Gaussian 09 GINC-KIMIK2025 CBGUSER 000271734 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 155.024861 0 1 AuxInfo=1/0/N:8,9,10,6,7,5,4,2,3,1/E:(1,2)(4,5)(8,9)/CRV:6.1,10.4/rA:21P4OOOO1CCCCCHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3s6;s6;s7;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9475.inp" -scrdir="/scratch/" chk=000271734.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 000271734 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 1 2 3 4 6 6 6 7 7 8 8 8 9 9 9 10 10 10 2 3 4 5 6 7 10 7 8 11 9 12 13 14 15 16 17 18 19 20 21 1.6554 1.6588 1.6479 1.463 1.4533 1.4523 1.447 1.5605 1.5181 1.1147 1.5187 1.1146 1.102 1.1009 1.0947 1.0986 1.1018 1.0949 1.0991 1.0996 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 2 2 2 7 7 8 3 3 3 6 6 9 6 6 6 13 13 14 7 7 7 16 16 17 4 4 4 19 19 20 1 1 1 1 1 1 2 3 4 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 3 4 5 4 5 5 6 7 10 7 8 11 8 11 11 6 9 12 9 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 97.6147 101.3356 118.3927 100.8687 118.7111 116.4711 109.8159 111.1182 115.2622 106.8492 109.1412 102.7293 113.1315 112.5862 111.7058 107.9206 107.4326 103.7187 112.8907 112.5457 111.7068 112.6828 110.3102 112.0868 105.6654 107.9313 107.8478 112.7044 110.0568 112.0416 105.9577 108.0161 107.766 103.1885 113.2011 108.3289 110.2954 110.3896 111.1512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 3 3 3 6 6 6 12 12 12 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 3 3 3 4 4 4 6 6 6 7 7 7 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 7 7 7 10 10 10 7 8 11 6 9 12 19 20 21 3 9 12 3 9 12 3 9 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19.4023 -83.355 147.9528 -4.4785 98.677 -132.8108 -144.2173 115.6397 -14.3065 -27.0054 95.6512 -145.6794 -10.6042 111.4036 -130.1915 152.7618 33.5496 -90.1993 23.5966 -94.9789 137.433 -96.5313 144.8932 17.3051 135.6415 17.066 -110.5221 -67.1919 50.6314 170.822 51.6183 169.4417 -70.3678 179.9032 -62.2735 57.917 -72.7462 45.2891 165.174 46.1131 164.1485 -75.9666 174.1409 -67.8237 52.0611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 126 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= 3605 LenP2D= 12270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.45D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00358 0.00387 0.00462 0.00532 0.00725 0.03513 0.03969 0.04739 0.04999 0.05578 0.05649 0.05742 0.05819 0.07209 0.07498 0.08382 0.09266 0.10150 0.10386 0.11898 0.13627 0.14695 0.15681 0.15977 0.16000 0.16048 0.16101 0.16316 0.16640 0.17105 0.17720 0.18281 0.19674 0.21349 0.23639 0.25526 0.29819 0.30596 0.30993 0.32164 0.32434 0.33444 0.33469 0.33544 0.33609 0.33683 0.33824 0.34232 0.34350 0.34533 0.35529 0.35825 0.38309 0.40602 0.44418 0.59189 RFO step: Lambda=-8.78140773D-08. 1 2 3 0.00111127 0.00000121 0.00000000 0.00000109 0.00000019 0.00000019 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 3.31784 3.30302 3.25899 2.99203 2.83895 2.83828 2.80782 2.95703 2.89231 2.08504 2.89193 2.08457 2.08699 2.08393 2.09065 2.08781 2.08363 2.09030 2.08555 2.08566 2.07868 1.65126 1.88613 2.02027 1.73385 2.12708 1.99654 1.91608 1.91855 2.07056 1.84639 1.92318 1.81459 1.98912 1.92691 1.95254 1.84980 1.92195 1.81446 1.98949 1.92714 1.95015 1.93728 1.92138 1.92492 1.89172 1.89691 1.89059 1.94057 1.92175 1.92543 1.89137 1.89202 1.89153 1.91726 1.93647 1.82636 1.92149 1.92790 1.93255 0.21024 -1.55948 2.45882 0.20806 2.11366 -1.96127 -1.99758 2.57501 0.28047 -0.54335 1.61435 -2.57386 -0.54340 1.61618 -2.57553 1.48718 -0.64145 -2.72633 0.68137 -1.43526 2.63594 -1.43421 2.73235 0.52036 2.63423 0.51761 -1.69438 -1.16576 0.92877 3.01404 0.90657 3.00110 -1.19681 3.10792 -1.08073 1.00454 -1.19362 0.90286 2.98985 0.88245 2.97892 -1.21728 3.08240 -1.10431 0.98268 -0.00003 -0.00002 -0.00013 0.00014 0.00000 0.00002 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00006 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00004 -0.00008 0.00007 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00010 0.00002 -0.00011 -0.00002 0.00000 0.00009 0.00006 0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00005 -0.00008 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00007 -0.00008 0.00008 0.00000 0.00005 0.00003 0.00020 0.00018 0.00011 -0.00034 -0.00032 -0.00040 -0.00076 -0.00076 -0.00063 0.00000 0.00001 -0.00003 0.00039 0.00036 0.00033 0.00189 0.00200 0.00195 -0.00024 -0.00017 -0.00017 -0.00023 -0.00016 -0.00016 -0.00022 -0.00015 -0.00015 0.00004 0.00006 0.00006 0.00007 0.00009 0.00010 0.00009 0.00010 0.00011 0.00019 0.00018 0.00022 0.00019 0.00018 0.00023 0.00021 0.00019 0.00024 -0.00002 -0.00006 -0.00025 0.00021 0.00008 0.00017 0.00001 -0.00017 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00003 -0.00003 -0.00008 0.00005 -0.00007 0.00012 -0.00002 -0.00013 -0.00005 0.00016 -0.00019 0.00009 0.00001 0.00006 0.00002 -0.00001 -0.00010 0.00000 -0.00006 0.00004 0.00010 0.00001 0.00008 -0.00004 -0.00003 -0.00002 0.00002 -0.00002 0.00008 0.00000 -0.00006 0.00002 -0.00001 -0.00005 0.00008 -0.00015 -0.00006 0.00004 0.00013 -0.00005 0.00075 0.00084 0.00090 -0.00037 -0.00047 -0.00048 0.00014 0.00020 0.00012 -0.00093 -0.00092 -0.00088 -0.00014 -0.00015 -0.00018 0.00123 0.00122 0.00139 0.00065 0.00069 0.00057 0.00063 0.00067 0.00055 0.00058 0.00062 0.00050 0.00023 0.00023 0.00017 0.00009 0.00010 0.00004 0.00016 0.00017 0.00011 -0.00011 -0.00002 -0.00012 -0.00021 -0.00012 -0.00022 -0.00004 0.00005 -0.00005 0.00000 -0.00005 -0.00023 0.00020 0.00005 0.00009 0.00009 -0.00013 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00004 -0.00006 0.00015 -0.00005 0.00001 -0.00004 -0.00013 0.00004 0.00022 -0.00014 0.00006 0.00000 0.00006 0.00005 -0.00003 -0.00004 -0.00008 -0.00003 0.00003 0.00011 0.00001 0.00009 -0.00002 -0.00006 -0.00002 0.00001 -0.00001 0.00005 0.00002 -0.00006 0.00002 -0.00001 -0.00002 0.00001 -0.00022 0.00001 0.00004 0.00018 -0.00001 0.00095 0.00102 0.00101 -0.00071 -0.00079 -0.00088 -0.00063 -0.00056 -0.00051 -0.00092 -0.00091 -0.00092 0.00025 0.00021 0.00016 0.00312 0.00321 0.00334 0.00041 0.00052 0.00040 0.00040 0.00052 0.00039 0.00036 0.00047 0.00035 0.00027 0.00029 0.00023 0.00017 0.00018 0.00013 0.00025 0.00027 0.00022 0.00008 0.00015 0.00010 -0.00001 0.00006 0.00001 0.00017 0.00024 0.00019 3.31785 3.30297 3.25876 2.99223 2.83899 2.83837 2.80791 2.95690 2.89232 2.08505 2.89192 2.08459 2.08699 2.08393 2.09065 2.08781 2.08363 2.09030 2.08552 2.08565 2.07869 1.65122 1.88607 2.02042 1.73380 2.12709 1.99650 1.91594 1.91859 2.07078 1.84625 1.92323 1.81460 1.98918 1.92696 1.95251 1.84976 1.92186 1.81443 1.98951 1.92725 1.95016 1.93737 1.92136 1.92487 1.89170 1.89693 1.89058 1.94062 1.92177 1.92537 1.89139 1.89200 1.89151 1.91727 1.93624 1.82637 1.92153 1.92808 1.93253 0.21119 -1.55846 2.45982 0.20735 2.11287 -1.96215 -1.99821 2.57445 0.27996 -0.54428 1.61344 -2.57478 -0.54315 1.61639 -2.57538 1.49029 -0.63824 -2.72299 0.68177 -1.43473 2.63634 -1.43381 2.73287 0.52076 2.63459 0.51808 -1.69403 -1.16549 0.92906 3.01427 0.90673 3.00129 -1.19668 3.10817 -1.08046 1.00476 -1.19353 0.90301 2.98995 0.88243 2.97898 -1.21727 3.08257 -1.10407 0.98287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000022 0.005953 0.001111 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.255765e-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 1 1 1 1 2 3 4 6 6 6 7 7 8 8 8 9 9 9 10 10 10 2 3 4 5 6 7 10 7 8 11 9 12 13 14 15 16 17 18 19 20 21 1.7557 1.7479 1.7246 1.5833 1.5023 1.502 1.4858 1.5648 1.5305 1.1034 1.5303 1.1031 1.1044 1.1028 1.1063 1.1048 1.1026 1.1061 1.1036 1.1037 1.1 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 2 2 2 7 7 8 3 3 3 6 6 9 6 6 6 13 13 14 7 7 7 16 16 17 4 4 4 19 19 20 1 1 1 1 1 1 2 3 4 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 3 4 5 4 5 5 6 7 10 7 8 11 8 11 11 6 9 12 9 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 94.6101 108.0672 115.7528 99.3422 121.8729 114.3933 109.7831 109.9249 118.6341 105.7903 110.1899 103.9686 113.9684 110.4039 111.8724 105.9855 110.1194 103.9612 113.9891 110.4171 111.7355 110.998 110.0868 110.29 108.3874 108.6852 108.3228 111.1866 110.1084 110.3191 108.3676 108.4045 108.3764 109.8511 110.9515 104.6428 110.0932 110.4604 110.7268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 3 3 3 6 6 6 12 12 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 2 2 3 3 3 4 4 4 6 6 6 7 7 7 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 6 6 7 7 7 10 10 10 7 8 11 6 9 12 19 20 21 3 9 12 3 9 12 3 9 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 12.0456 -89.3514 140.8797 11.9209 121.1039 -112.3725 -114.453 147.5371 16.07 -31.1319 92.4956 -147.4715 -31.1344 92.6002 -147.5673 85.2089 -36.7525 -156.207 39.0395 -82.2341 151.0284 -82.1743 156.5522 29.8146 150.9303 29.6568 -97.0808 -66.7933 53.2147 172.6917 51.9426 171.9506 -68.5724 178.071 -61.921 57.556 -68.3892 51.7301 171.3055 50.5604 170.6796 -69.7449 176.6086 -63.2722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 155.024861 AuxInfo=1/0/N:8,9,10,6,7,5,4,2,3,1/E:(1,2)(4,5)(8,9)/CRV:6.1,10.4/rA:21P4OOOO1CCCCCHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3s6;s6;s7;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.655363 0.000000 1.658781 2.493893 0.000000 1.647936 2.555053 2.549142 0.000000 1.463017 2.680272 2.687682 2.646783 0.000000 2.546290 1.453350 2.436948 3.174829 3.820456 0.000000 2.568364 2.421155 1.452260 3.365971 3.763867 1.560463 0.000000 3.351695 2.421552 3.328156 3.207293 4.757364 1.518140 2.569258 0.000000 3.521993 3.293533 2.395166 4.687925 4.332051 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0.26363 -0.01799 -0.12472 -0.10891 -0.06732 -0.17903 0.08895 -0.15941 -0.24773 -0.00472 -0.03831 0.27946 -0.02271 -0.20810 0.00500 -0.46810 -0.44595 0.23776 -0.19139 0.00023 -0.79374 0.12237 -1.12710 0.16109 -0.89623 -0.07056 -0.21842 -0.88716 -0.10152 -0.23323 0.59461 0.43655 -0.48249 -0.97430 0.76739 -1.24547 0.03158 0.22148 -0.14871 0.11652 -0.16762 -0.16252 0.16798 0.01921 -0.23811 -0.06401 -0.07405 0.00970 -0.00708 0.01633 -0.18985 0.01857 -0.00473 0.00572 0.02452 0.00838 0.00596 0.02105 -0.00046 1 P 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 O 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 P 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 O 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 0.74221 1.22737 0.95275 1.02817 1.03688 0.12929 1.83393 1.82955 1.83283 0.16367 0.16555 0.16473 0.61364 0.56407 0.59559 0.16773 0.30697 0.21872 1.13235 0.85935 0.93645 0.94868 1.00687 1.17890 1.25923 0.24691 0.44493 0.46134 1.13234 0.85936 0.93519 0.94626 0.98877 1.15640 1.30325 0.23199 0.42965 0.49990 1.13231 0.85943 0.93248 0.93762 1.04204 1.29333 1.11888 0.26297 0.51630 0.40810 1.13254 0.85912 0.96112 0.98582 1.12267 1.17680 1.10302 0.39377 0.46155 0.38693 1.17446 0.81401 0.75081 0.54606 0.76024 0.88704 0.89923 0.09140 0.04888 0.11371 1.17446 0.81403 0.75120 0.53649 0.70602 0.87728 0.96272 0.01976 0.04483 0.15297 1.17419 0.81432 0.72698 0.68164 0.93593 0.92302 0.87874 0.20597 0.21519 0.13989 1.17420 0.81432 0.72831 0.67774 0.91514 0.92580 0.89318 0.19066 0.22116 0.15927 1.17432 0.81439 0.74925 0.67363 0.68761 0.97941 0.98107 0.05124 0.20077 0.19072 0.51132 0.24321 0.51173 0.24708 0.50689 0.23444 0.50847 0.24768 0.51163 0.27198 0.51053 0.25239 0.50752 0.24280 0.51191 0.26933 0.51364 0.24836 0.50913 0.23393 0.51559 0.24825 -2.7443 0.3327 2.8150 3.9454 -56.6808 -70.0684 -71.2087 2.6628 7.0214 -0.0376 9.3052 -4.0824 -5.2227 2.6628 7.0214 -0.0376 16.0262 60.7327 11.2640 0.1864 19.2337 19.6461 -3.3719 20.1064 3.4289 -5.8136 -1127.7775 -471.4086 -441.8640 -25.6196 -6.1924 -34.9066 -79.7067 -31.6929 -88.1103 -270.2436 -272.4329 -150.9419 -36.6174 -10.9292 -4.6936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.024861 AuxInfo=1/0/N:8,9,10,6,7,5,4,2,3,1/E:(1,2)(4,5)(8,9)/CRV:6.1,10.4/rA:21P4OOOO1CCCCCHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3s6;s6;s7;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.755727 0.000000 1.747882 2.575068 0.000000 1.724584 2.816889 2.647249 0.000000 1.583315 2.829330 2.912834 2.781458 0.000000 2.669263 1.502305 2.449269 3.531103 3.984356 0.000000 2.664628 2.446402 1.501951 3.717833 3.851095 1.564793 0.000000 3.448070 2.487299 3.201841 3.572645 4.960030 1.530547 2.595573 0.000000 3.444534 3.199448 2.485775 4.871943 4.112430 2.595708 1.530343 3.922716 0.000000 2.763661 3.895644 3.983854 1.485835 3.117260 4.878134 5.135395 4.905469 6.159258 0.000000 3.527327 2.067500 3.368752 4.547607 4.618152 1.103354 2.206766 2.195042 2.669207 5.818937 0.000000 3.521804 3.366841 2.066920 4.228120 4.803589 2.206751 1.103107 2.669785 2.192966 5.699605 2.801895 0.000000 3.199920 2.807561 2.907687 2.877596 4.776846 2.184870 2.802425 1.104390 4.298260 4.218900 3.112053 2.764732 0.000000 3.897704 2.684386 4.068987 3.878360 5.308436 2.172103 3.539289 1.102769 4.745024 5.005302 2.550827 3.745998 1.790005 0.000000 4.396557 3.447505 3.802787 4.549860 5.908589 2.177362 2.922153 1.106327 4.143930 5.921704 2.528222 2.623912 1.796246 1.790848 0.000000 3.212508 2.904210 2.822100 4.842887 3.539240 2.795950 2.187392 4.293030 1.104822 5.971324 2.747641 3.112154 4.713354 4.933783 4.712659 0.000000 3.875103 4.056105 2.671687 5.246666 4.361841 3.537992 2.172079 4.746497 1.102610 6.485387 3.746575 2.557431 4.940921 5.654791 4.924723 1.790004 0.000000 4.401532 3.814533 3.444899 5.766652 5.127213 2.932369 2.177411 4.150547 1.106138 7.099601 2.639019 2.518470 4.723834 4.928092 4.127893 1.793281 1.791171 0.000000 3.213481 3.917382 4.648860 2.130580 3.512889 5.038808 5.596496 5.003196 6.606438 1.103623 5.867413 6.227594 4.457768 4.860759 6.068772 6.317686 7.076329 7.473785 0.000000 2.860237 4.246823 4.138631 2.144433 2.647799 5.342242 5.405459 5.634725 6.209979 1.103682 6.237370 6.063961 5.015435 5.814630 6.652420 5.911262 6.417722 7.224741 1.809147 0.000000 3.616876 4.763726 4.520276 2.060101 4.089925 5.550782 5.725741 5.345145 6.865553 1.099991 6.557222 6.120086 4.492901 5.476019 6.276113 6.807816 7.119105 7.797389 1.810159 1.813124 0.000000 1.7815878 0.9019101 0.7325216 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 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 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 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 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= 3576 LenP2D= 12082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.90D-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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -838.120736574202 -838.052759598902 0.067976975300 -838.354131209455 -0.301371610553 -837.536576788484 0.817554420971 -838.481140895173 -0.944564106689 -838.539954150640 -0.058813255468 -838.540791143848 -0.000836993207 -838.540949082405 -0.000157938557 -838.540955711353 -0.000006628948 -838.541018276501 -0.000062565148 -838.541018402347 -0.000000125846 -838.541018459245 -0.000000056898 -838.541018540681 -0.000000081437 -838.541018545020 -0.000000004339 -838.541018545708 -0.000000000688 -838.541018545757 -0.000000000049 -838.541018545761 -0.000000000004 -838.541018546 17 8.363561451640e+02 -3.451850695694e+03 1.039463546868e+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. -1.07968751e+00 1.30885869e-01 1.10749270e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 15 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.047971890 0.015932740 0.053597449 -0.009913377 0.024452092 -0.019104314 -0.005159343 -0.029021413 0.006086364 0.008674157 0.012296547 0.020688545 0.091432862 -0.025132778 -0.095115956 -0.023595133 0.010799511 0.004157043 -0.024834874 -0.011165720 0.004654111 0.002723990 0.008861516 0.008482823 -0.003433345 -0.009462541 -0.004747118 0.015218170 0.006470237 0.020586367 0.000121229 -0.006558412 0.007835255 -0.003365506 0.006563612 -0.006500688 0.001558733 -0.003955799 -0.001135202 -0.001496849 0.002256897 -0.002301274 -0.007411968 -0.001874959 0.001207321 0.002484438 0.004736597 -0.002433004 -0.000297580 -0.001616310 0.002546305 -0.006719214 0.001944119 0.001669650 0.006572171 -0.001456519 0.001469587 0.000128365 -0.000635887 -0.002607010 0.005284964 -0.003433530 0.000963748 0.095115956 0.021456697 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -838.575375787812 -838.575558009377 -0.000182221565 -838.575550029715 0.000007979662 -838.575558979493 -0.000008949779 -838.575596197453 -0.000037217960 -838.575595594015 0.000000603438 -838.575596490001 -0.000000895986 -838.575596504033 -0.000000014032 -838.575596565187 -0.000000061154 -838.575596566681 -0.000000001494 -838.575596566751 -0.000000000069 -838.575596566773 -0.000000000022 -838.575596566779 -0.000000000007 -838.575596567 13 8.351898586937e+02 -3.398325780668e+03 1.013676532212e+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. (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 -76.518958 -18.803199 -18.802644 -18.802083 -18.759166 -9.983344 -9.982966 -9.954966 -9.903266 -9.902250 -6.488484 -4.704938 -4.704634 -4.704276 -0.998558 -0.947739 -0.924552 -0.891058 -0.736558 -0.680932 -0.650316 -0.597410 -0.558424 -0.543128 -0.470796 -0.451198 -0.437156 -0.424305 -0.407431 -0.401050 -0.397897 -0.371069 -0.367734 -0.357129 -0.346120 -0.341002 -0.316806 -0.307972 -0.301449 -0.277563 -0.267622 -0.264436 -0.246818 -0.242692 -0.073074 -0.006276 0.021606 0.033895 0.053524 0.082610 0.091459 0.093006 0.111511 0.120187 0.122786 0.128191 0.131517 0.158451 0.166658 0.168605 0.170216 0.173030 0.190833 0.203341 0.216873 0.235795 0.242882 0.245093 0.262195 0.274211 0.292245 0.309961 0.325611 0.340038 0.345254 0.372385 0.395222 0.410391 0.433860 0.449979 0.457700 0.475040 0.523577 0.533227 0.578993 0.646678 0.671731 0.704084 0.737354 0.755120 0.794340 0.829524 0.847165 0.853250 0.884463 0.908058 0.929674 0.937601 0.954772 0.974559 0.996080 1.024196 1.048973 1.058718 1.074127 1.087467 1.097101 1.118240 1.152431 1.185973 1.269243 1.296703 1.474030 1.561338 1.590149 1.748180 4.580943 4.649097 4.749207 6.180825 22.437750 22.481931 22.540629 22.616044 22.617541 41.429759 41.450699 41.478822 41.545986 166.529876 106.133264 29.117929 29.117326 29.117413 29.118774 15.960003 15.959590 15.959447 15.955963 15.955942 15.608766 14.677298 14.672905 14.675007 2.366780 2.599035 2.774918 2.844833 1.675713 1.464128 1.755634 1.579523 1.608794 2.193169 1.662586 1.379288 1.381286 1.501155 1.348802 1.405125 1.658870 1.257787 1.798461 1.455925 1.167004 1.297934 1.942463 2.241589 1.956222 2.212664 2.140397 2.168587 2.337830 2.388800 3.338812 2.746046 2.622053 2.458162 2.199754 1.128467 1.913268 1.267757 1.570402 1.706291 1.284033 1.508502 1.372741 0.916718 1.049941 1.200087 1.095950 1.096522 1.528904 1.385488 1.657606 1.472729 1.450593 1.526189 1.427670 1.545712 1.638223 2.054479 1.857335 2.060420 1.748161 2.349111 2.231045 1.866649 2.301506 2.150319 2.614329 1.497741 2.246005 2.256130 2.738100 2.360658 2.602980 2.631810 2.717472 2.727400 2.797342 2.802133 2.762219 2.775024 2.926348 3.041595 3.003310 3.015735 2.910377 3.043991 3.017881 2.628758 2.691036 2.636374 2.575862 2.600859 2.712412 2.652149 2.959288 2.729243 2.789554 2.861349 4.951639 4.922307 5.020188 5.410307 11.445720 11.479921 11.514490 25.416337 57.416809 57.390784 57.404109 57.383853 57.378718 105.851045 105.848818 105.849500 105.843254 431.379398 8.351898586937D+02 PT3670.700S 2018-03-15T13:18:44.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 P O O O O C C C C C H H H H H H H H H H H 1.426365 -0.475007 -0.483091 -0.503467 -0.583323 -0.085837 -0.039775 -0.695875 -0.699782 -0.502404 0.245469 0.241196 0.258664 0.243852 0.216387 0.237080 0.249674 0.218766 0.238002 0.256943 0.236162 0.00000 -9.98334 -9.98297 -9.95497 -9.90327 -9.90225 -6.48848 -4.70494 -4.70463 -4.70428 -0.99856 -0.94774 -0.92455 -0.89106 -0.73656 -0.68093 -0.65032 -0.59741 -0.55842 -0.54313 -0.47080 -0.45120 -0.43716 -0.42431 -0.40743 -0.40105 -0.39790 -0.37107 -0.36773 -0.35713 -0.34612 -0.34100 -0.31681 -0.30797 -0.30145 -0.27756 -0.26762 -0.26444 -0.24682 -0.24269 -0.07307 -0.00628 0.02161 0.03390 0.05352 0.08261 0.09146 0.09301 0.11151 0.12019 0.12279 0.12819 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1.13253 0.85921 0.95054 0.95530 0.94987 1.15927 1.26255 0.25791 0.45955 0.49119 1.13247 0.85934 0.94392 0.94664 1.00981 1.29277 1.08715 0.26483 0.52166 0.44004 1.13276 0.85900 0.97178 1.00611 1.10779 1.15642 1.03842 0.43529 0.48260 0.39845 1.17453 0.81400 0.75131 0.55228 0.73505 0.88761 0.89812 0.09540 0.05563 0.09680 1.17453 0.81403 0.75089 0.55169 0.71542 0.86076 0.94451 0.06867 0.04671 0.13491 1.17422 0.81434 0.72626 0.68834 0.92894 0.92678 0.86804 0.20342 0.21849 0.12928 1.17422 0.81434 0.72657 0.68733 0.91641 0.92977 0.87706 0.18629 0.22453 0.13862 1.17439 0.81441 0.75139 0.67656 0.66406 0.96998 0.98751 0.05184 0.19022 0.20496 0.51452 0.24580 0.51450 0.24325 0.50592 0.24124 0.50749 0.24961 0.50715 0.28218 0.50678 0.25039 0.50701 0.24486 0.50711 0.28040 0.51266 0.25220 0.50777 0.23682 0.51149 0.24591 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 P O O O O C C C C C H H H H H H H H H H H 1.373782 -0.472142 -0.477925 -0.498625 -0.588606 -0.060727 -0.062121 -0.678113 -0.675146 -0.485323 0.239686 0.242245 0.252841 0.242904 0.210664 0.242829 0.248130 0.212487 0.235143 0.255413 0.242606 0.00000 -1.05715941e+00 5.08856567e-01 8.78705476e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6870 1.2934 2.2334 3.7258 -52.3290 -70.9198 -72.5638 3.9279 6.4902 1.0050 12.9419 -5.6489 -7.2930 3.9279 6.4902 1.0050 25.4327 80.5241 -4.1175 0.7466 26.3081 16.0031 -2.4709 28.7342 -3.4296 -6.3403 -1190.9135 -482.0799 -477.9246 -15.1821 -5.9828 -22.1467 -84.4680 -41.9275 -100.8467 -291.6585 -290.9496 -165.7179 -39.5323 -13.8175 -1.3828 0 -838.5755966 3.855E-9 4.276E-5 9.6219675,-4.1998273,-5.4221402,2.9203234,4.8253047,0.7472296 C01 [X(C5H11O4P1)] -1.0571594 0.5088566 0.8787055 @ -0.000057757 0.000069468 0.000205745 0.000009713 -0.000034176 -0.000013280 0.000032579 -0.000003453 -0.000004073 -0.000084511 -0.000065764 -0.000138441 0.000086280 -0.000051302 -0.000094681 0.000003708 -0.000012794 0.000025092 -0.000033248 0.000058369 -0.000006259 0.000006999 -0.000001275 0.000003312 0.000014092 -0.000007323 -0.000000122 0.000036848 0.000054532 0.000004816 -0.000002280 0.000011520 0.000001002 0.000003092 -0.000009730 0.000004847 0.000003664 0.000006049 0.000003598 0.000002554 0.000000933 -0.000001091 0.000003798 0.000003514 -0.000003989 -0.000005288 -0.000000173 -0.000003185 -0.000007243 0.000002189 0.000001298 -0.000000266 0.000003736 0.000008127 0.000020953 -0.000006454 -0.000003904 -0.000031552 -0.000000286 0.000010820 -0.000002135 -0.000017579 0.000000369 155.024861 AuxInfo=1/0/N:8,9,10,6,7,5,4,2,3,1/E:(1,2)(4,5)(8,9)/CRV:6.1,10.4/rA:21P4OOOO1CCCCCHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3s6;s6;s7;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000271734 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H11O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 155.024861 0 1 AuxInfo=1/0/N:8,9,10,6,7,5,4,2,3,1/E:(1,2)(4,5)(8,9)/CRV:6.1,10.4/rA:21P4OOOO1CCCCCHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3s6;s6;s7;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11182.inp" -scrdir="/scratch/" chk=000271734-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 000271734 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 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| 0.000207 0.000068 0.162877 0.037505 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.179276e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 710.8837659096 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 0 155.024861 AuxInfo=1/0/N:8,9,10,6,7,5,4,2,3,1/E:(1,2)(4,5)(8,9)/CRV:6.1,10.4/rA:21P4OOOO1CCCCCHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3s6;s6;s7;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.755728 0.000000 1.747881 2.575068 0.000000 1.724584 2.816889 2.647248 0.000000 1.583316 2.829331 2.912834 2.781458 0.000000 2.669263 1.502305 2.449269 3.531104 3.984357 0.000000 2.664628 2.446402 1.501951 3.717834 3.851096 1.564793 0.000000 3.448070 2.487299 3.201841 3.572646 4.960031 1.530548 2.595573 0.000000 3.444534 3.199448 2.485775 4.871943 4.112431 2.595707 1.530343 3.922716 0.000000 2.763660 3.895644 3.983853 1.485835 3.117260 4.878134 5.135395 4.905469 6.159257 0.000000 3.527327 2.067500 3.368752 4.547607 4.618153 1.103354 2.206766 2.195042 2.669206 5.818937 0.000000 3.521803 3.366841 2.066921 4.228120 4.803590 2.206750 1.103107 2.669785 2.192966 5.699605 2.801895 0.000000 3.199920 2.807561 2.907687 2.877597 4.776847 2.184870 2.802426 1.104390 4.298260 4.218900 3.112054 2.764732 0.000000 3.897704 2.684385 4.068987 3.878360 5.308436 2.172103 3.539290 1.102770 4.745024 5.005302 2.550827 3.745999 1.790005 0.000000 4.396557 3.447504 3.802787 4.549860 5.908590 2.177362 2.922153 1.106327 4.143930 5.921704 2.528223 2.623912 1.796246 1.790849 0.000000 3.212507 2.904211 2.822100 4.842887 3.539240 2.795950 2.187392 4.293030 1.104822 5.971324 2.747641 3.112154 4.713354 4.933783 4.712659 0.000000 3.875103 4.056105 2.671688 5.246666 4.361841 3.537992 2.172078 4.746497 1.102610 6.485386 3.746575 2.557431 4.940921 5.654791 4.924723 1.790004 0.000000 4.401531 3.814533 3.444900 5.766652 5.127213 2.932368 2.177410 4.150547 1.106137 7.099601 2.639018 2.518470 4.723834 4.928092 4.127892 1.793281 1.791171 0.000000 3.213481 3.917382 4.648860 2.130580 3.512890 5.038808 5.596496 5.003196 6.606439 1.103624 5.867413 6.227594 4.457767 4.860758 6.068771 6.317686 7.076329 7.473785 0.000000 2.860237 4.246824 4.138631 2.144433 2.647799 5.342243 5.405459 5.634725 6.209980 1.103681 6.237370 6.063962 5.015435 5.814630 6.652421 5.911263 6.417722 7.224741 1.809147 0.000000 3.616876 4.763726 4.520276 2.060102 4.089925 5.550782 5.725741 5.345145 6.865554 1.099991 6.557223 6.120086 4.492902 5.476019 6.276113 6.807816 7.119105 7.797389 1.810160 1.813124 0.000000 C5H11O4P 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 0 155.024861 AuxInfo=1/0/N:8,9,10,6,7,5,4,2,3,1/E:(1,2)(4,5)(8,9)/CRV:6.1,10.4/rA:21P4OOOO1CCCCCHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3s6;s6;s7;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 1.7815877 0.9019100 0.7325216 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= 3576 LenP2D= 12082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.90D-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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -838.146172408692 -837.842804072796 0.303368335896 -838.166396836647 -0.323592763851 -837.741987411289 0.424409425359 -838.568956817172 -0.826969405883 -838.573117469918 -0.004160652747 -838.575491368185 -0.002373898267 -838.575635609803 -0.000144241617 -838.575654946062 -0.000019336259 -838.575656463326 -0.000001517264 -838.575681437109 -0.000024973783 -838.575679365047 0.000002072062 -838.575681781610 -0.000002416563 -838.575681749398 0.000000032212 -838.575681807549 -0.000000058151 -838.575681808931 -0.000000001382 -838.575681808981 -0.000000000050 -838.575681808983 -0.000000000003 -838.575681809 18 8.351894495822e+02 -3.398324955924e+03 1.013676058624e+03 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=37387153. 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= 1.11D+02 4.35D+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= 4.53D+01 1.59D+00. 63 vectors produced by pass 2 Test12= 5.73D-15 1.52D-09 XBig12= 1.09D-01 6.85D-02. 63 vectors produced by pass 3 Test12= 5.73D-15 1.52D-09 XBig12= 2.68D-05 5.91D-04. 37 vectors produced by pass 4 Test12= 5.73D-15 1.52D-09 XBig12= 2.65D-09 7.25D-06. 5 vectors produced by pass 5 Test12= 5.73D-15 1.52D-09 XBig12= 1.82D-13 5.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 294 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.508 1.954 86.322 -0.610 -2.923 69.410 164.548 15.956 152.064 -4.004 -14.177 136.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT602.600S 2018-03-15T13:21:22.000+01:00 -76.51897 -18.80320 -18.80266 -18.80210 -18.75918 -9.98335 -9.98297 -9.95497 -9.90327 -9.90225 -6.48849 -4.70495 -4.70464 -4.70429 -0.99857 -0.94774 -0.92456 -0.89106 -0.73656 -0.68093 -0.65032 -0.59741 -0.55843 -0.54313 -0.47081 -0.45120 -0.43716 -0.42431 -0.40744 -0.40105 -0.39790 -0.37107 -0.36773 -0.35713 -0.34612 -0.34100 -0.31681 -0.30798 -0.30145 -0.27757 -0.26762 -0.26444 -0.24683 -0.24270 -0.07308 -0.00626 0.02159 0.03389 0.05350 0.08261 0.09144 0.09300 0.11151 0.12019 0.12279 0.12819 0.13151 0.15845 0.16666 0.16860 0.17021 0.17304 0.19084 0.20335 0.21688 0.23579 0.24288 0.24509 0.26220 0.27421 0.29223 0.30995 0.32560 0.34003 0.34524 0.37238 0.39522 0.41037 0.43388 0.44995 0.45769 0.47503 0.52353 0.53316 0.57900 0.64667 0.67171 0.70408 0.73733 0.75512 0.79433 0.82952 0.84719 0.85325 0.88447 0.90805 0.92968 0.93757 0.95480 0.97456 0.99607 1.02420 1.04897 1.05873 1.07414 1.08747 1.09711 1.11824 1.15246 1.18599 1.26924 1.29671 1.47402 1.56134 1.59014 1.74816 4.58093 4.64906 4.74921 6.18082 22.43774 22.48192 22.54062 22.61604 22.61754 41.42975 41.45069 41.47881 41.54597 166.52986 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 P O O O O C C C C C H H H H H H H H H H H 1.373624 -0.472110 -0.477850 -0.498574 -0.588613 -0.060688 -0.062342 -0.678045 -0.675010 -0.485318 0.239696 0.242272 0.252831 0.242893 0.210657 0.242822 0.248120 0.212479 0.235137 0.255422 0.242598 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 P O O O O C C C C C 1.373624 -0.472110 -0.477850 -0.498574 -0.588613 0.179007 0.179931 0.028336 0.028410 0.247839 0.00000 8.60383168e-01 1.15565799e+00 -2.70400551e-01 1.09507748e+02 1.95448369e+00 8.63224554e+01 -6.09864080e-01 -2.92331386e+00 6.94102593e+01 -0.0008 0.0011 0.0020 10.4492 13.6172 16.2032 55.0923 58.8712 72.6089 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 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