Gaussian 09 GINC-KIMIK2034 CBGUSER 000182271 EM64L-G09RevD.01 17-Oct-2017 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 167.10176099999995 0 1 AuxInfo=1/0/N:9,10,8,6,7,5,3,4,2,1/E:(1,2)(4,5)(7,8)/rA:25SPOOCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s3;s4;s5;s6;s7;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-934.inp" -scrdir="/scratch/" chk=000182271.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 000182271 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 32 31 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 5 3 4 6 7 8 11 12 9 13 14 10 15 16 17 18 19 20 21 22 23 24 25 2.1101 1.8457 1.7073 1.6901 1.4438 1.4583 1.5131 1.1058 1.1044 1.5218 1.1124 1.1047 1.5203 1.1075 1.1045 1.0993 1.1 1.0988 1.0968 1.0956 1.0985 1.0939 1.0974 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 1 1 3 2 2 1 1 1 8 8 11 3 3 3 9 9 13 4 4 4 10 10 15 5 5 5 17 17 18 6 6 6 20 20 21 7 7 7 23 23 24 1 2 2 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 5 3 4 4 6 7 8 11 12 11 12 12 9 13 14 13 14 14 10 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 103.6423 99.2263 95.2005 96.9529 115.9149 114.9916 105.1193 110.077 110.6971 111.3204 111.428 108.2025 112.3138 100.2326 111.4047 111.2075 112.5537 108.419 102.9368 108.9841 110.6147 111.7203 111.7513 110.5701 112.3228 112.1952 110.97 106.9896 107.0839 106.9633 110.9322 113.1188 110.9404 106.9833 107.1724 107.4091 111.7499 111.2752 110.4185 108.6112 108.2954 106.2911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 2 2 2 1 4 1 3 2 2 2 2 2 2 1 1 1 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 5 5 5 3 3 4 4 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 4 8 11 12 6 6 7 7 9 13 14 10 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 -154.3096 107.7622 178.2881 -61.7294 57.8494 97.7535 -165.7975 165.9621 65.9829 75.4409 -166.4317 -51.8735 174.4044 -66.8725 54.8894 -60.5608 60.0145 179.6069 -179.7152 -59.14 60.4525 59.3942 179.9695 -60.4381 158.4798 -81.2988 39.4779 47.0585 167.2798 -71.9434 -74.8211 45.4002 166.177 174.2471 -64.1463 53.6397 57.4526 179.0592 -63.1548 -67.0286 54.5779 172.3639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 150 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 25 25 25 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= 4851 NPrTT= 22831 LenC2= 4463 LenP2D= 13740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.73D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00239 0.00358 0.00471 0.00547 0.00605 0.01224 0.01512 0.02034 0.04966 0.05493 0.05496 0.05578 0.05633 0.05703 0.05733 0.05735 0.05765 0.05819 0.05982 0.06327 0.10947 0.11223 0.11996 0.12852 0.13379 0.13460 0.13978 0.14301 0.15398 0.15828 0.16010 0.16014 0.16089 0.16114 0.16159 0.16247 0.16358 0.17030 0.20391 0.21613 0.22622 0.23231 0.24322 0.24835 0.27666 0.28545 0.30433 0.30593 0.31730 0.32511 0.32859 0.33087 0.33188 0.33222 0.33528 0.33708 0.33763 0.33810 0.33897 0.33993 0.34071 0.34322 0.34406 0.35292 0.35704 0.37653 0.40474 0.42937 RFO step: Lambda=-1.24003313D-07. 1 2 3 0.00220942 0.00000835 0.00000000 0.00000311 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 4.42333 3.60679 3.37053 3.31817 2.79360 2.81853 2.89929 2.08475 2.08551 2.90252 2.08502 2.09631 2.88537 2.08709 2.09773 2.08906 2.08645 2.09297 2.09060 2.08951 2.08626 2.09045 2.08490 2.08457 1.69882 1.78331 1.67702 1.65593 2.08214 2.07846 1.97445 1.81338 1.88261 1.94954 1.95286 1.88336 1.96899 1.81317 1.90214 1.93376 1.94586 1.89418 1.84872 1.90032 1.91349 1.95378 1.94343 1.90293 1.94059 1.93690 1.92841 1.88404 1.88411 1.88784 1.92078 1.95004 1.92909 1.88458 1.88890 1.88874 1.92155 1.93267 1.92441 1.89735 1.89578 1.89129 -2.25805 2.34362 1.49733 -2.66834 -0.67225 1.13412 2.83254 2.73998 0.94534 1.26976 -2.91813 -0.90147 3.12409 -1.05512 1.02535 -1.11806 0.97929 3.07334 3.12633 -1.05951 1.03455 1.01268 3.11003 -1.07910 3.04056 -1.14918 0.95515 1.01607 3.10951 -1.06934 -1.09555 0.99789 3.10222 3.13823 -1.04624 1.04676 1.06936 -3.11512 -1.02211 -1.06584 1.03286 3.12587 -0.00004 -0.00005 0.00001 0.00003 0.00004 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00004 0.00011 -0.00007 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00008 0.00002 0.00003 0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00005 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00038 -0.00012 -0.00027 0.00025 -0.00009 -0.00007 -0.00008 0.00003 -0.00008 0.00001 0.00001 0.00004 0.00002 0.00003 0.00003 0.00005 0.00001 -0.00001 0.00005 0.00006 -0.00003 -0.00002 0.00001 0.00000 0.00019 -0.00006 -0.00036 0.00002 0.00048 -0.00058 0.00005 -0.00008 0.00001 0.00003 -0.00003 0.00001 -0.00020 0.00009 0.00000 0.00020 0.00003 -0.00012 0.00003 -0.00003 0.00022 -0.00010 -0.00005 -0.00007 0.00016 -0.00005 -0.00003 0.00004 -0.00007 -0.00006 -0.00010 0.00000 0.00028 -0.00002 -0.00004 -0.00011 0.00003 0.00001 -0.00006 0.00004 -0.00002 -0.00001 0.00092 0.00100 -0.00050 -0.00048 -0.00050 -0.00211 -0.00248 0.00224 0.00234 0.00204 0.00223 0.00214 -0.00202 -0.00213 -0.00210 0.00023 0.00035 0.00023 0.00027 0.00040 0.00027 0.00026 0.00039 0.00026 0.00124 0.00114 0.00118 0.00112 0.00102 0.00106 0.00111 0.00101 0.00105 -0.00046 -0.00038 -0.00043 -0.00040 -0.00032 -0.00036 -0.00021 -0.00013 -0.00017 -0.00030 -0.00009 0.00003 0.00011 0.00009 0.00003 0.00007 -0.00002 0.00002 -0.00008 -0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00011 0.00003 -0.00003 -0.00017 0.00012 -0.00041 0.00006 -0.00001 0.00008 -0.00017 0.00006 -0.00001 -0.00016 0.00003 0.00019 -0.00003 0.00001 -0.00003 0.00002 -0.00007 -0.00007 0.00002 0.00008 0.00002 -0.00007 0.00000 -0.00003 0.00008 -0.00003 0.00005 0.00038 -0.00024 -0.00028 0.00002 0.00009 0.00004 -0.00002 0.00004 0.00000 0.00000 -0.00002 0.00000 -0.00036 -0.00018 0.00012 -0.00006 -0.00005 -0.00012 -0.00019 0.00216 0.00215 0.00025 0.00015 0.00021 -0.00109 -0.00109 -0.00116 -0.00018 -0.00012 -0.00007 -0.00008 -0.00003 0.00002 0.00001 0.00007 0.00012 -0.00061 -0.00049 -0.00079 -0.00053 -0.00041 -0.00071 -0.00047 -0.00035 -0.00065 -0.00021 -0.00020 -0.00017 -0.00014 -0.00013 -0.00010 -0.00024 -0.00022 -0.00020 -0.00067 -0.00022 -0.00024 0.00036 0.00001 -0.00004 -0.00001 0.00001 -0.00006 -0.00006 -0.00001 0.00003 0.00003 0.00005 0.00003 0.00001 0.00001 0.00000 0.00003 0.00006 -0.00002 -0.00001 0.00000 0.00001 0.00008 -0.00003 -0.00040 -0.00015 0.00060 -0.00099 0.00011 -0.00009 0.00009 -0.00014 0.00003 -0.00001 -0.00036 0.00012 0.00019 0.00017 0.00004 -0.00015 0.00006 -0.00010 0.00015 -0.00008 0.00003 -0.00005 0.00009 -0.00005 -0.00006 0.00012 -0.00010 0.00000 0.00028 -0.00024 0.00000 -0.00001 0.00005 -0.00007 0.00001 0.00005 -0.00006 0.00004 -0.00004 -0.00001 0.00057 0.00082 -0.00037 -0.00054 -0.00055 -0.00222 -0.00267 0.00440 0.00449 0.00229 0.00238 0.00235 -0.00310 -0.00322 -0.00325 0.00005 0.00023 0.00016 0.00019 0.00037 0.00029 0.00027 0.00045 0.00038 0.00063 0.00065 0.00039 0.00059 0.00061 0.00035 0.00064 0.00066 0.00040 -0.00067 -0.00058 -0.00060 -0.00054 -0.00045 -0.00047 -0.00044 -0.00035 -0.00037 4.42265 3.60658 3.37029 3.31853 2.79361 2.81849 2.89928 2.08476 2.08545 2.90245 2.08501 2.09634 2.88540 2.08714 2.09776 2.08907 2.08645 2.09297 2.09063 2.08957 2.08624 2.09043 2.08490 2.08458 1.69890 1.78328 1.67663 1.65578 2.08274 2.07747 1.97456 1.81330 1.88270 1.94940 1.95290 1.88336 1.96864 1.81329 1.90232 1.93393 1.94589 1.89403 1.84878 1.90022 1.91364 1.95370 1.94346 1.90288 1.94068 1.93686 1.92835 1.88416 1.88401 1.88784 1.92105 1.94979 1.92909 1.88457 1.88895 1.88867 1.92156 1.93272 1.92435 1.89738 1.89574 1.89128 -2.25748 2.34444 1.49695 -2.66888 -0.67280 1.13190 2.82988 2.74438 0.94983 1.27205 -2.91575 -0.89912 3.12098 -1.05834 1.02209 -1.11801 0.97952 3.07350 3.12652 -1.05914 1.03484 1.01295 3.11048 -1.07872 3.04119 -1.14854 0.95554 1.01666 3.11012 -1.06899 -1.09491 0.99855 3.10262 3.13756 -1.04683 1.04616 1.06882 -3.11557 -1.02258 -1.06628 1.03251 3.12550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000022 0.008526 0.002210 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.318446e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 5 3 4 6 7 8 11 12 9 13 14 10 15 16 17 18 19 20 21 22 23 24 25 2.3407 1.9086 1.7836 1.7559 1.4783 1.4915 1.5342 1.1032 1.1036 1.5359 1.1033 1.1093 1.5269 1.1044 1.1101 1.1055 1.1041 1.1076 1.1063 1.1057 1.104 1.1062 1.1033 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 1 1 3 2 2 1 1 1 8 8 11 3 3 3 9 9 13 4 4 4 10 10 15 5 5 5 17 17 18 6 6 6 20 20 21 7 7 7 23 23 24 1 2 2 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 5 3 4 4 6 7 8 11 12 11 12 12 9 13 14 13 14 14 10 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 97.3351 102.1761 96.0865 94.8778 119.2977 119.0872 113.1278 103.8993 107.8657 111.7003 111.8909 107.9088 112.8149 103.8868 108.9844 110.7964 111.4894 108.5288 105.9238 108.8805 109.6347 111.9434 111.3503 109.0301 111.1874 110.9764 110.49 107.9477 107.9517 108.1653 110.0523 111.7288 110.5287 107.9784 108.2259 108.217 110.0966 110.7338 110.2603 108.7099 108.62 108.3629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 2 2 2 1 4 1 3 2 2 2 2 2 2 1 1 1 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 2 5 5 5 3 3 4 4 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 4 8 11 12 6 6 7 7 9 13 14 10 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 -129.3768 134.2797 85.7906 -152.8847 -38.5169 64.9805 162.2928 156.9894 54.1638 72.7519 -167.1963 -51.6506 178.997 -60.4541 58.748 -64.0601 56.1092 176.0897 179.1254 -60.7053 59.2752 58.0223 178.1916 -61.8279 174.2113 -65.8434 54.7258 58.2165 178.1619 -61.2689 -62.7706 57.1747 177.744 179.8076 -59.9454 59.975 61.2701 -178.4829 -58.5626 -61.0683 59.1787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.10176099999995 AuxInfo=1/0/N:9,10,8,6,7,5,3,4,2,1/E:(1,2)(4,5)(7,8)/rA:25SPOOCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s3;s4;s5;s6;s7;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.110071 0.000000 2.919344 1.707319 0.000000 2.820523 1.690104 2.543620 0.000000 1.845702 3.113866 4.410492 3.895440 0.000000 3.730777 2.674750 1.443841 3.897667 5.000878 0.000000 4.217720 2.658111 3.018336 1.458272 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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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74107 1.22731 0.97776 1.00852 1.07527 0.88192 1.79129 1.80969 1.79588 0.21085 0.20930 0.21171 0.62216 0.84106 0.66237 0.35954 0.94961 0.60938 0.74264 1.22666 0.96175 1.01999 1.06611 0.84337 1.82547 1.82374 1.83453 0.16619 0.16856 0.16413 0.50884 0.45922 0.61890 0.21709 0.18350 0.47196 1.13238 0.85942 0.93559 0.94359 1.22559 1.01468 1.18739 0.47124 0.27776 0.46783 1.13244 0.85933 0.94025 0.95649 1.04929 1.08873 1.27713 0.31881 0.37063 0.51225 1.17430 0.81429 0.72110 0.74552 0.83962 0.95534 0.86212 0.08738 0.28410 0.13641 1.17441 0.81431 0.74862 0.57526 0.93067 0.71357 0.94386 0.13921 0.06405 0.16729 1.17442 0.81429 0.74924 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AuxInfo=1/0/N:9,10,6,7,3,4,2;8,5,1/E:(1,2)(3,4)(5,6);/CRV:7.2;3.1/rA:25S1P2OOCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s1;s3;s4;s5;s6;s7;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340725 0.000000 3.228216 1.783608 0.000000 3.071442 1.755902 2.607116 0.000000 1.908634 3.203538 4.424488 4.350092 0.000000 3.661490 2.819078 1.478309 4.009536 4.575107 0.000000 4.488786 2.802518 3.012578 1.491503 5.762653 4.484047 0.000000 2.880476 3.846587 4.652846 5.334285 1.534239 4.322471 6.619784 0.000000 4.624991 3.435244 2.511057 4.874711 5.010910 1.535946 5.232220 4.453689 0.000000 5.314692 4.081123 4.373259 2.409469 6.692771 5.834797 1.526874 7.740909 6.712174 0.000000 2.423124 4.132253 5.362234 5.022410 1.103200 5.531751 6.492193 2.196043 6.062142 7.248416 0.000000 2.480574 3.026454 4.542048 4.119683 1.103606 4.902829 5.467403 2.198731 5.159164 6.401416 1.784310 0.000000 4.438874 3.695811 2.045900 4.573004 5.551416 1.103347 4.822095 5.298905 2.186297 6.070603 6.446567 5.942047 0.000000 3.047359 2.974890 2.117299 4.254120 3.901649 1.109320 5.029237 3.556639 2.199560 6.282446 4.766919 4.444584 1.796070 0.000000 4.699334 3.027983 2.552546 2.123786 6.107309 3.932083 1.104440 6.776104 4.758963 2.193507 6.897788 5.958620 4.055973 4.606339 0.000000 5.047175 3.028403 3.413563 2.137646 6.027078 4.814989 1.110073 6.814288 5.248729 2.190379 6.827363 5.558566 5.250400 5.460862 1.803210 0.000000 3.124336 3.410101 4.020408 5.077733 2.191340 3.569924 6.204603 1.105483 3.449919 7.468564 3.116004 2.548197 4.593075 2.982544 6.267610 6.303196 0.000000 3.050178 4.397889 4.895039 5.809685 2.187633 4.357927 7.098655 1.104100 4.668130 8.180732 2.557889 3.114785 5.190484 3.403694 7.136486 7.425207 1.786998 0.000000 3.863715 4.736244 5.654054 6.221360 2.184074 5.304209 7.503545 1.107551 5.223654 8.618274 2.543331 2.562533 6.297473 4.585853 7.729068 7.600406 1.789834 1.791139 0.000000 5.302879 4.440921 3.456471 5.904690 5.571753 2.179052 6.288744 4.751687 1.106296 7.747031 6.570636 5.846201 2.517347 2.560051 5.750787 6.340584 3.766500 4.789185 5.443418 0.000000 4.343629 3.150016 2.847674 4.783942 4.349539 2.199826 5.315597 3.745638 1.105720 6.809884 5.430136 4.368633 3.114253 2.549786 5.064678 5.214966 2.672244 4.170195 4.394119 1.789313 0.000000 5.373441 3.780481 2.744115 5.003055 5.845681 2.183397 5.048904 5.417298 1.104001 6.544130 6.922688 5.848495 2.542843 3.113445 4.503366 4.920459 4.391369 5.720580 6.152936 1.790726 1.790159 0.000000 6.349237 4.945889 5.018453 3.388373 7.723030 6.448361 2.171586 8.706441 7.245565 1.106216 8.320916 7.404166 6.568062 7.022090 2.546869 2.539731 8.354822 9.151090 9.585325 8.269515 7.424433 6.926054 0.000000 5.443155 4.333244 5.013755 2.655718 6.628321 6.485587 2.177461 7.809708 7.289576 1.103280 7.092394 6.216307 6.859222 6.844760 3.107602 2.535801 7.628712 8.337114 8.599579 8.354308 7.232605 7.173558 1.795532 0.000000 5.133211 4.336605 4.477450 2.648796 6.708899 5.866252 2.171332 7.783571 6.947999 1.103105 7.169098 6.581182 6.001536 6.193154 2.530663 3.103134 7.604898 8.090329 8.719641 7.919675 7.126857 6.894419 1.794379 1.789102 0.000000 1.0967632 0.5816101 0.4216312 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= 140 140 140 140 140 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 22831 LenC2= 4479 LenP2D= 13780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.24D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1126.37166739108 -1126.33381012026 0.037857270819 -1126.64294502990 -0.309134909645 -1126.67583306848 -0.032888038580 -1126.70558888567 -0.029755817190 -1126.70692772300 -0.001338837325 -1126.70712475845 -0.000197035457 -1126.70715584077 -0.000031082318 -1126.70715738433 -0.000001543558 -1126.70716537233 -0.000007987998 -1126.70716546069 -0.000000088366 -1126.70716551968 -0.000000058991 -1126.70716559503 -0.000000075342 -1126.70716559907 -0.000000004043 -1126.70716559932 -0.000000000251 -1126.70716559933 -0.000000000005 -1126.70716559935 -0.000000000020 -1126.70716560 17 1.123433632029e+03 -4.203697432853e+03 1.183150722688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.83734067e-01 -4.74793012e-01 -9.88681458e-01 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 16 15 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031794576 -0.009346778 0.037408173 0.009852563 -0.007011605 -0.059382524 0.007980223 0.004074294 0.019194927 -0.000176336 0.018190128 0.009416485 -0.001719730 0.003123736 -0.017089947 0.011490978 -0.014403276 0.018422413 0.005362157 0.013559414 0.008845085 -0.015617738 -0.000522563 0.001552812 0.004301228 -0.003193473 -0.005303603 0.002079154 0.005320414 0.002128001 -0.000118780 -0.001471124 0.001736449 0.000546491 -0.000046196 0.001083129 -0.000795560 -0.006168870 -0.007209731 -0.001851849 -0.001711330 -0.001031233 0.001214902 0.000693545 -0.002544006 0.003148804 -0.001263733 -0.002890512 0.001565339 -0.003716022 0.001066725 0.001273396 0.002922716 0.001744503 -0.002866872 0.000540507 -0.004464310 0.001641873 -0.006117818 0.000846562 -0.004118438 0.002237427 -0.004847968 0.002294544 0.002701144 0.003218187 0.007369512 0.003155796 -0.000075287 -0.001600087 0.001096721 -0.004564172 0.000538800 -0.002643053 0.002739842 0.059382524 0.010990014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1126.73219218220 -1126.73226812300 -0.000075940802 -1126.73225880852 0.000009314486 -1126.73227136700 -0.000012558488 -1126.73227663374 -0.000005266732 -1126.73227596115 0.000000672585 -1126.73227683464 -0.000000873487 -1126.73227685534 -0.000000020696 -1126.73227689152 -0.000000036180 -1126.73227689216 -0.000000000646 -1126.73227689221 -0.000000000046 -1126.73227689223 -0.000000000027 -1126.73227689 12 1.122571156710e+03 -4.167635635501e+03 1.165699301698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 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 V V V V V V V V V V V -88.070986 -76.425780 -18.771166 -18.769201 -9.949905 -9.944029 -9.928686 -9.895396 -9.894481 -9.882886 -7.671314 -6.396606 -5.693681 -5.690296 -5.681425 -4.614331 -4.613517 -4.608311 -0.930594 -0.901287 -0.719218 -0.688247 -0.675628 -0.631194 -0.582418 -0.554610 -0.537890 -0.502311 -0.438936 -0.421355 -0.413409 -0.404673 -0.390173 -0.385338 -0.369506 -0.351404 -0.347461 -0.338684 -0.333468 -0.325193 -0.321833 -0.312528 -0.300641 -0.276221 -0.265530 -0.262621 -0.225546 -0.199372 -0.198301 -0.060481 -0.034646 -0.013455 0.024778 0.075646 0.090247 0.099775 0.103285 0.115808 0.120209 0.125443 0.126554 0.149010 0.153285 0.161835 0.171010 0.176444 0.178541 0.180275 0.192404 0.193605 0.197843 0.201583 0.209957 0.252343 0.255781 0.264692 0.266469 0.281496 0.283215 0.291697 0.298526 0.300066 0.304244 0.310814 0.317132 0.336181 0.349384 0.387018 0.403379 0.425783 0.437107 0.463168 0.495662 0.507820 0.532692 0.595009 0.610664 0.630703 0.695819 0.706092 0.771209 0.797861 0.834288 0.848048 0.858164 0.881150 0.898728 0.909823 0.921849 0.969658 0.988297 1.010161 1.028691 1.033880 1.035720 1.077791 1.081580 1.086051 1.092115 1.094907 1.115819 1.151768 1.191130 1.230689 1.254782 1.260199 1.525739 1.641269 4.615421 4.693482 4.780687 5.151665 5.169982 5.214507 6.255562 7.363329 22.471398 22.487135 22.503247 22.610991 22.621861 22.625744 41.446594 41.507840 166.611230 191.590892 121.096279 106.131507 29.118806 29.118793 15.960862 15.960970 15.958911 15.957627 15.957096 15.956762 18.393509 15.606620 17.455314 17.460569 17.472851 14.671740 14.671601 14.681064 2.506549 2.635055 1.569499 1.537452 1.558144 1.907521 1.727982 1.508048 1.578587 1.916320 1.425091 1.161678 0.997913 1.207272 1.344067 1.158990 1.391978 1.440207 1.247270 1.221696 1.298431 1.229316 1.199535 1.257682 1.412366 1.875878 2.006707 2.021993 2.224354 1.945721 2.141399 2.179326 2.104313 2.547300 2.208579 1.214486 1.622362 1.625757 1.174442 1.155335 1.222066 1.287266 1.195838 0.979859 1.152418 1.042538 1.153537 1.056793 1.040938 1.082021 1.169374 1.154118 1.230979 1.266451 1.336411 1.354107 1.342478 1.332517 1.275149 1.412412 1.394836 1.236268 1.379076 1.266932 1.329570 1.553523 1.564654 2.299711 2.253537 1.530346 2.707133 2.626923 2.662886 2.410674 2.540608 2.247197 2.484176 2.697960 2.376955 2.517628 2.763391 2.623237 2.700655 2.643577 2.797576 2.882880 2.782695 2.997306 2.981082 2.913152 2.973810 3.047542 2.909217 2.878147 2.919557 2.677352 2.806671 2.567863 2.593058 2.587905 2.600861 2.655442 2.703598 2.752493 2.724351 2.663486 2.745629 2.799533 4.786513 5.112562 11.456957 11.465047 11.460164 13.868697 13.851561 13.859610 25.409845 29.683049 57.406848 57.404262 57.407487 57.380169 57.379155 57.381960 105.852661 105.849607 431.367586 495.109557 1.122571156710D+03 PT2670S 2017-10-17T10:49:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S P O O C C C C C C H H H H H H H H H H H H H H H 0.015313 0.697349 -0.515453 -0.505344 -0.620196 -0.271234 -0.245319 -0.646931 -0.671627 -0.669964 0.266780 0.257712 0.227731 0.207598 0.232374 0.193457 0.233995 0.240017 0.222611 0.220950 0.229013 0.232589 0.201592 0.226441 0.240543 0.00000 -9.94403 -9.92869 -9.89540 -9.89448 -9.88289 -7.67131 -6.39661 -5.69368 -5.69030 -5.68142 -4.61433 -4.61352 -4.60831 -0.93059 -0.90129 -0.71922 -0.68825 -0.67563 -0.63119 -0.58242 -0.55461 -0.53789 -0.50231 -0.43894 -0.42136 -0.41341 -0.40467 -0.39017 -0.38534 -0.36951 -0.35140 -0.34746 -0.33868 -0.33347 -0.32519 -0.32183 -0.31253 -0.30064 -0.27622 -0.26553 -0.26262 -0.22555 -0.19937 -0.19830 -0.06048 -0.03465 -0.01346 0.02478 0.07565 0.09025 0.09978 0.10329 0.11581 0.12021 0.12544 0.12655 0.14901 0.15328 0.16183 0.17101 0.17644 0.17854 0.18027 0.19240 0.19361 0.19784 0.20158 0.20996 0.25234 0.25578 0.26469 0.26647 0.28150 0.28322 0.29170 0.29853 0.30007 0.30424 0.31081 0.31713 0.33618 0.34938 0.38702 0.40338 0.42578 0.43711 0.46317 0.49566 0.50782 0.53269 0.59501 0.61066 0.63070 0.69582 0.70609 0.77121 0.79786 0.83429 0.84805 0.85816 0.88115 0.89873 0.90982 0.92185 0.96966 0.98830 1.01016 1.02869 1.03388 1.03572 1.07779 1.08158 1.08605 1.09211 1.09491 1.11582 1.15177 1.19113 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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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74111 1.22725 0.97886 1.00825 1.07558 0.90646 1.79025 1.80832 1.79477 0.21228 0.21017 0.21261 0.58786 0.81445 0.63509 0.44516 0.96154 0.62770 0.74277 1.22646 0.96440 1.01887 1.09172 0.84218 1.82344 1.82200 1.83130 0.16793 0.16900 0.16562 0.46082 0.43375 0.56269 0.25110 0.19332 0.49748 1.13247 0.85939 0.94103 0.94675 1.16603 0.99602 1.22079 0.47226 0.29677 0.49234 1.13250 0.85934 0.94334 0.96337 1.01104 1.09478 1.27168 0.30520 0.42857 0.51595 1.17437 0.81430 0.71820 0.76416 0.87437 0.89136 0.85547 0.22337 0.13886 0.18206 1.17445 0.81430 0.74843 0.59023 0.96323 0.68694 0.91827 0.19798 0.04009 0.12591 1.17447 0.81430 0.75041 0.59887 0.67931 0.92810 0.95651 0.05099 0.11379 0.16535 1.17427 0.81439 0.72795 0.65596 0.91976 0.85427 0.92528 0.21759 0.09713 0.22373 1.17425 0.81441 0.72871 0.66973 0.92630 0.90316 0.88210 0.22649 0.18235 0.14555 1.17424 0.81437 0.72808 0.67231 0.92023 0.86908 0.92489 0.20128 0.12731 0.22282 0.50941 0.22219 0.50943 0.23342 0.51510 0.25543 0.51097 0.27251 0.51309 0.24676 0.51577 0.29137 0.51046 0.27234 0.50830 0.25917 0.50862 0.27458 0.50719 0.27799 0.51035 0.27513 0.50835 0.25880 0.50727 0.29182 0.50890 0.26245 0.50812 0.25608 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S P O O C C C C C C H H H H H H H H H H H H H H H -0.037698 0.735130 -0.523860 -0.525781 -0.636537 -0.259835 -0.232088 -0.610326 -0.653048 -0.654597 0.268398 0.257151 0.229471 0.216518 0.240149 0.192863 0.217201 0.232533 0.216798 0.214825 0.214522 0.232853 0.200912 0.228647 0.235799 0.00000 2.32919297e-01 -8.50105087e-01 -8.13332521e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5920 -2.1608 -2.0673 3.0484 -69.6484 -74.1074 -79.2545 4.8320 3.7257 -2.4839 4.6884 0.2294 -4.9177 4.8320 3.7257 -2.4839 35.7587 -69.1067 -42.2005 33.8560 -11.3567 -22.1622 19.1635 -20.8467 -11.0713 2.1881 -1687.9388 -1662.3563 -327.2727 -236.3451 -72.0216 -245.6397 -125.9633 -84.4398 -113.1138 -555.8212 -356.8489 -331.8974 -36.5056 -19.5752 -87.1218 0 -1126.7322769 6.543E-9 2.34E-5 3.4856966,0.1705286,-3.6562252,3.5924954,2.7699832,-1.8467362 C01 [X(C6H15O2P1S1)] 0.2329193 -0.8501051 -0.8133325 @ -0.000002717 -0.000011699 -0.000058611 -0.000039133 0.000010481 -0.000016093 0.000006313 0.000011849 -0.000073344 -0.000009267 0.000030748 0.000067061 0.000082468 0.000023975 0.000027721 -0.000003615 -0.000046196 0.000051206 0.000036769 -0.000007058 -0.000036164 -0.000008889 -0.000024858 -0.000006528 0.000031642 -0.000009472 0.000032810 -0.000011012 0.000006987 -0.000007528 -0.000004233 0.000004808 -0.000011700 -0.000008819 -0.000011703 0.000004335 -0.000036463 0.000015191 0.000020349 -0.000010594 -0.000002761 0.000018348 -0.000003866 -0.000003496 0.000009241 0.000000016 -0.000011410 -0.000001563 -0.000005350 0.000006484 -0.000017145 -0.000012658 0.000021381 0.000000949 0.000003318 0.000005252 -0.000009926 -0.000002349 -0.000017469 -0.000014033 -0.000010641 0.000014402 0.000009190 -0.000004932 0.000005297 0.000018452 0.000003289 -0.000009651 -0.000000012 0.000008797 0.000000784 -0.000005439 0.000001926 -0.000001863 -0.000001577 167.10176099999995 AuxInfo=1/0/N:9,10,6,7,3,4,2;8,5,1/E:(1,2)(3,4)(5,6);/CRV:7.2;3.1/rA:25S1P2OOCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s1;s3;s4;s5;s6;s7;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000182271 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H15O2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.10176099999995 0 1 AuxInfo=1/0/N:9,10,6,7,3,4,2;8,5,1/E:(1,2)(3,4)(5,6);/CRV:7.2;3.1/rA:25S1P2OOCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s1;s3;s4;s5;s6;s7;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2116.inp" -scrdir="/scratch/" chk=000182271-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 000182271 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 32 31 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000222 0.000056 0.087408 0.034456 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.364291e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 752.6329334718 146 324 146 49 49 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.10176099999995 AuxInfo=1/0/N:9,10,6,7,3,4,2;8,5,1/E:(1,2)(3,4)(5,6);/CRV:7.2;3.1/rA:25S1P2OOCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s1;s3;s4;s5;s6;s7;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340725 0.000000 3.228216 1.783607 0.000000 3.071443 1.755902 2.607115 0.000000 1.908634 3.203538 4.424488 4.350092 0.000000 3.661490 2.819078 1.478309 4.009536 4.575107 0.000000 4.488787 2.802518 3.012578 1.491503 5.762654 4.484048 0.000000 2.880476 3.846588 4.652846 5.334285 1.534239 4.322471 6.619784 0.000000 4.624991 3.435244 2.511057 4.874711 5.010910 1.535946 5.232221 4.453689 0.000000 5.314692 4.081123 4.373258 2.409468 6.692771 5.834797 1.526873 7.740909 6.712174 0.000000 2.423124 4.132253 5.362234 5.022410 1.103199 5.531751 6.492193 2.196042 6.062142 7.248416 0.000000 2.480574 3.026455 4.542048 4.119684 1.103605 4.902829 5.467404 2.198730 5.159164 6.401416 1.784310 0.000000 4.438873 3.695811 2.045900 4.573004 5.551415 1.103346 4.822096 5.298904 2.186297 6.070603 6.446567 5.942047 0.000000 3.047359 2.974890 2.117299 4.254120 3.901649 1.109320 5.029238 3.556639 2.199559 6.282446 4.766919 4.444585 1.796070 0.000000 4.699335 3.027983 2.552546 2.123786 6.107310 3.932083 1.104440 6.776104 4.758963 2.193507 6.897788 5.958621 4.055972 4.606339 0.000000 5.047175 3.028403 3.413562 2.137645 6.027078 4.814989 1.110073 6.814288 5.248729 2.190379 6.827362 5.558566 5.250400 5.460862 1.803210 0.000000 3.124336 3.410101 4.020408 5.077733 2.191340 3.569925 6.204603 1.105483 3.449919 7.468564 3.116004 2.548197 4.593075 2.982544 6.267610 6.303195 0.000000 3.050177 4.397888 4.895039 5.809685 2.187633 4.357927 7.098655 1.104100 4.668129 8.180732 2.557888 3.114784 5.190483 3.403694 7.136485 7.425207 1.786998 0.000000 3.863715 4.736244 5.654054 6.221359 2.184074 5.304209 7.503546 1.107551 5.223654 8.618274 2.543331 2.562532 6.297473 4.585853 7.729068 7.600405 1.789834 1.791138 0.000000 5.302878 4.440921 3.456471 5.904690 5.571753 2.179052 6.288744 4.751688 1.106296 7.747031 6.570636 5.846201 2.517347 2.560050 5.750787 6.340583 3.766500 4.789185 5.443418 0.000000 4.343629 3.150016 2.847674 4.783942 4.349539 2.199826 5.315598 3.745639 1.105720 6.809884 5.430136 4.368633 3.114253 2.549785 5.064678 5.214966 2.672244 4.170194 4.394119 1.789313 0.000000 5.373440 3.780481 2.744115 5.003054 5.845681 2.183397 5.048904 5.417298 1.104002 6.544129 6.922687 5.848495 2.542844 3.113444 4.503365 4.920458 4.391369 5.720579 6.152936 1.790726 1.790158 0.000000 6.349237 4.945889 5.018453 3.388372 7.723030 6.448361 2.171586 8.706441 7.245565 1.106217 8.320916 7.404167 6.568061 7.022090 2.546869 2.539731 8.354822 9.151090 9.585325 8.269515 7.424433 6.926054 0.000000 5.443155 4.333243 5.013754 2.655718 6.628321 6.485587 2.177460 7.809708 7.289576 1.103280 7.092394 6.216307 6.859221 6.844759 3.107602 2.535801 7.628711 8.337113 8.599579 8.354308 7.232605 7.173557 1.795532 0.000000 5.133211 4.336605 4.477449 2.648796 6.708898 5.866252 2.171331 7.783570 6.947998 1.103105 7.169098 6.581182 6.001535 6.193154 2.530663 3.103134 7.604898 8.090329 8.719640 7.919675 7.126857 6.894418 1.794379 1.789101 0.000000 C6H15O2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.10176099999995 AuxInfo=1/0/N:9,10,6,7,3,4,2;8,5,1/E:(1,2)(3,4)(5,6);/CRV:7.2;3.1/rA:25S1P2OOCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s1;s3;s4;s5;s6;s7;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0967634 0.5816100 0.4216312 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= 4851 NPrTT= 22831 LenC2= 4479 LenP2D= 13780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.24D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 142 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1126.38685233795 -1126.15007773048 0.236774607474 -1126.54017340795 -0.390095677465 -1126.65356149307 -0.113388085121 -1126.71862923886 -0.065067745789 -1126.73023586997 -0.011606631114 -1126.73173792485 -0.001502054879 -1126.73214076435 -0.000402839498 -1126.73218770983 -0.000046945482 -1126.73218939278 -0.000001682949 -1126.73224273075 -0.000053337969 -1126.73224277711 -0.000000046363 -1126.73224281784 -0.000000040728 -1126.73224298304 -0.000000165204 -1126.73224298736 -0.000000004316 -1126.73224298828 -0.000000000927 -1126.73224298836 -0.000000000075 -1126.73224298836 -0.000000000004 -1126.73224298837 -0.000000000001 -1126.73224299 19 1.122571315973e+03 -4.167636040497e+03 1.165699548064e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178149. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.09D-15 1.28D-09 XBig12= 2.23D+02 6.97D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.09D-15 1.28D-09 XBig12= 7.06D+01 1.57D+00. 75 vectors produced by pass 2 Test12= 6.09D-15 1.28D-09 XBig12= 4.31D-01 8.97D-02. 75 vectors produced by pass 3 Test12= 6.09D-15 1.28D-09 XBig12= 7.50D-05 9.61D-04. 37 vectors produced by pass 4 Test12= 6.09D-15 1.28D-09 XBig12= 2.30D-09 5.64D-06. 3 vectors produced by pass 5 Test12= 6.09D-15 1.28D-09 XBig12= 2.55D-13 8.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 340 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.969 -11.550 123.810 3.046 -2.487 92.239 244.035 -42.849 225.684 19.842 -21.202 180.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT732.200S 2017-10-17T10:52:26.000+02:00 -88.07097 -76.42577 -18.77117 -18.76921 -9.94991 -9.94403 -9.92869 -9.89540 -9.89448 -9.88288 -7.67130 -6.39660 -5.69367 -5.69029 -5.68141 -4.61432 -4.61351 -4.60830 -0.93059 -0.90129 -0.71922 -0.68825 -0.67563 -0.63119 -0.58242 -0.55461 -0.53789 -0.50231 -0.43894 -0.42136 -0.41341 -0.40467 -0.39017 -0.38534 -0.36951 -0.35141 -0.34746 -0.33868 -0.33347 -0.32519 -0.32183 -0.31253 -0.30064 -0.27622 -0.26553 -0.26262 -0.22555 -0.19936 -0.19829 -0.06049 -0.03462 -0.01346 0.02478 0.07565 0.09024 0.09977 0.10328 0.11581 0.12021 0.12545 0.12655 0.14901 0.15328 0.16184 0.17101 0.17645 0.17854 0.18028 0.19241 0.19361 0.19784 0.20159 0.20995 0.25235 0.25577 0.26468 0.26647 0.28150 0.28322 0.29169 0.29853 0.30006 0.30424 0.31082 0.31713 0.33618 0.34937 0.38702 0.40337 0.42578 0.43708 0.46320 0.49567 0.50779 0.53267 0.59500 0.61066 0.63067 0.69581 0.70610 0.77120 0.79787 0.83429 0.84804 0.85816 0.88115 0.89872 0.90983 0.92184 0.96966 0.98829 1.01016 1.02869 1.03389 1.03572 1.07779 1.08158 1.08605 1.09211 1.09491 1.11582 1.15177 1.19113 1.23068 1.25477 1.26019 1.52574 1.64126 4.61546 4.69350 4.78070 5.15167 5.16999 5.21452 6.25560 7.36333 22.47140 22.48714 22.50324 22.61099 22.62185 22.62575 41.44659 41.50784 166.61124 191.59090 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S P O O C C C C C C H H H H H H H H H H H H H H H -0.037673 0.735072 -0.523800 -0.525753 -0.636511 -0.259926 -0.232171 -0.610324 -0.652975 -0.654616 0.268393 0.257140 0.229496 0.216537 0.240176 0.192890 0.217194 0.232533 0.216792 0.214820 0.214507 0.232831 0.200912 0.228647 0.235807 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S P O O C C C C C C -0.037673 0.735072 -0.523800 -0.525753 -0.110978 0.186108 0.200895 0.056196 0.009183 0.010749 0.00000 5.05882532e-01 7.90926495e-01 -7.46172831e-01 1.54968706e+02 -1.15498811e+01 1.23809982e+02 3.04569015e+00 -2.48650769e+00 9.22385607e+01 -20.0421 -9.4654 -0.0031 -0.0007 0.0023 2.2464 10.6007 30.7784 42.9414 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 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