Gaussian 09 GINC-KIMIK2026 CBGUSER 000032749 EM64L-G09RevD.01 30-Apr-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 142.97019999999998 0 1 AuxInfo=1/0/N:8,6,7,3,4,5,1,2/E:(2,3)(5,6)(7,8)/rA:18ClClCCCCCCHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s6s7;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7343.inp" -scrdir="/scratch/" chk=000032749.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 000032749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 3 3 0 0 0 0 0 0 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 (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 1 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 4 5 4 5 9 10 6 11 7 12 8 13 14 8 15 16 17 18 1.7864 1.7865 1.5303 1.5303 1.0975 1.0985 1.5291 1.096 1.5291 1.0961 1.5276 1.0966 1.0978 1.5276 1.0978 1.0967 1.0959 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 9 1 1 1 3 3 6 2 2 2 3 3 7 4 4 4 8 8 13 5 5 5 8 8 15 6 6 6 7 7 17 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 5 9 10 9 10 10 3 6 11 6 11 11 3 7 12 7 12 12 8 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 110.7933 109.7817 109.7655 109.7817 109.7655 106.8721 109.8791 109.8501 106.4295 111.5984 109.4638 109.4829 109.881 109.8491 106.4313 111.5984 109.4661 109.478 111.2626 110.2095 110.1704 109.2208 108.97 106.8969 111.2626 110.1702 110.204 108.979 109.2169 106.8979 111.6474 109.6335 109.4329 109.6427 109.4329 106.9349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 1 1 1 3 3 3 11 11 11 2 2 2 3 3 3 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 3 3 3 3 3 3 3 3 3 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 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 6 11 1 6 11 1 6 11 2 7 12 2 7 12 2 7 12 8 13 14 8 13 14 8 13 14 8 15 16 8 15 16 8 15 16 7 17 18 7 17 18 7 17 18 6 17 18 6 17 18 6 17 18 177.4531 55.3468 -66.0101 -61.1278 176.7659 55.409 56.0652 -66.0411 172.602 -177.4532 -55.3468 66.0055 61.1277 -176.7659 -55.4137 -56.0653 66.0411 -172.6066 -177.248 61.4413 -56.2805 -55.125 -176.4356 65.8426 66.2208 -55.0898 -172.8116 177.2497 56.2711 -61.4484 55.125 -65.8536 176.4269 -66.2203 172.801 55.0815 54.6657 176.3725 -66.6393 176.5523 -61.741 55.2473 -67.0032 54.7036 171.6918 -54.6657 -176.3672 66.6393 67.0089 -54.6925 -171.6861 -176.5427 61.7559 -55.2376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 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 18 18 18 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= 2926 NPrTT= 13726 LenC2= 2782 LenP2D= 9608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.83D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00524 0.00586 0.00624 0.01992 0.02024 0.03480 0.04070 0.04309 0.04437 0.04774 0.04826 0.05068 0.05530 0.05550 0.06042 0.06209 0.07684 0.07747 0.07829 0.08175 0.08353 0.08465 0.09954 0.10015 0.11969 0.14104 0.14582 0.16780 0.17075 0.18416 0.23597 0.27212 0.27785 0.27941 0.28304 0.28935 0.29534 0.30767 0.33812 0.33890 0.33927 0.33985 0.34032 0.34055 0.34089 0.34127 0.34182 0.35189 RFO step: Lambda=-2.48333026D-07. 1 2 3 0.00130156 0.00000114 0.00000000 0.00000217 0.00000195 0.00000195 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.60913 3.60913 2.90999 2.90999 2.08426 2.08881 2.89891 2.08575 2.89891 2.08575 2.93390 2.08700 2.09155 2.93390 2.09156 2.08700 2.08906 2.09587 1.89987 1.93136 1.90913 1.93136 1.90913 1.88280 1.89121 1.90953 1.80193 1.96506 1.94511 1.94297 1.89121 1.90953 1.80193 1.96506 1.94511 1.94298 1.91248 1.92326 1.90062 1.93346 1.91697 1.87650 1.91248 1.90062 1.92327 1.91696 1.93346 1.87650 1.94691 1.91159 1.91520 1.91159 1.91520 1.86138 3.11022 0.99577 -1.20188 -1.04689 3.12184 0.92419 1.02507 -1.08938 2.99616 -3.11022 -0.99577 1.20188 1.04689 -3.12184 -0.92419 -1.02507 1.08938 -2.99615 -3.09843 1.05298 -1.00129 -0.99447 -3.12624 1.10267 1.20433 -0.92744 -2.98172 3.09843 1.00130 -1.05298 0.99447 -1.10266 3.12625 -1.20433 2.98172 0.92744 0.97501 3.09421 -1.15122 3.10067 -1.06331 0.97444 -1.11213 1.00708 3.04483 -0.97501 -3.09422 1.15122 1.11212 -1.00709 -3.04483 -3.10068 1.06330 -0.97444 -0.00007 -0.00007 -0.00008 -0.00008 0.00005 -0.00003 -0.00013 -0.00002 -0.00013 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00018 -0.00018 -0.00020 -0.00020 0.00007 -0.00005 -0.00041 -0.00007 -0.00041 -0.00006 0.00007 0.00000 -0.00005 0.00007 -0.00005 0.00000 -0.00030 0.00008 0.00078 -0.00042 0.00017 -0.00042 0.00017 -0.00028 -0.00037 -0.00037 -0.00023 0.00048 0.00010 0.00027 -0.00037 -0.00036 -0.00023 0.00049 0.00010 0.00026 0.00036 -0.00004 0.00043 -0.00029 -0.00019 -0.00027 0.00036 0.00044 -0.00005 -0.00019 -0.00029 -0.00027 0.00009 -0.00022 0.00015 -0.00022 0.00015 0.00003 -0.00215 -0.00174 -0.00258 -0.00243 -0.00203 -0.00287 -0.00292 -0.00252 -0.00335 0.00215 0.00174 0.00258 0.00243 0.00203 0.00286 0.00292 0.00252 0.00335 0.00156 0.00171 0.00180 0.00115 0.00130 0.00140 0.00190 0.00205 0.00215 -0.00156 -0.00181 -0.00171 -0.00116 -0.00141 -0.00131 -0.00190 -0.00215 -0.00206 -0.00051 -0.00087 -0.00087 -0.00051 -0.00088 -0.00088 -0.00115 -0.00151 -0.00151 0.00051 0.00088 0.00087 0.00115 0.00152 0.00151 0.00052 0.00088 0.00088 0.00001 0.00001 -0.00011 -0.00011 0.00012 -0.00006 -0.00018 -0.00003 -0.00018 -0.00003 -0.00002 0.00009 0.00000 -0.00002 0.00000 0.00009 0.00022 -0.00016 0.00017 0.00012 -0.00014 0.00012 -0.00014 -0.00014 -0.00006 0.00028 -0.00004 0.00000 -0.00004 -0.00012 -0.00006 0.00028 -0.00004 0.00000 -0.00004 -0.00012 0.00025 0.00006 -0.00004 -0.00009 -0.00018 0.00000 0.00025 -0.00004 0.00006 -0.00018 -0.00009 -0.00001 -0.00018 -0.00005 0.00003 -0.00004 0.00003 0.00023 0.00002 -0.00029 -0.00009 0.00035 0.00005 0.00025 0.00017 -0.00014 0.00006 -0.00002 0.00029 0.00009 -0.00035 -0.00005 -0.00025 -0.00017 0.00014 -0.00006 0.00006 -0.00003 -0.00003 0.00018 0.00009 0.00008 0.00002 -0.00007 -0.00007 -0.00006 0.00003 0.00003 -0.00018 -0.00008 -0.00009 -0.00002 0.00007 0.00007 -0.00021 -0.00041 -0.00014 -0.00002 -0.00023 0.00004 -0.00020 -0.00040 -0.00014 0.00021 0.00041 0.00014 0.00020 0.00040 0.00014 0.00002 0.00023 -0.00004 -0.00017 -0.00017 -0.00031 -0.00031 0.00019 -0.00010 -0.00058 -0.00010 -0.00058 -0.00010 0.00005 0.00009 -0.00006 0.00005 -0.00006 0.00009 -0.00008 -0.00008 0.00094 -0.00030 0.00004 -0.00030 0.00004 -0.00042 -0.00043 -0.00009 -0.00027 0.00048 0.00007 0.00015 -0.00043 -0.00009 -0.00027 0.00049 0.00007 0.00015 0.00061 0.00002 0.00040 -0.00038 -0.00037 -0.00028 0.00061 0.00040 0.00002 -0.00037 -0.00038 -0.00028 -0.00009 -0.00026 0.00018 -0.00026 0.00018 0.00026 -0.00213 -0.00203 -0.00267 -0.00208 -0.00198 -0.00262 -0.00276 -0.00266 -0.00329 0.00213 0.00203 0.00266 0.00208 0.00198 0.00261 0.00275 0.00266 0.00329 0.00162 0.00168 0.00177 0.00133 0.00139 0.00148 0.00192 0.00198 0.00207 -0.00162 -0.00178 -0.00169 -0.00133 -0.00149 -0.00140 -0.00192 -0.00208 -0.00198 -0.00072 -0.00128 -0.00102 -0.00054 -0.00110 -0.00084 -0.00135 -0.00191 -0.00165 0.00072 0.00129 0.00102 0.00135 0.00192 0.00165 0.00054 0.00111 0.00084 3.60896 3.60897 2.90967 2.90967 2.08445 2.08871 2.89833 2.08565 2.89832 2.08565 2.93395 2.08709 2.09150 2.93395 2.09150 2.08709 2.08898 2.09579 1.90081 1.93106 1.90917 1.93106 1.90917 1.88238 1.89077 1.90945 1.80166 1.96554 1.94518 1.94312 1.89077 1.90945 1.80166 1.96554 1.94518 1.94312 1.91309 1.92328 1.90102 1.93309 1.91659 1.87622 1.91309 1.90102 1.92328 1.91659 1.93308 1.87622 1.94682 1.91133 1.91538 1.91133 1.91538 1.86164 3.10809 0.99373 -1.20455 -1.04897 3.11986 0.92158 1.02232 -1.09204 2.99286 -3.10809 -0.99373 1.20455 1.04897 -3.11986 -0.92157 -1.02232 1.09204 -2.99286 -3.09681 1.05467 -0.99952 -0.99314 -3.12485 1.10415 1.20625 -0.92546 -2.97965 3.09681 0.99952 -1.05467 0.99314 -1.10415 3.12485 -1.20625 2.97965 0.92546 0.97429 3.09293 -1.15224 3.10013 -1.06441 0.97360 -1.11347 1.00517 3.04318 -0.97429 -3.09293 1.15224 1.11347 -1.00517 -3.04318 -3.10013 1.06441 -0.97360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000028 0.005457 0.001301 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.895328e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 4 5 4 5 9 10 6 11 7 12 8 13 14 8 15 16 17 18 1.9099 1.9099 1.5399 1.5399 1.1029 1.1054 1.534 1.1037 1.534 1.1037 1.5526 1.1044 1.1068 1.5526 1.1068 1.1044 1.1055 1.1091 -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 = 0.0|-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 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 4 4 4 5 5 9 1 1 1 3 3 6 2 2 2 3 3 7 4 4 4 8 8 13 5 5 5 8 8 15 6 6 6 7 7 17 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 5 9 10 9 10 10 3 6 11 6 11 11 3 7 12 7 12 12 8 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 108.8543 110.6587 109.3851 110.6588 109.3851 107.8767 108.3581 109.4082 103.2431 112.5895 111.4466 111.3241 108.3581 109.4082 103.243 112.5895 111.4467 111.3243 109.577 110.1949 108.8975 110.7793 109.8341 107.5155 109.577 108.8974 110.1951 109.8338 110.7793 107.5156 111.5496 109.5262 109.7329 109.526 109.733 106.6492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 1 1 1 3 3 3 11 11 11 2 2 2 3 3 3 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 6 11 1 6 11 1 6 11 2 7 12 2 7 12 2 7 12 8 13 14 8 13 14 8 13 14 8 15 16 8 15 16 8 15 16 7 17 18 7 17 18 7 17 18 6 17 18 6 17 18 6 17 178.2025 57.0532 -68.8627 -59.9824 178.8682 52.9524 58.7323 -62.417 171.6671 -178.2024 -57.0532 68.8629 59.9825 -178.8682 -52.9521 -58.7322 62.417 -171.6669 -177.527 60.3316 -57.3699 -56.9791 -179.1205 63.1781 69.003 -53.1385 -170.8399 177.527 57.3702 -60.3314 56.9791 -63.1777 179.1207 -69.0031 170.8401 53.1385 55.8638 177.2853 -65.9603 177.6554 -60.9231 55.8312 -63.7201 57.7014 174.4557 -55.8639 -177.2855 65.9602 63.7199 -57.7018 -174.456 -177.6557 60.9227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.97019999999998 AuxInfo=1/0/N:8,6,7,3,4,5,1,2/E:(2,3)(5,6)(7,8)/rA:18ClClCCCCCCHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s6s7;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.425500 0.000000 2.718886 2.718986 0.000000 1.786429 4.106067 1.530307 0.000000 4.105971 1.786510 1.530307 2.519200 0.000000 2.717429 4.593306 2.530321 1.529063 2.950519 0.000000 4.593219 2.717483 2.530321 2.950519 1.529063 2.527600 0.000000 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0.29461 0.39108 -0.14412 -0.00008 -0.09396 0.00011 -0.89962 0.00071 -0.54316 -0.46206 0.00174 -0.48808 -0.52436 -0.00009 -0.50099 0.00000 0.00720 0.00315 0.00000 -0.01307 0.00000 0.02788 0.00001 0.01426 0.00000 0.01160 -0.00034 0.00000 -0.00113 0.00517 0.00000 -0.00001 -0.00002 -0.00006 -0.00012 0.00121 0.00370 -0.00006 -0.00022 -0.00004 -0.00074 0.00027 -0.00034 -0.00006 -0.00005 0.00045 0.00046 -0.01330 -0.00001 -0.00132 -0.01274 0.00000 0.03711 0.00001 -0.03238 0.01611 0.00003 -0.06956 -0.02876 -0.00001 0.00001 0.02178 0.00005 -0.08014 0.00532 -0.21538 0.00033 -0.02180 0.00000 -0.00755 0.00000 -0.10417 -0.00009 0.28197 -0.75575 -0.00147 -0.00003 0.42286 0.18290 0.41622 0.54561 -0.00217 1.29026 1.68253 -0.00141 -0.00082 -0.00010 0.19806 0.88717 1.09480 -0.00140 0.28645 0.00009 0.09902 -0.00002 -0.05845 -0.00153 0.17319 1.36855 0.00005 0.29759 0.00017 1.17154 -0.66468 0.00006 -0.00018 1.04514 1.38354 -0.83724 -0.00008 -0.48668 -0.00014 1.70774 -0.00041 -0.88698 0.00047 -1.10376 -1.12502 0.86477 0.00071 -0.00349 -0.00013 1.91882 -0.00148 0.61346 1.26225 -0.00431 2.24670 0.52300 0.00035 -0.37325 -0.00002 -0.05276 0.00776 -0.00001 0.07847 0.00002 0.04786 0.00003 -0.06733 0.00002 -0.07850 -0.05423 -0.00014 -0.13028 0.01172 0.00001 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74381 1.22406 0.97388 1.01155 1.07939 0.93099 1.78983 1.79806 1.80095 0.22835 0.22774 0.22759 0.75952 0.86353 0.89946 0.67721 0.85814 0.91536 0.74381 1.22406 0.97388 1.01155 1.07939 0.93100 1.78983 1.79806 1.80095 0.22835 0.22774 0.22759 0.75950 0.86353 0.89946 0.67722 0.85817 0.91538 1.17427 0.81419 0.72525 0.58644 0.83771 0.90625 0.93468 -0.01531 0.15295 0.18812 1.17438 0.81402 0.72414 0.73165 0.78934 0.86763 0.93844 0.05643 0.08655 0.27395 1.17438 0.81402 0.72413 0.73168 0.78931 0.86762 0.93839 0.05644 0.08655 0.27393 1.17426 0.81423 0.72476 0.59334 0.90335 0.85794 0.91882 0.13485 0.04316 0.18368 1.17426 0.81423 0.72476 0.59334 0.90333 0.85793 0.91882 0.13484 0.04314 0.18373 1.17424 0.81425 0.72386 0.61108 0.85670 0.90493 0.92127 0.04865 0.15752 0.20683 0.51444 0.24328 0.51112 0.24792 0.51761 0.21147 0.51757 0.21158 0.51682 0.25520 0.51435 0.26320 0.51435 0.26318 0.51680 0.25525 0.51709 0.26455 0.51829 0.27341 -0.0003 -2.4314 -0.9165 2.5984 -74.3718 -63.1625 -60.7229 0.0002 0.0001 -0.7003 -8.2861 2.9232 5.3628 0.0002 0.0001 -0.7003 -0.0069 -46.1870 -7.6424 -0.0031 -28.6044 -3.9477 -0.0013 -14.0352 -1.6816 0.0006 -1515.1896 -607.2656 -119.4652 -0.0035 0.0012 -0.0009 -11.0272 0.0012 -7.3568 -349.2751 -262.4539 -122.6513 3.3943 -0.0007 -0.0023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.97019999999998 AuxInfo=1/0/N:8,6,7,3,4,5,1,2/E:(2,3)(5,6)(7,8)/rA:18ClClCCCCCCHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s6s7;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.591525 0.000000 2.805613 2.805614 0.000000 1.909869 4.201736 1.539899 0.000000 4.201734 1.909871 1.539899 2.505036 0.000000 2.819220 4.722681 2.557220 1.534037 2.963901 0.000000 4.722679 2.819221 2.557218 2.963900 1.534036 2.567404 0.000000 4.228462 4.228465 2.982380 2.521855 2.521856 1.552552 1.552553 0.000000 2.980399 2.980401 1.102944 2.187735 2.187736 3.512220 3.512219 3.980795 0.000000 2.950010 2.950010 1.105350 2.173250 2.173250 2.820614 2.820612 3.380125 1.785151 0.000000 2.414876 4.593411 2.198271 1.103730 2.838710 2.191552 3.437041 2.854671 2.506762 3.098377 0.000000 4.593410 2.414875 2.198271 2.838712 1.103729 3.437044 2.191553 2.854675 2.506762 3.098377 2.730524 0.000000 2.995491 5.782794 3.510946 2.177764 3.962870 1.104391 3.529062 2.201519 4.345794 3.824490 2.493941 4.262411 0.000000 2.948492 4.860272 2.818638 2.162887 3.371379 1.106803 2.842471 2.191234 3.821562 2.630600 3.088897 4.102613 1.783383 0.000000 4.860264 2.948495 2.818633 3.371373 2.162886 2.842465 1.106803 2.191232 3.821558 2.630594 4.102606 3.088897 3.855305 2.669861 0.000000 5.782792 2.995493 3.510946 3.962871 2.177765 3.529061 1.104390 2.201520 4.345795 3.824488 4.262410 2.493947 4.375858 3.855308 1.783383 0.000000 5.002962 5.002961 3.980215 3.481019 3.481018 2.186283 2.186281 1.105485 5.023222 4.195929 3.858572 3.858574 2.541648 2.507823 2.507820 2.541643 0.000000 4.583670 4.583673 3.409258 2.812152 2.812153 2.191632 2.191633 1.109086 4.229792 4.074868 2.698400 2.698405 2.514387 3.104714 3.104713 2.514391 1.776158 0.000000 2.2241767 0.7670060 0.5945452 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 13726 LenC2= 2769 LenP2D= 9483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.03D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1154.09840418574 -1154.13225335209 -0.033849166355 -1154.26025225920 -0.127998907107 -1154.26465232522 -0.004400066018 -1154.26864005379 -0.003987728572 -1154.26866817415 -0.000028120361 -1154.26867102267 -0.000002848520 -1154.26859932050 0.000071702170 -1154.26859974384 -0.000000423338 -1154.26859974465 -0.000000000813 -1154.26859975026 -0.000000005611 -1154.26859975087 -0.000000000606 -1154.26859975091 -0.000000000042 -1154.26859975092 -0.000000000006 -1154.26859975 14 1.150943092540e+03 -3.791931764410e+03 9.558778205189e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24050228. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01319029e-04 -9.56576256e-01 -3.60562390e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.033442146 0.021488759 0.010920453 0.033406658 0.021468342 0.010905159 0.000007901 0.004909072 -0.000057514 0.027501708 -0.019644314 -0.007264873 -0.027481414 -0.019638830 -0.007319336 -0.004084297 -0.004056753 0.000630726 0.004129694 -0.004084239 0.000617353 -0.000009733 -0.000315563 -0.003813229 -0.000000527 0.004843929 -0.001885820 0.000000312 -0.000489349 0.005336018 -0.000939738 -0.000465682 -0.005907137 0.000938266 -0.000450889 -0.005839933 -0.006350313 -0.001107836 -0.001344403 -0.001270418 0.003421959 0.006058137 0.001262297 0.003414055 0.006048193 0.006320558 -0.001090432 -0.001324134 0.000009667 -0.005705792 0.002077858 0.000001527 -0.002496437 -0.007837519 0.033442146 0.010808668 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1154.27911408480 -1154.27916245388 -0.000048369081 -1154.27916250796 -0.000000054080 -1154.27906380075 0.000098707207 -1154.27906410092 -0.000000300171 -1154.27906407933 0.000000021597 -1154.27906427803 -0.000000198704 -1154.27906428084 -0.000000002815 -1154.27906428102 -0.000000000179 -1154.27906428105 -0.000000000022 -1154.27906428 10 1.150381695551e+03 -3.766526859673e+03 9.435654377351e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24049450. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 -100.683376 -100.683376 -9.972022 -9.972013 -9.919618 -9.919009 -9.916092 -9.916082 -9.162186 -9.162165 -6.987579 -6.987578 -6.974493 -6.974492 -6.974378 -6.974378 -0.805133 -0.766096 -0.729005 -0.681560 -0.665798 -0.569390 -0.553118 -0.523942 -0.450422 -0.426593 -0.417552 -0.402098 -0.377803 -0.360582 -0.360491 -0.335114 -0.332004 -0.305211 -0.300916 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74383 1.22404 0.97412 1.01192 1.08032 0.93214 1.78938 1.79732 1.80077 0.22891 0.22822 0.22800 0.74714 0.84891 0.89243 0.72095 0.88020 0.94044 0.74383 1.22404 0.97412 1.01192 1.08032 0.93214 1.78938 1.79732 1.80077 0.22891 0.22822 0.22800 0.74713 0.84892 0.89244 0.72094 0.88020 0.94045 1.17429 0.81421 0.72689 0.60001 0.82699 0.90604 0.93475 -0.01666 0.15669 0.19223 1.17456 0.81398 0.72884 0.74111 0.74929 0.84551 0.92482 0.08300 0.08044 0.25258 1.17456 0.81398 0.72884 0.74111 0.74928 0.84551 0.92483 0.08300 0.08044 0.25258 1.17429 0.81425 0.72496 0.61328 0.89653 0.85082 0.91572 0.13700 0.04623 0.17962 1.17429 0.81425 0.72496 0.61328 0.89653 0.85082 0.91572 0.13700 0.04623 0.17962 1.17430 0.81427 0.72270 0.63312 0.84190 0.89734 0.91561 0.04855 0.16297 0.19639 0.51067 0.24082 0.50764 0.25122 0.51344 0.21830 0.51344 0.21830 0.51242 0.25695 0.50990 0.26999 0.50990 0.26999 0.51242 0.25695 0.51249 0.26766 0.51263 0.28050 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl C C C C C C H H H H H H H H H H -0.069056 -0.069057 -0.315437 -0.394128 -0.394127 -0.352707 -0.352707 -0.407139 0.248509 0.241147 0.268257 0.268257 0.230628 0.220106 0.220105 0.230628 0.219855 0.206867 0.00000 -1.74890923e-05 -1.13967648e+00 -4.00682592e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -2.8968 -1.0184 3.0706 -76.3364 -63.4000 -60.6303 0.0000 0.0002 -0.7213 -9.5475 3.3889 6.1586 0.0000 0.0002 -0.7213 -0.0042 -50.8739 -8.2757 -0.0008 -33.5515 -4.5038 -0.0010 -15.3090 -2.0508 0.0003 -1612.4237 -634.7003 -120.7861 0.0013 0.0133 0.0016 -13.0551 0.0120 -9.4718 -369.9184 -276.3428 -128.3584 2.4424 0.0040 0.0004 0 -1154.2790643 7.49E-9 6.425E-5 -7.0983475,2.5195786,4.5787689,0.0000023,0.0001829,-0.5362985 C01 [X(C6H10Cl2)] -0.0000175 -1.1396765 -0.4006826 @ 0.000067305 -0.000023650 -0.000003479 -0.000067614 -0.000023854 -0.000003526 -0.000000081 -0.000179620 -0.000027644 -0.000008074 -0.000062863 0.000098257 0.000008512 -0.000062248 0.000098591 0.000035680 0.000229972 -0.000068567 -0.000036459 0.000229840 -0.000068100 0.000000303 -0.000120005 -0.000019158 0.000000082 0.000041683 -0.000021510 -0.000000007 0.000040766 -0.000026819 -0.000024728 0.000028912 0.000028654 0.000024687 0.000028669 0.000028351 -0.000006864 -0.000029424 -0.000012915 -0.000006740 -0.000054722 -0.000013351 0.000007021 -0.000054698 -0.000013484 0.000007100 -0.000029408 -0.000013102 -0.000000175 0.000037951 0.000020292 0.000000050 0.000002697 0.000017509 142.97019999999998 AuxInfo=1/0/N:8,6,7,3,4,5,1,2/E:(2,3)(5,6)(7,8)/rA:18ClClCCCCCCHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s6s7;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000032749 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H10Cl2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 142.97019999999998 0 1 AuxInfo=1/0/N:8,6,7,3,4,5,1,2/E:(2,3)(5,6)(7,8)/rA:18ClClCCCCCCHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s6s7;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30296.inp" -scrdir="/scratch/" chk=000032749-Freq.chk nprocshared=8 mem=21GB #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 000032749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 3 3 0 0 0 0 0 0 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 (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| 0.000275 0.000076 0.005226 0.001864 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.134941e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 518.3006672605 116 256 116 40 40 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.97019999999998 AuxInfo=1/0/N:8,6,7,3,4,5,1,2/E:(2,3)(5,6)(7,8)/rA:18ClClCCCCCCHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s6s7;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.591525 0.000000 2.805613 2.805613 0.000000 1.909869 4.201736 1.539900 0.000000 4.201735 1.909871 1.539899 2.505037 0.000000 2.819220 4.722681 2.557220 1.534037 2.963902 0.000000 4.722679 2.819221 2.557218 2.963900 1.534036 2.567404 0.000000 4.228462 4.228464 2.982380 2.521855 2.521855 1.552552 1.552552 0.000000 2.980398 2.980401 1.102945 2.187735 2.187737 3.512220 3.512220 3.980794 0.000000 2.950010 2.950009 1.105350 2.173250 2.173250 2.820614 2.820612 3.380125 1.785151 0.000000 2.414876 4.593411 2.198272 1.103730 2.838711 2.191551 3.437040 2.854670 2.506763 3.098378 0.000000 4.593410 2.414875 2.198271 2.838712 1.103729 3.437044 2.191553 2.854675 2.506762 3.098377 2.730524 0.000000 2.995491 5.782794 3.510946 2.177764 3.962871 1.104391 3.529061 2.201519 4.345794 3.824490 2.493941 4.262411 0.000000 2.948493 4.860272 2.818638 2.162888 3.371379 1.106803 2.842470 2.191234 3.821562 2.630600 3.088897 4.102613 1.783384 0.000000 4.860265 2.948496 2.818633 3.371374 2.162887 2.842465 1.106804 2.191232 3.821559 2.630594 4.102606 3.088898 3.855305 2.669860 0.000000 5.782792 2.995492 3.510946 3.962871 2.177764 3.529062 1.104390 2.201521 4.345796 3.824488 4.262410 2.493946 4.375859 3.855308 1.783384 0.000000 5.002962 5.002961 3.980215 3.481020 3.481018 2.186283 2.186281 1.105485 5.023222 4.195928 3.858572 3.858574 2.541648 2.507823 2.507819 2.541644 0.000000 4.583670 4.583673 3.409258 2.812153 2.812153 2.191632 2.191632 1.109085 4.229792 4.074868 2.698400 2.698405 2.514387 3.104714 3.104713 2.514390 1.776158 0.000000 C6H10Cl2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.97019999999998 AuxInfo=1/0/N:8,6,7,3,4,5,1,2/E:(2,3)(5,6)(7,8)/rA:18ClClCCCCCCHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s6s7;s3;s3;s4;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 2.2241765 0.7670061 0.5945452 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= 2926 NPrTT= 13726 LenC2= 2769 LenP2D= 9483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.03D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1154.12610003016 -1154.14936248616 -0.023262455997 -1154.26510334911 -0.115740862953 -1154.27074209241 -0.005638743302 -1154.27911923293 -0.008377140520 -1154.27916625270 -0.000047019767 -1154.27917588324 -0.000009630539 -1154.27904844228 0.000127440954 -1154.27904879987 -0.000000357590 -1154.27904877419 0.000000025685 -1154.27904882259 -0.000000048405 -1154.27904882506 -0.000000002463 -1154.27904882511 -0.000000000049 -1154.27904882512 -0.000000000019 -1154.27904883 14 1.150381759535e+03 -3.766526976431e+03 9.435655008103e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24049874. IVT= 60770 IEndB= 60770 NGot= 2818572288 MDV= 2795483228 LenX= 2795483228 LenY= 2795469331 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 2818571988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24041438. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.33D-15 1.75D-09 XBig12= 1.12D+02 4.92D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.33D-15 1.75D-09 XBig12= 1.09D+01 7.47D-01. 54 vectors produced by pass 2 Test12= 5.33D-15 1.75D-09 XBig12= 5.30D-02 3.45D-02. 54 vectors produced by pass 3 Test12= 5.33D-15 1.75D-09 XBig12= 3.09D-05 8.35D-04. 28 vectors produced by pass 4 Test12= 5.33D-15 1.75D-09 XBig12= 1.19D-09 4.93D-06. 3 vectors produced by pass 5 Test12= 5.33D-15 1.75D-09 XBig12= 5.62D-14 3.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 247 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.148 0.000 80.208 0.000 2.602 59.096 160.083 0.000 123.944 0.000 9.174 101.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT285.300S 2017-04-30T19:07:18.000+02:00 -100.68338 -100.68337 -9.97202 -9.97201 -9.91961 -9.91900 -9.91609 -9.91608 -9.16218 -9.16216 -6.98758 -6.98758 -6.97449 -6.97449 -6.97438 -6.97438 -0.80513 -0.76610 -0.72900 -0.68156 -0.66580 -0.56939 -0.55312 -0.52394 -0.45041 -0.42659 -0.41755 -0.40210 -0.37780 -0.36058 -0.36049 -0.33511 -0.33200 -0.30521 -0.30092 -0.29822 -0.25871 -0.25146 -0.25129 -0.24605 -0.05041 -0.00685 0.08119 0.08626 0.08747 0.10361 0.11152 0.11732 0.13912 0.15988 0.16050 0.16828 0.18028 0.18286 0.19618 0.20777 0.20961 0.22341 0.27679 0.27717 0.28968 0.30085 0.31951 0.32437 0.34704 0.35317 0.35786 0.39760 0.41869 0.42595 0.44230 0.45306 0.47605 0.48191 0.58730 0.58960 0.65484 0.70171 0.71090 0.72347 0.74201 0.77072 0.79761 0.83460 0.90741 0.92619 0.94905 0.97961 0.97991 1.04341 1.05957 1.08461 1.10447 1.13164 1.14955 1.15131 1.18002 1.31286 1.34790 1.39511 5.90904 5.91037 5.91792 5.91912 5.93313 5.94217 8.67235 8.75019 22.42282 22.53758 22.55994 22.63103 22.63892 22.64632 217.54809 217.63570 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl C C C C C C H H H H H H H H H H -0.069035 -0.069035 -0.315280 -0.394207 -0.394206 -0.352777 -0.352777 -0.407025 0.248490 0.241110 0.268268 0.268268 0.230643 0.220122 0.220121 0.230643 0.219838 0.206839 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl Cl C C C C C C -0.069035 -0.069035 0.174319 -0.125939 -0.125938 0.097987 0.097987 0.019653 0.00000 -3.77382386e-06 1.15287473e+00 3.60832574e-01 1.02147759e+02 -3.92238717e-05 8.02084060e+01 -1.39491952e-05 2.60237464e+00 5.90963196e+01 -24.8923 -0.0028 0.0012 0.0026 9.1880 19.3054 114.7885 131.6297 165.7176 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 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 114.7861 131.5839 165.7175 255.8703 285.2038 306.1111 324.2424 417.9666 429.7215 479.1127 657.2369 734.8968 821.8843 854.6416 865.6140 903.5713 929.7613 951.4857 1039.7789 1068.3080 1098.6241 1114.3709 1145.5060 1164.7881 1215.0708 1221.1027 1255.1285 1262.3407 1290.2955 1316.1017 1325.2423 1329.4497 1341.7024 1348.6202 1461.9100 1464.7729 1467.9399 1479.0732 2980.4739 3001.8096 3002.6796 3018.6210 3046.5254 3048.9801 3051.0498 3073.5204 3077.0851 3096.9730 4.5584 2.8273 7.4003 1.9007 4.0472 8.0133 6.7136 2.7091 2.3228 1.8273 6.9509 2.2548 2.8879 1.5162 1.8788 2.1080 2.0641 2.0800 1.7616 1.0631 3.0172 2.2633 2.6349 1.1124 1.2856 1.2688 1.2671 1.2700 1.2679 1.4268 1.3298 1.3400 1.4081 1.4562 1.0850 1.0919 1.0826 1.0930 1.0643 1.0626 1.0616 1.0623 1.0876 1.0901 1.0935 1.1014 1.1024 1.1029 0.0354 0.0288 0.1197 0.0733 0.1940 0.4424 0.4159 0.2788 0.2527 0.2471 1.7690 0.7175 1.1494 0.6525 0.8294 1.0140 1.0513 1.1095 1.1221 0.7148 2.1456 1.6560 2.0371 0.8892 1.1183 1.1147 1.1761 1.1924 1.2437 1.4561 1.3761 1.3954 1.4935 1.5605 1.3662 1.3803 1.3745 1.4088 5.5706 5.6415 5.6393 5.7031 5.9477 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