Gaussian 09 GINC-KIMIK2078 CBGUSER 000258368 EM64L-G09RevD.01 22-Feb-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 223.1003609999999 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.4/rA:25P4OOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;s1;s2s5;s2s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3459.inp" -scrdir="/scratch/" chk=000258368.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258368 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 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 3 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 3 4 5 6 7 8 25 7 9 8 10 11 12 13 17 14 18 15 19 16 20 15 21 16 22 23 24 1.6812 1.4878 1.823 1.823 1.3917 1.3917 0.9921 1.3884 1.4 1.3884 1.4 1.4104 1.4104 1.3947 1.0952 1.3947 1.0952 1.3906 1.0878 1.3906 1.0878 1.4062 1.0882 1.4062 1.0882 1.0917 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 3 3 3 4 4 5 7 1 1 1 7 1 1 8 2 2 5 2 2 6 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 6 5 6 6 8 25 7 9 9 8 10 10 5 11 11 6 12 12 13 17 17 14 18 18 15 19 19 16 20 20 15 21 21 16 22 22 13 23 23 14 24 24 109.2257 102.9009 102.8949 119.0601 119.0722 101.4536 122.4184 114.1522 120.7346 119.81 119.4364 120.7273 119.8189 119.4347 126.4691 111.6732 121.8569 126.479 111.6662 121.8541 119.6707 120.8812 119.4474 119.6745 120.8774 119.4473 117.9687 119.9133 122.1179 117.9722 119.9092 122.1185 120.234 120.1405 119.6255 120.2329 120.1395 119.6276 120.8228 119.6284 119.5483 120.8213 119.6288 119.5494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 4 5 6 3 3 4 4 6 6 3 3 4 4 5 5 8 8 7 7 1 1 9 9 1 1 7 7 1 1 10 10 1 1 8 8 2 2 5 5 2 2 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 8 8 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 25 25 25 7 9 7 9 7 9 8 10 8 10 8 10 5 11 6 12 2 11 2 11 13 17 13 17 2 12 2 12 14 18 14 18 15 19 15 19 16 20 16 20 15 21 15 21 16 22 16 22 13 23 13 23 14 24 14 24 11 23 11 23 12 24 12 24 -0.0066 127.4106 -127.4347 94.9522 -83.4543 -144.134 37.4596 -11.3081 170.2854 -94.9587 83.4394 144.1249 -37.4769 11.3063 -170.2955 8.5256 -171.1654 -8.5274 171.1657 3.0658 -177.2723 -178.5219 1.14 177.6534 -2.6661 -0.7738 178.9067 -3.0632 177.2726 178.5326 -1.1316 -177.6491 2.6755 0.7698 -178.9056 179.1394 -0.8052 -0.568 179.4874 -179.1485 0.7943 0.561 -179.4963 -0.1312 179.9269 -179.8163 0.2418 0.1298 -179.9352 179.8098 -0.2552 -0.361 179.8994 179.5823 -0.1573 0.3624 -179.9008 -179.579 0.1578 0.7087 -179.5515 -179.3491 0.3907 -0.706 179.557 179.3587 -0.3783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35873 LenC2= 6445 LenP2D= 21509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.27D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01031 0.01532 0.01634 0.01831 0.01854 0.02035 0.02046 0.02065 0.02066 0.02085 0.02089 0.02095 0.02096 0.02108 0.02115 0.02127 0.02128 0.02142 0.02153 0.02339 0.06737 0.08204 0.10628 0.13873 0.14089 0.15753 0.15999 0.15999 0.15999 0.16000 0.16001 0.16011 0.16056 0.21999 0.22001 0.22374 0.22597 0.23061 0.24356 0.24370 0.24463 0.24487 0.24903 0.25502 0.31641 0.34214 0.34217 0.34615 0.34638 0.35024 0.35070 0.35075 0.35111 0.39769 0.41396 0.41479 0.41723 0.44479 0.44523 0.44711 0.45773 0.45986 0.46157 0.46712 0.46755 0.47067 0.48900 0.49790 0.65710 RFO step: Lambda=-2.31214023D-06. 1 2 3 0.00178474 0.00000317 0.00000000 0.00000276 0.00000079 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.32104 3.03549 3.46621 3.46621 2.66541 2.66538 1.87537 2.67819 2.67851 2.67816 2.67851 2.67231 2.67232 2.65815 2.07087 2.65817 2.07086 2.65769 2.06672 2.65767 2.06673 2.68050 2.06773 2.68049 2.06773 2.06940 2.06941 1.91946 1.80169 1.80168 2.06714 2.06747 1.77108 2.15500 1.93117 2.11741 2.08658 2.07906 2.11739 2.08668 2.07898 2.18307 1.99540 2.10471 2.18311 1.99530 2.10477 2.10561 2.07087 2.10667 2.10565 2.07085 2.10664 2.08615 2.07010 2.12688 2.08617 2.07006 2.12690 2.08648 2.09783 2.09887 2.08650 2.09782 2.09886 2.10395 2.08342 2.09577 2.10390 2.08343 2.09581 0.00011 2.22190 -2.22207 1.64530 -1.47885 -2.51268 0.64635 -0.21721 2.94182 -1.64533 1.47870 2.51246 -0.64669 0.21719 -2.94196 0.18738 -2.95305 -0.18740 2.95297 0.04889 -3.09394 -3.11007 0.03029 3.10408 -0.04699 -0.02046 3.11166 -0.04885 3.09404 3.11023 -0.03007 -3.10414 0.04685 0.02028 -3.11192 3.12402 -0.00689 -0.01647 3.13581 -3.12409 0.00682 0.01634 -3.13594 -0.00301 -3.14110 -3.13493 0.01017 0.00305 3.14118 3.13506 -0.01000 -0.00750 -3.13821 3.12305 -0.00767 0.00749 3.13820 -3.12306 0.00766 0.01720 -3.13535 -3.12790 0.00273 -0.01715 3.13540 3.12792 -0.00272 0.00019 -0.00101 -0.00001 -0.00001 0.00002 0.00001 0.00010 -0.00005 0.00002 -0.00005 0.00002 0.00008 0.00008 0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00003 0.00002 0.00003 0.00002 0.00001 0.00001 -0.00020 0.00011 0.00011 0.00002 0.00002 -0.00002 0.00003 -0.00035 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00001 0.00006 -0.00004 -0.00001 0.00006 -0.00004 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00010 0.00010 -0.00006 -0.00006 -0.00004 -0.00004 -0.00010 -0.00010 0.00006 0.00006 0.00004 0.00004 0.00004 0.00005 -0.00004 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00050 -0.00077 -0.00060 -0.00060 -0.00022 -0.00022 0.00026 -0.00020 -0.00025 -0.00020 -0.00026 0.00023 0.00023 -0.00004 -0.00006 -0.00004 -0.00006 -0.00007 -0.00006 -0.00007 -0.00006 0.00013 0.00002 0.00013 0.00002 0.00002 0.00002 -0.00219 0.00090 0.00089 0.00023 0.00022 0.00025 -0.00018 -0.00252 -0.00034 0.00012 0.00021 -0.00034 0.00011 0.00021 -0.00002 -0.00029 0.00031 -0.00002 -0.00028 0.00031 -0.00038 0.00073 -0.00035 -0.00038 0.00072 -0.00034 -0.00052 0.00056 -0.00004 -0.00052 0.00056 -0.00004 0.00025 -0.00017 -0.00008 0.00025 -0.00017 -0.00008 0.00014 -0.00002 -0.00012 0.00014 -0.00002 -0.00012 0.00003 -0.00036 0.00045 -0.00012 0.00112 -0.00211 -0.00086 -0.00140 -0.00016 0.00013 -0.00113 0.00213 0.00087 0.00142 0.00016 0.00214 0.00126 -0.00212 -0.00127 -0.00017 0.00075 -0.00141 -0.00048 -0.00046 -0.00019 0.00076 0.00103 0.00013 -0.00077 0.00139 0.00049 0.00048 0.00025 -0.00076 -0.00099 0.00088 0.00067 0.00005 -0.00017 -0.00087 -0.00066 -0.00006 0.00015 -0.00058 -0.00049 -0.00086 -0.00076 0.00057 0.00046 0.00082 0.00071 0.00014 0.00043 0.00036 0.00065 -0.00013 -0.00042 -0.00035 -0.00064 0.00013 -0.00016 0.00003 -0.00026 -0.00012 0.00016 -0.00001 0.00027 0.00062 -0.00071 0.00022 0.00022 0.00021 0.00021 0.00017 -0.00004 0.00019 -0.00004 0.00019 -0.00003 -0.00003 0.00006 -0.00004 0.00006 -0.00004 0.00010 -0.00005 0.00010 -0.00005 -0.00013 0.00002 -0.00013 0.00002 0.00001 0.00001 -0.00068 0.00044 0.00045 0.00000 0.00000 -0.00007 0.00021 -0.00159 0.00014 -0.00004 -0.00008 0.00014 -0.00004 -0.00008 -0.00024 0.00037 -0.00012 -0.00025 0.00037 -0.00012 0.00017 -0.00014 -0.00003 0.00017 -0.00014 -0.00003 0.00019 -0.00026 0.00006 0.00019 -0.00026 0.00006 -0.00014 0.00023 -0.00009 -0.00014 0.00024 -0.00009 -0.00002 0.00023 -0.00021 -0.00002 0.00023 -0.00021 0.00009 -0.00001 0.00020 0.00079 -0.00090 0.00026 -0.00142 0.00020 -0.00149 -0.00078 0.00088 -0.00026 0.00140 -0.00020 0.00146 0.00083 0.00192 -0.00082 -0.00188 -0.00050 -0.00165 0.00119 0.00003 0.00101 0.00105 -0.00065 -0.00060 0.00049 0.00160 -0.00116 -0.00005 -0.00097 -0.00103 0.00066 0.00059 -0.00072 -0.00079 0.00032 0.00025 0.00070 0.00076 -0.00031 -0.00024 0.00091 0.00049 0.00086 0.00044 -0.00089 -0.00048 -0.00082 -0.00041 -0.00006 -0.00038 0.00001 -0.00031 0.00007 0.00036 0.00000 0.00030 -0.00055 -0.00023 -0.00013 0.00019 0.00053 0.00023 0.00012 -0.00018 0.00112 -0.00147 -0.00038 -0.00038 0.00000 -0.00001 0.00043 -0.00024 -0.00006 -0.00025 -0.00006 0.00020 0.00020 0.00002 -0.00010 0.00002 -0.00010 0.00003 -0.00012 0.00003 -0.00012 0.00000 0.00004 0.00000 0.00004 0.00003 0.00003 -0.00287 0.00135 0.00134 0.00024 0.00022 0.00018 0.00004 -0.00411 -0.00020 0.00008 0.00013 -0.00020 0.00007 0.00013 -0.00027 0.00008 0.00019 -0.00027 0.00009 0.00019 -0.00021 0.00059 -0.00038 -0.00021 0.00059 -0.00038 -0.00032 0.00030 0.00003 -0.00032 0.00030 0.00002 0.00011 0.00007 -0.00018 0.00011 0.00007 -0.00018 0.00012 0.00021 -0.00033 0.00012 0.00021 -0.00033 0.00012 -0.00037 0.00065 0.00066 0.00022 -0.00184 -0.00229 -0.00120 -0.00165 -0.00065 -0.00025 0.00187 0.00227 0.00122 0.00161 0.00297 0.00319 -0.00294 -0.00315 -0.00067 -0.00090 -0.00022 -0.00046 0.00055 0.00086 0.00011 0.00042 0.00062 0.00084 0.00023 0.00044 -0.00048 -0.00079 -0.00010 -0.00040 0.00015 -0.00012 0.00036 0.00009 -0.00017 0.00010 -0.00037 -0.00009 0.00032 0.00000 0.00000 -0.00032 -0.00032 -0.00002 -0.00001 0.00029 0.00008 0.00005 0.00037 0.00034 -0.00006 -0.00005 -0.00035 -0.00034 -0.00042 -0.00039 -0.00010 -0.00007 0.00041 0.00039 0.00011 0.00009 3.32216 3.03402 3.46583 3.46583 2.66541 2.66538 1.87580 2.67795 2.67844 2.67791 2.67845 2.67251 2.67252 2.65817 2.07077 2.65819 2.07076 2.65772 2.06660 2.65770 2.06661 2.68050 2.06776 2.68048 2.06777 2.06943 2.06944 1.91660 1.80304 1.80302 2.06738 2.06769 1.77126 2.15504 1.92706 2.11721 2.08666 2.07919 2.11720 2.08675 2.07911 2.18280 1.99548 2.10490 2.18284 1.99539 2.10495 2.10540 2.07146 2.10629 2.10545 2.07144 2.10627 2.08583 2.07040 2.12690 2.08585 2.07037 2.12692 2.08659 2.09790 2.09869 2.08660 2.09789 2.09869 2.10407 2.08362 2.09544 2.10402 2.08364 2.09548 0.00023 2.22152 -2.22142 1.64596 -1.47864 -2.51452 0.64406 -0.21841 2.94017 -1.64597 1.47845 2.51434 -0.64442 0.21841 -2.94035 0.19034 -2.94986 -0.19034 2.94982 0.04822 -3.09484 -3.11029 0.02983 3.10463 -0.04613 -0.02034 3.11208 -0.04823 3.09487 3.11046 -0.02963 -3.10462 0.04606 0.02018 -3.11232 3.12417 -0.00701 -0.01610 3.13590 -3.12426 0.00692 0.01598 -3.13603 -0.00269 -3.14110 -3.13493 0.00985 0.00273 3.14116 3.13505 -0.00971 -0.00742 -3.13816 3.12342 -0.00732 0.00742 3.13815 -3.12341 0.00732 0.01678 -3.13574 -3.12800 0.00266 -0.01674 3.13579 3.12802 -0.00263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001011 0.000100 0.008497 0.001785 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.545040e-06 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 R25 R26 R27 1 1 1 1 2 2 3 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 3 4 5 6 7 8 25 7 9 8 10 11 12 13 17 14 18 15 19 16 20 15 21 16 22 23 24 1.7574 1.6063 1.8342 1.8342 1.4105 1.4105 0.9924 1.4172 1.4174 1.4172 1.4174 1.4141 1.4141 1.4066 1.0959 1.4066 1.0959 1.4064 1.0937 1.4064 1.0937 1.4185 1.0942 1.4185 1.0942 1.0951 1.0951 -DE/DX = 0.0002|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 3 3 3 4 4 5 7 1 1 1 7 1 1 8 2 2 5 2 2 6 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 6 5 6 6 8 25 7 9 9 8 10 10 5 11 11 6 12 12 13 17 17 14 18 18 15 19 19 16 20 20 15 21 21 16 22 22 13 23 23 14 24 24 109.9772 103.2292 103.2287 118.4384 118.4574 101.4756 123.4725 110.6478 121.3186 119.5523 119.1216 121.3177 119.5581 119.1167 125.0808 114.3282 120.591 125.0831 114.3225 120.5944 120.6423 118.6519 120.7035 120.645 118.6509 120.7018 119.5278 118.6082 121.8611 119.5289 118.6059 121.8622 119.5464 120.1969 120.2564 119.5474 120.1963 120.256 120.5475 119.3709 120.0786 120.5445 119.3717 120.0809 -DE/DX = -0.0002|-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 = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 4 5 6 3 3 4 4 6 6 3 3 4 4 5 5 8 8 7 7 1 1 9 9 1 1 7 7 1 1 10 10 1 1 8 8 2 2 5 5 2 2 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 8 8 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 25 25 25 7 9 7 9 7 9 8 10 8 10 8 10 5 11 6 12 2 11 2 11 13 17 13 17 2 12 2 12 14 18 14 18 15 19 15 19 16 20 16 20 15 21 15 21 16 22 16 22 13 23 13 23 14 24 14 24 11 23 11 23 12 24 12 0.0062 127.3053 -127.3154 94.2688 -84.732 -143.9661 37.033 -12.4453 168.5539 -94.2702 84.7235 143.9535 -37.0527 12.4443 -168.562 10.7359 -169.1972 -10.7372 169.1928 2.8011 -177.2697 -178.1939 1.7353 177.8509 -2.6923 -1.172 178.2848 -2.799 177.2752 178.2029 -1.7229 -177.854 2.6843 1.162 -178.2997 178.9929 -0.3947 -0.9435 179.6689 -178.997 0.3907 0.9365 -179.6759 -0.1726 -179.9717 -179.6183 0.5826 0.175 179.9763 179.6256 -0.5731 -0.4296 -179.8062 178.9374 -0.4392 0.4289 179.8058 -178.9381 0.4388 0.9855 -179.6423 -179.2155 0.1567 -0.9825 179.6451 179.2164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.1003609999999 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.4/rA:25P4OOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;s1;s2s5;s2s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.179773 0.000000 1.681188 3.915437 0.000000 1.487812 4.509379 2.585978 0.000000 1.822990 2.482259 2.741936 2.858621 0.000000 1.822961 2.482339 2.741798 2.858770 2.822463 0.000000 2.799646 1.391720 3.592111 4.028336 1.388408 2.968693 0.000000 2.799531 1.391677 3.591948 4.028352 2.968510 1.388420 2.439325 0.000000 2.796600 3.728139 3.476277 3.341741 1.400037 4.152881 2.407985 4.359944 0.000000 2.796689 3.728144 3.476099 3.342224 4.152945 1.400027 4.360114 2.407966 5.416050 0.000000 4.126934 2.318630 4.793372 5.253960 2.446242 4.355170 1.410425 3.634529 2.821072 5.733382 0.000000 4.126849 2.318516 4.793201 5.254064 4.354997 2.446239 3.634487 1.410448 5.733226 2.820994 4.599764 0.000000 4.096510 4.157360 4.683034 4.714519 2.416317 5.218786 2.772842 5.116707 1.394733 6.557790 2.432076 6.386317 0.000000 4.096568 4.157330 4.682821 4.714980 5.218796 2.416340 5.116825 2.772873 6.557759 1.394715 6.386432 2.432036 7.581016 0.000000 4.618095 3.605037 5.223784 5.512149 2.795845 5.295234 2.400554 4.820765 2.428547 6.686030 1.390576 5.906741 1.406207 7.502929 0.000000 4.618097 3.604949 5.223599 5.512465 5.295150 2.795878 4.820790 2.400598 6.685936 2.428516 5.906776 1.390553 7.502863 1.406206 7.164743 0.000000 2.939893 4.645902 3.505771 3.029148 2.175680 4.584366 3.407593 5.067900 1.095210 5.696121 3.916134 6.470839 2.155621 6.955785 3.417477 7.281025 0.000000 2.940013 4.645933 3.505613 3.029736 4.584485 2.175645 5.068105 3.407571 5.696150 1.095226 6.471027 3.916071 6.955842 2.155617 7.281143 3.417465 5.769234 0.000000 4.967171 2.491688 5.590943 6.166195 3.422911 4.863290 2.168589 3.875236 3.908579 6.178869 1.087781 4.542326 3.430036 6.619718 2.173799 5.917800 5.003714 7.030809 0.000000 4.967039 2.491471 5.590795 6.166201 4.863015 3.422896 3.875050 2.168572 6.178628 3.908507 4.542181 1.087789 6.619501 3.430014 5.917648 2.173791 7.030547 5.003658 4.228215 0.000000 4.953505 5.244462 5.454372 5.369741 3.404964 6.220773 3.860985 6.191253 2.157217 7.527586 3.411390 7.470513 1.088182 8.601471 2.162039 8.571904 2.479600 7.845460 4.324821 7.701061 0.000000 4.953561 5.244429 5.454072 5.370280 6.220800 3.404964 6.191380 3.861013 7.527567 2.157187 7.470640 3.411366 8.601485 1.088179 8.571984 2.162057 7.845416 2.479571 7.701288 4.324825 9.603105 0.000000 5.709586 4.468901 6.263027 6.578973 3.887501 6.337826 3.396149 5.760866 3.413048 7.728333 2.150950 6.742258 2.164127 8.484089 1.091720 8.049377 4.310554 8.354315 2.508780 6.620163 2.482528 9.560825 0.000000 5.709585 4.468772 6.262848 6.579301 6.337712 3.887529 5.760840 3.396183 7.728213 3.413023 6.742236 2.150929 8.483987 2.164133 8.049331 1.091715 8.354177 4.310553 6.620251 2.508774 9.560707 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145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74218 1.22739 0.95298 1.02713 1.02540 0.20739 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AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.4/rA:25P4OOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;s1;s2s5;s2s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.208648 0.000000 1.757421 3.978499 0.000000 1.606313 4.644344 2.756389 0.000000 1.834241 2.509135 2.815733 2.958189 0.000000 1.834239 2.509132 2.815723 2.958477 2.840349 0.000000 2.841740 1.410477 3.679717 4.165913 1.417238 3.010949 0.000000 2.841711 1.410461 3.679694 4.166062 3.010918 1.417220 2.484618 0.000000 2.817458 3.772987 3.560472 3.407852 1.417405 4.182837 2.443937 4.418159 0.000000 2.817538 3.772929 3.560454 3.408495 4.182887 1.417404 4.418191 2.443859 5.452604 0.000000 4.159091 2.373310 4.867962 5.366177 2.459303 4.407377 1.414127 3.701512 2.827019 5.802675 0.000000 4.159098 2.373222 4.868008 5.366443 4.407329 2.459331 3.701454 1.414129 5.802621 2.826965 4.709464 0.000000 4.135890 4.230463 4.776185 4.790342 2.453569 5.274247 2.824302 5.200409 1.406632 6.619949 2.453121 6.493025 0.000000 4.135975 4.230385 4.776221 4.790976 5.274281 2.453611 5.200414 2.824247 6.619941 1.406642 6.493062 2.453066 7.674322 0.000000 4.662071 3.677151 5.313692 5.614023 2.828574 5.358243 2.436810 4.904505 2.441000 6.761290 1.406390 6.026257 1.418462 7.613651 0.000000 4.662156 3.677082 5.313790 5.614522 5.358260 2.828658 4.904492 2.436817 6.761281 2.441013 6.026285 1.406378 7.613649 1.418453 7.291281 0.000000 2.917830 4.667397 3.556739 3.021763 2.167831 4.571533 3.430495 5.093002 1.095859 5.683270 3.922713 6.499790 2.180288 6.965900 3.441178 7.309387 0.000000 2.917943 4.667369 3.556629 3.022622 4.571649 2.167815 5.093090 3.430424 5.683335 1.095853 6.499896 3.922654 6.965972 2.180274 7.309455 3.441169 5.703519 0.000000 5.003817 2.539759 5.665520 6.288078 3.438514 4.920516 2.162615 3.938720 3.920357 6.256987 1.093661 4.662154 3.455307 6.738647 2.190399 6.049593 5.015880 7.073496 0.000000 5.003770 2.539593 5.665549 6.288228 4.920379 3.438515 3.938553 2.162594 6.256857 3.920305 4.662044 1.093664 6.738524 3.455273 6.049471 2.190403 7.073327 5.015824 4.361233 0.000000 4.990532 5.324079 5.544281 5.422711 3.444891 6.274929 3.918464 6.278263 2.173511 7.584882 3.443344 7.580590 1.094193 8.690218 2.184806 8.682531 2.516543 7.846639 4.362399 7.827272 0.000000 4.990619 5.324005 5.544310 5.423419 6.274971 3.444922 6.278276 3.918414 7.584877 2.173517 7.580635 3.443301 8.690222 1.094197 8.682540 2.184797 7.846563 2.516514 7.827404 4.362386 9.684590 0.000000 5.757015 4.537982 6.354449 6.681702 3.923641 6.402065 3.427114 5.842211 3.434424 7.805302 2.165147 6.864363 2.183633 8.597269 1.095080 8.178802 4.350077 8.385211 2.520925 6.756375 2.518637 9.674744 0.000000 5.757104 4.537897 6.354576 6.682221 6.402067 3.923728 5.842174 3.427126 7.805280 3.434453 6.864363 2.165148 8.597249 2.183652 8.178781 1.095083 8.385132 4.350083 6.756467 2.520949 9.674715 2.518661 9.009860 0.000000 2.302907 4.934353 0.992401 2.718956 3.528017 3.528073 4.561356 4.561378 4.026373 4.026493 5.717785 5.717906 5.296983 5.297167 6.017974 6.018192 3.750785 3.750825 6.572709 6.572801 5.933799 5.933996 7.050203 7.050462 0.000000 0.8409002 0.4030765 0.2948550 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= 182 182 182 183 183 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 7021 NPrTT= 35873 LenC2= 6419 LenP2D= 21334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.49D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1028.16712838795 -1027.97929263115 0.187835756796 -1028.39441643360 -0.415123802442 -1028.49758737569 -0.103170942098 -1028.59567865059 -0.098091274896 -1028.60760277251 -0.011924121917 -1028.60836180759 -0.000759035079 -1028.60865150944 -0.000289701851 -1028.60865617552 -0.000004666081 -1028.60865729394 -0.000001118424 -1028.60870089448 -0.000043600537 -1028.60870094348 -0.000000048999 -1028.60870112614 -0.000000182667 -1028.60870123686 -0.000000110711 -1028.60870125381 -0.000000016954 -1028.60870125429 -0.000000000485 -1028.60870125446 -0.000000000167 -1028.60870125444 0.000000000020 -1028.60870125 18 1.025318866413e+03 -4.782372998782e+03 1.545067562714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.09007455e-03 -9.54515118e-01 -2.54232554e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 15 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.000520397 -0.093586287 -0.040674383 -0.000037734 0.000357152 -0.002161982 -0.000345795 0.010140229 -0.035846125 -0.000337519 0.099164842 0.073322375 0.010221627 0.013715857 0.000649461 -0.010484253 0.013501386 0.000807771 -0.005304382 -0.025459049 -0.001304253 0.005774591 -0.025359494 -0.001395364 -0.009598852 0.007659998 0.001479676 0.009468544 0.007849495 0.001357296 -0.000605729 0.002644932 -0.000383341 0.000544039 0.002652211 -0.000391282 -0.009083850 0.004177079 0.001556172 0.009039682 0.004323741 0.001420318 -0.010469303 -0.007364124 0.000082481 0.010606625 -0.007167367 -0.000064183 0.002984412 0.000639153 -0.000046453 -0.002987526 0.000582257 -0.000023321 0.002182031 -0.002796278 -0.000148526 -0.002133311 -0.002828583 -0.000118712 -0.003984338 0.001789688 0.000447516 0.003964446 0.001854904 0.000398388 -0.001947788 -0.001674925 0.000196175 0.001983688 -0.001645214 0.000164824 0.000030300 -0.003171602 0.000675472 0.099164842 0.019972583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1028.62861545369 -1028.62865094987 -0.000035496184 -1028.62864261782 0.000008332049 -1028.62867138405 -0.000028766228 -1028.62867479282 -0.000003408770 -1028.62867481447 -0.000000021649 -1028.62867484008 -0.000000025615 -1028.62867484140 -0.000000001315 -1028.62867484142 -0.000000000017 -1028.62867484142 -0.000000000001 -1028.62867484142 -0.000000000008 -1028.62867484 11 1.024280560490e+03 -4.742506057840e+03 1.525778159641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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 V V V V V V V V V V V V V V -76.470828 -18.835543 -18.776240 -18.731692 -9.999636 -9.999630 -9.939820 -9.939810 -9.932891 -9.932882 -9.932112 -9.932105 -9.928689 -9.928683 -9.924915 -9.924909 -6.444064 -4.661253 -4.659705 -4.658613 -1.018391 -0.935605 -0.863094 -0.810402 -0.797360 -0.722867 -0.721905 -0.702054 -0.683924 -0.614159 -0.603692 -0.570585 -0.564850 -0.526867 -0.521163 -0.473478 -0.454052 -0.451990 -0.434209 -0.433597 -0.413069 -0.406354 -0.406351 -0.397072 -0.368169 -0.356183 -0.355166 -0.354586 -0.338129 -0.330015 -0.323996 -0.317505 -0.302677 -0.267295 -0.259758 -0.255463 -0.247258 -0.226445 -0.224688 -0.214025 -0.082378 -0.067272 -0.057687 -0.044128 -0.014604 0.027158 0.046922 0.051428 0.067259 0.075012 0.091098 0.104075 0.118146 0.119136 0.121406 0.125290 0.127403 0.134918 0.146514 0.152156 0.169582 0.183301 0.212850 0.222860 0.225851 0.239961 0.248264 0.254398 0.260160 0.265810 0.287256 0.298682 0.304028 0.313204 0.316264 0.324496 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14.670212 14.667207 14.671978 2.557090 2.588963 2.798515 1.551602 1.602862 1.703505 1.717280 1.657133 1.745076 1.759042 1.736321 1.641943 1.531598 1.705035 1.437857 1.381478 1.405187 1.625007 1.463170 1.438689 1.472169 1.333198 1.389293 1.421957 2.114112 1.464204 1.816455 0.996060 1.415951 1.569870 1.628989 1.944648 2.073240 1.812675 1.319996 1.197465 1.594853 2.107917 2.120522 1.743107 1.552723 1.506356 1.447888 1.755784 2.779205 2.114373 2.208928 2.111264 1.597801 1.753245 2.469927 1.745020 1.532201 1.153440 2.048213 1.291982 1.297644 1.353211 1.426458 1.437162 2.299653 1.408430 1.025629 1.051002 1.329499 1.327202 1.266016 1.393071 1.521136 1.284942 1.443565 1.464572 1.547376 1.596940 1.459149 1.717223 1.586939 1.486218 1.975091 1.499002 1.767474 1.961054 1.657386 1.656094 1.756538 2.222032 2.081888 1.706267 2.136562 1.664595 1.761331 2.382511 1.731055 2.461380 2.051051 2.131330 1.632341 2.614615 1.771352 1.919938 2.298131 1.909081 2.229501 3.219543 3.364960 2.129611 2.274082 2.231974 2.598937 2.516658 2.398391 2.450153 2.764732 2.471788 2.499156 2.674065 2.694687 2.750308 2.641307 2.710798 2.539022 2.918209 2.854442 2.942361 2.697747 2.845533 2.977357 2.860256 2.872830 2.946327 2.808572 2.993631 2.886812 2.711976 2.690542 2.807243 2.612757 2.636646 2.926512 2.686002 2.895812 4.963750 2.893432 3.081974 5.027663 5.433583 11.482718 11.546021 11.473924 25.532224 57.408435 57.405787 57.406155 57.407507 57.404736 57.402905 57.395609 57.397333 57.396166 57.401155 57.383317 57.386098 105.856282 105.844773 105.844541 431.560013 1.024280560490D+03 PT963.300S 2018-02-22T04:46:02.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 P O O O C C C C C C C C C C C C H H H H H H H H H 1.153609 -0.265388 -0.674393 -0.605211 -0.260892 -0.260708 0.338294 0.338138 -0.296189 -0.296186 -0.362995 -0.363005 -0.241403 -0.241422 -0.198248 -0.198255 0.264701 0.264674 0.272815 0.272811 0.241431 0.241442 0.239714 0.239715 0.396951 0.00000 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74222 1.22734 0.95386 1.02643 1.02523 0.29730 1.83223 1.83236 1.82726 0.16432 0.16382 0.16626 0.60357 0.60372 0.52679 0.42441 0.22639 0.24566 1.13227 0.85940 0.94248 0.90447 0.97153 1.20893 1.27080 0.14615 0.38549 0.45804 1.13242 0.85947 0.94019 0.95204 1.31007 1.04968 1.06113 0.58233 0.32725 0.43904 1.13272 0.85906 0.96440 1.00653 1.20539 1.00152 1.10168 0.50396 0.38520 0.44461 1.17425 0.81395 0.72812 0.63007 0.91875 0.88945 0.84049 0.08779 -0.08529 0.27011 1.17425 0.81395 0.72812 0.63007 0.91878 0.88979 0.84013 0.08617 -0.08500 0.27130 1.17444 0.81387 0.77401 0.33251 0.78824 0.92335 0.81976 -0.04461 -0.11646 0.18863 1.17444 0.81387 0.77401 0.33252 0.79080 0.92039 0.82016 -0.04910 -0.11216 0.18883 1.17440 0.81403 0.75697 0.55798 0.90068 0.95862 0.74464 -0.02876 0.19419 0.20985 1.17440 0.81403 0.75696 0.55800 0.90139 0.95845 0.74410 -0.03091 0.19573 0.21046 1.17435 0.81408 0.75192 0.54482 0.90637 0.94098 0.78063 0.01386 0.18653 0.23838 1.17435 0.81408 0.75192 0.54482 0.90608 0.94164 0.78025 0.01321 0.18665 0.23890 1.17439 0.81417 0.75433 0.52518 0.93605 0.90791 0.76733 0.13424 -0.01602 0.24041 1.17439 0.81417 0.75433 0.52518 0.93624 0.90830 0.76675 0.13193 -0.01390 0.24062 1.17444 0.81414 0.75939 0.52981 0.92874 0.92611 0.74253 0.07695 0.01451 0.23108 1.17444 0.81414 0.75939 0.52981 0.92996 0.92544 0.74199 0.07929 0.01145 0.23181 0.51184 0.22255 0.51185 0.22258 0.51040 0.22322 0.51040 0.22322 0.51434 0.24572 0.51434 0.24571 0.51463 0.24652 0.51463 0.24652 0.47133 0.13957 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 P O O O C C C C C C C C C C C C H H H H H H H H H 1.110796 -0.279561 -0.653615 -0.605085 -0.267688 -0.267571 0.346274 0.346237 -0.282600 -0.282609 -0.351906 -0.351906 -0.237989 -0.238001 -0.197698 -0.197710 0.265610 0.265576 0.266382 0.266385 0.239942 0.239945 0.238841 0.238847 0.389104 0.00000 8.27405779e-03 -1.10793470e+00 -1.81498094e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0210 -2.8161 -0.4613 2.8537 -74.1343 -96.8766 -108.8998 0.2293 -0.1771 -6.6444 19.1693 -3.5730 -15.5962 0.2293 -0.1771 -6.6444 7.6411 -69.7434 22.5882 2.9138 -23.1455 18.6424 3.2611 -12.7475 -26.5767 0.6507 -2722.9677 -1378.8132 -293.3789 -3.5132 3.0718 -3.8300 -98.7155 11.3204 9.5193 -668.5774 -663.3509 -279.7535 18.6684 4.7147 -3.0266 0 -1028.6286748 3.755E-9 1.744E-4 14.2518865,-2.6564679,-11.5954186,0.1704553,-0.1316808,-4.939922 C01 [X(C12H9O3P1)] 0.0082741 -1.1079347 -0.1814981 @ -0.000000992 0.000587337 0.000786160 -0.000000488 0.000066057 -0.000097164 -0.000007214 0.000031806 -0.000332489 0.000001078 -0.000740530 -0.000700037 0.000043152 -0.000084390 0.000020616 -0.000041668 -0.000085600 0.000023410 -0.000023329 0.000086946 0.000032169 0.000022719 0.000087434 0.000031761 0.000074948 0.000079437 0.000026220 -0.000075563 0.000079345 0.000025576 -0.000018536 -0.000114959 0.000019780 0.000022198 -0.000113226 0.000018125 -0.000014875 0.000024868 -0.000006853 0.000014402 0.000027307 -0.000007156 0.000027491 -0.000023965 -0.000010909 -0.000027160 -0.000022870 -0.000012262 -0.000048371 -0.000029488 -0.000003017 0.000047535 -0.000026950 -0.000003579 -0.000009402 0.000018215 -0.000010349 0.000010281 0.000019220 -0.000010597 -0.000022412 -0.000008402 0.000005266 0.000022510 -0.000005924 0.000003227 -0.000028261 0.000014260 0.000008534 0.000029060 0.000016692 0.000007146 0.000002898 0.000117378 0.000186425 223.1003609999999 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.4/rA:25P4OOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;s1;s2s5;s2s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000258368 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H9O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.1003609999999 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.4/rA:25P4OOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;s1;s2s5;s2s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3898.inp" -scrdir="/scratch/" chk=000258368-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258368 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 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000758 0.000170 0.014726 0.004298 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.023798e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1163.8186983480 186 432 186 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.1003609999999 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.4/rA:25P4OOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;s1;s2s5;s2s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.208649 0.000000 1.757420 3.978497 0.000000 1.606312 4.644344 2.756389 0.000000 1.834241 2.509135 2.815733 2.958188 0.000000 1.834239 2.509131 2.815722 2.958477 2.840349 0.000000 2.841741 1.410477 3.679716 4.165913 1.417239 3.010949 0.000000 2.841711 1.410461 3.679694 4.166062 3.010918 1.417220 2.484617 0.000000 2.817459 3.772987 3.560472 3.407852 1.417405 4.182837 2.443937 4.418159 0.000000 2.817538 3.772929 3.560454 3.408495 4.182887 1.417405 4.418191 2.443859 5.452604 0.000000 4.159092 2.373310 4.867962 5.366177 2.459303 4.407377 1.414127 3.701512 2.827019 5.802675 0.000000 4.159097 2.373222 4.868006 5.366443 4.407329 2.459331 3.701453 1.414129 5.802621 2.826964 4.709464 0.000000 4.135891 4.230464 4.776186 4.790342 2.453570 5.274247 2.824302 5.200410 1.406632 6.619949 2.453122 6.493025 0.000000 4.135975 4.230385 4.776220 4.790977 5.274281 2.453611 5.200414 2.824247 6.619941 1.406642 6.493062 2.453066 7.674323 0.000000 4.662071 3.677151 5.313691 5.614023 2.828574 5.358242 2.436810 4.904504 2.440999 6.761290 1.406390 6.026257 1.418462 7.613651 0.000000 4.662156 3.677082 5.313789 5.614522 5.358260 2.828659 4.904493 2.436817 6.761281 2.441012 6.026285 1.406379 7.613650 1.418452 7.291281 0.000000 2.917830 4.667397 3.556739 3.021762 2.167831 4.571532 3.430496 5.093002 1.095859 5.683270 3.922713 6.499790 2.180289 6.965900 3.441178 7.309387 0.000000 2.917942 4.667369 3.556629 3.022622 4.571649 2.167815 5.093090 3.430424 5.683335 1.095853 6.499896 3.922654 6.965973 2.180274 7.309455 3.441169 5.703518 0.000000 5.003818 2.539760 5.665520 6.288077 3.438514 4.920517 2.162615 3.938720 3.920357 6.256987 1.093660 4.662154 3.455307 6.738648 2.190399 6.049593 5.015880 7.073496 0.000000 5.003771 2.539593 5.665549 6.288228 4.920380 3.438515 3.938553 2.162595 6.256857 3.920305 4.662044 1.093665 6.738525 3.455273 6.049471 2.190404 7.073327 5.015824 4.361234 0.000000 4.990532 5.324080 5.544281 5.422711 3.444891 6.274929 3.918465 6.278263 2.173511 7.584883 3.443344 7.580590 1.094193 8.690218 2.184806 8.682531 2.516544 7.846640 4.362399 7.827272 0.000000 4.990619 5.324005 5.544309 5.423419 6.274971 3.444922 6.278275 3.918414 7.584876 2.173517 7.580636 3.443301 8.690222 1.094197 8.682540 2.184796 7.846563 2.516514 7.827404 4.362386 9.684590 0.000000 5.757016 4.537982 6.354449 6.681702 3.923641 6.402065 3.427114 5.842211 3.434424 7.805303 2.165147 6.864362 2.183633 8.597270 1.095080 8.178803 4.350077 8.385211 2.520924 6.756375 2.518636 9.674744 0.000000 5.757104 4.537897 6.354575 6.682220 6.402067 3.923728 5.842173 3.427126 7.805280 3.434453 6.864363 2.165148 8.597249 2.183651 8.178780 1.095083 8.385132 4.350083 6.756467 2.520948 9.674715 2.518662 9.009860 0.000000 2.302907 4.934352 0.992402 2.718956 3.528017 3.528073 4.561356 4.561378 4.026373 4.026494 5.717785 5.717905 5.296983 5.297167 6.017973 6.018192 3.750784 3.750825 6.572709 6.572801 5.933799 5.933996 7.050203 7.050462 0.000000 C12H9O3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.1003609999999 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.4/rA:25P4OOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;s1;s2s5;s2s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s9;s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8409003 0.4030765 0.2948550 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= 7021 NPrTT= 35873 LenC2= 6419 LenP2D= 21334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.49D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1028.18503195648 -1027.76122359755 0.423808358931 -1028.29716800903 -0.535944411476 -1028.48761304282 -0.190445033791 -1028.60104587286 -0.113432830045 -1028.62576565243 -0.024719779573 -1028.62763488708 -0.001869234646 -1028.62859896281 -0.000964075727 -1028.62862132973 -0.000022366925 -1028.62862641315 -0.000005083414 -1028.62868495679 -0.000058543645 -1028.62868088109 0.000004075702 -1028.62868553006 -0.000004648973 -1028.62868555372 -0.000000023657 -1028.62868562522 -0.000000071501 -1028.62868562825 -0.000000003030 -1028.62868562835 -0.000000000103 -1028.62868562837 -0.000000000018 -1028.62868563 18 1.024280489137e+03 -4.742506027598e+03 1.525778154484e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 402653184 MDV= 251296125 LenX= 251296125 LenY= 251261088 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509237. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.69D-15 1.28D-09 XBig12= 4.80D+02 1.20D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.69D-15 1.28D-09 XBig12= 1.06D+02 2.17D+00. 75 vectors produced by pass 2 Test12= 9.69D-15 1.28D-09 XBig12= 8.85D-01 1.12D-01. 75 vectors produced by pass 3 Test12= 9.69D-15 1.28D-09 XBig12= 7.24D-04 2.47D-03. 65 vectors produced by pass 4 Test12= 9.69D-15 1.28D-09 XBig12= 2.02D-07 4.01D-05. 15 vectors produced by pass 5 Test12= 9.69D-15 1.28D-09 XBig12= 2.43D-11 9.08D-07. 3 vectors produced by pass 6 Test12= 9.69D-15 1.28D-09 XBig12= 4.21D-15 9.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 383 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.708 0.001 170.094 -0.001 -8.217 76.252 411.509 0.011 382.187 -0.009 -42.318 140.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1287.100S 2018-02-22T04:51:35.000+01:00 -76.47083 -18.83554 -18.77624 -18.73170 -9.99964 -9.99963 -9.93982 -9.93981 -9.93289 -9.93288 -9.93211 -9.93211 -9.92869 -9.92868 -9.92492 -9.92491 -6.44407 -4.66126 -4.65971 -4.65862 -1.01839 -0.93560 -0.86310 -0.81040 -0.79736 -0.72287 -0.72190 -0.70205 -0.68392 -0.61416 -0.60369 -0.57058 -0.56485 -0.52687 -0.52116 -0.47348 -0.45405 -0.45199 -0.43421 -0.43360 -0.41307 -0.40635 -0.40635 -0.39707 -0.36817 -0.35618 -0.35517 -0.35459 -0.33813 -0.33001 -0.32400 -0.31750 -0.30268 -0.26729 -0.25976 -0.25546 -0.24726 -0.22645 -0.22469 -0.21403 -0.08238 -0.06727 -0.05769 -0.04413 -0.01461 0.02716 0.04692 0.05142 0.06726 0.07501 0.09110 0.10407 0.11815 0.11914 0.12141 0.12529 0.12740 0.13492 0.14651 0.15216 0.16958 0.18330 0.21285 0.22286 0.22586 0.23997 0.24827 0.25440 0.26016 0.26582 0.28726 0.29868 0.30403 0.31320 0.31627 0.32450 0.33131 0.34130 0.34384 0.34518 0.34714 0.35799 0.35940 0.36374 0.37373 0.38957 0.39026 0.39213 0.39598 0.40009 0.40428 0.42621 0.44144 0.44307 0.44747 0.46687 0.47119 0.51453 0.51712 0.52951 0.53612 0.57087 0.57794 0.59335 0.60154 0.60407 0.61215 0.62612 0.66385 0.67535 0.67858 0.70341 0.70348 0.71796 0.73090 0.77127 0.79256 0.83259 0.85380 0.85678 0.86116 0.87499 0.90083 0.91420 0.92093 0.94372 0.95808 0.96285 0.97661 0.98073 1.01676 1.01888 1.08287 1.11233 1.11420 1.15105 1.17529 1.18473 1.25506 1.26895 1.30956 1.38927 1.44975 1.48177 1.63414 1.74711 4.66264 4.76934 4.81723 6.34970 22.28876 22.30061 22.50539 22.51957 22.54890 22.55976 22.62979 22.64514 22.64791 22.67041 22.75687 22.76311 41.42626 41.52135 41.53412 166.73969 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 P O O O C C C C C C C C C C C C H H H H H H H H H 1.110728 -0.279568 -0.653602 -0.605061 -0.267665 -0.267570 0.346289 0.346274 -0.282606 -0.282625 -0.351902 -0.351893 -0.238007 -0.238006 -0.197696 -0.197709 0.265609 0.265577 0.266373 0.266377 0.239949 0.239946 0.238838 0.238845 0.389104 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 15 16 P O O O C C C C C C C C C C C C 1.110728 -0.279568 -0.264498 -0.605061 -0.267665 -0.267570 0.346289 0.346274 -0.016997 -0.017048 -0.085529 -0.085516 0.001942 0.001941 0.041142 0.041136 0.00000 -3.32035762e-04 -1.10102526e+00 2.19814536e-01 2.32707754e+02 1.41715378e-03 1.70093538e+02 -1.32089627e-03 -8.21700497e+00 7.62516151e+01 -7.6275 -0.0013 -0.0004 0.0018 9.2470 9.5003 40.0424 75.3077 100.7320 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 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|A|A|A 40.0413 75.2996 100.7295 105.3677 193.8706 196.0237 206.6043 224.2148 278.1274 294.4194 328.6156 338.6885 378.0153 419.0923 461.9395 473.6271 482.7151 520.2626 539.4182 596.7078 626.0326 650.9220 682.0707 688.9505 725.3862 739.8610 769.0353 772.0342 776.2008 869.8153 872.8351 872.8370 960.0671 960.4767 970.1848 991.9193 992.2568 1028.8707 1029.6889 1033.3155 1062.4203 1086.7063 1130.9251 1131.0414 1170.9684 1171.8362 1181.6348 1219.3718 1264.0774 1274.5072 1385.6002 1387.9263 1421.3653 1437.7529 1451.2624 1459.3695 1569.9348 1586.6947 1601.6011 1616.3992 3137.7776 3137.9236 3146.9009 3147.0380 3166.4193 3166.7135 3178.1174 3178.4544 3581.2791 5.6664 6.7753 5.8401 3.3046 7.9002 5.4641 1.9235 6.7066 6.9178 1.9344 5.4790 6.8353 5.9516 7.4651 3.1825 12.1505 3.7072 3.6380 4.0749 7.7973 7.0712 7.9000 8.3470 7.2689 3.7701 4.5640 1.2763 1.2822 6.2413 6.7734 1.3991 1.4051 1.3704 1.3740 2.9090 1.3281 1.3292 2.6187 2.4132 1.9809 3.3935 3.4656 1.8371 1.7638 1.1246 1.0915 2.2037 2.5845 1.7248 1.4521 11.0778 10.5205 2.2476 2.4079 2.3062 2.3893 6.7142 7.2728 6.3524 6.7425 1.0873 1.0874 1.0901 1.0902 1.0945 1.0946 1.1001 1.1002 1.0657 0.0054 0.0226 0.0349 0.0216 0.1749 0.1237 0.0484 0.1986 0.3153 0.0988 0.3486 0.4620 0.5011 0.7725 0.4001 1.6059 0.5090 0.5802 0.6986 1.6358 1.6328 1.9721 2.2879 2.0328 1.1688 1.4720 0.4447 0.4503 2.2155 3.0193 0.6280 0.6307 0.7442 0.7468 1.6133 0.7699 0.7711 1.6333 1.5075 1.2461 2.2568 2.4113 1.3843 1.3294 0.9085 0.8831 1.8129 2.2641 1.6238 1.3897 12.5309 11.9404 2.6754 2.9326 2.8618 2.9982 9.7501 10.7880 9.6005 10.3793 6.3074 6.3083 6.3604 6.3617 6.4655 6.4674 6.5468 6.5484 8.0533 1.8773 18.3610 1.0361 4.8061 11.5565 2.4869 50.8074 3.3399 14.3356 24.8419 1.3503 10.0127 1.7932 24.7378 0.7912 52.2922 22.9997 0.1540 1.1236 8.3846 1.8118 43.1886 132.5226 9.3935 0.4422 21.9285 151.2848 2.8373 31.0570 51.0583 0.4991 5.0998 0.0604 3.2409 19.6192 0.0633 0.7230 1.3633 3.2333 63.4952 52.8936 39.4572 0.1219 54.6037 1.7137 3.4704 7.1294 158.1460 171.3858 0.6408 13.6202 0.1433 162.7169 23.1806 93.1074 17.7783 15.0859 28.8219 65.4212 4.6857 0.7212 0.6780 4.3032 6.8191 18.5490 5.1290 25.1555 4.2582 59.1820 15 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.01 0.06 0.00 0.06 0.26 0.00 -0.11 0.10 0.00 0.06 0.13 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.02 0.11 0.00 0.02 0.11 -0.02 -0.02 -0.19 0.02 -0.02 -0.19 -0.01 0.01 0.08 0.01 0.01 0.08 -0.04 -0.03 -0.24 0.04 -0.03 -0.24 -0.03 -0.01 -0.10 0.03 -0.01 -0.10 -0.03 -0.03 -0.29 0.03 -0.03 -0.29 -0.01 0.03 0.18 0.01 0.03 0.18 -0.05 -0.05 -0.38 0.05 -0.05 -0.38 -0.03 -0.02 -0.13 0.03 -0.02 -0.13 0.00 -0.12 0.18 -0.01 0.00 0.00 -0.02 0.00 0.00 0.52 0.00 0.00 -0.30 0.00 0.00 -0.02 0.00 -0.02 -0.02 0.00 0.02 -0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.01 0.01 0.02 -0.01 -0.01 -0.02 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