Gaussian 09 GINC-KIMIK2033 CBGUSER 000166793 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 205.0636609999999 0 1 AuxInfo=1/0/N:7,8,13,14,10,11,12,9,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,14.4/rA:24P4OO1O1O1NCCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;s4s5;s1;s1;s2;s9;s9;s6;s10s12;s11s12;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21541.inp" -scrdir="/scratch/" chk=000166793.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000166793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 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 R24 1 1 1 1 2 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 2 3 7 8 9 6 6 12 15 16 17 18 19 20 10 11 13 21 14 22 13 14 23 24 1.6166 1.501 1.7854 1.781 1.3612 1.2548 1.2549 1.4198 1.0936 1.0935 1.0936 1.0942 1.0916 1.0941 1.3948 1.3948 1.3949 1.0833 1.3949 1.0866 1.3949 1.3948 1.0871 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 7 1 4 4 5 1 1 1 15 15 16 1 1 1 18 18 19 2 2 10 9 9 13 9 9 14 6 6 13 10 10 12 11 11 12 1 1 1 1 1 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 7 8 7 8 8 9 5 12 12 15 16 17 16 17 17 18 19 20 19 20 20 10 11 11 13 21 21 14 22 22 13 14 14 12 23 23 12 24 24 115.3233 102.3969 105.0501 112.616 114.9536 105.2137 126.1831 122.0155 118.9951 118.9894 110.4202 110.3995 110.8455 108.4193 108.3726 108.3059 109.804 112.9264 110.5308 107.5601 107.797 108.0457 120.0056 119.9956 119.9987 119.9964 122.7643 117.2314 120.0047 120.2888 119.7065 119.9847 120.0234 119.9919 120.008 117.9997 121.9919 120.0003 117.9737 122.026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3 7 8 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 1 1 4 4 5 5 2 2 11 11 2 2 10 10 9 9 21 21 9 9 22 22 6 6 14 14 6 6 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 2 2 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 9 9 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 10 11 13 14 13 14 13 21 13 21 14 22 14 22 12 23 12 23 12 24 12 24 10 23 10 23 11 24 11 24 -57.3417 -179.9982 70.2874 64.0505 -176.0706 -56.0586 -60.4203 59.4585 179.4706 173.6411 -66.4801 53.532 170.6616 -69.3064 51.862 -61.4852 58.5468 179.7152 62.9933 -176.9747 -55.8063 -0.0031 179.9524 0.006 -179.919 179.9836 0.0586 179.9412 0.9933 -0.0144 -178.9623 -179.9364 0.0333 0.0191 179.9889 0.0001 -179.768 179.0051 -0.763 -0.0096 179.9715 -179.9795 0.0016 -179.9156 -0.157 0.0094 179.768 179.9203 -0.06 -0.0047 -179.985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 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= 5886 NPrTT= 29726 LenC2= 5277 LenP2D= 17530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.77D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00420 0.01425 0.01450 0.01942 0.02086 0.02155 0.02156 0.02157 0.02161 0.02164 0.02221 0.02344 0.02457 0.04992 0.06339 0.06397 0.06570 0.06614 0.08829 0.09781 0.10616 0.13464 0.14278 0.15880 0.15981 0.15998 0.16000 0.16007 0.16017 0.16041 0.16051 0.16906 0.18021 0.21790 0.22381 0.23054 0.23527 0.25001 0.25099 0.25361 0.26325 0.27368 0.27768 0.33800 0.34342 0.34364 0.34391 0.34545 0.34624 0.35029 0.35174 0.35229 0.35261 0.35689 0.42064 0.42383 0.44070 0.46468 0.46578 0.47074 0.47874 0.55008 0.66084 0.80048 0.81510 RFO step: Lambda=-8.12148555D-08. 1 2 3 0.00289092 0.00000316 0.00000000 0.00000206 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.39706 3.02521 3.50824 3.52596 2.64796 2.44421 2.44561 2.78884 2.07989 2.08207 2.07972 2.08295 2.08151 2.08047 2.68746 2.68310 2.65817 2.06784 2.65209 2.06643 2.67019 2.67375 2.06588 2.06536 2.02603 1.67775 1.76339 2.03138 1.99955 1.92436 2.18655 2.16059 2.06222 2.06038 1.88622 1.90969 1.91842 1.90986 1.91200 1.92716 1.90670 1.89323 1.92081 1.90296 1.92534 1.91438 2.15901 2.01350 2.11029 2.07792 2.09706 2.10809 2.09239 2.07359 2.11721 2.08228 2.07806 2.12284 2.08726 2.11395 2.08193 2.07557 2.12304 2.08456 -0.64909 -2.80257 1.52464 1.22911 -2.97578 -0.85678 -0.92036 1.15793 -3.00625 3.04724 -1.15765 0.96135 3.02394 -1.18688 0.90758 -1.06766 1.00471 3.09916 1.26411 -2.94670 -0.85225 0.37920 -2.79189 -0.00638 3.13979 3.13635 -0.00066 3.12517 -0.00002 0.01465 -3.11055 -3.12072 0.01805 -0.00774 3.13104 -0.00936 -3.14086 3.11573 -0.01577 -0.00437 -3.14129 3.14011 0.00319 -3.13960 -0.00791 -0.00271 3.12898 -3.13662 0.00041 0.00967 -3.13649 0.00013 0.00000 -0.00001 -0.00001 -0.00012 0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -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 0.00000 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 0.00000 0.00000 0.00093 -0.00021 -0.00009 -0.00023 -0.00027 0.00012 0.00013 0.00002 0.00002 0.00003 -0.00004 0.00003 0.00000 0.00000 0.00002 0.00011 0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00010 -0.00007 -0.00012 0.00010 0.00018 0.00000 -0.00005 -0.00001 0.00006 -0.00008 -0.00006 0.00017 -0.00020 0.00009 0.00007 -0.00005 0.00011 0.00011 -0.00007 -0.00009 -0.00002 0.00012 -0.00002 -0.00010 0.00011 -0.00002 -0.00009 0.00002 -0.00005 0.00003 -0.00002 -0.00004 0.00006 -0.00009 0.00009 0.00000 -0.00001 0.00013 -0.00012 -0.00057 -0.00036 -0.00051 0.00254 0.00221 0.00237 0.00268 0.00235 0.00251 0.00246 0.00213 0.00229 -0.00040 -0.00044 -0.00033 -0.00042 -0.00046 -0.00034 -0.00031 -0.00036 -0.00024 -0.00314 -0.00271 -0.00022 -0.00021 -0.00021 -0.00020 0.00054 0.00090 0.00009 0.00044 -0.00055 -0.00051 -0.00013 -0.00009 0.00003 0.00001 -0.00032 -0.00035 0.00005 -0.00002 0.00001 -0.00006 -0.00010 -0.00008 -0.00011 -0.00009 0.00006 0.00013 0.00007 0.00014 0.00001 0.00009 0.00001 0.00009 -0.00010 -0.00004 -0.00006 -0.00012 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00007 -0.00002 -0.00007 0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00010 -0.00010 -0.00001 0.00006 -0.00002 -0.00005 0.00000 -0.00001 -0.00008 0.00002 0.00006 -0.00001 0.00000 0.00001 -0.00013 0.00005 0.00002 0.00007 0.00006 -0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00003 0.00002 -0.00004 0.00003 -0.00080 -0.00083 -0.00071 0.00056 0.00058 0.00052 0.00056 0.00059 0.00053 0.00050 0.00052 0.00046 -0.00049 -0.00043 -0.00042 -0.00047 -0.00041 -0.00040 -0.00044 -0.00038 -0.00037 -0.00007 -0.00016 0.00004 0.00005 0.00005 0.00006 -0.00002 0.00012 0.00008 0.00021 0.00000 0.00005 -0.00008 -0.00003 -0.00003 0.00001 -0.00017 -0.00012 0.00004 0.00006 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00094 -0.00012 -0.00008 -0.00014 -0.00037 0.00008 0.00007 -0.00009 0.00000 0.00003 -0.00005 0.00002 -0.00002 -0.00001 0.00009 0.00009 -0.00005 0.00003 -0.00006 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00011 -0.00010 -0.00008 0.00020 0.00008 -0.00001 0.00001 -0.00002 0.00001 -0.00008 -0.00007 0.00010 -0.00018 0.00016 0.00007 -0.00005 0.00012 -0.00002 -0.00002 -0.00007 0.00005 0.00018 -0.00003 -0.00014 0.00012 -0.00004 -0.00009 0.00005 -0.00006 0.00002 -0.00002 -0.00001 0.00003 -0.00007 0.00010 -0.00003 0.00001 0.00008 -0.00009 -0.00138 -0.00119 -0.00122 0.00310 0.00280 0.00289 0.00324 0.00294 0.00304 0.00296 0.00265 0.00275 -0.00089 -0.00087 -0.00075 -0.00089 -0.00087 -0.00075 -0.00075 -0.00073 -0.00061 -0.00321 -0.00286 -0.00017 -0.00015 -0.00017 -0.00015 0.00053 0.00101 0.00016 0.00065 -0.00055 -0.00046 -0.00021 -0.00012 0.00000 0.00002 -0.00049 -0.00047 0.00009 0.00004 0.00001 -0.00005 -0.00009 -0.00011 -0.00011 -0.00013 0.00005 0.00010 0.00007 0.00012 3.39800 3.02509 3.50817 3.52582 2.64759 2.44429 2.44568 2.78875 2.07990 2.08210 2.07967 2.08297 2.08149 2.08047 2.68755 2.68318 2.65812 2.06788 2.65203 2.06644 2.67020 2.67375 2.06588 2.06537 2.02600 1.67764 1.76329 2.03129 1.99974 1.92444 2.18654 2.16060 2.06219 2.06039 1.88614 1.90962 1.91851 1.90968 1.91216 1.92722 1.90665 1.89335 1.92079 1.90294 1.92527 1.91443 2.15919 2.01347 2.11015 2.07804 2.09701 2.10801 2.09244 2.07352 2.11722 2.08226 2.07805 2.12287 2.08719 2.11405 2.08190 2.07558 2.12312 2.08447 -0.65046 -2.80376 1.52341 1.23221 -2.97299 -0.85389 -0.91712 1.16088 -3.00321 3.05020 -1.15500 0.96411 3.02305 -1.18775 0.90683 -1.06855 1.00384 3.09842 1.26337 -2.94743 -0.85286 0.37599 -2.79475 -0.00655 3.13964 3.13619 -0.00080 3.12570 0.00099 0.01481 -3.10990 -3.12127 0.01759 -0.00794 3.13092 -0.00936 -3.14084 3.11523 -0.01625 -0.00427 -3.14125 3.14012 0.00314 -3.13969 -0.00802 -0.00282 3.12885 -3.13657 0.00051 0.00973 -3.13637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000019 0.008763 0.002891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.481091e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 2 3 7 8 9 6 6 12 15 16 17 18 19 20 10 11 13 21 14 22 13 14 23 24 1.7976 1.6009 1.8565 1.8659 1.4012 1.2934 1.2942 1.4758 1.1006 1.1018 1.1005 1.1022 1.1015 1.1009 1.4221 1.4198 1.4066 1.0943 1.4034 1.0935 1.413 1.4149 1.0932 1.0929 -DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 7 1 4 4 5 1 1 1 15 15 16 1 1 1 18 18 19 2 2 10 9 9 13 9 9 14 6 6 13 10 10 12 11 11 12 1 1 1 1 1 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 7 8 7 8 8 9 5 12 12 15 16 17 16 17 17 18 19 20 19 20 20 10 11 11 13 21 21 14 22 22 13 14 14 12 23 23 12 24 24 116.0831 96.1281 101.0348 116.3893 114.5655 110.2576 125.28 123.7925 118.1563 118.0512 108.0724 109.4172 109.9171 109.427 109.5496 110.4179 109.2458 108.4742 110.0544 109.0316 110.3141 109.6859 123.702 115.3653 120.9109 119.0559 120.1524 120.7849 119.885 118.8079 121.3069 119.3056 119.0643 121.6296 119.5913 121.1206 119.2857 118.9215 121.6413 119.4366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3 7 8 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 1 1 4 4 5 5 2 2 11 11 2 2 10 10 9 9 21 21 9 9 22 22 6 6 14 14 6 6 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 2 2 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 9 9 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 10 11 13 14 13 14 13 21 13 21 14 22 14 22 12 23 12 23 12 24 12 24 10 23 10 23 11 24 11 -37.19 -160.5754 87.3552 70.4228 -170.4999 -49.0899 -52.7327 66.3447 -172.2453 174.5941 -66.3285 55.0814 173.259 -68.0031 52.0004 -61.1723 57.5656 177.5691 72.4284 -168.8337 -48.8302 21.7266 -159.9636 -0.3656 179.897 179.6998 -0.0377 179.0592 -0.0012 0.8393 -178.2211 -178.8044 1.0344 -0.4432 179.3955 -0.5364 -179.9581 178.5179 -0.9038 -0.2502 -179.9827 179.9151 0.1826 -179.8856 -0.4532 -0.1552 179.2772 -179.715 0.0235 0.5539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 205.0636609999999 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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 0.74218 1.22740 0.95263 1.02757 1.02882 0.26021 1.83056 1.83206 1.83530 0.16525 0.16490 0.16375 0.57667 0.59086 0.62970 0.33852 0.22737 0.19513 1.13207 0.85963 0.91347 0.93539 1.01802 1.23468 1.27808 0.22921 0.43565 0.50532 1.13253 0.85921 0.94868 1.02015 1.18173 1.12407 1.08828 0.47008 0.42048 0.38605 1.13267 0.85889 0.98489 0.91993 1.33706 0.94051 1.04474 0.42355 0.19809 0.36428 1.13267 0.85890 0.98472 0.92031 1.17627 1.10138 1.04465 0.33494 0.28877 0.36464 1.15952 0.83051 0.89789 0.58225 1.02625 0.96420 0.98203 0.16826 0.05398 0.30644 1.17405 0.81433 0.71625 0.79164 0.91764 0.93827 0.95746 0.17287 0.19455 0.23168 1.17403 0.81434 0.71342 0.80192 0.95504 0.94652 0.91678 0.24698 0.21267 0.16022 1.17441 0.81401 0.78262 0.23118 0.77327 0.97537 0.80799 -0.07927 -0.10706 0.17212 1.17427 0.81408 0.75130 0.52276 0.94477 0.92686 0.79271 0.07351 0.08466 0.25421 1.17431 0.81409 0.74986 0.54478 0.91728 0.94571 0.78612 0.02605 0.15902 0.23631 1.17425 0.81399 0.76853 0.30313 0.80657 0.95829 0.86930 -0.06560 -0.24276 0.21980 1.17436 0.81398 0.75490 0.56907 0.92542 0.96529 0.73605 0.10810 0.14521 0.20534 1.17436 0.81405 0.75740 0.54347 0.94644 0.94165 0.73952 0.11783 0.09923 0.20962 0.50161 0.20859 0.50172 0.22965 0.50430 0.24788 0.50197 0.21584 0.50531 0.20781 0.50327 0.24129 0.51584 0.18811 0.51317 0.21962 0.50981 0.19800 0.50987 0.19682 6.5485 -2.3194 3.7093 7.8754 -100.7543 -87.3207 -91.6703 -1.9921 12.1538 5.4913 -7.5059 5.9277 1.5781 -1.9921 12.1538 5.4913 104.0318 -19.6086 1.1683 -33.3879 -34.5516 33.8774 -44.1394 -7.2900 4.9070 17.9795 -4700.2104 -568.5656 -276.0631 -45.8434 97.5749 -0.9224 0.3106 3.8644 -1.7076 -913.1525 -798.5287 -154.6329 59.6520 15.5054 -30.8329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.0636609999999 AuxInfo=1/0/N:7,8,13,14,10,11,12,9,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,14.4/rA:24P4OO1O1O1NCCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;s4s5;s1;s1;s2;s9;s9;s6;s10s12;s11s12;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.797647 0.000000 1.600872 2.885293 0.000000 7.441418 6.401070 7.173246 0.000000 7.794873 6.361283 7.980002 2.282496 0.000000 6.934309 5.668974 6.935065 1.293421 1.294162 0.000000 1.856483 2.718563 2.941297 8.933036 9.056639 8.314499 0.000000 1.865857 2.827890 2.920241 7.915398 8.156774 7.378648 3.053960 0.000000 2.846885 1.401242 3.423002 5.012801 5.011309 4.270931 4.070279 3.640730 0.000000 3.278954 2.489464 3.170336 4.185552 4.813003 3.782766 4.791052 4.119790 1.422142 0.000000 4.077479 2.384112 4.831049 4.804187 4.176129 3.773735 5.046006 4.599476 1.419834 2.472440 0.000000 5.490602 4.193546 5.603528 2.377468 2.376788 1.475790 6.844030 6.008095 2.795143 2.436846 2.427367 0.000000 4.673911 3.748057 4.470309 2.779276 3.652873 2.493174 6.179893 5.333197 2.438078 1.406644 2.834751 1.413006 0.000000 5.266576 3.682319 5.768405 3.652755 2.773334 2.491705 6.379358 5.716245 2.443611 2.849684 1.403426 1.414886 2.468885 0.000000 2.434268 2.957608 3.130342 8.877531 9.033973 8.284315 1.100632 3.986699 4.181138 4.826069 5.143914 6.842794 6.170378 6.420374 0.000000 2.453660 3.710622 3.248168 9.804372 10.043797 9.253122 1.101782 3.303527 5.033706 5.623075 6.072269 7.788731 7.028726 7.392501 1.797773 0.000000 2.459622 2.777665 3.837771 9.175023 9.028854 8.422440 1.100538 3.215710 4.173913 5.159781 4.882073 6.951238 6.492794 6.274997 1.798116 1.808631 0.000000 2.460123 3.803241 3.181360 8.789112 9.170852 8.341397 3.357111 1.102249 4.662555 4.993742 5.687177 6.995401 6.213149 6.786567 4.342149 3.235670 3.648076 0.000000 2.448920 3.061385 3.142700 7.161213 7.499632 6.692825 3.982634 1.101489 3.443643 3.695704 4.356417 5.413041 4.733808 5.271782 4.803184 4.318437 4.168488 1.794451 0.000000 2.470286 2.937828 3.828837 8.309851 8.252446 7.624145 3.171984 1.100940 3.847685 4.636645 4.521904 6.248545 5.801264 5.715118 4.166195 3.502220 2.945326 1.808204 1.800655 0.000000 2.912296 2.758053 2.324350 4.852877 5.787632 4.670368 4.505169 3.908888 2.187061 1.094256 3.461163 3.435427 2.179828 3.943641 4.529055 5.189498 5.086536 4.601707 3.552716 4.640329 0.000000 4.315410 2.565671 5.349124 5.785375 4.854881 4.669837 4.948873 4.729537 2.169792 3.451529 1.093507 3.431391 3.927834 2.181799 5.091008 5.992005 4.554090 5.821081 4.661914 4.404732 4.347934 0.000000 5.332723 4.661618 4.826153 2.434347 3.975686 2.690873 6.908747 5.988012 3.440395 2.182507 3.927548 2.168631 1.093218 3.448558 6.867468 7.677547 7.336546 6.759896 5.318994 6.582597 2.531768 5.020804 0.000000 6.225468 4.567472 6.826849 3.974917 2.428298 2.690280 7.218896 6.575415 3.446335 3.942223 2.184825 2.171729 3.449098 1.092943 7.258632 8.254092 6.994584 7.663047 6.139017 6.444844 5.036214 2.544999 4.333780 0.000000 1.7125007 0.2513802 0.2351624 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= 162 162 162 162 162 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 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= 5886 NPrTT= 29726 LenC2= 5227 LenP2D= 17211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.60D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1006.14744560693 -1006.21751894514 -0.070073338206 -1003.74556611026 2.471952834873 -1006.44931161680 -2.703745506534 -1006.63958460887 -0.190272992073 -1006.67461195632 -0.035027347453 -1006.70050958534 -0.025897629017 -1006.72323255236 -0.022722967019 -1006.72597667982 -0.002744127462 -1006.72623933047 -0.000262650649 -1006.72626274278 -0.000023412307 -1006.72629684091 -0.000034098133 -1006.72632958704 -0.000032746131 -1006.72634392723 -0.000014340194 -1006.72621978925 0.000124137984 -1006.72621902844 0.000000760813 -1006.72621996531 -0.000000936870 -1006.72621998360 -0.000000018293 -1006.72622014114 -0.000000157544 -1006.72622014963 -0.000000008482 -1006.72622015030 -0.000000000671 -1006.72622015031 -0.000000000011 -1006.72622015035 -0.000000000042 -1006.72622015 23 1.004263513959e+03 -4.375159527354e+03 1.360589163944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.57638073e+00 -9.12521631e-01 1.45935249e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 15 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.058705824 -0.001296201 0.039547669 -0.033807846 -0.067429311 0.005692832 -0.007023621 0.068627494 -0.080295671 -0.009008988 0.051800636 -0.000889336 -0.028607445 -0.044251536 0.001430312 -0.000604318 0.000019013 -0.000244670 0.015433365 -0.023565261 0.002776691 -0.002235269 0.011890639 0.032428770 -0.007916684 0.004433987 -0.001062346 -0.012235249 0.015957931 0.000957271 -0.001028080 -0.012396168 0.000329665 0.019934427 -0.003139991 -0.000133878 0.006863784 0.013851170 -0.000069707 0.001513419 -0.017080900 0.000417975 0.000064885 -0.002197215 -0.004619694 0.002619877 0.004962482 -0.000785388 0.001174989 -0.005007457 0.003970609 0.004533104 0.003297955 -0.000736233 -0.004367867 0.003073024 0.000210361 -0.000184742 -0.003558108 0.005149276 0.005674166 0.003090974 -0.003737159 0.003577262 -0.003648416 -0.000241340 -0.006456479 0.002027766 -0.000147816 -0.006618515 0.000537493 0.000051808 0.080295671 0.020896646 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1006.76876639348 -1006.76882390402 -0.000057510536 -1006.76881966847 0.000004235551 -1006.76882463063 -0.000004962161 -1006.76882439813 0.000000232497 -1006.76882470549 -0.000000307356 -1006.76882474879 -0.000000043307 -1006.76882474890 -0.000000000109 -1006.76882474898 -0.000000000082 -1006.76882474899 -0.000000000001 -1006.76882475 10 1.002715429677e+03 -4.304596930195e+03 1.326661836129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -76.490692 -18.819488 -18.791774 -18.791680 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1.761970 1.984346 1.935146 1.755114 2.197892 2.366136 2.098574 1.796367 2.561849 2.486699 1.454750 2.687616 2.154323 2.273286 1.724754 1.839868 1.176430 2.532453 1.901657 2.030148 1.368720 1.243266 1.191137 1.588052 1.466451 1.452325 1.469244 1.367648 1.928485 2.249714 1.404239 1.670001 1.409540 2.032973 1.584995 1.670837 1.629876 1.599714 1.733967 1.972183 1.334344 1.275661 1.451339 1.741994 1.350586 1.854198 1.614916 1.631013 1.724817 2.551449 1.644015 1.936885 2.309839 1.962501 2.436846 2.299004 1.877907 1.927147 2.394617 2.373372 2.053038 2.625730 2.388711 3.168243 2.695265 2.724437 2.071944 2.205286 2.563485 2.643899 2.312720 2.420750 2.593117 2.470085 2.695813 2.711070 2.753432 2.246839 2.760057 2.493929 2.825330 2.780943 3.073926 2.851600 2.798416 2.635881 2.834151 2.965051 2.668736 2.681984 2.705890 2.791194 2.721244 3.021046 2.642107 2.760354 2.935459 4.057522 3.115830 4.446161 4.868469 5.351309 5.361592 11.470029 11.494357 11.504173 25.483552 57.409968 57.408443 57.397925 57.395092 57.404911 57.393484 57.397776 57.382941 80.066718 105.852373 105.851541 105.842029 105.838701 431.467447 1.002715429677D+03 PT2011.900S 2017-09-10T00:47:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 P O O O O N C C C C C C C C H H H H H H H H H H 1.211108 -0.541537 -0.631263 -0.204598 -0.207238 0.028675 -0.908732 -0.941900 0.455383 -0.339122 -0.353515 0.394491 -0.397715 -0.343570 0.289802 0.268637 0.247819 0.282190 0.286877 0.255442 0.296054 0.267204 0.292195 0.293311 0.00000 -14.20340 -10.00201 -9.97067 -9.94031 -9.94020 -9.93911 -9.93902 -9.93441 -9.93012 -6.46356 -4.68177 -4.67890 -4.67753 -1.10037 -0.98351 -0.94471 -0.89390 -0.81458 -0.74265 -0.72041 -0.70971 -0.68295 -0.63916 -0.58871 -0.56480 -0.53168 -0.49193 -0.47321 -0.46095 -0.45895 -0.43239 -0.42947 -0.42227 -0.42074 -0.41460 -0.40905 -0.40522 -0.38736 -0.38254 -0.37006 -0.36031 -0.33849 -0.32274 -0.31253 -0.26322 -0.25495 -0.25375 -0.24901 -0.24111 -0.23208 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.49069 -18.81949 -18.79177 -18.79168 -18.75332 -14.20340 -10.00201 -9.97067 -9.94031 -9.94020 -9.93911 -9.93902 -9.93441 -9.93012 -6.46356 -4.68177 -4.67890 -4.67753 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5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74227 1.22727 0.95455 1.02657 1.02844 0.38241 1.82775 1.82996 1.83270 0.16638 0.16514 0.16436 0.52994 0.56428 0.60312 0.35343 0.17835 0.27390 1.13236 0.85939 0.93405 0.95054 0.98245 1.16101 1.27528 0.26529 0.46052 0.51509 1.13272 0.85910 0.96157 1.02815 1.15758 1.01133 1.14200 0.48679 0.38901 0.45896 1.13276 0.85883 0.99056 0.93031 1.32195 0.93382 1.03078 0.42886 0.23146 0.35627 1.13276 0.85884 0.99024 0.93042 1.19821 1.04693 1.04167 0.36304 0.29374 0.36317 1.15966 0.83047 0.89457 0.64676 1.00426 0.94491 0.95911 0.17383 0.08274 0.28265 1.17415 0.81438 0.71677 0.80925 0.90040 0.91073 0.94953 0.18540 0.18618 0.23327 1.17416 0.81437 0.71556 0.81238 0.94980 0.94864 0.85663 0.24228 0.21652 0.15548 1.17452 0.81402 0.78006 0.31362 0.75732 0.93945 0.81149 -0.05818 -0.04583 0.14937 1.17433 0.81411 0.74902 0.56056 0.93352 0.90470 0.79477 0.05281 0.11289 0.22339 1.17435 0.81411 0.75087 0.55237 0.91165 0.91557 0.79870 0.04323 0.15758 0.22978 1.17437 0.81405 0.76625 0.35825 0.77550 0.93707 0.87008 -0.07327 -0.17323 0.17175 1.17440 0.81404 0.75620 0.56641 0.92119 0.92620 0.76166 0.08166 0.13649 0.20213 1.17439 0.81408 0.75707 0.55066 0.93984 0.90853 0.76299 0.11110 0.11206 0.20208 0.49891 0.20738 0.49992 0.23747 0.49991 0.23650 0.49966 0.22615 0.49948 0.21335 0.50026 0.24181 0.50283 0.18135 0.51030 0.22865 0.50607 0.20661 0.50656 0.20523 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 P O O O O N C C C C C C C C H H H H H H H H H H 1.149187 -0.535988 -0.627232 -0.215607 -0.219024 0.021049 -0.880055 -0.885813 0.364166 -0.320099 -0.348215 0.379185 -0.340375 -0.332796 0.293705 0.262611 0.263584 0.274193 0.287170 0.257934 0.315822 0.261056 0.287323 0.288218 0.00000 3.23784773e+00 -1.04941101e+00 1.20136790e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.2298 -2.6673 3.0536 9.1743 -96.1505 -92.2504 -86.8667 -5.1180 7.9901 3.4747 -4.3946 -0.4945 4.8891 -5.1180 7.9901 3.4747 152.1105 -40.3755 -8.8170 -43.9632 -42.1590 29.4267 -24.7296 -7.5905 7.0516 12.9385 -4905.0265 -604.2079 -356.2348 -125.1955 -44.8351 -103.9170 32.3312 -104.4366 47.4015 -987.7091 -816.2613 -157.7892 91.6903 -17.0763 -30.1673 0 -1006.7688247 7.225E-9 4.172E-5 -3.2673095,-0.3676489,3.6349585,-3.8051405,5.9404801,2.5833812 C01 [X(C8H10N1O4P1)] 3.2378477 -1.049411 1.2013679 @ 0.000116243 0.000105752 0.000049692 -0.000207557 -0.000043855 -0.000044255 -0.000011877 -0.000018398 -0.000023144 -0.000001118 0.000020832 -0.000009331 -0.000009807 -0.000022228 0.000001819 0.000046819 -0.000016690 0.000000413 -0.000011792 -0.000025352 0.000015793 -0.000026509 0.000000584 0.000012206 0.000161615 -0.000069211 0.000038228 -0.000072161 0.000027728 -0.000005281 -0.000026095 0.000009686 -0.000007269 -0.000029018 -0.000017472 0.000002979 0.000034673 0.000022323 -0.000011319 0.000007613 0.000001920 -0.000001848 0.000018313 0.000029751 -0.000005289 -0.000002101 0.000009949 0.000007763 -0.000002807 0.000010244 -0.000008466 0.000004836 -0.000012918 0.000001645 0.000010587 0.000002130 0.000002207 -0.000000679 -0.000005248 -0.000008192 0.000010947 -0.000001176 0.000004774 0.000002564 -0.000004106 -0.000007530 -0.000006802 -0.000003093 0.000004901 -0.000005885 -0.000001154 -0.000010496 205.0636609999999 AuxInfo=1/0/N:7,8,13,14,10,11,12,9,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,14.4/rA:24P4OO1O1O1NCCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;s4s5;s1;s1;s2;s9;s9;s6;s10s12;s11s12;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000166793 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H10NO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.0636609999999 0 1 AuxInfo=1/0/N:7,8,13,14,10,11,12,9,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,14.4/rA:24P4OO1O1O1NCCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;s4s5;s1;s1;s2;s9;s9;s6;s10s12;s11s12;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22308.inp" -scrdir="/scratch/" chk=000166793-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 000166793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 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| 0.000317 0.000062 0.084280 0.033257 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.258014e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 968.4508523749 168 388 168 56 56 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 0 205.0636609999999 AuxInfo=1/0/N:7,8,13,14,10,11,12,9,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,14.4/rA:24P4OO1O1O1NCCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;s4s5;s1;s1;s2;s9;s9;s6;s10s12;s11s12;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.797646 0.000000 1.600872 2.885293 0.000000 7.441418 6.401070 7.173246 0.000000 7.794873 6.361283 7.980002 2.282496 0.000000 6.934309 5.668974 6.935065 1.293421 1.294162 0.000000 1.856484 2.718563 2.941298 8.933037 9.056640 8.314500 0.000000 1.865857 2.827889 2.920240 7.915398 8.156774 7.378648 3.053960 0.000000 2.846885 1.401243 3.423002 5.012801 5.011309 4.270931 4.070280 3.640730 0.000000 3.278953 2.489464 3.170335 4.185553 4.813004 3.782767 4.791053 4.119789 1.422141 0.000000 4.077479 2.384112 4.831049 4.804187 4.176129 3.773735 5.046006 4.599476 1.419833 2.472440 0.000000 5.490602 4.193546 5.603528 2.377469 2.376788 1.475791 6.844030 6.008094 2.795143 2.436847 2.427366 0.000000 4.673910 3.748057 4.470308 2.779276 3.652873 2.493174 6.179894 5.333197 2.438077 1.406645 2.834751 1.413006 0.000000 5.266576 3.682319 5.768405 3.652755 2.773335 2.491705 6.379358 5.716245 2.443611 2.849684 1.403426 1.414886 2.468885 0.000000 2.434268 2.957607 3.130343 8.877531 9.033973 8.284315 1.100632 3.986698 4.181138 4.826069 5.143914 6.842793 6.170378 6.420374 0.000000 2.453660 3.710622 3.248168 9.804372 10.043797 9.253122 1.101782 3.303527 5.033706 5.623074 6.072268 7.788730 7.028725 7.392501 1.797773 0.000000 2.459622 2.777664 3.837771 9.175022 9.028854 8.422439 1.100537 3.215709 4.173913 5.159780 4.882072 6.951237 6.492793 6.274996 1.798116 1.808631 0.000000 2.460123 3.803241 3.181361 8.789113 9.170853 8.341398 3.357112 1.102250 4.662555 4.993742 5.687177 6.995401 6.213149 6.786567 4.342149 3.235670 3.648076 0.000000 2.448920 3.061385 3.142700 7.161214 7.499632 6.692825 3.982634 1.101488 3.443643 3.695704 4.356417 5.413042 4.733808 5.271783 4.803183 4.318437 4.168487 1.794451 0.000000 2.470285 2.937828 3.828837 8.309850 8.252446 7.624145 3.171984 1.100939 3.847685 4.636644 4.521903 6.248544 5.801263 5.715117 4.166194 3.502220 2.945326 1.808204 1.800654 0.000000 2.912296 2.758053 2.324350 4.852877 5.787633 4.670369 4.505170 3.908888 2.187061 1.094257 3.461164 3.435427 2.179828 3.943642 4.529055 5.189498 5.086536 4.601708 3.552717 4.640329 0.000000 4.315411 2.565672 5.349124 5.785375 4.854881 4.669837 4.948874 4.729536 2.169793 3.451530 1.093508 3.431391 3.927834 2.181799 5.091008 5.992005 4.554090 5.821081 4.661914 4.404731 4.347935 0.000000 5.332722 4.661618 4.826152 2.434347 3.975686 2.690873 6.908747 5.988012 3.440394 2.182507 3.927548 2.168631 1.093218 3.448558 6.867468 7.677546 7.336545 6.759896 5.318994 6.582597 2.531768 5.020804 0.000000 6.225468 4.567472 6.826849 3.974916 2.428298 2.690280 7.218897 6.575415 3.446335 3.942223 2.184825 2.171728 3.449097 1.092942 7.258632 8.254092 6.994584 7.663047 6.139018 6.444844 5.036214 2.544999 4.333779 0.000000 C8H10NO4P 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 0 205.0636609999999 AuxInfo=1/0/N:7,8,13,14,10,11,12,9,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,14.4/rA:24P4OO1O1O1NCCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;s4s5;s1;s1;s2;s9;s9;s6;s10s12;s11s12;s7;s7;s7;s8;s8;s8;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7125008 0.2513802 0.2351624 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= 5886 NPrTT= 29726 LenC2= 5227 LenP2D= 17211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.60D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1006.17342369864 -1006.21344572239 -0.040022023747 -999.056213347838 7.157232374554 -1006.24121743617 -7.185004088334 -1006.25232660561 -0.011109169442 -1006.71246516196 -0.460138556343 -1006.75977815853 -0.047312996578 -1006.76598381295 -0.006205654419 -1006.76602367524 -0.000039862284 -1006.76807515665 -0.002051481413 -1006.76806331949 0.000011837159 -1006.76851132523 -0.000448005743 -1006.76879510878 -0.000283783545 -1006.76883143710 -0.000036328320 -1006.76879428290 0.000037154199 -1006.76879347398 0.000000808914 -1006.76879449883 -0.000001024846 -1006.76879456835 -0.000000069524 -1006.76879478460 -0.000000216249 -1006.76879481169 -0.000000027083 -1006.76879481347 -0.000000001781 -1006.76879481359 -0.000000000128 -1006.76879481362 -0.000000000030 -1006.76879481364 -0.000000000015 -1006.76879481 24 1.002715570782e+03 -4.304597127076e+03 1.326661909105e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190892. 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= 14196 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= 8.36D-15 1.33D-09 XBig12= 5.99D+02 1.96D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.36D-15 1.33D-09 XBig12= 5.59D+02 5.35D+00. 72 vectors produced by pass 2 Test12= 8.36D-15 1.33D-09 XBig12= 1.27D+00 1.33D-01. 72 vectors produced by pass 3 Test12= 8.36D-15 1.33D-09 XBig12= 1.06D-03 4.36D-03. 57 vectors produced by pass 4 Test12= 8.36D-15 1.33D-09 XBig12= 1.71D-07 5.34D-05. 13 vectors produced by pass 5 Test12= 8.36D-15 1.33D-09 XBig12= 2.05D-11 5.67D-07. 2 vectors produced by pass 6 Test12= 8.36D-15 1.33D-09 XBig12= 4.72D-15 8.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 360 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.347 -5.080 130.541 -4.776 -2.911 78.387 392.163 -10.268 354.060 -17.332 -17.723 121.100 (Enter /mnt/data/applications/G09/g09/l716.exe) PT988.300S 2017-09-10T00:51:55.000+02:00 -76.49069 -18.81948 -18.79177 -18.79168 -18.75331 -14.20340 -10.00200 -9.97067 -9.94031 -9.94020 -9.93911 -9.93902 -9.93440 -9.93012 -6.46356 -4.68176 -4.67890 -4.67752 -1.10038 -0.98351 -0.94471 -0.89390 -0.81457 -0.74265 -0.72041 -0.70971 -0.68295 -0.63916 -0.58871 -0.56480 -0.53168 -0.49193 -0.47321 -0.46095 -0.45895 -0.43238 -0.42947 -0.42227 -0.42074 -0.41460 -0.40905 -0.40522 -0.38736 -0.38254 -0.37006 -0.36031 -0.33849 -0.32274 -0.31253 -0.26322 -0.25495 -0.25375 -0.24900 -0.24110 -0.23209 -0.23037 -0.13032 -0.06640 -0.05106 -0.03781 -0.01098 0.02566 0.04020 0.05789 0.06416 0.08163 0.09947 0.10902 0.11983 0.12436 0.13175 0.13750 0.14524 0.15020 0.15654 0.16458 0.16792 0.18924 0.19619 0.20406 0.21852 0.22836 0.23507 0.24299 0.25006 0.25893 0.27661 0.29902 0.30455 0.31519 0.31942 0.32715 0.33428 0.34189 0.36088 0.37236 0.38059 0.38604 0.40161 0.40887 0.42729 0.43319 0.45704 0.46278 0.47649 0.50510 0.52120 0.53326 0.54083 0.57250 0.59085 0.59839 0.61331 0.63087 0.64296 0.67603 0.67933 0.69527 0.69939 0.72602 0.74696 0.76687 0.78846 0.81366 0.82339 0.84609 0.87559 0.89112 0.89333 0.91488 0.94101 0.97393 0.99743 1.01245 1.02800 1.04011 1.05525 1.06969 1.07531 1.09972 1.12820 1.18390 1.25417 1.31050 1.36418 1.42665 1.50694 1.54387 1.71593 1.74886 4.66716 4.69494 4.74151 6.26379 22.23028 22.50155 22.51835 22.54471 22.54810 22.59285 22.67910 22.74379 31.35114 41.45010 41.46139 41.52888 41.56196 166.63642 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 P O O O O N C C C C C C C C H H H H H H H H H H 1.149364 -0.536051 -0.627308 -0.215614 -0.219027 0.021097 -0.880032 -0.885925 0.364135 -0.319943 -0.348238 0.379001 -0.340326 -0.332704 0.293703 0.262613 0.263581 0.274205 0.287171 0.257948 0.315767 0.261059 0.287329 0.288194 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 P O O O O N C C C C C C C C 1.149364 -0.536051 -0.627308 -0.215614 -0.219027 0.021097 -0.060135 -0.066601 0.364135 -0.004176 -0.087178 0.379001 -0.052998 -0.044510 0.00000 3.26073194e+00 -1.40480613e+00 6.49700405e-01 2.15346963e+02 -5.07994324e+00 1.30541371e+02 -4.77638406e+00 -2.91130663e+00 7.83867172e+01 -10.0007 -8.3971 -0.0018 -0.0004 0.0015 0.8915 23.8702 28.8574 72.2597 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 23.6233 28.6802 72.2541 91.5270 101.5986 105.0896 148.2595 178.3452 194.9309 209.7345 240.0596 284.2140 291.8866 314.7559 339.4775 416.5952 431.6679 491.0147 503.2018 549.6621 620.0137 625.9743 663.1619 667.2699 719.3358 734.5864 775.0485 834.3894 838.2899 870.7931 903.5340 912.4231 930.8153 979.0156 983.2548 996.4276 998.1314 1059.8550 1094.7321 1108.3164 1170.4854 1217.7908 1224.9777 1294.0638 1329.1923 1344.5160 1354.8123 1394.6647 1425.4973 1430.7146 1434.8839 1436.8898 1448.1853 1473.7865 1586.5915 1603.3349 3013.6969 3020.3601 3131.8994 3139.5276 3140.9443 3147.4099 3156.8043 3167.9059 3183.3377 3189.0096 4.1839 5.4309 6.9380 5.8496 1.4035 2.3368 1.0638 3.5864 7.5644 4.0974 3.3876 5.5757 6.1033 5.9265 7.0187 3.0538 8.0996 3.7065 6.5077 6.8615 6.0706 6.3523 8.5504 4.9063 3.8802 4.9048 9.8607 5.1596 1.3614 1.5600 1.2470 1.4545 1.8827 1.4204 1.3299 1.3542 2.8538 3.4417 3.1692 1.2742 1.4292 3.5799 6.2264 1.2882 1.1714 1.1667 7.6232 9.7013 1.0623 3.7733 1.0527 1.0470 1.0442 2.3810 7.8894 6.4592 1.0317 1.0318 1.1014 1.1022 1.1021 1.1021 1.0923 1.0890 1.0950 1.0972 0.0014 0.0026 0.0213 0.0289 0.0085 0.0152 0.0138 0.0672 0.1693 0.1062 0.1150 0.2654 0.3064 0.3459 0.4766 0.3123 0.8892 0.5265 0.9709 1.2214 1.3749 1.4665 2.2155 1.2871 1.1829 1.5594 3.4899 2.1164 0.5636 0.6970 0.5998 0.7135 0.9611 0.8021 0.7575 0.7922 1.6751 2.2778 2.2377 0.9222 1.1536 3.1280 5.5048 1.2710 1.2193 1.2426 8.2441 11.1178 1.2719 4.5507 1.2770 1.2736 1.2902 3.0471 11.7011 9.7831 5.5208 5.5460 6.3649 6.4012 6.4059 6.4326 6.4134 6.4392 6.5380 6.5741 3.0026 1.4564 0.0298 3.7822 0.7749 1.8199 0.4332 4.5469 2.7891 2.0025 0.6207 3.5162 9.9979 39.6326 22.9243 0.0397 35.8712 18.8246 5.1915 7.8465 3.8179 20.1601 127.5070 19.7996 32.7048 6.3231 8.8116 181.5330 21.7334 73.4011 19.8308 64.3965 4.9537 226.1434 0.9202 0.4621 0.6681 106.2838 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