Gaussian 09 GINC-KIMIK2022 CBGUSER 000292858 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 147.538 0 1 AuxInfo=1/0/N:7,10,5,8,6,3,9,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19ClOC3C3C3C3CC3C3CHHHHHHHHH/rB:;;s2s3;s3;s4;s3;s5;s1s6s8;s2;s5;s6;s7;s7;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10463.inp" -scrdir="/scratch/" chk=000292858.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000292858 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 5 5 6 6 7 7 7 8 8 10 10 10 9 4 10 4 5 7 6 8 11 9 12 13 14 15 9 16 17 18 19 1.731 1.376 1.4492 1.426 1.3926 1.4901 1.3966 1.4059 1.0908 1.3995 1.0855 1.1016 1.0959 1.1016 1.3885 1.0878 1.0979 1.0938 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 2 2 3 3 3 8 4 4 9 3 3 3 13 13 14 5 5 9 1 1 6 2 2 2 17 17 18 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 5 7 7 3 6 6 8 11 11 9 12 12 13 14 15 14 15 15 9 16 16 6 8 8 17 18 19 18 19 19 117.8063 118.0886 119.6628 122.2486 113.097 125.0476 121.8553 121.2888 119.7421 118.9691 117.4214 122.2318 120.3468 110.8578 112.9892 110.8617 107.7602 106.316 107.7615 118.5934 120.3321 121.0745 118.2021 119.0454 122.7524 101.6496 110.3588 110.3628 111.031 111.0303 111.9587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 4 5 5 7 7 4 4 7 7 4 4 4 5 5 5 2 2 3 3 3 3 11 11 4 4 12 12 5 5 16 16 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 4 4 10 10 10 4 4 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 3 6 17 18 19 2 6 2 6 8 11 8 11 13 14 15 13 14 15 9 12 9 12 9 16 9 16 1 8 1 8 1 6 1 6 179.9848 -0.0118 -179.9822 62.1559 -62.1194 -179.9979 -0.0011 0.0102 -179.993 0.002 -179.9988 179.9936 -0.0072 59.1777 -179.7423 -58.6577 -120.8139 0.2662 121.3507 179.9956 -0.0043 -0.0008 179.9993 -0.0009 179.9972 179.9999 -0.002 -179.9936 0.0019 0.0063 -179.9981 179.9943 -0.0011 -0.0038 -179.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16889 LenC2= 3222 LenP2D= 11317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.68D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00897 0.01041 0.01531 0.01903 0.01982 0.02010 0.02084 0.02103 0.02114 0.02132 0.02162 0.02185 0.07246 0.07356 0.09947 0.10602 0.13334 0.16000 0.16000 0.16000 0.16000 0.16000 0.16037 0.16089 0.16642 0.17429 0.22478 0.24520 0.24953 0.25007 0.25622 0.27039 0.30201 0.33502 0.33504 0.33539 0.33931 0.34162 0.34378 0.34556 0.34730 0.35101 0.35547 0.39421 0.41114 0.41742 0.44685 0.46112 0.46930 0.48184 0.52229 RFO step: Lambda=-4.71965413D-06. 1 2 3 0.00305682 0.00000411 0.00000000 0.00000277 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.45702 2.65374 2.76979 2.69784 2.66690 2.86066 2.67539 2.67779 2.07140 2.66078 2.06439 2.08918 2.08504 2.08909 2.65148 2.06587 2.07804 2.09299 2.09300 2.05775 2.05201 2.09618 2.13499 2.00665 2.15653 2.12001 2.13658 2.07225 2.07436 2.06462 2.12707 2.09150 1.93908 1.93652 1.93907 1.89588 1.85459 1.89611 2.05607 2.11422 2.11290 2.06203 2.08407 2.13708 1.83386 1.94228 1.94229 1.91551 1.91552 1.91297 3.14134 -0.00030 -3.14144 1.06972 -1.06941 3.14152 -0.00003 0.00002 -3.14153 -0.00002 3.14153 3.14148 -0.00016 1.03351 -3.13861 -1.02726 -2.10798 0.00308 2.11443 -3.14149 0.00008 0.00006 -3.14155 0.00005 3.14158 -3.14151 0.00003 3.14157 -0.00003 0.00000 3.14158 3.14156 -0.00002 0.00003 -3.14156 0.00000 -0.00077 -0.00010 0.00031 0.00003 0.00000 -0.00004 0.00050 -0.00009 0.00005 -0.00008 -0.00004 -0.00014 -0.00004 -0.00018 -0.00018 0.00001 -0.00018 -0.00018 -0.00078 -0.00007 0.00014 -0.00007 0.00033 -0.00059 0.00026 -0.00016 0.00002 0.00014 -0.00030 0.00004 0.00026 0.00007 0.00014 0.00007 -0.00011 -0.00008 -0.00012 -0.00001 0.00009 -0.00008 -0.00003 -0.00026 0.00029 0.00012 -0.00002 -0.00002 -0.00005 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00075 -0.00026 0.00005 0.00016 -0.00003 -0.00004 -0.00006 0.00010 -0.00001 0.00025 0.00008 0.00004 0.00003 0.00004 0.00007 0.00005 0.00000 0.00002 0.00002 -0.00019 -0.00008 -0.00004 0.00011 0.00012 -0.00010 -0.00002 0.00000 0.00004 -0.00004 0.00026 -0.00015 -0.00011 0.00010 0.00006 0.00010 -0.00008 -0.00011 -0.00008 0.00026 -0.00013 -0.00013 0.00022 0.00020 -0.00042 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00008 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00172 -0.00088 -0.00027 0.00043 0.00018 0.00011 0.00010 0.00091 -0.00025 -0.00042 -0.00041 -0.00022 -0.00046 -0.00020 -0.00053 -0.00062 0.00003 -0.00056 -0.00056 -0.00240 0.00000 0.00058 -0.00058 0.00101 -0.00206 0.00105 -0.00060 -0.00018 0.00078 -0.00191 0.00039 0.00152 0.00023 0.00077 0.00023 -0.00049 -0.00030 -0.00053 -0.00056 0.00079 -0.00024 -0.00058 -0.00143 0.00201 0.00096 -0.00005 -0.00005 -0.00039 -0.00039 -0.00007 0.00003 0.00004 -0.00001 -0.00009 0.00006 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00045 -0.00039 -0.00038 -0.00046 -0.00040 -0.00038 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00097 -0.00114 -0.00022 0.00059 0.00015 0.00007 0.00003 0.00101 -0.00026 -0.00018 -0.00033 -0.00018 -0.00043 -0.00016 -0.00045 -0.00057 0.00003 -0.00054 -0.00054 -0.00260 -0.00007 0.00054 -0.00047 0.00113 -0.00216 0.00103 -0.00061 -0.00013 0.00074 -0.00164 0.00023 0.00141 0.00033 0.00083 0.00033 -0.00057 -0.00041 -0.00061 -0.00030 0.00067 -0.00037 -0.00036 -0.00123 0.00159 0.00093 -0.00007 -0.00007 -0.00039 -0.00040 0.00001 0.00003 0.00004 -0.00001 -0.00006 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00043 -0.00036 -0.00034 -0.00044 -0.00037 -0.00035 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 3.45798 2.65261 2.76957 2.69843 2.66705 2.86074 2.67542 2.67880 2.07114 2.66060 2.06406 2.08901 2.08461 2.08893 2.65103 2.06530 2.07808 2.09245 2.09246 2.05516 2.05194 2.09672 2.13452 2.00778 2.15437 2.12104 2.13597 2.07211 2.07510 2.06297 2.12730 2.09291 1.93941 1.93734 1.93941 1.89531 1.85418 1.89550 2.05577 2.11489 2.11253 2.06167 2.08284 2.13868 1.83480 1.94220 1.94221 1.91511 1.91513 1.91298 3.14137 -0.00026 -3.14146 1.06967 -1.06937 3.14153 -0.00003 0.00002 -3.14154 -0.00001 3.14155 3.14149 -0.00013 1.03308 -3.13897 -1.02761 -2.10842 0.00271 2.11408 -3.14150 0.00007 0.00005 -3.14156 0.00004 3.14158 -3.14152 0.00002 3.14158 -0.00002 0.00000 3.14159 3.14156 -0.00002 0.00002 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000777 0.000179 0.009746 0.003057 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.278459e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 3 3 4 5 5 6 6 7 7 7 8 8 10 10 10 9 4 10 4 5 7 6 8 11 9 12 13 14 15 9 16 17 18 19 1.8294 1.4043 1.4657 1.4276 1.4113 1.5138 1.4158 1.417 1.0961 1.408 1.0924 1.1055 1.1034 1.1055 1.4031 1.0932 1.0997 1.1076 1.1076 -DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002 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 4 4 4 5 2 2 3 3 3 8 4 4 9 3 3 3 13 13 14 5 5 9 1 1 6 2 2 2 17 17 18 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 5 7 7 3 6 6 8 11 11 9 12 12 13 14 15 14 15 15 9 16 16 6 8 8 17 18 19 18 19 19 117.9006 117.5717 120.1023 122.326 114.9724 123.56 121.4677 122.417 118.731 118.852 118.2938 121.8721 119.8341 111.1014 110.9543 111.1007 108.6259 106.2604 108.639 117.804 121.1358 121.0602 118.1458 119.4084 122.4459 105.0726 111.2843 111.2849 109.7505 109.7513 109.6051 -DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 10 10 4 4 4 5 5 7 7 4 4 7 7 4 4 4 5 5 5 2 2 3 3 3 3 11 11 4 4 12 12 5 5 16 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 4 4 10 10 10 4 4 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 3 6 17 18 19 2 6 2 6 8 11 8 11 13 14 15 13 14 15 9 12 9 12 9 16 9 16 1 8 1 8 1 6 1 179.9855 -0.0169 -179.9915 61.2906 -61.2724 179.9958 -0.0018 0.0011 -179.9965 -0.0012 179.9965 179.9934 -0.0089 59.2159 -179.8291 -58.8579 -120.7786 0.1764 121.1476 -179.9942 0.0048 0.0032 -179.9978 0.0026 179.9993 -179.9951 0.0016 179.9989 -0.0016 -0.0001 179.9993 179.9983 -0.0012 0.0016 -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 0 147.538 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1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 0.74381 1.22406 0.97424 1.01011 1.08485 0.92690 1.78777 1.79892 1.80240 0.22804 0.22729 0.22771 0.73843 0.87856 0.91518 0.62673 0.86319 0.97158 1.13228 0.85938 0.94332 0.89272 1.11842 1.02615 1.30691 0.32256 0.17900 0.47836 1.17433 0.81399 0.75693 0.35085 0.92534 0.89617 0.78847 -0.09524 -0.18358 0.21219 1.17441 0.81387 0.77546 0.31637 0.81350 0.92053 0.82014 0.01513 -0.07479 0.20048 1.17438 0.81404 0.75421 0.52736 0.91782 0.94238 0.76460 0.03473 0.20859 0.24873 1.17424 0.81406 0.74354 0.49713 0.89760 0.94342 0.82938 -0.02426 0.17762 0.27717 1.17415 0.81430 0.72459 0.71553 0.89535 0.92139 0.93262 0.16153 0.21948 0.23705 1.17432 0.81410 0.74916 0.50300 0.94204 0.90301 0.79829 0.14212 -0.00875 0.23554 1.17437 0.81393 0.75078 0.63617 0.82280 0.93040 0.84300 -0.05266 -0.01893 0.25056 1.17432 0.81427 0.75155 0.68272 0.98391 0.69348 0.97494 0.22796 0.05316 0.18309 0.51833 0.23946 0.51480 0.21617 0.50814 0.25296 0.51441 0.26714 0.50812 0.25292 0.51498 0.23168 0.51402 0.24049 0.51655 0.25725 0.51655 0.25726 1.9860 0.7473 0.0015 2.1219 -68.9202 -55.2714 -68.6080 5.5498 -0.0002 0.0017 -4.6537 8.9951 -4.3414 5.5498 -0.0002 0.0017 74.8394 -14.9634 0.0325 30.5078 -9.9816 0.0040 23.7741 -3.5412 0.0054 -0.0105 -1627.1655 -788.9041 -85.5188 97.2194 -0.4819 85.4565 0.1182 -0.4371 0.0307 -378.6069 -288.2221 -163.5822 0.0217 -0.1332 16.8684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.538 AuxInfo=1/0/N:7,10,5,8,6,3,9,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19ClOC3C3C3C3CC3C3CHHHHHHHHH/rB:;;s2s3;s3;s4;s3;s5;s1s6s8;s2;s5;s6;s7;s7;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.269774 0.000000 4.657798 2.388097 0.000000 4.102827 1.404300 1.427636 0.000000 4.108692 3.676868 1.411261 2.427943 0.000000 2.785541 2.484863 2.480460 1.415753 2.820232 0.000000 6.171366 2.779985 1.513798 2.549032 2.562816 3.859691 0.000000 2.799298 4.234549 2.478650 2.832537 1.417025 2.463950 3.874306 0.000000 1.829376 3.739609 2.828482 2.424172 2.414843 1.408022 4.342154 1.403102 0.000000 5.435637 1.465708 3.735926 2.458998 4.886018 2.875128 4.243711 5.137512 4.281887 0.000000 4.968924 4.548971 2.163420 3.422391 1.096135 3.916358 2.765994 2.169910 3.406975 5.853089 0.000000 2.892031 2.779491 3.478286 2.197964 3.912460 1.092427 4.745734 3.443440 2.169416 2.573022 5.008543 0.000000 6.642337 2.750647 2.172293 2.861966 3.294673 4.204929 1.105547 4.519649 4.846099 4.123544 3.539509 4.975341 0.000000 6.660759 3.871553 2.168785 3.466974 2.667970 4.648228 1.103356 4.083371 4.857110 5.337136 2.409438 5.622103 1.794105 0.000000 6.642314 2.745817 2.172248 2.859547 3.296689 4.203260 1.105498 4.521166 4.846089 4.118435 3.542853 4.972873 1.768838 1.794213 0.000000 2.939805 5.327565 3.467799 3.925744 2.192043 3.453485 4.753847 1.093209 2.178664 6.207527 2.511345 4.341727 5.427112 4.772577 5.429347 0.000000 6.535197 2.048364 4.435829 3.332501 5.708290 3.947105 4.611288 6.116841 5.347090 1.099653 6.597332 3.666724 4.339374 5.711487 4.333540 7.201242 0.000000 5.159853 2.133906 4.108481 2.783846 5.115252 2.862137 4.777367 5.188088 4.208402 1.107565 6.120976 2.367622 4.535700 5.836832 4.871407 6.212657 1.805292 0.000000 5.159887 2.133913 4.108265 2.783726 5.115039 2.862115 4.777153 5.187949 4.208347 1.107566 6.120711 2.367749 4.876349 5.835627 4.531352 6.212511 1.805301 1.810140 0.000000 1.7109036 0.7636041 0.5315496 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 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= 16889 LenC2= 3213 LenP2D= 11240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.22D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -844.723524516533 -844.777668270328 -0.054143753795 -844.903428221450 -0.125759951122 -844.903096109384 0.000332112066 -844.920694142196 -0.017598032812 -844.920980820091 -0.000286677895 -844.920992436052 -0.000011615960 -844.921003216383 -0.000010780331 -844.921042130715 -0.000038914332 -844.921042229279 -0.000000098564 -844.921042225789 0.000000003490 -844.921042365174 -0.000000139385 -844.921042373478 -0.000000008304 -844.921042373711 -0.000000000233 -844.921042373748 -0.000000000037 -844.921042373748 0.000000000000 -844.921042374 16 8.422501137352e+02 -3.145099618959e+03 8.803202820731e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.81341092e-01 2.94026624e-01 5.87944801e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.039560861 0.021751214 -0.000024003 0.009931913 0.000127143 0.000013161 -0.000924187 0.001970405 -0.000014355 0.001905132 -0.015575278 0.000001140 -0.004306954 -0.005372969 -0.000007682 0.001065928 0.002881857 0.000000093 0.011841916 -0.002040334 -0.000028716 -0.003559351 -0.009263115 0.000002825 0.019184251 -0.008967763 0.000011914 0.012692895 -0.005315607 0.000009516 0.000958766 -0.003154105 -0.000003046 -0.000701976 0.004753655 -0.000001747 0.002702496 0.001076186 0.001542690 -0.003288511 -0.004558266 -0.000008505 0.002674884 0.001078774 -0.001483657 -0.004005019 -0.000859976 -0.000003121 0.000085216 0.008485539 0.000000167 -0.003349504 0.006494553 0.005135187 -0.003347033 0.006488085 -0.005141861 0.039560861 0.008013750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -844.928514209759 -844.928580806585 -0.000066596826 -844.928569827504 0.000010979081 -844.928586981034 -0.000017153530 -844.928566141778 0.000020839257 -844.928566177333 -0.000000035556 -844.928566312136 -0.000000134803 -844.928566407228 -0.000000095092 -844.928566417898 -0.000000010670 -844.928566418018 -0.000000000120 -844.928566418044 -0.000000000026 -844.928566418048 -0.000000000004 -844.928566418 12 8.416889506477e+02 -3.124396229003e+03 8.703043734333e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698176 -18.801084 -9.972468 -9.965007 -9.957814 -9.919967 -9.917765 -9.913443 -9.911812 -9.890758 -9.177199 -7.002896 -6.989234 -6.988984 -0.976235 -0.805193 -0.760734 -0.696181 -0.690025 -0.647438 -0.609343 -0.553059 -0.530691 -0.476613 -0.444812 -0.434787 -0.420709 -0.405926 -0.382829 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57.407508 57.400823 57.392388 57.393509 57.383467 105.841828 561.924069 8.416889506477D+02 PT323.300S 2018-04-24T15:06:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O C C C C C C C C H H H H H H H H H -0.029764 -0.259104 0.360560 0.224910 -0.386848 -0.329906 -0.795998 -0.252810 -0.150419 -0.539403 0.242209 0.269034 0.238896 0.218456 0.238966 0.253337 0.245498 0.226198 0.226187 0.00000 -9.91997 -9.91776 -9.91344 -9.91181 -9.89076 -9.17720 -7.00290 -6.98923 -6.98898 -0.97624 -0.80519 -0.76073 -0.69618 -0.69003 -0.64744 -0.60934 -0.55306 -0.53069 -0.47661 -0.44481 -0.43479 -0.42071 -0.40593 -0.38283 -0.37390 -0.37255 -0.35196 -0.33965 -0.32948 -0.31840 -0.30205 -0.28904 -0.26652 -0.26468 -0.22154 -0.19688 -0.04141 -0.03420 -0.01382 0.03653 0.08507 0.09453 0.10197 0.12052 0.13193 0.14220 0.15829 0.16083 0.16446 0.17520 0.18227 0.18407 0.20709 0.22214 0.23446 0.25561 0.26601 0.27386 0.28069 0.28931 0.30629 0.31323 0.34618 0.34758 0.36398 0.37666 0.37926 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69818 -18.80108 -9.97247 -9.96501 -9.95781 -9.91997 -9.91776 -9.91344 -9.91181 -9.89076 -9.17720 -7.00290 -6.98923 -6.98898 -0.97624 -0.80519 -0.76073 -0.69618 -0.69003 -0.64744 -0.60934 -0.55306 -0.53069 -0.47661 -0.44481 -0.43479 -0.42071 -0.40593 -0.38283 -0.37390 -0.37255 -0.35196 -0.33965 -0.32948 -0.31840 -0.30205 -0.28904 -0.26652 -0.26468 -0.22154 -0.19688 -0.04141 -0.03420 -0.01382 0.03653 0.08507 0.09453 0.10197 0.12052 0.13193 0.14220 0.15829 0.16083 0.16446 0.17520 0.18227 0.18407 0.20709 0.22214 0.23446 0.25561 0.26601 0.27386 0.28069 0.28931 0.30629 0.31323 0.34618 0.34758 0.36398 0.37666 0.37926 0.39195 0.39335 0.41052 0.41262 0.42985 0.44065 0.44667 0.49504 0.51230 0.53354 0.55342 0.60243 0.62308 0.64053 0.67005 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-0.00987 0.00255 0.02728 0.00765 0.04938 -0.00643 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 0.74383 1.22403 0.97454 1.01044 1.08607 0.93062 1.78700 1.79808 1.80252 0.22859 0.22773 0.22797 0.72221 0.86318 0.91352 0.66777 0.87959 0.98715 1.13233 0.85936 0.94479 0.90342 1.10984 1.01080 1.30857 0.33292 0.18538 0.48183 1.17437 0.81402 0.75555 0.38008 0.91591 0.89024 0.78312 -0.09328 -0.17736 0.21426 1.17446 0.81389 0.77363 0.34910 0.80095 0.91113 0.81744 0.02155 -0.08666 0.20488 1.17441 0.81407 0.75420 0.53742 0.90726 0.93735 0.76334 0.02711 0.20372 0.25327 1.17428 0.81409 0.74477 0.51062 0.88822 0.94260 0.82045 -0.03889 0.17511 0.27777 1.17419 0.81433 0.72395 0.72298 0.88666 0.91401 0.93155 0.16116 0.21452 0.23740 1.17435 0.81413 0.75031 0.51881 0.93810 0.89645 0.79211 0.13681 -0.00040 0.23858 1.17451 0.81394 0.74722 0.67648 0.78949 0.90725 0.83237 -0.04767 -0.03558 0.24949 1.17435 0.81431 0.74836 0.68900 0.98055 0.68787 0.96634 0.23324 0.05529 0.18762 0.51538 0.24733 0.51140 0.22246 0.50642 0.25358 0.51136 0.27445 0.50643 0.25351 0.51154 0.23450 0.51280 0.24065 0.51125 0.26436 0.51125 0.26437 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O C C C C C C C C H H H H H H H H H -0.074851 -0.269247 0.343102 0.219612 -0.372130 -0.309029 -0.780740 -0.259242 -0.107486 -0.536929 0.237287 0.266138 0.239993 0.214187 0.240059 0.253963 0.246549 0.224383 0.224381 0.00000 8.49473033e-01 2.08099896e-01 5.31868105e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1591 0.5289 0.0014 2.2230 -69.9405 -54.6538 -69.0733 6.0741 -0.0002 0.0028 -5.3846 9.9020 -4.5174 6.0741 -0.0002 0.0028 79.0134 -15.2599 0.0288 32.9186 -12.1888 0.0073 24.5618 -4.3784 0.0088 -0.0103 -1693.7559 -816.8382 -86.5135 113.9601 -0.4937 105.0275 0.0972 -0.4707 0.0181 -390.3662 -299.2367 -170.8269 0.0261 -0.1295 20.5107 0 -844.9285664 9.063E-9 2.214E-4 -4.0033225,7.3619182,-3.3585957,4.5159274,-0.0001793,0.0020486 C01 [X(C8H9Cl1O1)] 0.849473 0.2080999 0.0005319 @ -0.000027182 -0.000051250 -0.000000012 -0.000476785 -0.000216497 -0.000001711 0.000108512 -0.000146218 0.000001483 0.000399242 0.000245407 0.000005315 0.000345348 -0.000472747 -0.000005050 0.000016425 0.000753632 -0.000000252 -0.000269494 -0.000073666 0.000005648 -0.000697167 0.000323164 -0.000000722 0.000338463 -0.000419272 0.000000133 -0.000437651 -0.000032976 0.000000362 0.000052637 0.000097628 0.000000804 0.000110101 -0.000075354 0.000000503 0.000032752 -0.000068222 -0.000058946 0.000136536 0.000115857 0.000001173 0.000032744 -0.000075650 0.000050893 0.000108601 0.000169168 0.000000302 -0.000006910 0.000075899 -0.000000167 0.000116836 -0.000074541 -0.000131467 0.000116990 -0.000074361 0.000131711 147.538 AuxInfo=1/0/N:7,10,5,8,6,3,9,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19ClOC3C3C3C3CC3C3CHHHHHHHHH/rB:;;s2s3;s3;s4;s3;s5;s1s6s8;s2;s5;s6;s7;s7;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000292858 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H9ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 147.538 0 1 AuxInfo=1/0/N:7,10,5,8,6,3,9,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19ClOC3C3C3C3CC3C3CHHHHHHHHH/rB:;;s2s3;s3;s4;s3;s5;s1s6s8;s2;s5;s6;s7;s7;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3352.inp" -scrdir="/scratch/" chk=000292858-Freq.chk nprocshared=4 mem=3GB #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 000292858 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000774 0.000221 0.008438 0.003475 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.493786e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 567.4743453647 126 288 126 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.538 AuxInfo=1/0/N:7,10,5,8,6,3,9,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19ClOC3C3C3C3CC3C3CHHHHHHHHH/rB:;;s2s3;s3;s4;s3;s5;s1s6s8;s2;s5;s6;s7;s7;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.269774 0.000000 4.657797 2.388097 0.000000 4.102827 1.404301 1.427636 0.000000 4.108691 3.676868 1.411261 2.427942 0.000000 2.785540 2.484864 2.480460 1.415753 2.820232 0.000000 6.171365 2.779986 1.513798 2.549032 2.562815 3.859691 0.000000 2.799297 4.234549 2.478650 2.832537 1.417025 2.463950 3.874306 0.000000 1.829376 3.739610 2.828482 2.424171 2.414843 1.408022 4.342154 1.403101 0.000000 5.435637 1.465708 3.735927 2.458998 4.886018 2.875128 4.243711 5.137512 4.281887 0.000000 4.968924 4.548972 2.163420 3.422391 1.096136 3.916358 2.765994 2.169911 3.406975 5.853090 0.000000 2.892031 2.779491 3.478286 2.197965 3.912461 1.092427 4.745734 3.443440 2.169417 2.573022 5.008544 0.000000 6.642336 2.750648 2.172293 2.861966 3.294673 4.204929 1.105547 4.519649 4.846099 4.123544 3.539509 4.975342 0.000000 6.660759 3.871553 2.168784 3.466973 2.667970 4.648228 1.103356 4.083372 4.857110 5.337136 2.409438 5.622103 1.794105 0.000000 6.642314 2.745817 2.172248 2.859548 3.296690 4.203260 1.105499 4.521167 4.846089 4.118436 3.542853 4.972874 1.768838 1.794213 0.000000 2.939805 5.327566 3.467799 3.925744 2.192043 3.453485 4.753847 1.093209 2.178665 6.207527 2.511346 4.341728 5.427113 4.772577 5.429348 0.000000 6.535197 2.048364 4.435830 3.332502 5.708290 3.947106 4.611288 6.116841 5.347090 1.099653 6.597333 3.666724 4.339375 5.711487 4.333540 7.201243 0.000000 5.159852 2.133906 4.108482 2.783846 5.115253 2.862138 4.777367 5.188088 4.208402 1.107565 6.120977 2.367622 4.535701 5.836832 4.871407 6.212658 1.805292 0.000000 5.159886 2.133912 4.108265 2.783726 5.115039 2.862116 4.777153 5.187949 4.208347 1.107566 6.120711 2.367749 4.876348 5.835627 4.531352 6.212511 1.805301 1.810139 0.000000 C8H9ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.538 AuxInfo=1/0/N:7,10,5,8,6,3,9,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19ClOC3C3C3C3CC3C3CHHHHHHHHH/rB:;;s2s3;s3;s4;s3;s5;s1s6s8;s2;s5;s6;s7;s7;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 1.7109035 0.7636042 0.5315496 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= 16889 LenC2= 3213 LenP2D= 11240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.22D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -844.748843791644 -844.794782799155 -0.045939007511 -844.912297422068 -0.117514622913 -844.910505975890 0.001791446178 -844.926936699613 -0.016430723723 -844.928515542458 -0.001578842844 -844.928537172571 -0.000021630113 -844.928551370993 -0.000014198423 -844.928552182558 -0.000000811565 -844.928583743123 -0.000031560565 -844.928583859203 -0.000000116080 -844.928583817590 0.000000041613 -844.928583897840 -0.000000080250 -844.928583903126 -0.000000005286 -844.928583903334 -0.000000000208 -844.928583903340 -0.000000000006 -844.928583903350 -0.000000000009 -844.928583903 17 8.416891655207e+02 -3.124396910022e+03 8.703048152329e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 402653184 MDV= 370573248 LenX= 370573248 LenY= 370556931 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33059157. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.81D-15 1.67D-09 XBig12= 2.60D+02 9.81D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.81D-15 1.67D-09 XBig12= 7.50D+01 1.43D+00. 57 vectors produced by pass 2 Test12= 5.81D-15 1.67D-09 XBig12= 4.55D-01 1.45D-01. 57 vectors produced by pass 3 Test12= 5.81D-15 1.67D-09 XBig12= 2.64D-04 2.24D-03. 38 vectors produced by pass 4 Test12= 5.81D-15 1.67D-09 XBig12= 2.94D-08 2.15D-05. 6 vectors produced by pass 5 Test12= 5.81D-15 1.67D-09 XBig12= 2.04D-12 2.32D-07. 2 vectors produced by pass 6 Test12= 5.81D-15 1.67D-09 XBig12= 7.00D-16 5.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 274 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.593 -0.643 110.955 0.006 -0.001 48.651 251.049 -0.267 204.587 0.013 -0.001 72.275 (Enter /mnt/data/applications/G09/g09/l716.exe) PT474.500S 2018-04-24T15:08:19.000+02:00 -100.69815 -18.80107 -9.97247 -9.96500 -9.95781 -9.91997 -9.91776 -9.91344 -9.91181 -9.89076 -9.17718 -7.00287 -6.98921 -6.98896 -0.97623 -0.80519 -0.76073 -0.69618 -0.69002 -0.64744 -0.60934 -0.55306 -0.53069 -0.47661 -0.44481 -0.43478 -0.42070 -0.40592 -0.38282 -0.37390 -0.37255 -0.35196 -0.33965 -0.32948 -0.31840 -0.30205 -0.28904 -0.26651 -0.26468 -0.22153 -0.19688 -0.04140 -0.03420 -0.01382 0.03654 0.08509 0.09453 0.10197 0.12051 0.13193 0.14220 0.15829 0.16084 0.16446 0.17520 0.18225 0.18408 0.20709 0.22218 0.23448 0.25559 0.26601 0.27387 0.28071 0.28923 0.30629 0.31324 0.34619 0.34759 0.36399 0.37668 0.37925 0.39199 0.39338 0.41053 0.41267 0.42985 0.44069 0.44670 0.49507 0.51231 0.53356 0.55341 0.60244 0.62311 0.64057 0.67007 0.68826 0.72252 0.73239 0.77777 0.78136 0.81059 0.84965 0.88832 0.90856 0.95484 0.97406 1.00239 1.03922 1.04771 1.07263 1.07493 1.09451 1.11567 1.17244 1.18995 1.22043 1.30178 1.34608 1.41925 1.77381 5.87948 5.91211 5.91699 8.81645 22.26837 22.50597 22.51323 22.57558 22.63126 22.66455 22.68734 22.77876 41.54928 217.71768 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O C C C C C C C C H H H H H H H H H -0.074799 -0.269284 0.343086 0.219680 -0.372125 -0.309069 -0.780742 -0.259238 -0.107521 -0.536914 0.237292 0.266119 0.240005 0.214195 0.240072 0.253954 0.246552 0.224370 0.224368 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O C C C C C C C C -0.074799 -0.269284 0.343086 0.219680 -0.134833 -0.042950 -0.086470 -0.005285 -0.107521 0.158375 0.00000 8.10912038e-01 3.27333907e-01 9.13112115e-06 1.34593466e+02 -6.43109125e-01 1.10955472e+02 5.81113618e-03 -1.24190406e-03 4.86505117e+01 -7.6710 -6.7721 -0.0042 -0.0040 -0.0036 7.6408 96.1022 117.3623 134.6944 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 96.0990 117.3599 134.6809 168.9464 187.9002 246.3309 260.2272 312.8251 334.4378 356.3974 446.6717 500.1010 509.0776 575.8722 631.0938 707.7601 747.9269 804.8734 834.3538 838.4935 936.8273 986.5406 991.0938 1047.4992 1082.8768 1113.1916 1129.4291 1154.3794 1189.2426 1231.5618 1274.9373 1381.1490 1383.3389 1401.3231 1440.0164 1457.4073 1468.1318 1469.6545 1474.6067 1486.5611 1585.9441 1605.0801 2960.1130 2982.8539 3048.8293 3061.7912 3091.1613 3127.5037 3134.6565 3175.1564 3179.8621 2.6436 4.1782 1.1102 4.6819 2.0492 3.3598 1.5378 3.8135 3.8171 9.7546 2.8834 4.6091 4.3539 4.9135 6.8564 2.9899 4.6112 1.2699 6.4265 1.5452 1.3307 2.5570 2.5006 1.5182 2.1236 1.2613 1.5640 1.4243 2.5513 2.6531 1.4474 3.7823 3.5095 1.3336 1.2312 1.0453 1.0494 1.2255 1.1233 2.0304 8.3354 6.4086 1.0330 1.0363 1.1041 1.0969 1.1004 1.0994 1.0898 1.0951 1.0921 0.0144 0.0339 0.0119 0.0787 0.0426 0.1201 0.0614 0.2199 0.2515 0.7300 0.3389 0.6792 0.6648 0.9600 1.6089 0.8824 1.5198 0.4847 2.6359 0.6401 0.6881 1.4663 1.4472 0.9815 1.4671 0.9209 1.1754 1.1183 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