Gaussian 09 GINC-KIMIK2031 CBGUSER 000045918 EM64L-G09RevD.01 14-May-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 155.5154 0 1 AuxInfo=1/0/N:9,10,7,8,6,5,1,4,3,2/rA:21ClOOOCCCCCCHHHHHHHHHHH/rB:;;;s2s3;s2;s3s6;s1s5;s5;s4s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4216.inp" -scrdir="/scratch/" chk=000045918.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 000045918 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 8 5 6 5 7 10 21 8 9 7 10 11 12 13 14 15 16 17 18 19 20 1.7734 1.4371 1.4303 1.4372 1.4283 1.4197 0.9726 1.5234 1.5235 1.5093 1.5137 1.0972 1.0957 1.0931 1.0949 1.095 1.0968 1.0941 1.0953 1.0949 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|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 10 2 2 2 3 3 8 2 2 2 7 7 10 3 3 3 6 6 12 1 1 1 5 5 14 5 5 5 16 16 17 4 4 4 6 6 19 2 3 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 9 9 9 9 9 9 10 10 10 10 10 10 6 7 21 3 8 9 8 9 9 7 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 18 17 18 18 6 19 20 19 20 20 104.6438 104.6466 107.5117 109.6496 108.5809 109.3246 109.3029 108.6412 111.3262 103.0257 110.5824 106.7724 113.9561 111.2547 110.7626 103.1131 108.0327 110.477 112.4618 113.2833 109.2225 110.2326 108.8733 107.3239 111.6889 110.9251 107.6529 109.9585 112.926 111.3473 106.2432 106.5518 109.4966 109.0156 107.6245 108.3468 111.6306 111.2269 108.8764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 7 7 7 5 5 5 21 21 21 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 8 8 8 2 2 2 10 10 10 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 6 6 6 5 5 5 7 7 7 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 3 8 9 7 10 11 2 8 9 6 12 13 6 19 20 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 3 12 13 3 12 13 3 12 13 4 19 20 4 19 20 4 19 20 -12.4424 -131.8051 106.5623 31.005 153.1492 -86.2753 -12.6212 106.297 -132.0463 31.1498 -88.0856 152.4971 -58.2477 62.9898 -179.4297 -60.7649 178.0633 57.9657 179.6555 58.4837 -61.6139 59.6345 -61.5374 178.3651 -67.3322 51.1384 174.8059 52.296 170.7665 -65.5659 172.7076 -68.8219 54.8457 -39.2027 76.9171 -158.6278 -159.0467 -42.9269 81.5282 74.8637 -169.0165 -44.5614 64.0423 -54.7201 -176.5495 179.5289 60.7666 -61.0628 -54.1234 -172.8857 65.2848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 126 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 21 21 21 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= 3741 NPrTT= 18387 LenC2= 3567 LenP2D= 12417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.96D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00253 0.00470 0.00539 0.00961 0.01209 0.03869 0.04560 0.04751 0.05221 0.05310 0.05582 0.05702 0.05772 0.05815 0.05917 0.06055 0.08157 0.08748 0.10025 0.11035 0.11247 0.11725 0.13579 0.14481 0.15308 0.15883 0.15908 0.16006 0.16070 0.16349 0.17588 0.18556 0.20395 0.22008 0.22828 0.24231 0.29390 0.30037 0.30611 0.31442 0.33996 0.34075 0.34175 0.34215 0.34236 0.34273 0.34341 0.34410 0.34477 0.34795 0.35694 0.36891 0.38766 0.40027 0.44293 0.53254 RFO step: Lambda=-4.03750630D-08. 1 2 0.00105487 0.00000079 0.00000489 0.00000486 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 3.56164 2.78628 2.82035 2.83576 2.80293 2.76283 1.87492 2.89927 2.88490 2.90789 2.89006 2.09426 2.09441 2.08142 2.07691 2.07638 2.08362 2.08265 2.08574 2.09911 2.08504 1.87316 1.88080 1.87900 1.84722 1.89667 1.95495 1.83544 1.89547 2.02236 1.78157 1.85420 1.90572 2.03439 1.95004 1.92635 1.81209 1.92599 1.86650 1.94425 1.98627 1.92377 1.96240 1.84911 1.85120 1.92688 1.92659 1.94553 1.91501 1.92338 1.92278 1.90555 1.89454 1.90220 1.93987 1.94481 1.83862 1.90324 1.92954 1.90709 -0.34101 -2.30469 1.72173 0.59264 2.73221 -1.47350 -0.06269 1.94336 -2.16464 0.42359 -1.66161 2.52899 -0.96902 1.15769 -3.05938 -1.21213 3.01015 0.85120 3.09957 1.03867 -1.12028 1.00661 -1.05429 3.06995 -0.95775 1.14104 -3.04256 1.07608 -3.10832 -1.00873 3.13614 -1.04827 1.05132 -0.61449 1.45821 -2.63708 -2.62608 -0.55339 1.63451 1.41985 -2.79064 -0.60274 1.10589 -1.04484 3.14129 3.07649 0.92575 -1.17130 -0.95799 -3.10872 1.07742 0.00005 -0.00003 -0.00002 -0.00004 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00016 0.00004 -0.00017 0.00003 0.00004 -0.00003 -0.00007 -0.00010 -0.00019 0.00001 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00003 0.00007 -0.00008 0.00002 0.00013 0.00005 -0.00022 0.00001 0.00001 0.00005 0.00019 -0.00001 -0.00015 -0.00010 0.00015 -0.00009 0.00006 -0.00005 -0.00002 0.00016 -0.00007 -0.00009 -0.00004 -0.00013 -0.00017 0.00013 0.00015 0.00004 -0.00009 0.00007 0.00015 -0.00007 -0.00003 -0.00003 -0.00006 0.00000 0.00004 -0.00004 0.00007 -0.00001 0.00143 0.00134 0.00141 -0.00109 -0.00110 -0.00129 -0.00119 -0.00108 -0.00100 0.00055 0.00035 0.00049 -0.00069 -0.00078 -0.00077 -0.00002 0.00009 -0.00016 -0.00019 -0.00009 -0.00033 -0.00024 -0.00014 -0.00038 -0.00045 -0.00055 -0.00045 -0.00041 -0.00052 -0.00041 -0.00036 -0.00047 -0.00036 0.00028 0.00034 0.00030 0.00021 0.00027 0.00022 0.00029 0.00034 0.00030 0.00008 0.00015 0.00013 0.00027 0.00033 0.00032 0.00030 0.00037 0.00036 0.00004 -0.00006 -0.00005 -0.00010 -0.00005 -0.00009 -0.00001 0.00003 0.00012 0.00002 0.00009 0.00001 0.00002 0.00004 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00002 0.00013 0.00018 0.00002 -0.00006 -0.00002 -0.00003 0.00000 0.00019 -0.00008 0.00009 0.00014 0.00004 -0.00016 0.00003 -0.00010 0.00005 -0.00007 0.00012 -0.00001 0.00001 -0.00008 0.00002 0.00005 -0.00003 -0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00006 0.00003 -0.00010 0.00002 -0.00003 0.00001 -0.00001 0.00003 0.00017 -0.00033 -0.00040 -0.00042 0.00035 0.00030 0.00031 -0.00056 -0.00054 -0.00048 -0.00047 -0.00038 -0.00041 0.00013 0.00008 0.00010 0.00021 0.00016 0.00018 0.00001 -0.00004 -0.00002 -0.00085 -0.00083 -0.00083 -0.00082 -0.00080 -0.00080 -0.00073 -0.00071 -0.00071 0.00058 0.00052 0.00041 0.00043 0.00037 0.00025 0.00069 0.00062 0.00051 0.00070 0.00061 0.00060 0.00082 0.00073 0.00072 0.00063 0.00054 0.00053 0.00030 0.00010 -0.00001 -0.00026 -0.00002 -0.00005 -0.00004 -0.00004 0.00002 -0.00017 0.00010 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00023 0.00012 0.00004 0.00008 0.00002 -0.00025 0.00001 0.00020 -0.00003 0.00029 0.00013 -0.00011 -0.00026 0.00018 -0.00019 0.00012 -0.00013 0.00010 0.00015 -0.00007 -0.00017 -0.00002 -0.00007 -0.00020 0.00008 0.00014 0.00005 -0.00009 0.00006 0.00013 -0.00005 -0.00004 -0.00002 0.00000 0.00003 -0.00006 -0.00001 0.00005 0.00000 0.00142 0.00136 0.00158 -0.00141 -0.00150 -0.00171 -0.00084 -0.00078 -0.00069 -0.00001 -0.00019 0.00002 -0.00116 -0.00115 -0.00118 0.00012 0.00017 -0.00005 0.00001 0.00007 -0.00015 -0.00023 -0.00018 -0.00040 -0.00131 -0.00139 -0.00128 -0.00123 -0.00132 -0.00121 -0.00109 -0.00117 -0.00107 0.00087 0.00086 0.00070 0.00064 0.00063 0.00048 0.00097 0.00097 0.00081 0.00078 0.00075 0.00074 0.00109 0.00106 0.00104 0.00094 0.00091 0.00089 3.56194 2.78638 2.82035 2.83550 2.80291 2.76278 1.87489 2.89923 2.88491 2.90771 2.89016 2.09423 2.09441 2.08145 2.07689 2.07638 2.08364 2.08264 2.08572 2.09912 2.08503 1.87339 1.88092 1.87904 1.84730 1.89669 1.95470 1.83545 1.89568 2.02234 1.78186 1.85433 1.90561 2.03414 1.95022 1.92617 1.81221 1.92587 1.86661 1.94440 1.98621 1.92361 1.96238 1.84904 1.85100 1.92696 1.92673 1.94558 1.91492 1.92344 1.92292 1.90550 1.89450 1.90218 1.93987 1.94484 1.83856 1.90322 1.92958 1.90709 -0.33959 -2.30332 1.72330 0.59123 2.73071 -1.47521 -0.06354 1.94258 -2.16533 0.42358 -1.66180 2.52901 -0.97017 1.15654 -3.06056 -1.21202 3.01032 0.85115 3.09959 1.03874 -1.12043 1.00638 -1.05447 3.06954 -0.95905 1.13965 -3.04385 1.07485 -3.10964 -1.00994 3.13505 -1.04944 1.05025 -0.61362 1.45907 -2.63637 -2.62544 -0.55275 1.63499 1.42082 -2.78968 -0.60193 1.10668 -1.04409 -3.14116 3.07758 0.92681 -1.17025 -0.95705 -3.10781 1.07831 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000012 0.004541 0.001055 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.983941e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 8 5 6 5 7 10 21 8 9 7 10 11 12 13 14 15 16 17 18 19 20 1.8847 1.4744 1.4925 1.5006 1.4832 1.462 0.9922 1.5342 1.5266 1.5388 1.5294 1.1082 1.1083 1.1014 1.0991 1.0988 1.1026 1.1021 1.1037 1.1108 1.1034 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 10 2 2 2 3 3 8 2 2 2 7 7 10 3 3 3 6 6 12 1 1 1 5 5 14 5 5 5 16 16 17 4 4 4 6 6 19 2 3 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 9 9 9 9 9 9 10 10 10 10 10 10 6 7 21 3 8 9 8 9 9 7 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 18 17 18 18 6 19 20 19 20 20 107.324 107.762 107.659 105.838 108.671 112.0105 105.163 108.6025 115.8729 102.0766 106.2379 109.1896 116.5622 111.7292 110.3719 103.8249 110.3513 106.9428 111.3975 113.8052 110.224 112.4374 105.9463 106.066 110.4021 110.3854 111.4704 109.722 110.2014 110.1675 109.1801 108.5492 108.9881 111.1464 111.4297 105.3453 109.0474 110.5544 109.2681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 6 6 6 5 5 5 7 7 7 5 5 5 21 21 21 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 8 8 8 2 2 2 10 10 10 11 11 11 2 2 2 7 7 7 11 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 6 6 6 5 5 5 7 7 7 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 3 8 9 7 10 11 2 8 9 6 12 13 6 19 20 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 3 12 13 3 12 13 3 12 13 4 19 20 4 19 20 4 19 -19.5383 -132.0488 98.6476 33.9558 156.5444 -84.4255 -3.5921 111.3466 -124.0248 24.27 -95.2031 144.9003 -55.5205 66.3308 -175.2896 -69.4502 172.4689 48.7702 177.5924 59.5115 -64.1872 57.6746 -60.4063 175.895 -54.8748 65.3767 -174.3259 61.655 -178.0935 -57.7961 179.6873 -60.0612 60.2362 -35.2075 83.5492 -151.0934 -150.4635 -31.7068 93.6506 81.3512 -159.8921 -34.5347 63.363 -59.865 -180.0171 176.2698 53.0417 -67.1103 -54.8885 -178.1166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.5154 AuxInfo=1/0/N:9,10,7,8,6,5,1,4,3,2/rA:21ClOOOCCCCCCHHHHHHHHHHH/rB:;;;s2s3;s2;s3s6;s1s5;s5;s4s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.023696 0.000000 3.993056 2.349437 0.000000 5.441637 2.857796 4.659253 0.000000 2.708252 1.437105 1.437196 4.242066 0.000000 4.401493 1.430293 2.301373 2.388962 2.269426 0.000000 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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 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 O 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|20 H 1S|2S|21 H 1S|2S 0.74381 1.22407 0.97362 1.01215 1.08216 0.91876 1.80180 1.78494 1.80204 0.22741 0.22862 0.22739 0.91144 0.69917 0.91409 0.92898 0.56850 0.94123 1.13232 0.85934 0.94128 0.91977 0.95336 1.12344 1.36887 0.14918 0.35262 0.47160 1.13234 0.85933 0.94508 0.91116 1.05195 1.07044 1.31649 0.24978 0.28727 0.42058 1.13227 0.85956 0.94303 0.89061 1.16305 1.06372 1.24478 0.39423 0.28025 0.45317 1.17456 0.81383 0.77074 0.36457 0.81434 0.71094 0.94197 -0.07448 0.03803 0.04939 1.17434 0.81401 0.75179 0.50574 0.82495 0.81732 0.95795 0.00887 0.05097 0.17300 1.17430 0.81412 0.74851 0.59684 0.74197 0.95599 0.94120 0.07459 0.18950 0.13651 1.17432 0.81400 0.73159 0.78844 0.94415 0.77700 0.93909 0.23919 0.08776 0.19829 1.17418 0.81426 0.72791 0.67260 0.92404 0.94879 0.86847 0.19764 0.22830 0.13965 1.17431 0.81419 0.74549 0.59934 0.92029 0.83189 0.87815 0.16271 0.12613 0.11056 0.51886 0.22753 0.51993 0.27486 0.51747 0.23777 0.51087 0.21087 0.51324 0.21174 0.51201 0.25635 0.50793 0.24367 0.51152 0.26339 0.51886 0.28074 0.51864 0.26383 0.49278 0.14698 0.0575 2.3243 1.1841 2.6091 -74.1769 -71.1124 -63.9136 3.5705 3.8956 0.7255 -4.4426 -1.3781 5.8207 3.5705 3.8956 0.7255 19.1042 27.0966 -6.6735 29.6597 44.0974 7.0336 14.4951 13.3634 -5.9528 -4.0204 -1621.5305 -613.6873 -293.7397 -43.8140 49.2897 -81.3340 31.2791 10.4485 17.2767 -379.9510 -300.1857 -156.2738 4.8067 11.5488 -31.1408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.5154 AuxInfo=1/0/N:9,10,7,8,6,5,1,4,3,2/rA:21ClOOOCCCCCCHHHHHHHHHHH/rB:;;;s2s3;s2;s3s6;s1s5;s5;s4s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.272075 0.000000 4.144419 2.373502 0.000000 5.666565 2.877823 4.774826 0.000000 2.848403 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2.711150 4.779942 2.163878 3.075546 3.462387 3.527627 1.102604 4.485829 2.655198 4.436503 3.822368 3.858848 4.330741 0.000000 2.867550 2.794770 3.424228 5.175645 2.169603 3.886450 4.374611 2.861754 1.102093 5.085333 3.834433 5.085636 5.058767 3.238141 3.835277 1.796888 0.000000 3.677238 3.436705 2.686601 6.083968 2.170399 4.139718 4.005150 2.863245 1.103728 5.590923 4.089855 4.764515 4.458680 2.698035 3.870682 1.791155 1.795660 0.000000 5.212480 2.641488 3.893909 2.134974 3.812613 2.163705 2.813415 4.316021 5.059172 1.110804 3.090315 2.497746 3.561991 5.260607 3.758617 5.089856 5.432432 5.912024 0.000000 6.510438 3.395476 4.287530 2.051511 4.512444 2.177430 2.939511 5.462489 5.453254 1.103354 2.536067 3.036885 3.161222 6.311993 5.122840 5.112891 5.966815 6.306594 1.805589 0.000000 4.872032 2.453658 4.662631 0.992167 3.912825 2.599893 4.040768 4.674924 4.574637 2.000496 2.898629 4.301453 4.783625 5.730481 4.582257 4.458842 4.534702 5.648923 2.425277 2.872978 0.000000 1.5770361 0.6981270 0.5728112 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 18387 LenC2= 3548 LenP2D= 12258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.41D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -920.087243043222 -920.132301734906 -0.045058691683 -920.260231970964 -0.127930236058 -920.264427711942 -0.004195740978 -920.269850465986 -0.005422754044 -920.269899411974 -0.000048945988 -920.269911550422 -0.000012138448 -920.269912520951 -0.000000970529 -920.270040286539 -0.000127765588 -920.270040464839 -0.000000178300 -920.270040439110 0.000000025729 -920.270040498028 -0.000000058918 -920.270040499258 -0.000000001230 -920.270040499323 -0.000000000065 -920.270040499327 -0.000000000003 -920.270040499324 0.000000000003 -920.270040499 16 9.177962775874e+02 -3.535219959199e+03 1.015198457303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.26168036e-02 9.14432618e-01 4.65874080e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.015821403 -0.039510617 -0.005120589 0.001120545 -0.023586359 0.008461637 -0.015710418 0.019158279 -0.004447670 0.026764684 -0.012297550 -0.017151579 -0.047442341 -0.015118071 -0.021539228 0.028723185 0.014570598 0.003668210 0.018706800 0.014152384 0.013686127 0.007329133 0.026461190 0.018262668 0.000667178 0.006544527 -0.012209693 -0.006441544 0.001891489 0.004090951 0.008389512 0.005515214 -0.005630003 0.007166836 -0.003470255 0.009716122 -0.000248470 0.005888768 -0.002080661 -0.002401884 0.003113583 -0.003828881 0.004560712 0.000744697 0.003446810 0.005151331 0.003563540 -0.001368901 -0.002277666 -0.005277175 0.003486635 -0.005647354 0.001728153 0.001319015 -0.006473844 0.004900491 0.013075432 0.004815238 0.003197109 -0.002098355 -0.010930232 -0.012169994 -0.003738048 0.047442341 0.013456155 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -920.290747754206 -920.290808371044 -0.000060616838 -920.290808197102 0.000000173943 -920.290809268264 -0.000001071162 -920.290860501490 -0.000051233226 -920.290860611552 -0.000000110061 -920.290860609052 0.000000002499 -920.290860683904 -0.000000074852 -920.290860688050 -0.000000004146 -920.290860688068 -0.000000000018 -920.290860688090 -0.000000000022 -920.290860688 11 9.168770511613e+02 -3.493730326422e+03 9.951559860059e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.690556 -18.789777 -18.789681 -18.763602 -10.026846 -9.974000 -9.969631 -9.961450 -9.959687 -9.897876 -9.169190 -6.995127 -6.981352 -6.980932 -1.002633 -0.935214 -0.911730 -0.781661 -0.736556 -0.677491 -0.636760 -0.621617 -0.566358 -0.528428 -0.488585 -0.458853 -0.445490 -0.431643 -0.421895 -0.400079 -0.395896 -0.373105 -0.366811 -0.353837 -0.351941 -0.343049 -0.327755 -0.301769 -0.279837 -0.262552 -0.254058 -0.239255 -0.232722 -0.221915 -0.036348 0.013870 0.042170 0.061903 0.083616 0.089118 0.097556 0.109803 0.117119 0.125352 0.127492 0.135150 0.147259 0.153400 0.163247 0.174439 0.182448 0.189948 0.195117 0.206646 0.225341 0.252936 0.265153 0.269856 0.283808 0.295063 0.316691 0.338102 0.340756 0.352960 0.360086 0.370293 0.373788 0.392057 0.413058 0.435316 0.459933 0.493576 0.548442 0.599565 0.622904 0.642543 0.712103 0.733143 0.743724 0.774425 0.799016 0.823409 0.837289 0.865378 0.895042 0.909656 0.913109 0.927341 0.978750 0.990921 1.030251 1.040882 1.068459 1.073224 1.085849 1.104551 1.122799 1.126873 1.138523 1.190627 1.213491 1.249939 1.331823 1.640045 1.672387 1.794760 5.904196 5.913048 5.926042 8.661904 22.383284 22.472798 22.550894 22.579725 22.593046 22.623891 41.474607 41.507085 41.556321 217.535049 137.017143 29.117425 29.116971 29.118954 15.961953 15.958162 15.958110 15.956211 15.958855 15.955072 21.398359 20.479561 20.497401 20.498050 2.234764 2.521139 2.795858 2.127231 2.070855 1.792050 1.671146 1.885655 1.599025 1.815184 1.259253 1.371281 1.611652 1.309255 1.365320 1.230549 1.363668 1.617206 1.501488 1.291173 1.725533 1.285247 1.932959 2.330043 2.225560 2.337669 2.327017 2.270215 2.267062 2.311242 2.581449 2.115912 1.939956 1.711733 1.582682 1.700595 1.194802 1.441277 1.451749 1.437674 1.527812 1.561545 1.790128 1.629318 1.241749 1.597518 1.392869 1.127011 1.428370 1.393545 1.669123 1.457112 1.791445 1.468985 1.964962 1.484515 1.527269 1.407583 2.083473 1.949866 2.045443 2.113125 2.295621 2.492079 1.997902 1.984537 2.015124 1.934205 2.258806 2.475421 2.950590 2.468353 3.184962 3.203012 2.598352 2.833185 2.781111 2.808449 2.990453 2.931299 2.942894 2.870512 2.971968 2.974022 3.121366 2.858691 2.772284 3.084522 2.742860 2.895806 2.691066 2.754486 2.645780 2.778514 2.810708 2.737349 2.908559 2.839982 3.042992 4.721816 5.119178 5.432879 16.521277 16.543868 16.544051 34.761098 57.409823 57.418026 57.392855 57.379408 57.381791 57.392637 105.852291 105.843451 105.846432 561.715082 9.168770511613D+02 PT914.100S 2017-05-14T15:16:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O C C C C C C H H H H H H H H H H H 0.009810 -0.271773 -0.244435 -0.424665 0.396114 -0.078949 -0.373540 -0.693822 -0.695833 -0.363053 0.253603 0.205210 0.244761 0.278256 0.275022 0.231639 0.248400 0.225083 0.200395 0.217537 0.360241 0.00000 -9.97400 -9.96963 -9.96145 -9.95969 -9.89788 -9.16919 -6.99513 -6.98135 -6.98093 -1.00263 -0.93521 -0.91173 -0.78166 -0.73656 -0.67749 -0.63676 -0.62162 -0.56636 -0.52843 -0.48858 -0.45885 -0.44549 -0.43164 -0.42189 -0.40008 -0.39590 -0.37310 -0.36681 -0.35384 -0.35194 -0.34305 -0.32775 -0.30177 -0.27984 -0.26255 -0.25406 -0.23925 -0.23272 -0.22191 -0.03635 0.01387 0.04217 0.06190 0.08362 0.08912 0.09756 0.10980 0.11712 0.12535 0.12749 0.13515 0.14726 0.15340 0.16325 0.17444 0.18245 0.18995 0.19512 0.20665 0.22534 0.25294 0.26515 0.26986 0.28381 0.29506 0.31669 0.33810 0.34076 0.35296 0.36009 0.37029 0.37379 0.39206 0.41306 0.43532 0.45993 0.49358 0.54844 0.59956 0.62290 0.64254 0.71210 0.73314 0.74372 0.77443 0.79902 0.82341 0.83729 0.86538 0.89504 0.90966 0.91311 0.92734 0.97875 0.99092 1.03025 1.04088 1.06846 1.07322 1.08585 1.10455 1.12280 1.12687 1.13852 1.19063 1.21349 1.24994 1.33182 1.64005 1.67239 1.79476 5.90420 5.91305 5.92604 8.66190 22.38328 22.47280 22.55089 22.57972 22.59305 22.62389 41.47461 41.50708 41.55632 217.53505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69056 -18.78978 -18.78968 -18.76360 -10.02685 -9.97400 -9.96963 -9.96145 -9.95969 -9.89788 -9.16919 -6.99513 -6.98135 -6.98093 -1.00263 -0.93521 -0.91173 -0.78166 -0.73656 -0.67749 -0.63676 -0.62162 -0.56636 -0.52843 -0.48858 -0.45885 -0.44549 -0.43164 -0.42189 -0.40008 -0.39590 -0.37310 -0.36681 -0.35384 -0.35194 -0.34305 -0.32775 -0.30177 -0.27984 -0.26255 -0.25406 -0.23925 -0.23272 -0.22191 -0.03635 0.01387 0.04217 0.06190 0.08362 0.08912 0.09756 0.10980 0.11712 0.12535 0.12749 0.13515 0.14726 0.15340 0.16325 0.17444 0.18245 0.18995 0.19512 0.20665 0.22534 0.25294 0.26515 0.26986 0.28381 0.29506 0.31669 0.33810 0.34076 0.35296 0.36009 0.37029 0.37379 0.39206 0.41306 0.43532 0.45993 0.49358 0.54844 0.59956 0.62290 0.64254 0.71210 0.73314 0.74372 0.77443 0.79902 0.82341 0.83729 0.86538 0.89504 0.90966 0.91311 0.92734 0.97875 0.99092 1.03025 1.04088 1.06846 1.07322 1.08585 1.10455 1.12280 1.12687 1.13852 1.19063 1.21349 1.24994 1.33182 1.64005 1.67239 1.79476 5.90420 5.91305 5.92604 8.66190 22.38328 22.47280 22.55089 22.57972 22.59305 22.62389 41.47461 41.50708 41.55632 217.53505 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 0.00123 -0.00001 -0.00003 0.00054 -0.00007 -0.00036 0.02322 0.01929 -0.00973 0.01251 -0.01055 -0.00186 0.00571 0.00310 0.00032 0.00178 -0.00208 0.00241 0.00113 -0.00221 0.00542 -0.00034 0.00127 -0.00410 0.00039 -0.00101 0.00030 -0.00016 0.00001 0.00019 -0.00028 0.00025 -0.00019 -0.00934 0.00150 -0.00294 0.00004 0.00120 0.00126 -0.00057 -0.00176 0.00125 0.00272 -0.00122 -0.00220 0.00164 0.00070 -0.00204 0.00097 0.00056 -0.00095 -0.00063 0.00132 0.00055 -0.00145 0.00181 0.00271 -0.00154 -0.00080 -0.00063 -0.00172 -0.00113 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-0.07458 -0.10364 -0.04651 -0.09087 -0.07228 0.12354 0.21588 -0.13529 -0.03065 -0.27043 -0.00352 -0.00091 -0.00014 -0.00292 -0.01888 0.00755 -0.00110 0.02357 0.01979 0.00250 -0.04262 0.00195 0.01822 -0.00086 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 O 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 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 O 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|20 H 1S|2S|21 H 1S|2S 0.74383 1.22404 0.97398 1.01233 1.08246 0.92720 1.80045 1.78508 1.80183 0.22789 0.22912 0.22780 0.88983 0.69401 0.90671 0.93287 0.63052 0.96560 1.13243 0.85930 0.94507 0.93771 0.93087 1.11023 1.36011 0.17698 0.37366 0.47877 1.13247 0.85926 0.95120 0.92481 1.01715 1.06178 1.30750 0.27329 0.31439 0.43847 1.13236 0.85949 0.94801 0.90557 1.13934 1.05488 1.24127 0.39115 0.30061 0.46340 1.17471 0.81382 0.77451 0.40139 0.79137 0.69204 0.92623 -0.05620 0.02997 0.04816 1.17448 0.81402 0.75203 0.53321 0.79946 0.79818 0.94805 0.02040 0.04762 0.17888 1.17441 0.81417 0.74789 0.61370 0.70212 0.94566 0.94219 0.06237 0.16910 0.15488 1.17447 0.81398 0.73620 0.79866 0.92701 0.73816 0.92510 0.21240 0.10787 0.18931 1.17421 0.81430 0.72803 0.68131 0.92527 0.94451 0.86056 0.19939 0.21618 0.12877 1.17439 0.81421 0.74389 0.61599 0.92010 0.79819 0.87582 0.15659 0.11466 0.12442 0.51407 0.24152 0.51349 0.28315 0.51325 0.25057 0.50786 0.21957 0.50862 0.21504 0.50895 0.26089 0.50438 0.25442 0.50654 0.26751 0.51144 0.29258 0.51394 0.27250 0.48243 0.15744 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O C C C C C C H H H H H H H H H H H -0.055541 -0.305120 -0.280314 -0.436080 0.404005 -0.066314 -0.326506 -0.623173 -0.672524 -0.338274 0.244409 0.203368 0.236182 0.272567 0.276339 0.230157 0.241202 0.225954 0.195975 0.213554 0.360134 0.00000 1.18203485e-01 1.10212224e+00 2.86032377e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3004 2.8013 0.7270 2.9097 -74.8746 -71.7813 -63.7281 3.7503 4.0336 0.4568 -4.7466 -1.6533 6.3999 3.7503 4.0336 0.4568 30.2551 36.9017 -8.7468 32.4914 50.3269 3.9313 17.7327 15.4017 -8.3895 -3.5012 -1741.3713 -670.8152 -300.1540 -73.8634 53.6397 -108.1238 32.3955 15.6897 18.4161 -418.5311 -319.4052 -167.7898 7.0629 14.0812 -39.8228 0 -920.2908607 7.68E-9 2.472E-5 -3.5289808,-1.2292033,4.7581841,2.7882478,2.9989191,0.3396143 C01 [X(C6H11Cl1O3)] 0.1182035 1.1021222 0.2860324 @ -0.000013993 -0.000056067 -0.000013862 -0.000017003 0.000036883 -0.000046648 0.000014934 -0.000066665 0.000032901 -0.000015318 0.000032321 0.000000204 0.000036242 0.000045305 0.000041170 -0.000070746 0.000025011 0.000004881 -0.000013578 -0.000031374 -0.000030944 0.000021742 0.000067863 -0.000000183 -0.000033855 -0.000026526 -0.000001203 0.000036551 -0.000019767 -0.000001356 0.000016962 -0.000016697 0.000003283 -0.000002197 0.000017745 0.000009429 0.000014214 0.000008304 0.000008320 -0.000000361 -0.000010868 -0.000000864 -0.000004206 -0.000017550 0.000001014 0.000004902 0.000011438 -0.000004772 0.000008715 0.000003040 -0.000011914 0.000005652 -0.000004652 -0.000002420 -0.000005163 -0.000002037 0.000002712 0.000000004 0.000003314 0.000007215 0.000016504 0.000000981 0.000003034 155.5154 AuxInfo=1/0/N:9,10,7,8,6,5,1,4,3,2/rA:21ClOOOCCCCCCHHHHHHHHHHH/rB:;;;s2s3;s2;s3s6;s1s5;s5;s4s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000045918 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H11ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 155.5154 0 1 AuxInfo=1/0/N:9,10,7,8,6,5,1,4,3,2/rA:21ClOOOCCCCCCHHHHHHHHHHH/rB:;;;s2s3;s2;s3s6;s1s5;s5;s4s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22091.inp" -scrdir="/scratch/" chk=000045918-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 000045918 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000283 0.000070 0.057484 0.025049 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.700188e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 661.4064267137 130 296 130 44 44 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.5154 AuxInfo=1/0/N:9,10,7,8,6,5,1,4,3,2/rA:21ClOOOCCCCCCHHHHHHHHHHH/rB:;;;s2s3;s2;s3s6;s1s5;s5;s4s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.272075 0.000000 4.144419 2.373501 0.000000 5.666565 2.877823 4.774825 0.000000 2.848403 1.474434 1.500618 4.320058 0.000000 4.719179 1.492467 2.378799 2.467730 2.389969 0.000000 4.974855 2.357183 1.483249 3.877333 2.410373 1.538788 0.000000 1.884738 2.444621 2.410416 5.205634 1.534228 3.567172 3.354717 0.000000 3.299619 2.488313 2.458457 5.041524 1.526623 3.293120 3.511403 2.593952 0.000000 5.454250 2.417204 3.743712 1.462027 3.673534 1.529352 2.609881 4.544023 4.677966 0.000000 5.296108 2.131424 2.827448 2.697263 2.839209 1.108234 2.204258 4.250854 3.233033 2.178789 0.000000 5.088583 2.818372 2.138179 4.120257 2.967140 2.200150 1.108315 3.453216 4.307622 2.726813 3.107820 0.000000 5.984205 3.315159 2.089349 4.455495 3.276120 2.224689 1.101439 4.316466 4.094401 3.190056 2.468940 1.812604 0.000000 2.428652 3.402114 2.642058 6.222759 2.176559 4.367493 3.862028 1.099052 2.867940 5.471893 4.963016 3.974265 4.670825 0.000000 2.430175 2.612047 2.682006 5.029307 2.176136 3.546316 3.224419 1.098771 3.527391 4.232720 4.443685 2.971234 4.250029 1.816379 0.000000 4.291502 2.705925 2.711149 4.779942 2.163878 3.075545 3.462387 3.527626 1.102604 4.485829 2.655198 4.436503 3.822368 3.858848 4.330740 0.000000 2.867549 2.794770 3.424228 5.175644 2.169603 3.886450 4.374612 2.861753 1.102093 5.085333 3.834433 5.085636 5.058767 3.238141 3.835276 1.796889 0.000000 3.677238 3.436706 2.686601 6.083968 2.170400 4.139718 4.005151 2.863245 1.103728 5.590924 4.089856 4.764515 4.458680 2.698035 3.870681 1.791156 1.795660 0.000000 5.212480 2.641488 3.893908 2.134973 3.812613 2.163705 2.813415 4.316021 5.059172 1.110803 3.090314 2.497747 3.561990 5.260607 3.758617 5.089855 5.432431 5.912024 0.000000 6.510438 3.395476 4.287530 2.051511 4.512443 2.177429 2.939510 5.462489 5.453254 1.103355 2.536066 3.036884 3.161221 6.311992 5.122840 5.112890 5.966814 6.306594 1.805589 0.000000 4.872032 2.453659 4.662631 0.992167 3.912826 2.599894 4.040769 4.674925 4.574637 2.000496 2.898629 4.301453 4.783625 5.730481 4.582257 4.458842 4.534702 5.648923 2.425277 2.872978 0.000000 C6H11ClO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.5154 AuxInfo=1/0/N:9,10,7,8,6,5,1,4,3,2/rA:21ClOOOCCCCCCHHHHHHHHHHH/rB:;;;s2s3;s2;s3s6;s1s5;s5;s4s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5770360 0.6981269 0.5728112 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= 3741 NPrTT= 18387 LenC2= 3548 LenP2D= 12258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.41D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -920.118549510453 -920.149798086633 -0.031248576179 -920.276412733292 -0.126614646659 -920.282911414664 -0.006498681372 -920.290449339695 -0.007537925030 -920.290733063872 -0.000283724177 -920.290746291381 -0.000013227509 -920.290750161539 -0.000003870159 -920.290801806640 -0.000051645100 -920.290802164919 -0.000000358279 -920.290802148954 0.000000015965 -920.290802241167 -0.000000092213 -920.290802244257 -0.000000003090 -920.290802244511 -0.000000000254 -920.290802244535 -0.000000000023 -920.290802244540 -0.000000000005 -920.290802245 16 9.168772602909e+02 -3.493730610389e+03 9.951561211395e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387125. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.73D-15 1.52D-09 XBig12= 8.35D+01 2.69D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.73D-15 1.52D-09 XBig12= 2.73D+01 7.38D-01. 63 vectors produced by pass 2 Test12= 5.73D-15 1.52D-09 XBig12= 1.04D-01 3.83D-02. 63 vectors produced by pass 3 Test12= 5.73D-15 1.52D-09 XBig12= 2.45D-05 4.80D-04. 35 vectors produced by pass 4 Test12= 5.73D-15 1.52D-09 XBig12= 1.44D-09 9.12D-06. 3 vectors produced by pass 5 Test12= 5.73D-15 1.52D-09 XBig12= 2.30D-13 8.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 290 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.481 -7.786 80.828 5.627 -4.016 68.833 140.257 -18.755 141.510 8.596 -12.956 105.314 (Enter /mnt/data/applications/G09/g09/l716.exe) PT617.800S 2017-05-14T15:19:52.000+02:00 -100.69056 -18.78978 -18.78964 -18.76361 -10.02684 -9.97400 -9.96963 -9.96146 -9.95969 -9.89788 -9.16919 -6.99513 -6.98135 -6.98093 -1.00262 -0.93522 -0.91173 -0.78166 -0.73656 -0.67749 -0.63676 -0.62162 -0.56636 -0.52843 -0.48858 -0.45884 -0.44549 -0.43164 -0.42190 -0.40008 -0.39590 -0.37311 -0.36681 -0.35383 -0.35194 -0.34305 -0.32775 -0.30176 -0.27984 -0.26255 -0.25405 -0.23924 -0.23272 -0.22191 -0.03635 0.01386 0.04218 0.06191 0.08364 0.08912 0.09755 0.10981 0.11713 0.12535 0.12750 0.13515 0.14726 0.15341 0.16326 0.17445 0.18245 0.18994 0.19511 0.20666 0.22534 0.25295 0.26515 0.26987 0.28385 0.29507 0.31674 0.33807 0.34075 0.35300 0.36009 0.37032 0.37379 0.39208 0.41305 0.43534 0.46001 0.49360 0.54841 0.59954 0.62290 0.64254 0.71205 0.73310 0.74371 0.77444 0.79902 0.82341 0.83727 0.86538 0.89506 0.90965 0.91310 0.92734 0.97875 0.99091 1.03026 1.04088 1.06846 1.07323 1.08586 1.10455 1.12281 1.12687 1.13853 1.19064 1.21349 1.24995 1.33183 1.64005 1.67240 1.79479 5.90416 5.91304 5.92599 8.66190 22.38328 22.47280 22.55089 22.57972 22.59305 22.62389 41.47461 41.50710 41.55635 217.53505 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O C C C C C C H H H H H H H H H H H -0.055586 -0.305258 -0.280431 -0.436089 0.404378 -0.066329 -0.326313 -0.623328 -0.672619 -0.338253 0.244428 0.203318 0.236144 0.272600 0.276344 0.230148 0.241212 0.225962 0.195969 0.213561 0.360144 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O O O C C C C C C -0.055586 -0.305258 -0.280431 -0.075945 0.404378 0.178100 0.113148 -0.074385 0.024703 0.071277 0.00000 -3.43257072e-01 1.03026008e+00 -3.62394867e-01 9.64808378e+01 -7.78631318e+00 8.08281019e+01 5.62741334e+00 -4.01602620e+00 6.88331135e+01 -13.6159 -9.2390 -6.4398 -0.0024 0.0006 0.0013 25.9883 60.5501 79.6394 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1677 60.4309 79.5585 109.0683 174.0583 194.3717 207.5853 290.1668 318.4499 355.1583 395.9192 443.3511 458.5157 465.1401 591.3719 633.7746 682.2080 735.2830 783.3559 846.8098 884.9538 915.7673 937.4904 962.3789 983.1602 1031.8555 1066.1231 1073.7381 1089.1951 1103.9558 1166.3158 1197.3856 1222.0215 1256.3280 1266.8824 1271.7373 1302.5422 1333.3616 1353.4482 1387.0775 1391.7742 1424.8856 1455.3483 1457.4278 1464.1233 1472.4795 2965.3612 2983.9000 3002.5802 3005.1383 3070.4276 3077.3653 3093.8275 3105.8560 3117.3605 3160.5884 3551.8379 4.8290 5.0140 3.4868 3.3200 2.7337 1.4483 2.0528 5.0659 2.5335 3.5470 3.5121 1.9772 1.5602 2.9574 3.1704 4.6208 6.8245 5.7947 2.7986 4.4211 1.7221 1.8260 2.1303 3.1093 4.2768 3.1351 1.4838 2.0189 2.1415 1.9672 1.2215 1.2387 1.7110 2.9671 1.3020 1.3324 1.2835 1.2218 1.3277 1.2538 1.3178 1.0981 1.0850 1.0482 1.0595 1.0914 1.0677 1.0687 1.0740 1.0418 1.0562 1.0966 1.1005 1.1000 1.1004 1.1115 1.0658 0.0018 0.0108 0.0130 0.0233 0.0488 0.0322 0.0521 0.2513 0.1514 0.2636 0.3244 0.2290 0.1933 0.3770 0.6533 1.0935 1.8714 1.8458 1.0118 1.8679 0.7946 0.9022 1.1031 1.6967 2.4357 1.9667 0.9937 1.3714 1.4968 1.4125 0.9790 1.0464 1.5055 2.7592 1.2312 1.2697 1.2831 1.2798 1.4329 1.4212 1.5040 1.3136 1.3539 1.3118 1.3382 1.3942 5.5317 5.6065 5.7049 5.5432 5.8670 6.1189 6.2062 6.2516 6.3003 6.5417 7.9221 2.6520 3.3414 0.8108 5.0591 4.1942 4.0975 1.0724 1.2666 3.0198 6.7869 6.6687 76.7933 109.3556 13.8853 5.6812 6.4587 53.3482 18.2373 26.9886 41.8801 4.9321 5.9255 15.1665 73.3181 105.6108 19.8786 44.3766 3.9187 56.1475 7.1130 20.3261 20.4671 73.8015 32.9739 2.2860 6.9701 11.9676 6.8539 9.1427 42.4009 26.1139 11.0547 3.4561 13.6216 4.1283 7.0219 32.9841 50.9707 40.8548 27.9304 9.6241 19.6925 30.5681 19.0486 9.7575 7.6436 10.7627 17 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.16 0.06 0.08 -0.01 -0.06 -0.22 0.03 -0.06 -0.12 -0.09 0.04 0.03 -0.01 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