Gaussian 09 GINC-KIMIK2028 CBGUSER 000297499 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 160.0865 0 1 AuxInfo=1/0/N:9,10,12,6,7,11,8,4,5,3,2,1/CRV:5.3,6.3,7.3,8.2,10.1,11.1/rA:24OO1O1N2NCC3C3CCC3CHHHHHHHHHHHH/rB:;;;s4;s1;s4;s1s2s7;s6;s7;s3s5;s11;s6;s6;s9;s9;s9;s10;s10;s10;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15806.inp" -scrdir="/scratch/" chk=000297499.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 000297499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 5 5 6 6 6 7 7 9 9 9 10 10 10 11 12 12 12 6 8 8 11 5 7 11 21 9 13 14 8 10 15 16 17 18 19 20 12 22 23 24 1.4671 1.3671 1.2062 1.2028 1.3619 1.3002 1.4389 1.0252 1.513 1.1055 1.1038 1.5081 1.4929 1.0956 1.1008 1.0998 1.0993 1.1023 1.1004 1.5042 1.1045 1.0981 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 4 4 11 1 1 1 9 9 13 4 4 8 1 1 2 6 6 6 15 15 16 7 7 7 18 18 19 3 3 5 11 11 11 22 22 23 1 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 8 7 11 21 21 9 13 14 13 14 14 8 10 10 2 7 7 15 16 17 16 17 17 18 19 20 19 20 20 5 12 12 22 23 24 23 24 24 117.8556 121.6387 118.2128 121.4918 120.2952 109.6079 100.4597 108.5517 113.3741 112.9314 111.1029 114.9206 130.268 114.8055 123.706 108.8801 127.3057 111.7261 111.3836 111.3528 107.6426 107.8498 106.6463 111.9617 112.1784 111.1629 105.8816 108.6115 106.749 123.3787 125.1648 111.4565 109.4622 112.7515 112.7852 106.6036 106.6219 108.2568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 7 7 5 5 4 4 21 21 1 1 1 13 13 13 14 14 14 4 4 10 10 4 4 4 8 8 8 3 3 3 5 5 5 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 6 6 6 8 8 5 5 7 7 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 9 13 14 2 7 11 21 8 10 3 12 3 12 15 16 17 15 16 17 15 16 17 1 2 1 2 18 19 20 18 19 20 22 23 24 22 23 24 75.6966 -164.697 -48.0718 6.5626 -176.977 -178.6447 1.541 178.6834 -0.3764 0.3799 -179.6425 -179.8036 0.174 168.6559 -70.9195 47.9878 57.3149 177.7395 -63.3532 -70.1835 50.2411 169.1484 78.1266 -105.5755 -102.6638 73.6341 49.0074 167.8904 -72.6687 -130.0533 -11.1703 108.2707 -0.2447 118.2338 -118.7675 179.7782 -61.7433 61.2554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4246 LenP2D= 14316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.29D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00353 0.00589 0.00710 0.00828 0.01177 0.01379 0.01573 0.01900 0.02090 0.03549 0.04205 0.05129 0.05598 0.05686 0.05775 0.05869 0.07103 0.07152 0.07310 0.07518 0.11642 0.13792 0.14444 0.15227 0.15983 0.15997 0.16001 0.16048 0.16115 0.16166 0.16358 0.16520 0.20491 0.22026 0.22699 0.24638 0.24658 0.25095 0.25781 0.26186 0.27333 0.28576 0.31118 0.32008 0.33068 0.33138 0.33280 0.33317 0.33413 0.33571 0.33665 0.33781 0.33819 0.33909 0.33962 0.34195 0.34578 0.35756 0.39503 0.43619 0.50152 0.51673 0.66625 0.85499 1.01121 RFO step: Lambda=-1.35770846D-07. 1 2 3 0.00177557 0.00000132 0.00000000 0.00000083 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.82791 2.61284 2.38580 2.36328 2.59764 2.50000 2.68782 1.94873 2.89366 2.08111 2.08707 2.83239 2.86594 2.08998 2.08403 2.08518 2.09485 2.07869 2.09498 2.88910 2.07718 2.08967 2.08968 2.02915 2.04720 2.10860 2.11571 2.05887 1.93252 1.79948 1.89796 1.95637 1.94425 1.92752 2.05186 2.19714 2.03418 2.16146 1.98516 2.13654 1.91268 1.93564 1.93295 1.88843 1.88944 1.90356 1.94924 1.90453 1.94851 1.88649 1.88642 1.88663 2.15440 2.17125 1.95753 1.89203 1.94412 1.94388 1.89768 1.89746 1.88771 1.48106 -2.70667 -0.66056 0.02773 -3.12225 -3.13895 0.00427 3.14138 0.00344 0.00466 -3.13692 -3.13851 0.00310 3.03891 -1.16050 0.95555 1.03999 3.12377 -1.04336 -1.12980 0.95398 3.07003 0.03348 -3.11636 -3.11142 0.02193 1.04695 3.13154 -1.06735 -2.09102 -0.00644 2.07787 0.00109 2.08832 -2.08571 -3.14052 -1.05329 1.05586 0.00003 -0.00016 0.00008 -0.00007 0.00006 -0.00005 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00000 0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00010 0.00006 0.00003 0.00004 -0.00003 -0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00004 0.00000 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00014 -0.00013 -0.00012 -0.00008 -0.00006 -0.00019 -0.00012 -0.00008 -0.00023 0.00006 0.00009 0.00000 0.00003 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00008 -0.00006 0.00006 0.00008 0.00043 0.00040 0.00044 0.00028 0.00025 0.00029 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00012 -0.00037 0.00010 -0.00007 0.00018 -0.00002 0.00001 -0.00003 -0.00011 -0.00003 -0.00001 0.00010 0.00002 -0.00001 0.00003 0.00002 0.00005 0.00006 -0.00006 -0.00016 0.00003 0.00003 -0.00001 0.00021 0.00019 -0.00009 -0.00009 0.00017 -0.00016 -0.00006 0.00002 0.00002 0.00021 -0.00006 -0.00035 0.00029 0.00006 0.00015 -0.00011 -0.00004 0.00029 0.00003 -0.00001 -0.00015 0.00000 -0.00017 -0.00008 0.00007 0.00023 -0.00009 -0.00002 -0.00012 -0.00007 0.00004 0.00003 0.00007 0.00013 0.00010 -0.00015 -0.00004 -0.00011 0.00014 0.00005 -0.00004 0.00078 0.00086 0.00011 -0.00052 -0.00075 -0.00047 -0.00012 -0.00028 0.00048 0.00032 0.00044 0.00046 0.00026 0.00060 0.00062 0.00042 0.00050 0.00051 0.00032 0.00124 0.00132 0.00099 0.00107 0.00038 0.00027 0.00030 0.00066 0.00055 0.00058 0.00026 0.00019 0.00021 0.00042 0.00036 0.00037 0.00011 -0.00037 0.00009 -0.00008 0.00016 -0.00003 0.00001 -0.00003 -0.00012 -0.00003 0.00000 0.00011 0.00003 -0.00001 0.00003 0.00002 0.00004 0.00006 -0.00006 -0.00017 0.00003 0.00003 -0.00001 0.00023 0.00013 -0.00009 -0.00009 0.00018 -0.00017 -0.00004 0.00001 0.00002 0.00020 -0.00005 -0.00035 0.00027 0.00008 0.00014 -0.00011 -0.00003 0.00029 0.00004 -0.00001 -0.00015 0.00000 -0.00017 -0.00011 0.00007 0.00027 -0.00010 -0.00004 -0.00011 -0.00007 0.00004 0.00003 0.00006 0.00013 0.00010 -0.00015 -0.00005 -0.00011 0.00000 -0.00008 -0.00016 0.00070 0.00080 -0.00008 -0.00064 -0.00082 -0.00069 -0.00006 -0.00019 0.00048 0.00036 0.00041 0.00043 0.00023 0.00056 0.00058 0.00038 0.00045 0.00047 0.00027 0.00116 0.00126 0.00105 0.00115 0.00081 0.00067 0.00075 0.00094 0.00079 0.00088 0.00028 0.00021 0.00023 0.00040 0.00034 0.00036 2.82803 2.61248 2.38590 2.36321 2.59780 2.49997 2.68784 1.94870 2.89355 2.08108 2.08707 2.83250 2.86597 2.08996 2.08406 2.08520 2.09490 2.07875 2.09491 2.88893 2.07721 2.08970 2.08967 2.02938 2.04733 2.10851 2.11562 2.05906 1.93235 1.79944 1.89797 1.95639 1.94445 1.92747 2.05151 2.19741 2.03426 2.16160 1.98505 2.13651 1.91297 1.93568 1.93295 1.88828 1.88944 1.90339 1.94913 1.90460 1.94878 1.88639 1.88638 1.88652 2.15434 2.17129 1.95756 1.89209 1.94425 1.94399 1.89753 1.89741 1.88760 1.48105 -2.70675 -0.66072 0.02843 -3.12145 -3.13902 0.00363 3.14055 0.00274 0.00459 -3.13711 -3.13803 0.00345 3.03932 -1.16006 0.95578 1.04055 3.12435 -1.04299 -1.12935 0.95445 3.07030 0.03464 -3.11510 -3.11037 0.02307 1.04777 3.13220 -1.06660 -2.09008 -0.00564 2.07874 0.00137 2.08853 -2.08548 -3.14011 -1.05295 1.05623 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000028 0.005542 0.001776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.675606e-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 1 1 2 3 4 4 5 5 6 6 6 7 7 9 9 9 10 10 10 11 12 12 12 6 8 8 11 5 7 11 21 9 13 14 8 10 15 16 17 18 19 20 12 22 23 24 1.4965 1.3827 1.2625 1.2506 1.3746 1.3229 1.4223 1.0312 1.5313 1.1013 1.1044 1.4988 1.5166 1.106 1.1028 1.1034 1.1085 1.1 1.1086 1.5288 1.0992 1.1058 1.1058 -DE/DX = 0.0|-DE/DX = -0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 4 4 11 1 1 1 9 9 13 4 4 8 1 1 2 6 6 6 15 15 16 7 7 7 18 18 19 3 3 5 11 11 11 22 22 23 1 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 8 7 11 21 21 9 13 14 13 14 14 8 10 10 2 7 7 15 16 17 16 17 17 18 19 20 19 20 20 5 12 12 22 23 24 23 24 24 116.262 117.2958 120.814 121.2212 117.9647 110.7253 103.1026 108.745 112.0915 111.3971 110.4388 117.5629 125.8868 116.55 123.8423 113.7414 122.4145 109.5885 110.904 110.7501 108.199 108.2568 109.066 111.6834 109.1213 111.6413 108.0879 108.0839 108.096 123.4383 124.4037 112.158 108.4053 111.3899 111.3763 108.7292 108.7163 108.1576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 7 7 5 5 4 4 21 21 1 1 1 13 13 13 14 14 14 4 4 10 10 4 4 4 8 8 8 3 3 3 5 5 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 6 6 6 8 8 5 5 7 7 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 9 13 14 2 7 11 21 8 10 3 12 3 12 15 16 17 15 16 17 15 16 17 1 2 1 2 18 19 20 18 19 20 22 23 24 22 23 84.8583 -155.0805 -37.8475 1.5886 -178.8916 -179.8484 0.2447 179.9877 0.1969 0.2669 -179.7323 -179.8232 0.1776 174.1165 -66.4916 54.749 59.5871 178.979 -59.7804 -64.733 54.6589 175.8995 1.9182 -178.5542 -178.2713 1.2563 59.9859 179.4238 -61.1544 -119.8067 -0.3689 119.053 0.0625 119.6518 -119.5027 -179.9383 -60.349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.0865 AuxInfo=1/0/N:9,10,12,6,7,11,8,4,5,3,2,1/CRV:5.3,6.3,7.3,8.2,10.1,11.1/rA:24OO1O1N2NCC3C3CCC3CHHHHHHHHHHHH/rB:;;;s4;s1;s4;s1s2s7;s6;s7;s3s5;s11;s6;s6;s9;s9;s9;s10;s10;s10;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270276 0.000000 5.183340 5.646796 0.000000 2.945846 3.268934 2.751463 0.000000 4.201029 4.526318 2.328410 1.361935 0.000000 1.467101 2.740896 6.282587 4.288043 5.589946 0.000000 2.340488 2.436047 4.051399 1.300217 2.324484 3.724302 0.000000 1.367138 1.206189 4.890782 2.370129 3.661841 2.428124 1.508129 0.000000 2.435404 3.175435 6.032653 4.563575 5.877934 1.512960 4.349108 3.077668 0.000000 3.304345 3.199276 5.137010 2.535490 2.979682 4.630511 1.492919 2.528331 5.539201 0.000000 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0.00472 -0.13450 -0.00515 -0.01814 -0.00325 0.02257 0.00197 -0.00488 -0.00297 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85928 0.95399 0.87211 1.06617 1.19739 1.17208 0.24078 0.40155 0.33517 1.13245 0.85921 0.97467 0.83572 1.22828 1.07058 1.11187 0.35468 0.37793 0.24986 1.13246 0.85921 0.97945 0.82048 1.30588 1.09476 1.00642 0.40052 0.21571 0.34390 1.15982 0.83017 0.90084 0.74269 0.85191 1.17978 0.86420 -0.08945 0.21502 0.24183 1.15922 0.83109 0.83405 0.72639 0.91928 0.99175 1.17538 0.09994 0.18307 0.47104 1.17442 0.81421 0.75372 0.58920 0.71274 0.90269 0.97282 0.07544 0.08691 0.17375 1.17428 0.81413 0.76449 0.34192 0.88535 0.88862 0.82169 -0.02273 0.08909 0.21106 1.17453 0.81384 0.80931 0.24244 0.90292 0.75521 0.82830 0.10469 0.14231 0.07385 1.17419 0.81440 0.72784 0.67051 0.93485 0.87229 0.93020 0.22053 0.12225 0.21337 1.17415 0.81434 0.72574 0.69874 0.94460 0.87764 0.93369 0.26415 0.14457 0.21446 1.17453 0.81418 0.80040 0.18793 0.89928 0.85107 0.74538 0.08095 0.04560 0.14059 1.17415 0.81430 0.72515 0.71614 0.88431 0.94629 0.92796 0.16200 0.25858 0.20467 0.51511 0.26575 0.51226 0.26361 0.51112 0.26797 0.50884 0.23505 0.50806 0.24879 0.50876 0.25835 0.50661 0.21927 0.50561 0.24245 0.49704 0.20618 0.50331 0.23071 0.50719 0.25011 0.50724 0.25048 -1.2899 4.2293 -2.4852 5.0721 -52.8915 -71.3048 -74.2213 -11.7421 -1.5498 -2.8756 13.2477 -5.1656 -8.0821 -11.7421 -1.5498 -2.8756 -43.7754 28.8730 52.0328 7.9098 -0.0846 -8.4587 -21.9669 -1.9934 17.7333 -1.3025 -2574.4160 -773.3297 -258.1158 -71.2637 -110.9297 -54.5646 -27.9910 -107.5544 -31.1463 -624.6871 -531.9606 -169.6582 -7.3918 -37.1170 -15.2451 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:9,10,12,6,7,11,8,4,5,3,2,1/CRV:5.3,6.3,7.3,8.2,10.1,11.1/rA:24OO1O1N2NCC3C3CCC3CHHHHHHHHHHHH/rB:;;;s4;s1;s4;s1s2s7;s6;s7;s3s5;s11;s6;s6;s9;s9;s9;s10;s10;s10;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334520 0.000000 4.798320 6.321734 0.000000 2.669590 3.575204 2.818943 0.000000 4.043685 4.723028 2.355284 1.374611 0.000000 1.496467 2.763727 6.134495 4.165525 5.539547 0.000000 2.413912 2.422633 4.136433 1.322944 2.303831 3.791877 0.000000 1.382657 1.262513 5.089263 2.414899 3.675565 2.445856 1.498837 0.000000 2.491190 3.327157 6.787464 4.896042 6.224068 1.531261 4.500387 3.208361 0.000000 3.787656 2.868385 5.097391 2.530302 2.842333 5.010506 1.516590 2.564885 5.617142 0.000000 4.906212 5.989985 1.250596 2.432213 1.422334 6.359131 3.618007 4.846985 7.025498 4.262724 0.000000 6.348624 7.167468 2.462106 3.748140 2.449634 7.824314 4.745083 6.119361 8.468367 4.990562 1.528846 0.000000 2.049248 3.755621 6.093557 4.547072 5.883334 1.101275 4.438424 3.264962 2.196814 5.773732 6.506674 8.013535 0.000000 2.126365 2.452593 6.866015 4.655769 6.008855 1.104431 4.031387 2.578853 2.190550 5.026332 6.963259 8.371307 1.811641 0.000000 3.443664 4.146021 7.765220 5.957673 7.298872 2.168750 5.550056 4.190623 1.105968 6.634095 8.069592 9.531806 2.532858 2.557608 0.000000 2.809582 2.860650 7.094767 4.931936 6.205182 2.183127 4.308962 3.038736 1.102820 5.188792 7.155180 8.512530 3.110536 2.512229 1.789200 0.000000 2.714373 3.995099 6.297521 4.769774 6.020966 2.181645 4.632972 3.591137 1.103431 5.855204 6.652052 8.098649 2.550436 3.105650 1.790348 1.796880 0.000000 4.457512 3.626797 5.155684 2.899026 2.883752 5.702669 2.184324 3.312360 6.086924 1.108549 4.217638 4.747137 6.493017 5.834780 7.137991 5.573232 6.189554 0.000000 3.934566 2.347107 6.096804 3.389984 3.907868 4.903709 2.145453 2.564656 5.440020 1.099995 5.330015 6.090378 5.785533 4.720616 6.373082 4.872174 5.854677 1.787752 0.000000 4.438206 3.630300 5.171021 2.905164 2.895161 5.692382 2.183847 3.307187 6.487374 1.108614 4.231709 4.759918 6.348603 5.634282 7.481668 6.143707 6.749756 1.794676 1.787897 0.000000 4.677277 4.882483 3.248675 2.102976 1.031222 6.157600 2.532915 4.025892 6.815600 2.463392 2.112355 2.533396 6.615992 6.502407 7.900973 6.653468 6.699409 2.322445 3.561550 2.332316 0.000000 7.041463 8.082184 2.582540 4.562120 3.374948 8.477922 5.673492 6.973665 9.108866 6.045142 2.146344 1.099195 8.556344 9.098103 10.144584 9.242161 8.649948 5.812214 7.144446 5.826592 3.605482 0.000000 6.682049 7.281066 3.184199 4.060846 2.747252 8.158647 4.900562 6.317748 8.647465 4.940915 2.189373 1.105807 8.465679 8.706325 9.736611 8.570381 8.256766 4.458885 6.015148 4.816156 2.572978 1.792100 0.000000 6.666764 7.287545 3.183290 4.059057 2.748153 8.150031 4.900912 6.316432 8.932325 4.946865 2.189205 1.105810 8.351858 8.574440 9.990018 8.952391 8.680592 4.812000 6.023404 4.476708 2.576660 1.791958 1.791022 0.000000 1.6743378 0.4143461 0.3443196 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= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4239 LenP2D= 14235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.91D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -607.997127595325 -607.820143012366 0.176984582959 -608.204983550603 -0.384840538237 -608.235636542900 -0.030652992298 -608.311599592157 -0.075963049256 -608.322263183819 -0.010663591662 -608.323853767639 -0.001590583820 -608.323998995290 -0.000145227651 -608.324006055109 -0.000007059819 -608.324009157066 -0.000003101957 -608.324045070227 -0.000035913160 -608.324045148610 -0.000000078383 -608.324045146398 0.000000002211 -608.324045229822 -0.000000083424 -608.324045236742 -0.000000006920 -608.324045236983 -0.000000000240 -608.324045237046 -0.000000000063 -608.324045237064 -0.000000000018 -608.324045237 18 6.062421522490e+02 -2.822559743426e+03 9.083492364221e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.07470282e-01 1.66392532e+00 -9.77750156e-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 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.009682924 -0.001695102 -0.017370614 0.028958536 0.012297925 0.065005270 0.021184573 -0.067553249 0.013300333 0.006034019 -0.010703118 0.001383120 -0.007039858 -0.004339739 -0.000447445 0.006469309 0.002017870 -0.009788242 0.011576433 -0.002129867 0.006440363 -0.032337800 -0.006058148 -0.049054183 -0.001807727 -0.008497212 0.007968587 -0.003885329 0.012733729 0.000245746 -0.009647894 0.069527558 -0.011239624 -0.018900720 -0.004680246 -0.003210481 0.006108600 -0.002064620 0.004102874 0.002899007 -0.001257566 0.000336205 0.006237193 -0.001620110 -0.001215965 0.000659017 0.001792705 0.001654702 -0.001228834 -0.000580001 -0.004083004 -0.006097646 0.002719059 0.001364102 0.001018243 -0.002734229 0.000385919 -0.002194735 0.001590303 -0.004688454 -0.004144495 0.002703747 -0.001135138 0.003234474 0.000068717 0.000640324 0.000573979 0.004684650 0.003326705 0.002014579 0.003776946 -0.003921098 0.069527558 0.017045182 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -608.344210044076 -608.344233353145 -0.000023309070 -608.344232638037 0.000000715108 -608.344233502941 -0.000000864904 -608.344233546523 -0.000000043583 -608.344233557070 -0.000000010547 -608.344233558276 -0.000000001206 -608.344233558345 -0.000000000069 -608.344233558351 -0.000000000006 -608.344233558352 -0.000000000001 -608.344233558 10 6.055941611121e+02 -2.805638881050e+03 9.002758204181e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 V -18.801122 -18.759588 -18.753752 -14.078697 -14.059075 -10.030761 -10.021620 -9.966598 -9.953041 -9.917734 -9.915813 -9.890389 -1.006705 -0.980423 -0.937453 -0.927291 -0.798708 -0.708294 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1.256348 1.278914 1.406197 1.448660 1.631789 1.666455 1.744213 22.337873 22.378700 22.490433 22.572816 22.591522 22.615790 22.628396 31.406634 31.505988 41.512431 41.521898 41.549710 29.115477 29.117288 29.117263 22.045342 22.046223 15.956750 15.958771 15.955033 15.959655 15.954982 15.955550 15.956860 2.463492 2.275776 2.421757 2.802903 1.993396 1.583967 1.501027 1.538931 1.642635 1.644953 1.600552 1.819502 1.596032 1.562849 1.186965 1.314129 1.226439 1.387760 1.627952 1.632867 1.361834 1.272054 1.468075 1.871805 1.390362 1.303815 1.364422 1.801107 1.942297 2.305577 2.060886 2.036480 2.232528 2.422757 2.100434 2.240343 2.178412 1.390594 2.195509 1.412549 1.399089 1.233796 1.592817 1.233456 1.363448 1.066444 1.621852 0.924603 1.110496 1.213002 1.174312 1.741704 1.377447 1.821534 1.325725 1.756904 1.771161 1.202627 1.485161 1.232250 1.667013 1.379063 1.640509 1.651378 1.426715 1.806810 1.293395 2.516773 1.415778 1.481567 2.534671 1.907401 2.482481 1.889034 1.823606 2.256044 2.806892 2.270362 2.533860 2.616563 3.078611 2.092733 2.578648 2.361864 2.045302 2.038497 2.084954 2.291757 2.719945 2.647763 2.867041 2.706801 2.756636 2.825390 2.782180 2.847851 2.892806 2.906258 2.778058 2.878705 2.825501 2.886645 2.631297 2.531520 2.551756 2.576936 2.613695 2.608238 2.669529 2.613285 3.046555 2.762496 2.714674 2.852820 2.853051 3.740596 3.883441 5.072960 5.068924 5.325183 57.417795 57.406732 57.406334 57.402376 57.386736 57.380945 57.378273 80.090890 80.050122 105.849265 105.846999 105.841286 6.055941611121D+02 PT1331S 2018-04-18T13:24:49.000+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 O O O N N C C C C C C C H H H H H H H H H H H H -0.230881 -0.195252 -0.158784 0.103171 -0.391213 -0.255905 0.032100 0.152591 -0.680424 -0.792057 0.260069 -0.813566 0.219146 0.224130 0.220905 0.256119 0.243150 0.232894 0.274111 0.251947 0.296787 0.265980 0.242703 0.242279 0.00000 -10.03076 -10.02162 -9.96660 -9.95304 -9.91773 -9.91581 -9.89039 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22.33787 22.37870 22.49043 22.57282 22.59152 22.61579 22.62840 31.40663 31.50599 41.51243 41.52190 41.54971 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 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|V -18.80112 -18.75959 -18.75375 -14.07870 -14.05908 -10.03076 -10.02162 -9.96660 -9.95304 -9.91773 -9.91581 -9.89039 -1.00671 -0.98042 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13242 0.85925 0.95529 0.89460 1.08173 1.10166 1.22855 0.27482 0.27048 0.43137 1.13253 0.85916 0.97437 0.86145 1.18863 1.14948 1.03599 0.33050 0.35433 0.37922 1.13256 0.85913 0.98235 0.84588 1.32336 1.04569 0.99828 0.42521 0.23567 0.34357 1.15996 0.82999 0.91057 0.78664 0.83835 1.13479 0.87383 -0.09042 0.21193 0.23422 1.15925 0.83106 0.83784 0.72211 0.91557 1.01491 1.14863 0.08351 0.21224 0.44196 1.17445 0.81420 0.75193 0.60500 0.68234 0.95650 0.93367 0.06532 0.14396 0.12588 1.17437 0.81412 0.76513 0.39441 0.87987 0.87107 0.81708 -0.02512 0.11078 0.21145 1.17460 0.81395 0.80454 0.23781 0.91269 0.79123 0.74980 0.07595 0.06806 0.15188 1.17423 0.81440 0.72799 0.67444 0.91914 0.92527 0.87411 0.20542 0.21470 0.13794 1.17415 0.81436 0.72141 0.71489 0.95352 0.87791 0.91377 0.27293 0.16065 0.18997 1.17460 0.81422 0.80049 0.21434 0.89159 0.83334 0.73817 0.08394 0.05290 0.14241 1.17418 0.81432 0.72505 0.72211 0.87316 0.93957 0.92887 0.16049 0.24284 0.20896 0.51559 0.25528 0.51052 0.25970 0.50712 0.27614 0.50861 0.24407 0.50802 0.25721 0.50464 0.26258 0.50086 0.19808 0.50450 0.26197 0.49408 0.19225 0.50446 0.22369 0.50441 0.25705 0.50437 0.25666 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 O O O N N C C C C C C C H H H H H H H H H H H H -0.230154 -0.265668 -0.191708 0.110134 -0.367078 -0.253250 -0.013158 0.219501 -0.667641 -0.793566 0.253997 -0.789542 0.229132 0.229778 0.216744 0.247325 0.234773 0.232772 0.301054 0.233534 0.313666 0.271853 0.238533 0.238969 0.00000 -8.02678549e-01 1.26207483e+00 5.12361856e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0402 3.2079 1.3023 4.0186 -55.3781 -75.8546 -73.3522 -17.6785 -3.8394 -5.5512 12.8168 -7.6596 -5.1572 -17.6785 -3.8394 -5.5512 -55.3098 14.8838 115.2002 -2.5752 -15.4041 21.0946 -3.4257 8.8484 44.9643 12.7149 -2777.0152 -759.4820 -357.7126 -101.8674 -178.8026 -26.8063 -93.6392 -185.1374 -79.9015 -680.3255 -565.2875 -193.4112 -40.2847 -84.0516 -11.0922 0 -608.3442336 4.546E-9 5.061E-5 9.5290005,-5.6947189,-3.8342815,-13.1435074,-2.8544927,-4.1272162 C01 [X(C7H12N2O3)] -0.8026785 1.2620748 0.5123619 @ -0.000079382 0.000163046 0.000065796 0.000043949 0.000066243 0.000029976 -0.000006538 0.000065410 0.000030483 0.000126728 -0.000000038 -0.000022396 -0.000079265 0.000017884 0.000012277 0.000048454 -0.000027415 0.000024194 -0.000091052 -0.000003283 0.000056161 0.000015142 -0.000248263 -0.000107909 -0.000012313 0.000001629 -0.000064737 0.000003405 0.000003739 -0.000055317 -0.000028673 -0.000060271 -0.000030443 0.000075224 -0.000014058 -0.000011942 -0.000003925 -0.000000279 0.000002650 -0.000002957 -0.000010415 -0.000013690 0.000001415 0.000005035 0.000021666 -0.000001045 -0.000002802 0.000011165 -0.000005858 -0.000000393 0.000008415 -0.000002950 -0.000008242 0.000000350 0.000004562 0.000026573 -0.000009469 0.000014903 0.000018154 0.000016553 0.000015157 -0.000006189 0.000011262 -0.000012635 0.000002848 0.000012232 -0.000014631 0.000009550 0.000006770 -0.000007716 0.000001536 0.000005951 160.0865 AuxInfo=1/0/N:9,10,12,6,7,11,8,4,5,3,2,1/CRV:5.3,6.3,7.3,8.2,10.1,11.1/rA:24OO1O1N2NCC3C3CCC3CHHHHHHHHHHHH/rB:;;;s4;s1;s4;s1s2s7;s6;s7;s3s5;s11;s6;s6;s9;s9;s9;s10;s10;s10;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000297499 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:9,10,12,6,7,11,8,4,5,3,2,1/CRV:5.3,6.3,7.3,8.2,10.1,11.1/rA:24OO1O1N2NCC3C3CCC3CHHHHHHHHHHHH/rB:;;;s4;s1;s4;s1s2s7;s6;s7;s3s5;s11;s6;s6;s9;s9;s9;s10;s10;s10;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16483.inp" -scrdir="/scratch/" chk=000297499-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 000297499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000248 0.000054 0.062873 0.020039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.830309e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 691.4246656718 144 336 144 46 46 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 24 24 24 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 0 160.0865 AuxInfo=1/0/N:9,10,12,6,7,11,8,4,5,3,2,1/CRV:5.3,6.3,7.3,8.2,10.1,11.1/rA:24OO1O1N2NCC3C3CCC3CHHHHHHHHHHHH/rB:;;;s4;s1;s4;s1s2s7;s6;s7;s3s5;s11;s6;s6;s9;s9;s9;s10;s10;s10;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334520 0.000000 4.798320 6.321733 0.000000 2.669591 3.575203 2.818943 0.000000 4.043685 4.723027 2.355284 1.374611 0.000000 1.496467 2.763727 6.134495 4.165526 5.539548 0.000000 2.413912 2.422632 4.136433 1.322945 2.303831 3.791877 0.000000 1.382657 1.262512 5.089263 2.414899 3.675566 2.445856 1.498837 0.000000 2.491190 3.327157 6.787464 4.896043 6.224069 1.531261 4.500387 3.208362 0.000000 3.787657 2.868385 5.097391 2.530303 2.842334 5.010507 1.516590 2.564885 5.617143 0.000000 4.906213 5.989984 1.250597 2.432213 1.422334 6.359131 3.618007 4.846985 7.025498 4.262725 0.000000 6.348624 7.167467 2.462106 3.748140 2.449634 7.824314 4.745083 6.119361 8.468367 4.990562 1.528845 0.000000 2.049247 3.755620 6.093557 4.547072 5.883334 1.101275 4.438424 3.264962 2.196814 5.773732 6.506674 8.013535 0.000000 2.126364 2.452592 6.866014 4.655769 6.008855 1.104431 4.031387 2.578852 2.190550 5.026331 6.963259 8.371307 1.811641 0.000000 3.443663 4.146021 7.765220 5.957673 7.298872 2.168750 5.550056 4.190622 1.105967 6.634094 8.069592 9.531806 2.532857 2.557607 0.000000 2.809582 2.860651 7.094766 4.931936 6.205182 2.183127 4.308962 3.038737 1.102820 5.188792 7.155181 8.512530 3.110536 2.512229 1.789200 0.000000 2.714373 3.995098 6.297520 4.769773 6.020966 2.181644 4.632972 3.591136 1.103431 5.855203 6.652052 8.098648 2.550436 3.105650 1.790348 1.796880 0.000000 4.457513 3.626797 5.155684 2.899026 2.883752 5.702669 2.184324 3.312360 6.086924 1.108550 4.217639 4.747137 6.493017 5.834779 7.137991 5.573232 6.189554 0.000000 3.934566 2.347107 6.096804 3.389984 3.907868 4.903709 2.145452 2.564656 5.440020 1.099995 5.330015 6.090378 5.785533 4.720615 6.373081 4.872174 5.854676 1.787752 0.000000 4.438206 3.630300 5.171020 2.905164 2.895161 5.692382 2.183847 3.307186 6.487374 1.108614 4.231709 4.759918 6.348603 5.634281 7.481667 6.143707 6.749755 1.794677 1.787897 0.000000 4.677278 4.882483 3.248675 2.102976 1.031222 6.157601 2.532916 4.025892 6.815601 2.463393 2.112356 2.533396 6.615992 6.502407 7.900973 6.653469 6.699408 2.322446 3.561550 2.332316 0.000000 7.041463 8.082183 2.582539 4.562120 3.374947 8.477922 5.673492 6.973665 9.108866 6.045142 2.146344 1.099196 8.556343 9.098102 10.144583 9.242161 8.649947 5.812214 7.144446 5.826592 3.605482 0.000000 6.682049 7.281065 3.184199 4.060846 2.747252 8.158647 4.900562 6.317748 8.647465 4.940915 2.189373 1.105807 8.465679 8.706324 9.736610 8.570381 8.256766 4.458885 6.015148 4.816155 2.572978 1.792101 0.000000 6.666764 7.287545 3.183290 4.059057 2.748153 8.150032 4.900912 6.316431 8.932325 4.946865 2.189204 1.105810 8.351858 8.574439 9.990018 8.952392 8.680592 4.812001 6.023404 4.476708 2.576660 1.791958 1.791022 0.000000 C7H12N2O3 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 0 160.0865 AuxInfo=1/0/N:9,10,12,6,7,11,8,4,5,3,2,1/CRV:5.3,6.3,7.3,8.2,10.1,11.1/rA:24OO1O1N2NCC3C3CCC3CHHHHHHHHHHHH/rB:;;;s4;s1;s4;s1s2s7;s6;s7;s3s5;s11;s6;s6;s9;s9;s9;s10;s10;s10;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6743377 0.4143461 0.3443196 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= 4656 NPrTT= 23724 LenC2= 4239 LenP2D= 14235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.91D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -608.004339630343 -607.317568103604 0.686771526740 -607.888945595869 -0.571377492266 -608.256860013529 -0.367914417659 -608.289303998926 -0.032443985397 -608.338938793921 -0.049634794996 -608.343757296226 -0.004818502304 -608.344159612300 -0.000402316074 -608.344264035742 -0.000104423442 -608.344282917429 -0.000018881688 -608.344285069100 -0.000002151671 -608.344230224608 0.000054844493 -608.344230240314 -0.000000015707 -608.344230299471 -0.000000059156 -608.344230323718 -0.000000024248 -608.344230338023 -0.000000014305 -608.344230338911 -0.000000000888 -608.344230338986 -0.000000000075 -608.344230339017 -0.000000000031 -608.344230339 19 6.055941523868e+02 -2.805638733295e+03 9.002756848969e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033436. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.01D-15 1.33D-09 XBig12= 3.16D+02 1.23D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.01D-15 1.33D-09 XBig12= 1.22D+02 2.70D+00. 72 vectors produced by pass 2 Test12= 6.01D-15 1.33D-09 XBig12= 2.78D-01 5.77D-02. 72 vectors produced by pass 3 Test12= 6.01D-15 1.33D-09 XBig12= 1.04D-04 9.86D-04. 43 vectors produced by pass 4 Test12= 6.01D-15 1.33D-09 XBig12= 7.74D-09 1.23D-05. 5 vectors produced by pass 5 Test12= 6.01D-15 1.33D-09 XBig12= 4.35D-13 6.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 336 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.738 10.345 111.832 -2.183 2.971 64.487 261.495 60.050 237.044 -3.763 11.152 98.038 (Enter /mnt/data/applications/G09/g09/l716.exe) PT729.100S 2018-04-18T13:27:59.000+02:00 -18.80112 -18.75960 -18.75375 -14.07870 -14.05909 -10.03077 -10.02162 -9.96660 -9.95304 -9.91773 -9.91582 -9.89038 -1.00671 -0.98042 -0.93745 -0.92729 -0.79871 -0.70829 -0.69404 -0.67085 -0.61849 -0.57043 -0.55547 -0.51643 -0.48199 -0.43768 -0.43173 -0.42841 -0.41459 -0.40178 -0.39745 -0.38945 -0.37847 -0.36371 -0.36085 -0.35757 -0.35353 -0.34009 -0.32031 -0.31030 -0.28880 -0.25325 -0.25003 -0.22795 -0.22685 -0.21543 -0.10247 -0.03299 0.01658 0.02724 0.05395 0.09144 0.09784 0.10115 0.10151 0.10880 0.12379 0.13672 0.14513 0.16005 0.16286 0.16567 0.16634 0.17254 0.18257 0.19404 0.19937 0.21282 0.22087 0.23281 0.24209 0.24334 0.25057 0.26417 0.27448 0.28042 0.28145 0.30555 0.30742 0.32504 0.33387 0.35130 0.35659 0.36719 0.38298 0.39511 0.42828 0.43969 0.46165 0.47226 0.48178 0.49768 0.52544 0.53714 0.54463 0.58230 0.60034 0.62206 0.63401 0.69427 0.71978 0.76356 0.76767 0.81373 0.81901 0.82685 0.82890 0.85653 0.87797 0.89881 0.91130 0.92161 0.98198 0.99260 1.02521 1.03157 1.04927 1.07262 1.08361 1.08754 1.10915 1.11711 1.14238 1.15640 1.23210 1.25634 1.27891 1.40614 1.44866 1.63175 1.66645 1.74423 22.33787 22.37870 22.49044 22.57281 22.59152 22.61579 22.62839 31.40663 31.50598 41.51243 41.52190 41.54970 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 O O O N N C C C C C C C H H H H H H H H H H H H -0.230157 -0.265623 -0.191713 0.110131 -0.367026 -0.253124 -0.013144 0.219368 -0.667640 -0.793604 0.254013 -0.789546 0.229103 0.229741 0.216731 0.247323 0.234757 0.232783 0.301073 0.233540 0.313660 0.271856 0.238529 0.238969 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C C C C C -0.230157 -0.265623 -0.191713 0.110131 -0.053365 0.205720 -0.013144 0.219368 0.031171 -0.026209 0.254013 -0.040192 0.00000 -7.45783955e-01 1.36621780e+00 2.77594890e-01 1.61737948e+02 1.03447294e+01 1.11831916e+02 -2.18280164e+00 2.97127108e+00 6.44866951e+01 -75.5008 -13.3537 -6.4012 -0.0011 -0.0011 -0.0007 4.2507 31.6525 51.8994 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -75.4929 31.4629 51.8948 73.0375 85.2795 92.5423 117.4761 177.2392 182.8048 224.0072 273.8558 276.2573 303.2137 360.0825 373.4670 449.2041 479.5452 501.1306 572.4597 603.0801 651.7390 666.6461 713.8174 765.5414 818.6876 838.2658 925.3666 946.5060 987.1959 1012.9904 1031.0102 1034.6398 1093.8766 1108.2569 1126.3003 1155.6027 1192.5326 1278.5775 1299.7034 1358.9841 1375.0687 1383.5032 1388.3370 1435.6573 1454.0454 1455.8601 1461.6034 1466.8540 1484.8736 1489.0782 1499.1693 1557.5689 1585.9318 1670.0406 2963.3670 2988.8896 2993.3207 3029.4692 3035.8609 3074.4942 3088.8113 3095.4956 3116.7634 3121.4013 3137.2153 3385.4272 1.0435 3.8872 3.6317 5.5617 3.4474 3.7075 4.7814 1.0983 2.0411 1.5490 3.8954 4.3081 2.8194 4.3722 3.9642 3.2121 2.5183 5.1340 3.0449 5.1767 1.4950 3.7926 6.3615 2.3279 1.6263 3.3441 2.2729 2.4516 2.4375 2.6333 1.6822 1.5350 2.1857 4.5168 5.2838 1.7026 3.0915 1.1182 2.9709 1.3745 1.2340 1.2556 1.2339 1.1589 1.0699 1.0992 1.0441 1.0471 1.0522 1.0471 1.4323 9.3691 8.7689 7.5556 1.0397 1.0382 1.0360 1.0601 1.0977 1.0983 1.0975 1.1024 1.0948 1.1060 1.0980 1.0749 0.0035 0.0023 0.0058 0.0175 0.0148 0.0187 0.0389 0.0203 0.0402 0.0458 0.1721 0.1937 0.1527 0.3340 0.3258 0.3819 0.3412 0.7596 0.5879 1.1093 0.3741 0.9931 1.9098 0.8038 0.6422 1.3845 1.1467 1.2941 1.3996 1.5921 1.0535 0.9682 1.5409 3.2686 3.9492 1.3397 2.5903 1.0770 2.9568 1.4956 1.3748 1.4160 1.4013 1.4074 1.3328 1.3726 1.3141 1.3275 1.3668 1.3680 1.8967 13.3919 12.9946 12.4158 5.3793 5.4647 5.4691 5.7324 5.9608 6.1165 6.1691 6.2240 6.2660 6.3492 6.3670 7.2584 0.0220 6.1714 10.8129 2.5114 1.4662 3.7404 0.0461 0.4875 0.9782 1.6468 0.4805 1.0085 8.7596 14.4668 2.5709 1.8506 24.7949 10.3731 2.2427 8.1152 58.0815 7.3953 20.0813 16.3444 4.2589 2.2440 6.1247 19.1495 25.4773 65.1147 7.8693 0.3345 75.3278 318.3154 135.9256 47.9731 469.3553 6.1201 83.1484 19.3115 50.2444 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