Gaussian 09 GINC-KIMIK2073 CBGUSER 000228210 EM64L-G09RevD.01 7-Jan-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 104.063 0 1 AuxInfo=1/0/N:7,5,6,3,4,8,1,2/CRV:1.3,2.3,3.3,5.3,6.3,8.1/rA:14OO1CC3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s5s6;s1s2s4;s3;s3;s5;s6;s7;s1;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18741.inp" -scrdir="/scratch/" chk=000228210.chk nprocshared=4 mem=3GB #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 000228210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 12 12 12 12 12 12 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 3 3 4 4 5 5 6 6 7 8 14 8 4 5 9 10 6 8 7 11 7 12 13 1.3834 0.9943 1.2118 1.5135 1.5106 1.1082 1.1082 1.3622 1.4575 1.3558 1.0752 1.4696 1.0795 1.0759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 9 3 3 6 3 3 7 4 4 7 5 5 6 1 1 2 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 14 5 9 10 9 10 10 6 8 8 7 11 11 7 12 12 6 13 13 2 4 4 111.9456 102.2182 111.7087 111.705 112.6601 112.6572 106.0555 109.808 123.5834 126.6086 110.0036 121.5222 128.4742 108.8322 127.4724 123.6954 109.138 128.0824 122.7796 118.7851 111.1721 130.0428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 5 5 9 9 10 10 4 4 9 9 10 10 3 3 8 8 3 3 6 6 3 3 11 11 4 4 12 12 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 2 4 6 8 6 8 6 8 7 11 7 11 7 11 7 12 7 12 1 2 1 2 6 13 6 13 5 13 5 13 0.0053 179.9962 -0.002 179.9998 -120.6988 59.3031 120.6895 -59.3086 -0.0015 -179.9974 120.0331 -59.9628 -120.0302 59.9738 0.0045 -179.9989 -179.9974 -0.0008 0.0253 -179.9852 -179.9726 0.017 0.0042 -179.9983 179.9998 -0.0027 -0.0055 179.9968 179.9977 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 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= 1830 NPrTT= 9502 LenC2= 1780 LenP2D= 6796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 1.73D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00848 0.01242 0.01328 0.01445 0.01523 0.01786 0.01817 0.01911 0.02163 0.05196 0.06948 0.08606 0.09718 0.11497 0.16000 0.16022 0.16714 0.21978 0.22986 0.23838 0.25148 0.27969 0.29823 0.30551 0.32785 0.32790 0.34214 0.36072 0.36518 0.36658 0.38030 0.48567 0.48614 0.49552 0.51827 0.91505 RFO step: Lambda=-1.72353000D-06. 1 2 3 0.00194582 0.00000713 0.00000000 0.00000584 0.00000375 0.00000375 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.67549 1.87999 2.37933 2.86263 2.85748 2.09462 2.09462 2.61535 2.76397 2.60762 2.06548 2.77015 2.06542 2.06446 1.88710 1.80246 1.95168 1.95163 1.96032 1.96030 1.84104 1.90177 2.20061 2.18080 1.90984 2.16228 2.21106 1.90809 2.17890 2.19619 1.90260 2.20663 2.17395 2.11652 1.94513 2.22153 -0.00129 -3.14015 0.00013 -3.14150 -2.11139 1.03017 2.11160 -1.03003 -0.00003 3.14151 2.10561 -1.03603 -2.10561 1.03593 -0.00018 3.14157 3.14145 0.00001 -0.00144 -3.14010 3.14012 0.00145 -0.00007 3.14155 3.14158 0.00001 0.00016 -3.14147 -3.14159 -0.00002 -0.00023 0.00003 -0.00063 -0.00002 0.00009 -0.00001 -0.00001 0.00013 0.00004 -0.00015 -0.00014 0.00009 -0.00011 -0.00011 0.00040 0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00010 0.00000 0.00009 0.00004 -0.00003 -0.00001 0.00005 -0.00014 0.00009 -0.00003 -0.00008 0.00011 -0.00026 0.00019 0.00007 0.00008 -0.00009 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00009 -0.00009 0.00009 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00017 0.00011 0.00010 -0.00002 -0.00002 -0.00008 0.00034 -0.00006 0.00005 0.00021 0.00004 0.00005 0.00038 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00006 -0.00001 -0.00022 0.00023 0.00001 -0.00023 0.00022 0.00002 0.00031 -0.00033 -0.00002 0.00024 -0.00022 0.00019 -0.00012 -0.00006 0.00006 -0.00007 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00004 -0.00004 0.00004 0.00005 0.00001 0.00000 0.00001 0.00000 0.00007 -0.00007 0.00008 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00051 0.00005 -0.00032 -0.00023 0.00011 -0.00001 0.00000 0.00039 -0.00054 -0.00018 -0.00043 -0.00003 -0.00036 -0.00037 0.00156 0.00024 -0.00010 0.00003 0.00017 0.00024 -0.00056 -0.00036 0.00038 -0.00002 0.00001 0.00033 -0.00033 0.00024 -0.00136 0.00112 -0.00012 -0.00090 0.00102 -0.00113 0.00078 0.00037 0.00479 -0.00530 -0.00052 -0.00037 -0.00082 -0.00067 -0.00007 0.00008 0.00019 0.00034 0.00031 0.00046 -0.00011 0.00004 0.00065 0.00012 0.00050 -0.00003 0.00539 -0.00545 0.00556 -0.00528 0.00018 0.00010 0.00002 -0.00005 -0.00053 -0.00045 0.00001 0.00008 -0.00049 0.00003 -0.00049 -0.00013 0.00021 -0.00003 -0.00002 0.00031 -0.00020 -0.00024 -0.00039 0.00017 -0.00032 -0.00032 0.00195 0.00023 -0.00013 -0.00001 0.00018 0.00025 -0.00050 -0.00036 0.00016 0.00021 0.00002 0.00010 -0.00012 0.00025 -0.00104 0.00079 -0.00014 -0.00066 0.00080 -0.00096 0.00064 0.00029 0.00485 -0.00536 -0.00052 -0.00037 -0.00081 -0.00066 -0.00009 0.00006 0.00019 0.00035 0.00027 0.00043 -0.00007 0.00009 0.00065 0.00012 0.00051 -0.00003 0.00546 -0.00552 0.00564 -0.00534 0.00018 0.00010 0.00002 -0.00005 -0.00053 -0.00046 0.00001 0.00009 2.67500 1.88002 2.37885 2.86250 2.85769 2.09459 2.09460 2.61566 2.76377 2.60737 2.06509 2.77033 2.06510 2.06415 1.88904 1.80270 1.95155 1.95163 1.96050 1.96055 1.84054 1.90141 2.20076 2.18101 1.90987 2.16238 2.21094 1.90835 2.17786 2.19698 1.90246 2.20597 2.17475 2.11557 1.94577 2.22182 0.00357 3.13767 -0.00039 3.14132 -2.11220 1.02951 2.11151 -1.02996 0.00016 -3.14133 2.10589 -1.03560 -2.10568 1.03601 0.00048 -3.14150 -3.14123 -0.00002 0.00403 3.13757 -3.13743 -0.00389 0.00011 -3.14153 -3.14159 -0.00004 -0.00038 3.14126 -3.14158 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000632 0.000120 0.009156 0.001945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.555456e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 3 3 4 4 5 5 6 6 7 8 14 8 4 5 9 10 6 8 7 11 7 12 13 1.4158 0.9948 1.2591 1.5148 1.5121 1.1084 1.1084 1.384 1.4626 1.3799 1.093 1.4659 1.093 1.0925 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 8 4 4 4 5 5 9 3 3 6 3 3 7 4 4 7 5 5 6 1 1 2 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 14 5 9 10 9 10 10 6 8 8 7 11 11 7 12 12 6 13 13 2 4 4 108.1227 103.2736 111.823 111.8204 112.3181 112.3168 105.4837 108.9637 126.0855 124.9508 109.426 123.8897 126.6843 109.3255 124.842 125.8324 109.0112 126.4308 124.558 121.2678 111.4477 127.2843 -DE/DX = 0.0004|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001 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 14 14 5 5 9 9 10 10 4 4 9 9 10 10 3 3 8 8 3 3 6 6 3 3 11 11 4 4 12 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 2 4 6 8 6 8 6 8 7 11 7 11 7 11 7 12 7 12 1 2 1 2 6 13 6 13 5 13 5 -0.0737 180.0826 0.0074 180.0055 -120.9738 59.0243 120.9857 -59.0162 -0.0018 -180.0048 120.6428 -59.3601 -120.6427 59.3544 -0.0101 -180.0015 -180.0082 0.0003 -0.0824 180.0855 -180.0846 0.0833 -0.004 -180.0023 -180.001 0.0008 0.009 180.0073 -179.9997 -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 = 0.0001|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:7,5,6,3,4,8,1,2/CRV:1.3,2.3,3.3,5.3,6.3,8.1/rA:14OO1CC3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s5s6;s1s2s4;s3;s3;s5;s6;s7;s1;/rC:;;;;;;;;;;;;;; 0.000000 2.235339 0.000000 2.794491 3.773781 0.000000 2.344044 2.421854 1.513515 0.000000 4.240891 4.771184 1.510589 2.353790 0.000000 3.653951 3.053991 2.354521 1.362240 2.303077 0.000000 4.596024 4.457868 2.349727 2.303848 1.355786 1.469560 0.000000 1.383400 1.211806 2.618293 1.457496 3.769058 2.519529 3.725490 0.000000 2.796695 4.115620 1.108206 2.181665 2.190867 3.120659 3.120806 2.951091 0.000000 2.796362 4.115696 1.108219 2.181629 2.190841 3.120575 3.120770 2.951075 1.770762 0.000000 5.058994 5.807760 2.266318 3.386187 1.075179 3.354977 2.192723 4.757211 2.682514 2.682535 0.000000 4.222030 3.005100 3.407669 2.193270 3.326117 1.079534 2.255048 2.905109 4.122458 4.122362 4.343901 0.000000 5.643939 5.294953 3.401241 3.319997 2.189810 2.242618 1.075933 4.692117 4.123322 4.123292 2.688356 2.650989 0.000000 0.994315 2.342692 3.788802 3.226377 5.229061 4.462176 5.518486 1.982575 3.732380 3.732105 6.053001 4.881015 6.546359 0.000000 4.9417705 1.5201623 1.1710588 -9.91714 -9.91564 -9.91367 -1.02392 -0.93474 -0.80553 -0.68334 -0.65637 -0.59140 -0.51990 -0.48888 -0.48570 -0.41715 -0.40339 -0.38922 -0.38348 -0.35625 -0.34991 -0.33241 -0.32412 -0.28730 -0.26718 -0.22595 -0.21503 -0.09383 -0.01165 0.04711 0.05456 0.10288 0.12004 0.12566 0.13541 0.14087 0.17184 0.18224 0.19720 0.22750 0.23651 0.25691 0.25747 0.27112 0.29596 0.30223 0.32733 0.35426 0.35739 0.36543 0.38955 0.39320 0.41711 0.42512 0.43562 0.44815 0.45185 0.54059 0.57306 0.58084 0.61739 0.62383 0.65807 0.66778 0.70966 0.78048 0.79101 0.80386 0.82756 0.86675 0.89680 0.92155 0.97211 1.03931 1.07859 1.13046 1.15203 1.19715 1.29918 1.40527 1.57051 1.71909 22.28983 22.44269 22.55401 22.59406 22.68368 22.73404 41.46742 41.55560 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 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 -18.79549 -18.75227 -10.02699 -9.92180 -9.92130 -9.91714 -9.91564 -9.91367 -1.02392 -0.93474 -0.80553 -0.68334 -0.65637 -0.59140 -0.51990 -0.48888 -0.48570 -0.41715 -0.40339 -0.38922 -0.38348 -0.35625 -0.34991 -0.33241 -0.32412 -0.28730 -0.26718 -0.22595 -0.21503 -0.09383 -0.01165 0.04711 0.05456 0.10288 0.12004 0.12566 0.13541 0.14087 0.17184 0.18224 0.19720 0.22750 0.23651 0.25691 0.25747 0.27112 0.29596 0.30223 0.32733 0.35426 0.35739 0.36543 0.38955 0.39320 0.41711 0.42512 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0.00336 0.00001 0.01292 0.00000 0.03708 -0.02518 -0.16193 0.12341 -0.00065 0.01344 -0.04333 0.02822 -0.31941 -0.02915 0.00038 -0.05519 0.11284 0.07568 0.44239 0.00103 0.57566 0.25084 0.30663 0.36622 0.02613 -0.43765 0.00088 -0.65050 -0.57833 0.01754 0.14491 -0.04521 0.49023 0.47450 -0.01144 -0.00147 0.00425 0.00299 0.00093 -0.00903 -0.02527 0.01507 0.00045 -0.00004 -0.00126 0.00128 0.00078 0.00061 0.00091 0.00059 0.00926 -0.00561 -0.00998 -0.02489 -0.00812 0.06802 0.05648 -0.00812 -0.07890 0.00001 -0.04024 -0.00449 0.00001 0.00932 -0.07404 0.01880 0.08178 0.00001 0.00000 0.02098 -0.00002 0.00003 0.00003 1.37884 -0.00206 -0.00764 -0.28254 -0.03446 -0.17949 -0.19802 0.30859 -0.81495 0.00029 0.00668 -0.24331 -0.00034 -0.24722 0.75250 0.00054 -0.22758 -0.15333 0.00009 -0.23705 0.00021 -0.19152 -0.00022 0.07380 -0.40398 -0.08812 0.52995 -0.00275 -0.16872 -0.02731 0.15382 -0.06333 -0.17002 -0.00025 -0.01304 -0.30011 -0.21519 -0.86892 -0.00225 -1.47677 -0.61564 -0.58290 -0.28198 0.11131 1.23071 0.00098 -0.13689 -0.48974 -0.16829 0.07888 -0.18198 -0.21510 -0.29575 -0.02834 -0.03479 -0.05626 -0.06495 -0.02314 0.03988 -0.01075 0.00042 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13230 0.85947 0.94763 0.87928 1.06042 1.13764 1.27042 0.27485 0.35432 0.52639 1.13244 0.85924 0.97201 0.83234 1.19865 1.18278 1.03167 0.32365 0.32323 0.36935 1.17424 0.81419 0.72967 0.66169 0.86192 0.91162 0.92627 0.06959 0.12944 0.25170 1.17434 0.81408 0.75622 0.37731 0.89089 0.91220 0.80863 -0.07282 -0.15891 0.21788 1.17447 0.81414 0.76166 0.50498 0.91304 0.93259 0.73450 0.11730 0.05603 0.22254 1.17446 0.81402 0.76134 0.57403 0.90553 0.96776 0.72035 0.08108 0.16366 0.21430 1.17443 0.81418 0.76279 0.47749 0.91392 0.93320 0.76616 0.10129 0.04060 0.24805 1.17454 0.81389 0.80779 0.19305 0.93869 0.80128 0.75116 0.15759 0.11743 0.17130 0.49849 0.24309 0.49848 0.24309 0.52035 0.22783 0.51679 0.20235 0.52051 0.22389 0.47220 0.14809 -1.9452 -1.7008 -0.0001 2.5839 -41.9955 -44.3332 -47.5172 -6.0122 -0.0016 -0.0019 2.6198 0.2821 -2.9019 -6.0122 -0.0016 -0.0019 7.5242 7.1630 -0.0038 -9.8569 -20.8602 -0.0055 6.3229 -0.9429 -0.0028 0.0019 -744.7332 -290.3881 -54.1752 -67.7658 -0.0020 0.2826 0.0018 0.0237 0.0048 -179.5507 -161.3723 -58.9525 0.0023 0.0048 5.1769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:7,5,6,3,4,8,1,2/CRV:1.3,2.3,3.3,5.3,6.3,8.1/rA:14OO1CC3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s5s6;s1s2s4;s3;s3;s5;s6;s7;s1;/rC:;;;;;;;;;;;;;; 0.000000 2.332452 0.000000 2.874078 3.830704 0.000000 2.378697 2.440441 1.514840 0.000000 4.320218 4.800168 1.512115 2.373412 0.000000 3.701820 3.021109 2.360666 1.383982 2.317503 0.000000 4.663248 4.437680 2.361890 2.325309 1.379891 1.465902 0.000000 1.415810 1.259088 2.654061 1.462632 3.802596 2.524675 3.741031 0.000000 2.881035 4.197151 1.108426 2.184427 2.188166 3.131554 3.134754 2.996495 0.000000 2.882059 4.197700 1.108426 2.184394 2.188149 3.131605 3.134741 2.996405 1.764428 0.000000 5.180567 5.869158 2.307440 3.430783 1.093005 3.379462 2.213777 4.823828 2.718571 2.718522 0.000000 4.223089 2.883535 3.417713 2.199638 3.365802 1.092974 2.284592 2.862274 4.134933 4.134983 4.393099 0.000000 5.730705 5.287161 3.423722 3.366753 2.210888 2.271379 1.092466 4.730532 4.145302 4.145272 2.681623 2.725472 0.000000 0.994847 2.382365 3.865893 3.229466 5.296232 4.463034 5.550750 1.967354 3.832659 3.833983 6.173164 4.814708 6.594845 0.000000 4.7474040 1.4994522 1.1476534 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= 91 91 91 92 92 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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= 1830 NPrTT= 9502 LenC2= 1781 LenP2D= 6773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 1.76D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 91 91 91 92 92 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -382.001412114910 -381.986568819270 0.014843295640 -382.115714441819 -0.129145622549 -382.105788213166 0.009926228654 -382.169533368910 -0.063745155745 -382.180825222388 -0.011291853478 -382.181077998868 -0.000252776479 -382.181193973348 -0.000115974481 -382.181199374847 -0.000005401498 -382.181242882678 -0.000043507831 -382.181242884457 -0.000000001779 -382.181242926873 -0.000000042416 -382.181242944652 -0.000000017779 -382.181242948320 -0.000000003668 -382.181242948387 -0.000000000067 -382.181242948395 -0.000000000008 -382.181242948394 0.000000000001 -382.181242948 17 3.807999847260e+02 -1.577918338275e+03 4.728555436891e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113197. IVT= 45074 IEndB= 45074 NGot= 402653184 MDV= 393455330 LenX= 393455330 LenY= 393446425 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.65312393e-01 -6.69151857e-01 -2.30954769e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 6 6 6 6 6 6 1 1 1 1 1 1 0.001060454 -0.034356128 0.000000468 0.037672095 0.064475743 0.000012762 -0.000989033 0.004184699 -0.000013002 0.010144973 -0.014057105 0.000006461 0.005804746 -0.019166063 0.000012020 -0.014863284 0.005032820 0.000011364 0.008223843 0.015484027 -0.000011977 -0.027328153 -0.034353967 -0.000024009 -0.000219059 -0.000208147 -0.000582984 -0.000217817 -0.000205784 0.000589431 -0.012152983 -0.004904275 0.000001108 0.005900816 0.007788694 -0.000002053 -0.010646343 0.005501502 -0.000001445 -0.002390255 0.004783984 0.000001857 0.064475743 0.015735000 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -382.187964879692 -382.188032646507 -0.000067766815 -382.188002367792 0.000030278714 -382.188039316209 -0.000036948417 -382.188040552850 -0.000001236641 -382.188066507847 -0.000025954997 -382.188066372136 0.000000135710 -382.188066567880 -0.000000195744 -382.188066582016 -0.000000014135 -382.188066590852 -0.000000008837 -382.188066591670 -0.000000000818 -382.188066591708 -0.000000000038 -382.188066591714 -0.000000000006 -382.188066592 13 3.803857378910e+02 -1.569481771778e+03 4.688886907353e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113197. IVT= 45074 IEndB= 45074 NGot= 402653184 MDV= 393455330 LenX= 393455330 LenY= 393446425 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= 4278 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 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 -18.802759 -18.756250 -10.030949 -9.926404 -9.925966 -9.924377 -9.920190 -9.919864 -1.004290 -0.924258 -0.802929 -0.680644 -0.657132 -0.587878 -0.517180 -0.486861 -0.479870 -0.413598 -0.407769 -0.387073 -0.375856 -0.354949 -0.348961 -0.337704 -0.327490 -0.287015 -0.266238 -0.227183 -0.213950 -0.100949 -0.020250 0.044364 0.045267 0.100679 0.114542 0.121258 0.130627 0.138961 0.154100 0.166392 0.193000 0.218661 0.227000 0.251796 0.258917 0.274393 0.292270 0.296438 0.324327 0.350431 0.352184 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0.81421 0.76221 0.49069 0.91088 0.92360 0.76059 0.09491 0.04047 0.25055 1.17464 0.81391 0.80480 0.24914 0.92047 0.78815 0.73657 0.15483 0.10397 0.18407 0.49792 0.24211 0.49793 0.24215 0.51220 0.24406 0.51028 0.21162 0.51314 0.23807 0.47443 0.14663 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C H H H H H H -0.440588 -0.253769 -0.533409 0.286119 -0.219674 -0.355016 -0.222570 0.069458 0.259966 0.259917 0.243742 0.278098 0.248783 0.378945 0.00000 -8.45754392e-01 -6.93100194e-01 2.53598028e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1497 -1.7617 0.0006 2.7793 -41.5469 -45.0390 -47.8533 -5.6201 0.0029 -0.0013 3.2662 -0.2259 -3.0403 -5.6201 0.0029 -0.0013 6.3600 7.2434 0.0158 -11.6584 -20.2027 0.0310 5.9418 -0.9344 0.0105 -0.0063 -743.9803 -301.9518 -54.7993 -67.6335 0.0955 0.8273 0.0126 0.0572 0.0193 -188.2998 -164.9234 -60.5866 -0.0165 0.0302 4.6233 0 -382.1880666 9.376E-9 1.695E-4 2.4283037,-0.1679384,-2.2603653,-4.1784436,0.0021364,-0.0009445 C01 [X(C6H6O2)] -0.8457544 -0.6931002 0.0002536 @ 0.000162749 0.000545063 -0.000094284 -0.000265714 -0.000587276 -0.000129394 -0.000012468 0.000053129 -0.000015237 0.000196196 -0.000000712 -0.000085530 -0.000192459 0.000123159 -0.000005738 -0.000160039 0.000148043 -0.000028666 -0.000134897 -0.000010862 0.000015851 0.000092526 0.000189493 0.000342999 0.000032214 -0.000018235 -0.000034740 0.000028528 -0.000022903 0.000033738 0.000120553 0.000064672 0.000003832 0.000060515 -0.000139545 -0.000000811 0.000022656 -0.000141393 0.000003540 0.000049642 -0.000202632 -0.000005559 104.063 AuxInfo=1/0/N:7,5,6,3,4,8,1,2/CRV:1.3,2.3,3.3,5.3,6.3,8.1/rA:14OO1CC3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s5s6;s1s2s4;s3;s3;s5;s6;s7;s1;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000228210 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:7,5,6,3,4,8,1,2/CRV:1.3,2.3,3.3,5.3,6.3,8.1/rA:14OO1CC3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s5s6;s1s2s4;s3;s3;s5;s6;s7;s1;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19064.inp" -scrdir="/scratch/" chk=000228210-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 12 12 12 12 12 12 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 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 (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| 0.000601 0.000174 0.003873 0.001120 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.865780e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 338.0192656239 92 216 92 29 29 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:7,5,6,3,4,8,1,2/CRV:1.3,2.3,3.3,5.3,6.3,8.1/rA:14OO1CC3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s5s6;s1s2s4;s3;s3;s5;s6;s7;s1;/rC:;;;;;;;;;;;;;; 0.000000 2.332452 0.000000 2.874078 3.830704 0.000000 2.378697 2.440440 1.514840 0.000000 4.320218 4.800167 1.512114 2.373413 0.000000 3.701820 3.021108 2.360666 1.383982 2.317504 0.000000 4.663249 4.437680 2.361890 2.325310 1.379891 1.465902 0.000000 1.415811 1.259088 2.654061 1.462632 3.802597 2.524675 3.741032 0.000000 2.881035 4.197151 1.108426 2.184427 2.188166 3.131554 3.134754 2.996495 0.000000 2.882059 4.197700 1.108427 2.184395 2.188149 3.131605 3.134740 2.996406 1.764428 0.000000 5.180567 5.869158 2.307440 3.430783 1.093005 3.379463 2.213777 4.823828 2.718572 2.718521 0.000000 4.223089 2.883535 3.417712 2.199638 3.365801 1.092973 2.284592 2.862274 4.134932 4.134983 4.393099 0.000000 5.730705 5.287160 3.423722 3.366753 2.210888 2.271379 1.092466 4.730531 4.145302 4.145271 2.681623 2.725471 0.000000 0.994847 2.382365 3.865893 3.229466 5.296233 4.463035 5.550751 1.967355 3.832659 3.833984 6.173164 4.814708 6.594845 0.000000 C6H6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:7,5,6,3,4,8,1,2/CRV:1.3,2.3,3.3,5.3,6.3,8.1/rA:14OO1CC3C3C3C3C3HHHHHH/rB:;;s3;s3;s4;s5s6;s1s2s4;s3;s3;s5;s6;s7;s1;/rC:;;;;;;;;;;;;;; 4.7474030 1.4994522 1.1476534 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= 1830 NPrTT= 9502 LenC2= 1781 LenP2D= 6773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 1.76D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 91 91 91 92 92 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -382.010397217541 -382.063435771021 -0.053038553480 -382.088887524902 -0.025451753880 -381.796737751077 0.292149773824 -382.167301419975 -0.370563668898 -382.185759917409 -0.018458497434 -382.187905923272 -0.002146005863 -382.188043016680 -0.000137093408 -382.188048683163 -0.000005666483 -382.188049806661 -0.000001123498 -382.188072821895 -0.000023015234 -382.188072876458 -0.000000054563 -382.188072867035 0.000000009423 -382.188072885493 -0.000000018458 -382.188072888257 -0.000000002764 -382.188072888398 -0.000000000140 -382.188072888405 -0.000000000008 -382.188072888409 -0.000000000003 -382.188072888 18 3.803857148569e+02 -1.569481721982e+03 4.688886686131e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10113349. IVT= 45226 IEndB= 45226 NGot= 402653184 MDV= 393455178 LenX= 393455178 LenY= 393446273 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= 4278 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10103042. 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.06D-15 2.22D-09 XBig12= 3.08D+02 1.59D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.06D-15 2.22D-09 XBig12= 9.85D+01 2.82D+00. 42 vectors produced by pass 2 Test12= 4.06D-15 2.22D-09 XBig12= 6.91D-01 1.86D-01. 42 vectors produced by pass 3 Test12= 4.06D-15 2.22D-09 XBig12= 5.72D-04 4.45D-03. 28 vectors produced by pass 4 Test12= 4.06D-15 2.22D-09 XBig12= 7.05D-08 3.44D-05. 6 vectors produced by pass 5 Test12= 4.06D-15 2.22D-09 XBig12= 2.47D-12 2.46D-07. 2 vectors produced by pass 6 Test12= 4.06D-15 2.22D-09 XBig12= 6.28D-16 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 204 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.618 0.015 76.250 -0.009 0.004 32.420 206.680 -8.040 170.089 -0.021 0.003 48.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT209.500S Sun Jan 7 00:28:04 2018 -18.80276 -18.75625 -10.03095 -9.92641 -9.92597 -9.92438 -9.92019 -9.91986 -1.00429 -0.92426 -0.80293 -0.68064 -0.65713 -0.58788 -0.51718 -0.48686 -0.47987 -0.41360 -0.40777 -0.38707 -0.37586 -0.35495 -0.34896 -0.33770 -0.32749 -0.28702 -0.26624 -0.22718 -0.21395 -0.10095 -0.02025 0.04436 0.04527 0.10068 0.11454 0.12126 0.13063 0.13896 0.15410 0.16639 0.19300 0.21866 0.22700 0.25179 0.25892 0.27439 0.29227 0.29644 0.32432 0.35043 0.35218 0.36386 0.38589 0.39043 0.41049 0.42143 0.42390 0.44919 0.45030 0.53116 0.54647 0.57461 0.59990 0.61454 0.64867 0.65431 0.69561 0.77399 0.78374 0.79838 0.83101 0.86546 0.90049 0.91344 0.96395 1.04040 1.07149 1.10344 1.12932 1.18114 1.28779 1.40319 1.57684 1.70920 22.28132 22.43745 22.54373 22.58554 22.67350 22.71793 41.46214 41.54583 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C H H H H H H -0.440581 -0.253766 -0.533406 0.286113 -0.219662 -0.355044 -0.222565 0.069450 0.259970 0.259922 0.243740 0.278105 0.248779 0.378945 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O C C C C C C -0.061636 -0.253766 -0.013515 0.286113 0.024079 -0.076939 0.026214 0.069450 0.00000 8.22741898e-01 -7.20309726e-01 -2.54412376e-04 1.02618362e+02 1.49816915e-02 7.62500971e+01 -9.03645567e-03 4.45459139e-03 3.24198868e+01 -5.6575 -0.0010 -0.0007 0.0006 12.6299 13.0194 85.7950 171.1456 180.4889 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 85.7380 171.1442 180.4885 354.0649 391.4534 482.9003 515.6040 581.8610 632.0222 687.1540 712.6133 811.5710 863.2855 894.2881 924.4593 959.1294 966.1152 1009.2531 1019.8382 1088.2487 1102.3352 1152.4948 1229.4771 1275.6261 1333.7430 1362.8967 1384.0782 1506.3328 1586.1486 1638.9565 2994.8479 3037.2816 3170.0840 3185.6780 3204.9274 3527.2815 5.1514 3.9613 5.0555 1.5813 6.8128 6.3705 2.4400 1.1906 4.5041 2.5596 1.5864 6.0374 4.5674 2.0614 1.3964 1.4015 1.7361 3.8357 1.6060 1.1414 1.2203 1.7277 1.4232 2.0857 5.3989 2.2081 1.1416 5.7118 6.0541 8.1953 1.0627 1.0957 1.0878 1.0968 1.1081 1.0641 0.0223 0.0684 0.0970 0.1168 0.6151 0.8753 0.3822 0.2375 1.0600 0.7121 0.4747 2.3429 2.0055 0.9713 0.7031 0.7596 0.9547 2.3019 0.9841 0.7964 0.8737 1.3521 1.2675 1.9997 5.6585 2.4165 1.2885 7.6360 8.9740 12.9704 5.6156 5.9557 6.4411 6.5581 6.7061 7.8001 0.5140 0.5049 0.2200 28.4021 16.0071 5.5098 4.0724 83.1017 23.3305 130.5239 15.6020 14.4214 22.9997 14.6950 10.4347 0.6763 29.3977 270.1643 7.4543 0.5818 1.0740 112.6828 2.5733 34.3568 65.8570 5.0725 37.1783 61.3733 31.4547 348.7856 0.3437 3.3195 3.0670 5.5542 12.3501 38.7398 8 8 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.32 0.00 0.00 -0.28 0.00 0.00 -0.24 0.00 0.00 -0.03 0.00 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