e+03 7.261035037584e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25698419. IVT= 61984 IEndB= 61984 NGot= 939524096 MDV= 914811382 LenX= 914811382 LenY= 914797017 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= 7021 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25697149. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.16D-15 1.39D-09 XBig12= 1.03D+02 5.26D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.16D-15 1.39D-09 XBig12= 1.03D+01 6.70D-01. 69 vectors produced by pass 2 Test12= 4.16D-15 1.39D-09 XBig12= 3.16D-02 2.87D-02. 69 vectors produced by pass 3 Test12= 4.16D-15 1.39D-09 XBig12= 2.82D-06 2.03D-04. 27 vectors produced by pass 4 Test12= 4.16D-15 1.39D-09 XBig12= 7.13D-11 1.19D-06. 3 vectors produced by pass 5 Test12= 4.16D-15 1.39D-09 XBig12= 2.14D-15 5.67D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 306 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.235 -0.316 87.571 -0.703 -0.631 74.579 121.776 7.070 160.805 -0.380 -4.177 116.416 (Enter /mnt/data/applications/G09/g09/l716.exe) PT560.900S 2017-07-12T17:18:44.000+02:00 -100.66317 -9.97081 -9.90150 -9.89509 -9.89472 -9.89034 -9.88800 -9.87971 -9.14208 -6.96693 -6.95472 -6.95465 -0.77507 -0.71264 -0.68110 -0.64739 -0.63137 -0.57502 -0.51805 -0.48577 -0.42698 -0.40790 -0.40246 -0.39386 -0.36489 -0.35912 -0.34966 -0.33843 -0.32189 -0.31626 -0.30474 -0.29299 -0.28516 -0.27906 -0.27668 -0.23698 -0.23545 -0.02781 0.07761 0.08939 0.10440 0.10586 0.11245 0.13070 0.13921 0.14760 0.15317 0.15668 0.16375 0.17576 0.18017 0.18481 0.18847 0.19481 0.19803 0.21285 0.23332 0.23535 0.24405 0.25164 0.25785 0.28004 0.29657 0.31136 0.31959 0.32488 0.33652 0.34829 0.36654 0.38429 0.38708 0.41144 0.42873 0.44939 0.47879 0.49874 0.50986 0.52511 0.54302 0.64640 0.68913 0.72490 0.75239 0.77125 0.85236 0.88716 0.93430 0.94474 0.95621 0.99345 1.01650 1.03460 1.06025 1.07243 1.09047 1.10013 1.10534 1.13081 1.14284 1.16350 1.17318 1.19601 1.23801 1.27648 1.29166 1.45510 5.93852 5.95253 5.96634 8.72875 22.45571 22.55258 22.61600 22.62426 22.63488 22.66119 22.68100 217.60454 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 Cl C C C C C C C H H H H H H H H H H H H H H H -0.120721 -0.003167 -0.346072 -0.351728 -0.353765 -0.663205 -0.683011 -0.697125 0.191639 0.222271 0.216232 0.194339 0.198993 0.190074 0.237723 0.204081 0.236348 0.250544 0.233913 0.203679 0.215953 0.208454 0.214550 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl C C C C C C C -0.120721 -0.003167 0.067837 0.058843 0.035302 0.014947 0.005126 -0.058167 0.00000 -2.34752984e-01 -1.01926313e+00 7.19407142e-02 9.42349387e+01 -3.15646399e-01 8.75710560e+01 -7.02792184e-01 -6.31284463e-01 7.45791604e+01 -15.5349 -0.0039 -0.0028 -0.0017 7.5539 12.3917 57.6981 66.7811 119.7830 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 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