Gaussian 09 GINC-KIMIK2024 CBGUSER 000148793 EM64L-G09RevD.01 22-Jul-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 103.4839 0 1 AuxInfo=1/0/N:6,5,4,1,3,2/rA:13ClOOCCCHHHHHHH/rB:;;s2;s3s4;s1s4;s4;s5;s5;s6;s6;s2;s3;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21398.inp" -scrdir="/scratch/" chk=000148793.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 000148793 1 2 3 4 5 6 7 8 9 10 11 12 13 35 16 16 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 3 3 4 4 4 5 5 6 6 6 4 12 5 13 5 6 7 8 9 10 11 1.7829 1.4278 0.9726 1.4247 0.9724 1.5261 1.5269 1.0958 1.0942 1.0935 1.0941 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 2 2 2 5 5 6 3 3 3 4 4 8 1 1 1 4 4 10 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 13 5 6 7 6 7 7 4 8 9 8 9 9 4 10 11 10 11 11 107.6601 107.5146 109.5786 108.4254 106.1315 114.0067 109.3431 109.0551 108.6801 108.8187 106.4422 111.7527 111.9846 108.979 112.8605 107.5319 106.3595 110.849 110.3581 108.6857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 6 7 4 8 9 3 8 9 3 8 9 3 8 9 1 10 11 1 10 11 1 10 11 62.9668 -62.037 -179.0749 61.6045 -60.3011 -177.6116 60.0082 -179.891 -57.2957 -178.2808 -58.1801 64.4152 -55.929 64.1718 -173.233 63.3495 -175.961 -55.498 -58.9962 61.6933 -177.8437 178.4941 -60.8164 59.6466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 66 100 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 13 13 13 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= 1485 NPrTT= 7167 LenC2= 1436 LenP2D= 5253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 5.17D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00432 0.00759 0.01346 0.04148 0.04471 0.04936 0.05850 0.05950 0.06108 0.08072 0.11449 0.13807 0.14993 0.15662 0.17173 0.17678 0.18658 0.20075 0.22257 0.22858 0.26979 0.30177 0.31161 0.34138 0.34352 0.34394 0.34556 0.35336 0.42535 0.45332 0.53172 0.56578 RFO step: Lambda=-1.17644746D-06. 1 2 3 0.00220059 0.00000274 0.00000000 0.00000235 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.59918 2.79009 1.88147 2.76190 1.87951 2.91501 2.88610 2.09295 2.08618 2.09949 2.07971 2.07743 1.88031 1.86046 1.90469 1.95363 1.81089 2.01282 1.89092 1.87869 1.91355 1.84963 1.94676 1.93386 1.91760 1.90166 1.92736 1.84283 1.82398 1.96504 1.95201 1.94419 1.40716 -0.84236 -2.86313 -0.79686 -2.88477 1.33117 0.96091 2.99643 -1.18448 -3.10598 -1.07046 1.03181 -0.99987 1.03565 3.13793 1.04742 3.10243 -0.97593 -1.14389 0.91112 3.11594 3.02654 -1.20164 1.00318 0.00011 0.00005 -0.00011 -0.00007 0.00009 0.00023 0.00002 -0.00016 -0.00006 -0.00011 -0.00003 -0.00004 0.00000 -0.00012 0.00009 -0.00030 0.00010 0.00021 -0.00016 0.00005 -0.00007 -0.00009 0.00005 0.00013 0.00002 -0.00003 -0.00003 -0.00006 0.00001 0.00020 -0.00008 -0.00004 0.00006 -0.00006 -0.00003 0.00004 -0.00003 0.00004 0.00012 0.00005 0.00010 -0.00004 -0.00012 -0.00006 0.00004 -0.00003 0.00002 -0.00001 0.00001 0.00005 -0.00005 -0.00003 0.00001 -0.00002 0.00001 0.00004 0.00039 -0.00011 0.00004 0.00034 0.00017 -0.00018 -0.00008 -0.00008 -0.00004 -0.00002 0.00002 -0.00009 -0.00056 0.00037 0.00043 -0.00103 0.00016 -0.00005 -0.00016 0.00071 -0.00020 -0.00037 0.00060 0.00012 0.00011 -0.00027 -0.00042 -0.00001 -0.00013 0.00030 -0.00011 0.00032 -0.00169 -0.00118 -0.00162 -0.00118 -0.00100 -0.00077 0.00257 0.00207 0.00187 0.00149 0.00099 0.00080 0.00225 0.00175 0.00156 0.00237 0.00227 0.00286 0.00272 0.00262 0.00321 0.00243 0.00233 0.00292 0.00015 0.00023 -0.00022 -0.00021 0.00009 0.00083 0.00024 -0.00046 -0.00009 -0.00035 -0.00009 -0.00003 0.00025 -0.00091 0.00026 -0.00109 0.00059 0.00107 -0.00112 0.00021 -0.00030 -0.00062 -0.00048 0.00093 0.00029 0.00016 -0.00001 -0.00025 -0.00037 0.00146 -0.00076 -0.00018 -0.00103 -0.00182 -0.00190 0.00006 -0.00054 -0.00010 0.00122 0.00083 0.00182 0.00081 0.00043 0.00141 0.00097 0.00059 0.00157 -0.00110 -0.00048 -0.00017 -0.00141 -0.00079 -0.00048 -0.00084 -0.00022 0.00009 0.00054 0.00012 -0.00017 0.00013 0.00026 0.00065 0.00016 -0.00053 -0.00012 -0.00037 -0.00007 -0.00012 -0.00030 -0.00054 0.00069 -0.00211 0.00075 0.00102 -0.00128 0.00092 -0.00050 -0.00098 0.00012 0.00105 0.00040 -0.00012 -0.00042 -0.00026 -0.00051 0.00176 -0.00087 0.00014 -0.00272 -0.00300 -0.00352 -0.00112 -0.00154 -0.00087 0.00378 0.00290 0.00369 0.00230 0.00142 0.00221 0.00322 0.00234 0.00313 0.00127 0.00179 0.00269 0.00130 0.00182 0.00272 0.00159 0.00211 0.00301 3.59972 2.79021 1.88130 2.76203 1.87977 2.91566 2.88626 2.09242 2.08605 2.09912 2.07964 2.07731 1.88001 1.85992 1.90538 1.95152 1.81164 2.01384 1.88964 1.87961 1.91305 1.84865 1.94689 1.93491 1.91800 1.90154 1.92694 1.84257 1.82347 1.96680 1.95115 1.94433 1.40444 -0.84536 -2.86664 -0.79798 -2.88631 1.33031 0.96469 2.99933 -1.18079 -3.10368 -1.06904 1.03403 -0.99665 1.03799 3.14106 1.04869 3.10421 -0.97325 -1.14258 0.91294 3.11867 3.02813 -1.19953 1.00619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000300 0.000093 0.005168 0.002200 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.674026e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 3 3 4 4 4 5 5 6 6 6 4 12 5 13 5 6 7 8 9 10 11 1.9046 1.4765 0.9956 1.4615 0.9946 1.5426 1.5273 1.1075 1.104 1.111 1.1005 1.0993 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 4 5 2 2 2 5 5 6 3 3 3 4 4 8 1 1 1 4 4 10 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 13 5 6 7 6 7 7 4 8 9 8 9 9 4 10 11 10 11 11 107.7341 106.5965 109.1308 111.9349 103.7565 115.3259 108.3418 107.641 109.6383 105.9761 111.5414 110.8019 109.8702 108.957 110.4296 105.5864 104.5061 112.5882 111.8421 111.3941 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 12 12 12 13 13 13 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 6 7 4 8 9 3 8 9 3 8 9 3 8 9 1 10 11 1 10 11 1 10 80.6242 -48.2637 -164.0452 -45.6565 -165.2854 76.2707 55.0561 171.6828 -67.8656 -177.9598 -61.333 59.1185 -57.2882 59.3385 179.7901 60.0128 177.7559 -55.9169 -65.5398 52.2033 178.5305 173.4077 -68.8491 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 0 103.4839 AuxInfo=1/0/N:6,5,4,1,3,2/rA:13ClOOCCCHHHHHHH/rB:;;s2;s3s4;s1s4;s4;s5;s5;s6;s6;s2;s3;/rC:;;;;;;;;;;;;; 0.000000 3.109832 0.000000 4.517283 2.805644 0.000000 2.761459 1.427762 2.398192 0.000000 3.217344 2.414059 1.424684 1.526073 0.000000 1.782924 2.397544 3.782767 1.526948 2.560576 0.000000 3.717112 2.027017 2.612988 1.095841 2.153509 2.150587 0.000000 3.575166 3.374145 2.057351 2.182620 1.094194 2.828512 2.539938 0.000000 2.872268 2.681541 2.026693 2.184990 1.093534 2.879034 3.076103 1.780831 0.000000 2.356066 3.353933 4.121484 2.172033 2.841558 1.094077 2.501401 2.672153 3.276605 0.000000 2.339974 2.622516 4.562110 2.166044 3.499711 1.094327 2.486680 3.836413 3.855386 1.778121 0.000000 2.650376 0.972588 3.137352 1.956263 2.589717 2.561722 2.833346 3.587600 2.440824 3.575428 2.889305 0.000000 5.031078 3.112872 0.972375 2.557673 1.951682 3.974380 2.345363 2.294986 2.830443 4.195511 4.647710 3.680068 0.000000 5.2826448 1.5619602 1.4388794 -9.94943 -9.18942 -7.01472 -7.00162 -7.00085 -0.96504 -0.94109 -0.81040 -0.69963 -0.62742 -0.56444 -0.48632 -0.45460 -0.43404 -0.42612 -0.40584 -0.38709 -0.35481 -0.29353 -0.28842 -0.27625 -0.26688 -0.23174 -0.21817 -0.00886 0.04249 0.06022 0.08528 0.10890 0.12394 0.13962 0.15015 0.15993 0.17832 0.20455 0.22756 0.27689 0.28380 0.31039 0.33524 0.34056 0.36510 0.38113 0.40661 0.42869 0.58312 0.63187 0.64894 0.68000 0.69511 0.70418 0.77348 0.80109 0.83052 0.85294 0.90053 0.92515 0.93669 0.98843 1.03298 1.07470 1.08622 1.13231 1.18596 1.27977 1.57803 1.70510 5.88882 5.89347 5.90952 8.66514 22.41260 22.55737 22.60230 41.47248 41.50874 217.54761 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 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 -100.70884 -18.76087 -18.76043 -9.97020 -9.95931 -9.94943 -9.18942 -7.01472 -7.00162 -7.00085 -0.96504 -0.94109 -0.81040 -0.69963 -0.62742 -0.56444 -0.48632 -0.45460 -0.43404 -0.42612 -0.40584 -0.38709 -0.35481 -0.29353 -0.28842 -0.27625 -0.26688 -0.23174 -0.21817 -0.00886 0.04249 0.06022 0.08528 0.10890 0.12394 0.13962 0.15015 0.15993 0.17832 0.20455 0.22756 0.27689 0.28380 0.31039 0.33524 0.34056 0.36510 0.38113 0.40661 0.42869 0.58312 0.63187 0.64894 0.68000 0.69511 0.70418 0.77348 0.80109 0.83052 0.85294 0.90053 0.92515 0.93669 0.98843 1.03298 1.07470 1.08622 1.13231 1.18596 1.27977 1.57803 1.70510 5.88882 5.89347 5.90952 8.66514 22.41260 22.55737 22.60230 41.47248 41.50874 217.54761 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00143 -0.00009 -0.00002 0.00165 -0.00138 0.02843 -0.01532 0.01193 -0.01050 0.00052 -0.00406 -0.00197 0.00462 -0.00331 -0.00439 0.00331 0.00010 0.00072 0.00030 -0.00001 -0.00037 0.00038 -0.01066 0.00327 -0.00314 0.00253 0.00338 -0.00012 -0.00288 -0.00229 0.00040 0.00016 -0.00038 -0.00096 0.00030 -0.00240 0.00110 -0.00263 -0.00283 0.00303 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-0.14982 0.06787 0.11878 -0.03912 -0.00606 0.00248 -0.00001 0.00020 0.00005 0.00017 -0.00023 -0.00020 -0.00020 0.00003 0.00010 0.00001 0.09933 -0.08860 -0.03254 -0.08639 0.01716 0.13168 0.12794 -0.01642 0.01903 0.13864 0.06505 -0.01624 -0.03200 -0.09629 -0.10142 -0.00921 -0.01616 0.01852 0.01825 0.01729 -0.01432 0.14521 0.04086 -0.00828 -0.07300 0.04261 -0.06408 0.02712 -0.01858 0.00790 -0.05243 -0.06165 -0.04118 -0.10045 0.05963 -0.04119 0.06066 0.01533 0.00147 -0.02205 -0.14741 -0.26518 0.21700 -0.08221 -0.14719 -0.25664 -0.21714 -0.00525 -0.17258 0.11251 -0.30059 0.64923 -0.01915 0.61229 0.26853 0.76290 -0.12956 -0.11198 -0.13093 -0.39738 -0.29485 -0.44387 0.00261 0.00257 -0.01545 0.01522 0.00778 -0.00026 -0.01424 0.00749 -0.01861 0.00278 0.00005 0.00077 -0.00018 0.00094 0.00015 -0.00006 0.00166 0.00000 -0.00108 0.00077 0.00459 -0.00570 -0.00381 -0.02904 0.01453 0.06263 0.07804 -0.02702 0.00679 0.10799 0.04153 -0.02932 -0.04675 -0.05459 -0.07476 -0.06066 0.01806 0.02871 0.01182 0.03026 0.07368 1.10431 0.24833 -0.62655 -0.78472 0.48134 -0.09844 0.00023 0.00642 -0.20479 -0.74782 -0.16658 0.09264 -0.19329 0.15326 -0.17687 -0.42485 -0.17219 -0.69903 0.07037 0.00614 -0.05565 0.07954 -0.14924 -0.01767 0.24074 0.03845 -0.53772 -0.16441 -0.55228 -0.76535 -1.31032 1.05271 -0.93534 0.25774 -0.72113 0.00805 -0.26165 0.29956 -0.21422 0.04028 0.30751 -0.08353 -0.08063 0.08482 -0.10938 -0.02428 0.00795 -0.02996 0.02768 -0.01840 -0.02230 -0.00001 0.00009 0.00021 -0.00011 -0.00013 0.00019 -0.00023 0.00001 -0.00001 0.00000 0.07986 0.11296 -0.00587 -0.06038 -0.10866 -0.06714 0.16048 0.02005 -0.05014 -0.11391 0.01654 -0.07500 -0.01236 0.06999 -0.09836 0.05508 0.05497 -0.02814 0.01117 0.01797 0.13299 -0.03554 -0.02995 0.00082 0.01525 0.08005 -0.03696 0.02004 -0.04796 0.06301 -0.06293 -0.04303 0.02633 0.09196 -0.06096 0.01855 -0.03994 -0.01545 -0.01620 0.09973 -0.09790 -0.22048 -0.30298 0.02196 0.08015 0.16893 0.05762 0.21782 0.08538 -0.29866 -0.29607 0.46821 0.55626 0.51179 -0.66648 -0.44898 0.21795 0.06468 0.13979 0.30422 0.30911 -0.47741 0.00116 -0.00254 0.00067 0.01841 0.00308 -0.00872 0.00418 -0.01065 -0.02047 0.00348 0.00002 0.00000 0.00070 -0.00040 0.00086 0.00086 0.00068 -0.00019 -0.00011 -0.00008 0.00328 0.00938 -0.00692 -0.01998 -0.04090 -0.04120 0.10194 0.00961 -0.03802 -0.07964 -0.00039 -0.08029 -0.03702 0.04501 -0.08781 0.03659 0.03974 -0.01529 0.01865 0.14743 1.03916 -0.12145 -0.64502 -0.07303 0.13618 0.65525 -0.62007 0.05315 -0.71758 0.20386 0.10435 -0.50444 0.14739 0.30342 0.13049 0.42551 -0.38450 0.08520 0.33253 0.15155 -0.15767 0.12387 -0.11308 -0.06820 0.00233 0.01757 -0.33355 0.12493 -0.47743 1.80858 -0.03965 -0.46271 -0.14538 -0.47724 0.98688 0.11844 0.14861 -0.45439 -0.31338 0.26371 -0.23837 0.24488 -0.00453 0.02168 0.01855 -0.04784 -0.02245 -0.00029 0.04640 -0.02324 -0.01633 -0.00952 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74381 1.22407 0.97363 1.01224 1.08110 0.92292 1.79814 1.80069 1.78986 0.22778 0.22762 0.22816 0.86357 0.89597 0.76198 0.88739 0.91086 0.66432 1.13229 0.85953 0.94510 0.89588 1.31200 1.13909 1.01501 0.48170 0.40181 0.21191 1.13231 0.85951 0.94756 0.89131 1.03908 1.30391 1.11820 0.29003 0.47281 0.33948 1.17441 0.81413 0.74981 0.47836 0.89064 0.82401 0.85645 0.08063 0.07730 0.14914 1.17433 0.81426 0.74637 0.57342 0.74610 0.90392 0.97308 0.04701 0.09811 0.25908 1.17432 0.81411 0.73180 0.77241 0.88839 0.95492 0.81184 0.12975 0.27465 0.09868 0.52022 0.24962 0.52130 0.28841 0.51724 0.24811 0.51331 0.22914 0.51094 0.19132 0.49336 0.16637 0.50035 0.16624 0.7592 -1.0566 -2.9503 3.2244 -48.7961 -47.5635 -38.2742 1.4027 3.7457 0.1476 -3.9181 -2.6856 6.6037 1.4027 3.7457 0.1476 -46.8555 6.3248 -6.9034 -12.4374 12.7963 -20.9078 -14.1741 6.6864 -4.6398 0.5678 -741.2485 -213.5990 -131.5820 15.7538 3.8683 27.7487 6.4033 -22.7533 10.1360 -156.8362 -134.0250 -49.5412 1.5645 -7.7482 7.1035 0 0 0 0 0 0 0 0 0 0 0 0 0 103.4839 AuxInfo=1/0/N:6,5,4,1,3,2/rA:13ClOOCCCHHHHHHH/rB:;;s2;s3s4;s1s4;s4;s5;s5;s6;s6;s2;s3;/rC:;;;;;;;;;;;;; 0.000000 3.185149 0.000000 4.647481 2.824784 0.000000 2.826787 1.476454 2.455798 0.000000 3.346979 2.460120 1.461534 1.542554 0.000000 1.904603 2.489400 3.849533 1.527261 2.593749 0.000000 3.798888 2.045549 2.666675 1.107542 2.163647 2.141122 0.000000 3.809111 3.421793 2.059848 2.192655 1.103957 2.881182 2.505271 0.000000 2.902986 2.778245 2.136075 2.186046 1.111002 2.852998 3.088812 1.802754 0.000000 2.442351 3.456433 4.180039 2.198843 2.837469 1.100533 2.568387 2.688711 3.149478 0.000000 2.425892 2.745867 4.642500 2.188691 3.545380 1.099330 2.481685 3.875846 3.863768 1.817240 0.000000 2.617396 0.995632 3.355092 2.016612 2.792012 2.577060 2.862268 3.792519 2.711089 3.603548 2.863954 0.000000 4.658566 2.301899 0.994596 2.491849 1.988895 3.965503 2.750671 2.862184 2.479247 4.529887 4.610634 2.842916 0.000000 5.0359226 1.4777307 1.3829836 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= 81 81 81 81 81 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1485 NPrTT= 7167 LenC2= 1434 LenP2D= 5208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 5.62D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 81 81 81 81 81 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -728.449484463827 -728.462272800543 -0.012788336716 -728.576316729462 -0.114043928919 -728.577732749671 -0.001416020209 -728.582280165422 -0.004547415751 -728.582334177508 -0.000054012086 -728.582342808841 -0.000008631333 -728.582334110698 0.000008698143 -728.582334189467 -0.000000078769 -728.582334184168 0.000000005299 -728.582334195509 -0.000000011341 -728.582334195623 -0.000000000113 -728.582334195646 -0.000000000023 -728.582334195638 0.000000000007 -728.582334196 14 7.265860441270e+02 -2.346018259861e+03 5.795764530220e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734554. IVT= 39732 IEndB= 39732 NGot= 939524096 MDV= 933692459 LenX= 933692459 LenY= 933685294 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.98682408e-01 -4.15681904e-01 -1.16073642e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 17 8 8 6 6 6 1 1 1 1 1 1 1 0.017654376 -0.014871326 0.033192649 -0.010444815 0.028455446 -0.002661482 -0.021987962 -0.001993567 0.018343485 0.015521226 -0.010818585 0.005986037 0.003777899 -0.004602828 -0.005544677 -0.011430191 0.007524257 -0.039614042 -0.000926610 0.003547495 -0.006406082 0.007638354 -0.010279123 -0.007560267 0.003347592 -0.001151549 0.004636698 0.001318966 -0.004742407 -0.004367491 -0.000078365 0.004484018 -0.001220857 0.006223101 -0.002916152 0.016867459 -0.010613569 0.007364321 -0.011651430 0.039614042 0.013018613 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -728.600402992882 -728.600440807860 -0.000037814978 -728.600439332802 0.000001475059 -728.600441839119 -0.000002506318 -728.600441860823 -0.000000021704 -728.600441867204 -0.000000006380 -728.600441867594 -0.000000000391 -728.600441867622 -0.000000000028 -728.600441867619 0.000000000003 -728.600441868 9 7.260745335882e+02 -2.331151294376e+03 5.724322500983e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734554. IVT= 39732 IEndB= 39732 NGot= 939524096 MDV= 933692459 LenX= 933692459 LenY= 933685294 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= 3403 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 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 -100.710476 -18.783172 -18.756525 -9.980301 -9.978789 -9.952319 -9.189059 -7.014547 -7.001664 -7.000847 -0.956958 -0.921785 -0.789976 -0.705330 -0.627618 -0.563145 -0.475426 -0.453977 -0.444760 -0.407021 -0.399787 -0.382111 -0.348118 -0.306067 -0.282552 -0.280535 -0.274893 -0.252180 -0.216540 -0.054682 0.030408 0.059911 0.095540 0.104095 0.111821 0.122626 0.144049 0.146853 0.163620 0.198752 0.209484 0.267741 0.283465 0.286161 0.320521 0.340520 0.365443 0.383729 0.386842 0.426190 0.577052 0.619715 0.640263 0.685441 0.686360 0.700723 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-0.32334 -0.55345 0.04824 1.02479 -1.00029 -0.73251 0.26945 -0.29340 -1.40270 -0.18369 -0.39324 0.04037 -0.20802 0.43303 0.20282 0.07577 -0.00496 0.02123 0.02179 -0.03714 -0.03747 0.00924 0.03183 0.01168 -0.04124 -0.00714 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74383 1.22403 0.97403 1.01232 1.08175 0.93192 1.79904 1.80166 1.78658 0.22808 0.22789 0.22895 0.87026 0.90412 0.71340 0.93143 0.95774 0.65434 1.13238 0.85947 0.94708 0.91461 1.24781 1.14948 1.03369 0.47225 0.42782 0.25829 1.13236 0.85949 0.94773 0.90466 1.03062 1.11998 1.28533 0.34246 0.33725 0.47511 1.17447 0.81414 0.74886 0.50378 0.87975 0.80809 0.85658 0.05708 0.06214 0.18904 1.17440 0.81428 0.74454 0.58728 0.72932 0.89835 0.96225 0.04049 0.10711 0.22166 1.17447 0.81409 0.73542 0.78722 0.88267 0.96406 0.73771 0.11677 0.27794 0.10887 0.51047 0.23549 0.51444 0.27829 0.51134 0.28787 0.50776 0.22443 0.50795 0.19864 0.47931 0.17569 0.47947 0.16679 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O C C C H H H H H H H -0.071372 -0.442877 -0.434988 -0.093922 -0.279685 -0.599205 0.254040 0.207262 0.200788 0.267816 0.293415 0.344996 0.353732 0.00000 7.92226846e-01 3.71444383e-02 -3.76498549e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0136 0.0944 -0.9570 2.2315 -52.5449 -46.1950 -39.2204 -1.2685 -4.6676 1.5962 -6.5582 -0.2082 6.7664 -1.2685 -4.6676 1.5962 -26.4920 5.8516 -6.8829 -8.6803 19.4661 -2.2260 -10.4649 6.7982 -3.7222 0.4528 -795.5776 -207.0410 -159.4513 -23.0603 -83.4225 14.1917 9.6040 -54.2519 7.2619 -158.4011 -145.2376 -52.4776 1.4442 -18.5017 0.7740 0 -728.6004419 7.519E-9 1.102E-4 -4.8758335,-0.1547833,5.0306168,-0.9431161,-3.4702359,1.1867305 C01 [X(C3H7Cl1O2)] 0.7922268 0.0371444 -0.3764985 @ 0.000044879 -0.000041318 0.000093829 0.000285326 0.000018203 0.000186047 -0.000016305 -0.000139489 -0.000132338 -0.000059441 0.000243157 -0.000237121 -0.000039695 -0.000153934 0.000099694 -0.000076866 0.000081563 -0.000146302 -0.000033033 -0.000149756 0.000140037 -0.000127527 0.000019596 0.000053860 -0.000045462 0.000010727 -0.000111890 0.000108421 0.000031387 0.000039494 -0.000036101 -0.000007794 0.000052548 -0.000068085 -0.000002706 -0.000073362 0.000063889 0.000090363 0.000035505 103.4839 AuxInfo=1/0/N:6,5,4,1,3,2/rA:13ClOOCCCHHHHHHH/rB:;;s2;s3s4;s1s4;s4;s5;s5;s6;s6;s2;s3;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000148793 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C3H7ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 103.4839 0 1 AuxInfo=1/0/N:6,5,4,1,3,2/rA:13ClOOCCCHHHHHHH/rB:;;s2;s3s4;s1s4;s4;s5;s5;s6;s6;s2;s3;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31160.inp" -scrdir="/scratch/" chk=000148793-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 000148793 1 2 3 4 5 6 7 8 9 10 11 12 13 35 16 16 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 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 (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| 0.000265 0.000100 0.007780 0.002528 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.734617e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 304.0440552396 82 184 82 29 29 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 103.4839 AuxInfo=1/0/N:6,5,4,1,3,2/rA:13ClOOCCCHHHHHHH/rB:;;s2;s3s4;s1s4;s4;s5;s5;s6;s6;s2;s3;/rC:;;;;;;;;;;;;; 0.000000 3.185148 0.000000 4.647481 2.824785 0.000000 2.826788 1.476453 2.455798 0.000000 3.346979 2.460120 1.461534 1.542555 0.000000 1.904603 2.489400 3.849533 1.527261 2.593749 0.000000 3.798889 2.045549 2.666675 1.107542 2.163647 2.141122 0.000000 3.809111 3.421793 2.059848 2.192655 1.103956 2.881183 2.505271 0.000000 2.902986 2.778246 2.136075 2.186046 1.111002 2.852998 3.088812 1.802754 0.000000 2.442352 3.456433 4.180039 2.198843 2.837469 1.100534 2.568387 2.688712 3.149478 0.000000 2.425892 2.745866 4.642499 2.188690 3.545380 1.099329 2.481685 3.875846 3.863768 1.817240 0.000000 2.617396 0.995632 3.355092 2.016613 2.792012 2.577060 2.862269 3.792519 2.711090 3.603549 2.863955 0.000000 4.658566 2.301899 0.994596 2.491849 1.988895 3.965503 2.750672 2.862184 2.479247 4.529887 4.610634 2.842915 0.000000 C3H7ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 103.4839 AuxInfo=1/0/N:6,5,4,1,3,2/rA:13ClOOCCCHHHHHHH/rB:;;s2;s3s4;s1s4;s4;s5;s5;s6;s6;s2;s3;/rC:;;;;;;;;;;;;; 5.0359220 1.4777306 1.3829836 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= 1485 NPrTT= 7167 LenC2= 1434 LenP2D= 5208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 5.62D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 81 81 81 81 81 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -728.480814048120 -728.488218491742 -0.007404443622 -728.594375946432 -0.106157454690 -728.595123376035 -0.000747429603 -728.600175168182 -0.005051792147 -728.600306465026 -0.000131296844 -728.600314400586 -0.000007935560 -728.600314620733 -0.000000220146 -728.600438370912 -0.000123750179 -728.600438417658 -0.000000046746 -728.600438413072 0.000000004586 -728.600438449591 -0.000000036520 -728.600438449973 -0.000000000382 -728.600438449989 -0.000000000016 -728.600438449990 -0.000000000001 -728.600438449993 -0.000000000003 -728.600438450 16 7.260745651280e+02 -2.331151280225e+03 5.724322214072e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6734690. IVT= 39868 IEndB= 39868 NGot= 939524096 MDV= 933692323 LenX= 933692323 LenY= 933685158 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= 3403 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6711109. 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 3.66D-15 2.38D-09 XBig12= 5.08D+01 3.29D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 3.66D-15 2.38D-09 XBig12= 6.34D+00 5.81D-01. 39 vectors produced by pass 2 Test12= 3.66D-15 2.38D-09 XBig12= 4.03D-02 3.60D-02. 39 vectors produced by pass 3 Test12= 3.66D-15 2.38D-09 XBig12= 2.25D-05 5.87D-04. 20 vectors produced by pass 4 Test12= 3.66D-15 2.38D-09 XBig12= 7.39D-10 3.60D-06. 3 vectors produced by pass 5 Test12= 3.66D-15 2.38D-09 XBig12= 2.30D-14 2.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 179 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 47.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.733 3.219 41.905 4.611 0.038 47.177 82.110 9.447 65.731 15.064 0.810 79.870 (Enter /mnt/data/applications/G09/g09/l716.exe) PT158.800S 2017-07-22T18:57:43.000+02:00 -100.71047 -18.78318 -18.75653 -9.98030 -9.97879 -9.95232 -9.18905 -7.01454 -7.00166 -7.00084 -0.95696 -0.92179 -0.78998 -0.70533 -0.62762 -0.56315 -0.47543 -0.45398 -0.44476 -0.40702 -0.39979 -0.38211 -0.34812 -0.30607 -0.28255 -0.28054 -0.27490 -0.25218 -0.21654 -0.05468 0.03040 0.05991 0.09554 0.10409 0.11182 0.12263 0.14405 0.14684 0.16362 0.19874 0.20948 0.26774 0.28347 0.28614 0.32051 0.34051 0.36543 0.38371 0.38685 0.42616 0.57704 0.61971 0.64026 0.68543 0.68636 0.70071 0.74318 0.79683 0.81287 0.88660 0.89855 0.91561 0.95174 0.97811 1.00460 1.06079 1.07869 1.12435 1.16001 1.25159 1.58122 1.64917 5.88737 5.89270 5.91017 8.64211 22.40189 22.54563 22.58531 41.45716 41.49113 217.51498 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O C C C H H H H H H H -0.071378 -0.442849 -0.434951 -0.093823 -0.279805 -0.599235 0.254011 0.207268 0.200802 0.267816 0.293410 0.344997 0.353738 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl O O C C C -0.071378 -0.097852 -0.081213 0.160188 0.128264 -0.038009 0.00000 -7.04979415e-01 8.44380199e-02 5.16372518e-01 5.47330354e+01 3.21860023e+00 4.19054872e+01 4.61131599e+00 3.82399018e-02 4.71768300e+01 -17.0512 -5.9719 -0.0031 -0.0015 -0.0005 10.1022 97.7531 111.1851 188.7302 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 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 97.6394 111.1498 188.7235 256.9745 345.6224 419.0032 464.7028 527.6042 558.3473 654.8818 816.3157 858.9584 969.6438 995.9985 1032.5285 1078.6211 1148.6897 1188.9540 1225.1912 1275.8069 1293.0642 1334.0693 1363.5132 1389.1516 1435.5011 1469.0988 2964.4712 3021.3592 3062.2274 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