Gaussian 09 GINC-KIMIK2020 CBGUSER 000192376 EM64L-G09RevD.01 19-Oct-2017 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 356.9782829999999 0 1 AuxInfo=1/0/N:21,20,19,18,17,16,11,12,15,9,10,14,7,8,13,6,5,4,3,2,1/E:(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,12.1,15.1,19.4,20.4,21.4/rA:30P4P4P4OOOOOOOOOO1O1O1C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s3;s1;s1;s2;s2;s3;s3;s1;s2;s3;s4;s5s16;s6;s16s18;s17;s18s20;s19;s20;s21;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32415.inp" -scrdir="/scratch/" chk=000192376.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000192376 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 31 31 16 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 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 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 R28 R29 R30 1 1 1 1 2 2 2 2 3 3 3 3 4 5 6 7 8 9 10 11 12 16 16 17 18 18 19 20 20 21 4 7 8 13 5 9 10 14 6 11 12 15 16 17 18 25 26 27 28 29 30 17 19 20 19 21 22 21 23 24 1.6644 1.6477 1.6285 1.4569 1.6612 1.65 1.6305 1.4582 1.662 1.6435 1.6272 1.4593 1.3792 1.3856 1.3873 0.9905 1.0046 0.9895 1.003 0.9902 1.0019 1.4151 1.3959 1.4007 1.4024 1.4033 1.0926 1.3955 1.0946 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 4 4 4 7 7 8 5 5 5 9 9 10 6 6 6 11 11 12 1 2 3 1 1 2 2 3 3 4 4 17 5 5 16 6 6 19 16 16 18 17 17 21 18 18 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 8 9 10 11 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 8 13 8 13 13 9 10 14 10 14 14 11 12 15 12 15 15 16 17 18 25 26 27 28 29 30 17 19 19 16 20 20 19 21 21 18 22 22 21 23 23 20 24 24 98.5989 94.3983 122.6954 103.385 114.9711 118.7795 98.3468 94.9902 123.1843 103.4431 114.8121 118.1513 99.6802 96.1605 119.6889 101.6839 116.5929 119.1197 117.7481 116.1808 118.092 117.8704 116.818 117.9474 116.855 118.6971 116.8164 118.8479 120.3653 120.4962 118.9379 120.1282 120.6078 114.8592 122.1925 122.8053 117.633 121.4304 120.9356 119.6104 119.5884 120.7995 118.846 121.3382 119.8155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 13 4 8 13 4 7 13 9 10 14 5 10 14 5 9 14 11 12 15 6 12 15 6 11 15 1 1 2 2 3 3 4 4 19 19 4 4 17 17 5 5 16 16 6 6 21 21 6 6 19 19 17 17 23 23 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 4 4 4 7 7 7 8 8 8 5 5 5 9 9 9 10 10 10 6 6 6 11 11 11 12 12 12 16 16 17 17 18 18 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 16 16 16 25 25 25 26 26 26 17 17 17 27 27 27 28 28 28 18 18 18 29 29 29 30 30 30 17 19 16 20 19 21 5 20 5 20 18 22 18 22 21 23 21 23 16 22 16 22 20 24 20 24 18 24 18 24 81.495 -174.2376 -45.6914 -144.0931 119.2623 -11.7887 -24.6385 75.2918 -155.9664 80.4725 -175.1285 -46.5938 -149.0976 113.6949 -16.4659 -26.1478 73.6803 -158.2035 82.5494 -174.4453 -45.7659 -132.3591 129.2202 -2.0223 -43.5684 57.6778 -172.6457 99.9707 -86.1903 97.6724 -88.8447 -127.7777 56.456 -12.2841 174.2651 173.8851 0.4344 -174.0815 5.575 -0.3446 179.3118 -173.6612 5.8774 -0.2884 179.2503 -175.6111 4.7307 0.1262 -179.532 175.4415 -4.374 0.0124 -179.803 0.0676 179.8859 -179.4654 0.3529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 180 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 30 30 30 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= 12246 NPrTT= 61191 LenC2= 9869 LenP2D= 29936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.92D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 74 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00326 0.00419 0.00914 0.01237 0.01428 0.01830 0.02001 0.02088 0.02100 0.02118 0.02129 0.02163 0.02200 0.02260 0.02463 0.02737 0.03504 0.04196 0.10389 0.10619 0.11179 0.11746 0.12509 0.12687 0.12899 0.14464 0.15083 0.15583 0.15858 0.15940 0.15968 0.16002 0.16087 0.16406 0.16929 0.17582 0.17991 0.19847 0.21152 0.21457 0.22061 0.22465 0.23715 0.23799 0.24532 0.24844 0.25737 0.28389 0.30251 0.31465 0.34169 0.34289 0.34545 0.34663 0.35557 0.37952 0.40146 0.41078 0.41789 0.41959 0.43469 0.44328 0.44810 0.45145 0.45448 0.45696 0.46475 0.46562 0.47331 0.47531 0.48223 0.49545 0.49609 0.50018 0.52373 0.53844 0.63347 0.86549 0.92161 1.01475 1.13369 1.21140 6.52073 RFO step: Lambda=-3.65763930D-07. 1 2 3 0.00166767 0.00000184 0.00000000 0.00000143 0.00000029 0.00000029 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 R28 R29 R30 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 A45 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 3.33504 3.32011 3.15017 2.97824 3.28418 3.18466 3.18945 3.02609 3.28120 3.25115 3.21077 2.98680 2.66653 2.68082 2.68650 1.86570 2.01836 1.94780 1.87463 1.87418 1.87543 2.67866 2.65577 2.65693 2.66247 2.67185 2.06720 2.66603 2.06607 2.06762 1.53688 1.82339 2.09225 1.85915 2.00597 2.06615 1.96276 1.70633 1.97186 1.74129 2.02776 2.01717 1.73928 1.67942 2.11054 1.86390 2.01299 2.00959 2.18203 2.13066 2.15730 2.03131 1.97846 2.01985 1.98199 1.99602 2.00604 2.01424 2.15324 2.11323 2.12431 2.06444 2.09267 2.02398 2.12800 2.13021 2.05935 2.11913 2.10465 2.09539 2.07476 2.11300 2.07538 2.10533 2.10244 -2.88217 -1.02226 1.34436 -2.56372 1.89520 -0.42974 -0.59141 1.01942 -2.97208 1.80877 -2.65954 -0.52886 -1.60821 2.88285 0.70215 -2.22461 -0.22621 1.96178 1.38404 -3.00961 -0.84018 -2.68750 1.85791 -0.39946 -0.37814 1.40333 -2.62053 2.32363 -0.89289 -0.79944 2.40593 -2.44980 0.73871 -0.00119 3.07561 -3.06973 0.00708 -3.07949 0.05137 -0.01693 3.11393 3.08393 -0.06633 0.00492 3.13784 -3.07915 0.07309 0.01546 -3.11549 3.08789 -0.04591 -0.00393 -3.13773 -0.00645 3.12737 -3.13918 -0.00536 -0.00002 0.00008 -0.00008 0.00000 -0.00011 -0.00002 -0.00001 -0.00019 0.00005 0.00007 -0.00004 -0.00001 0.00005 0.00003 -0.00002 0.00000 0.00002 -0.00004 -0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00003 -0.00003 -0.00005 0.00008 0.00006 -0.00003 -0.00006 0.00002 -0.00002 0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00003 0.00001 -0.00006 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00004 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00007 -0.00010 -0.00002 -0.00006 0.00001 -0.00003 0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00005 -0.00006 0.00000 0.00001 -0.00003 -0.00003 -0.00002 0.00003 0.00004 0.00002 -0.00001 0.00000 0.00000 -0.00012 -0.00014 -0.00004 -0.00008 0.00000 0.00000 -0.00007 -0.00004 -0.00005 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00004 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00005 0.00020 -0.00006 -0.00012 0.00000 0.00016 0.00015 -0.00027 0.00012 0.00015 -0.00011 -0.00006 0.00016 0.00005 -0.00005 -0.00005 0.00001 -0.00041 0.00002 0.00001 -0.00002 -0.00007 0.00002 0.00008 -0.00003 0.00006 -0.00001 -0.00006 0.00001 0.00000 -0.00012 0.00012 0.00027 0.00023 -0.00028 -0.00017 0.00018 -0.00008 0.00027 0.00027 -0.00054 -0.00004 0.00013 -0.00004 -0.00019 -0.00005 0.00002 0.00013 -0.00031 -0.00001 0.00002 -0.00017 0.00000 -0.00022 0.00005 -0.00010 0.00008 -0.00002 0.00003 -0.00001 0.00022 -0.00020 -0.00002 0.00004 -0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00004 -0.00011 0.00007 -0.00003 -0.00007 0.00009 0.00028 0.00049 0.00061 -0.00033 -0.00043 -0.00016 -0.00005 -0.00008 -0.00040 -0.00033 -0.00003 0.00000 0.00065 0.00057 0.00071 0.00019 0.00042 -0.00007 -0.00117 -0.00120 -0.00117 0.00158 0.00159 0.00144 -0.00087 -0.00075 -0.00067 -0.00063 -0.00060 -0.00019 -0.00034 -0.00017 -0.00018 0.00009 0.00023 0.00006 0.00020 -0.00007 0.00004 -0.00004 0.00007 -0.00005 -0.00003 -0.00020 -0.00018 -0.00013 -0.00025 -0.00012 -0.00024 0.00014 0.00029 0.00012 0.00028 0.00004 -0.00011 0.00002 -0.00014 0.00018 0.00019 -0.00020 0.00007 -0.00016 -0.00005 -0.00010 -0.00008 0.00010 0.00010 -0.00008 0.00004 0.00006 0.00005 -0.00004 0.00003 0.00013 0.00003 -0.00003 0.00000 -0.00001 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00009 0.00005 0.00000 -0.00010 -0.00019 0.00024 0.00031 -0.00024 -0.00020 -0.00006 0.00008 0.00008 0.00013 -0.00006 -0.00006 -0.00011 -0.00004 0.00012 -0.00008 -0.00009 0.00000 -0.00026 0.00007 0.00025 0.00005 -0.00004 -0.00001 0.00006 -0.00007 0.00000 0.00014 -0.00013 -0.00002 0.00001 0.00005 -0.00006 0.00004 0.00001 -0.00005 0.00002 -0.00007 0.00005 0.00001 -0.00002 0.00001 -0.00023 -0.00035 0.00006 0.00007 0.00004 -0.00003 0.00041 0.00030 0.00013 -0.00051 -0.00061 -0.00074 -0.00058 -0.00037 -0.00048 -0.00264 -0.00239 -0.00228 -0.00051 -0.00061 -0.00053 0.00187 0.00191 0.00187 -0.00020 -0.00010 -0.00015 -0.00006 -0.00026 0.00064 0.00066 -0.00004 0.00004 -0.00018 -0.00021 0.00001 -0.00002 0.00008 0.00018 -0.00012 -0.00003 0.00015 -0.00002 0.00017 -0.00001 0.00021 0.00011 0.00013 0.00003 -0.00007 -0.00004 0.00001 0.00004 -0.00016 -0.00019 0.00001 -0.00001 0.00023 0.00038 -0.00026 -0.00005 -0.00016 0.00011 0.00005 -0.00035 0.00022 0.00024 -0.00019 -0.00002 0.00022 0.00010 -0.00009 -0.00002 0.00014 -0.00038 -0.00001 0.00001 -0.00003 -0.00011 0.00001 0.00008 -0.00003 0.00009 -0.00001 -0.00007 0.00001 0.00001 -0.00021 0.00017 0.00027 0.00013 -0.00047 0.00007 0.00049 -0.00032 0.00007 0.00021 -0.00046 0.00004 0.00026 -0.00010 -0.00025 -0.00016 -0.00002 0.00025 -0.00039 -0.00011 0.00002 -0.00044 0.00007 0.00003 0.00010 -0.00014 0.00007 0.00004 -0.00004 -0.00001 0.00036 -0.00032 -0.00003 0.00004 0.00002 -0.00007 0.00007 0.00001 -0.00008 0.00005 -0.00017 0.00012 -0.00002 -0.00009 0.00010 0.00005 0.00014 0.00067 -0.00027 -0.00038 -0.00019 0.00036 0.00022 -0.00028 -0.00085 -0.00063 -0.00074 0.00007 0.00019 0.00024 -0.00245 -0.00197 -0.00236 -0.00167 -0.00182 -0.00170 0.00344 0.00350 0.00331 -0.00107 -0.00085 -0.00082 -0.00069 -0.00086 0.00044 0.00032 -0.00021 -0.00014 -0.00009 0.00002 0.00007 0.00018 0.00001 0.00022 -0.00016 0.00005 0.00009 -0.00005 -0.00004 -0.00019 0.00007 -0.00014 0.00000 -0.00021 0.00007 0.00025 0.00014 0.00032 -0.00012 -0.00030 0.00003 -0.00015 3.33527 3.32049 3.14991 2.97819 3.28402 3.18477 3.18950 3.02574 3.28142 3.25140 3.21059 2.98678 2.66675 2.68092 2.68640 1.86568 2.01850 1.94742 1.87462 1.87420 1.87540 2.67854 2.65579 2.65702 2.66245 2.67193 2.06719 2.66596 2.06608 2.06763 1.53667 1.82355 2.09252 1.85927 2.00549 2.06622 1.96325 1.70602 1.97193 1.74151 2.02730 2.01722 1.73954 1.67932 2.11028 1.86374 2.01297 2.00985 2.18164 2.13056 2.15732 2.03088 1.97852 2.01988 1.98209 1.99587 2.00611 2.01428 2.15320 2.11322 2.12467 2.06412 2.09264 2.02402 2.12803 2.13014 2.05943 2.11914 2.10457 2.09544 2.07459 2.11312 2.07537 2.10525 2.10255 -2.88212 -1.02213 1.34504 -2.56399 1.89482 -0.42993 -0.59105 1.01964 -2.97236 1.80793 -2.66017 -0.52960 -1.60814 2.88304 0.70238 -2.22706 -0.22819 1.95942 1.38237 -3.01143 -0.84188 -2.68405 1.86141 -0.39615 -0.37920 1.40247 -2.62136 2.32294 -0.89375 -0.79899 2.40626 -2.45001 0.73857 -0.00129 3.07563 -3.06966 0.00726 -3.07948 0.05159 -0.01709 3.11398 3.08402 -0.06639 0.00488 3.13766 -3.07908 0.07295 0.01546 -3.11570 3.08795 -0.04567 -0.00379 -3.13741 -0.00656 3.12707 -3.13914 -0.00551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000040 0.009359 0.001668 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.485161e-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 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 2 3 3 3 3 4 5 6 7 8 9 10 11 12 16 16 17 18 18 19 20 20 21 4 7 8 13 5 9 10 14 6 11 12 15 16 17 18 25 26 27 28 29 30 17 19 20 19 21 22 21 23 24 1.7648 1.7569 1.667 1.576 1.7379 1.6853 1.6878 1.6013 1.7363 1.7204 1.6991 1.5805 1.4111 1.4186 1.4216 0.9873 1.0681 1.0307 0.992 0.9918 0.9924 1.4175 1.4054 1.406 1.4089 1.4139 1.0939 1.4108 1.0933 1.0941 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 A45 4 4 4 7 7 8 5 5 5 9 9 10 6 6 6 11 11 12 1 2 3 1 1 2 2 3 3 4 4 17 5 5 16 6 6 19 16 16 18 17 17 21 18 18 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 8 9 10 11 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 8 13 8 13 13 9 10 14 10 14 14 11 12 15 12 15 15 16 17 18 25 26 27 28 29 30 17 19 19 16 20 20 19 21 21 18 22 22 21 23 23 20 24 24 88.0566 104.4723 119.8771 106.5212 114.9334 118.3817 112.4577 97.7657 112.9793 99.7688 116.182 115.5756 99.6535 96.2238 120.9248 106.7937 115.3361 115.1411 125.0212 122.078 123.6041 116.3856 113.3572 115.7289 113.5597 114.3634 114.9377 115.4073 123.3718 121.0791 121.7139 118.284 119.9014 115.9656 121.9256 122.052 117.9922 121.4173 120.5876 120.0571 118.8751 121.066 118.9106 120.6268 120.4611 -DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 13 4 8 13 4 7 13 9 10 14 5 10 14 5 9 14 11 12 15 6 12 15 6 11 15 1 1 2 2 3 3 4 4 19 19 4 4 17 17 5 5 16 16 6 6 21 21 6 6 19 19 17 17 23 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 4 4 4 7 7 7 8 8 8 5 5 5 9 9 9 10 10 10 6 6 6 11 11 11 12 12 12 16 16 17 17 18 18 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 16 16 16 25 25 25 26 26 26 17 17 17 27 27 27 28 28 28 18 18 18 29 29 29 30 30 30 17 19 16 20 19 21 5 20 5 20 18 22 18 22 21 23 21 23 16 22 16 22 20 24 20 24 18 24 18 -165.1362 -58.5714 77.0263 -146.8904 108.5872 -24.6223 -33.8852 58.4087 -170.2877 103.635 -152.3801 -30.3016 -92.1438 165.175 40.2301 -127.4609 -12.9612 112.4014 79.2998 -172.4382 -48.1385 -153.9823 106.4506 -22.8875 -21.6656 80.4046 -150.1454 133.1341 -51.159 -45.8043 137.8498 -140.3634 42.3251 -0.0684 176.2196 -175.8825 0.4055 -176.4417 2.9432 -0.97 178.4149 176.6961 -3.8006 0.2818 179.7851 -176.4221 4.1877 0.8857 -178.5045 176.9229 -2.6306 -0.2251 -179.7786 -0.3693 179.185 -179.8615 -DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 0 0 0 0 0 356.9782829999999 AuxInfo=1/0/N:21,20,19,18,17,16,11,12,15,9,10,14,7,8,13,6,5,4,3,2,1/E:(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,12.1,15.1,19.4,20.4,21.4/rA:30P4P4P4OOOOOOOOOO1O1O1C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s3;s1;s1;s2;s2;s3;s3;s1;s2;s3;s4;s5s16;s6;s16s18;s17;s18s20;s19;s20;s21;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.632049 0.000000 7.079673 7.339611 0.000000 1.664381 3.546826 6.018894 0.000000 3.601224 1.661162 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1.379171 2.412505 3.626458 3.173782 3.739156 4.372860 4.580108 4.945350 6.032837 3.236056 3.661973 5.393997 0.000000 3.519405 2.590466 5.211223 2.405852 1.385627 4.148450 4.426128 4.573408 3.138421 3.746792 5.516431 6.522871 3.720450 3.221604 5.346063 1.415148 0.000000 4.663101 5.177900 2.618902 3.664401 4.145839 1.387346 4.575171 5.956032 5.426953 6.492637 3.213281 3.775770 5.088043 5.368022 3.189099 2.393983 2.764594 0.000000 3.400357 4.726803 3.697301 2.407685 3.691052 2.351038 3.280410 4.618245 5.398348 5.938035 3.791366 4.713046 4.074996 4.772654 4.464700 1.395874 2.440499 1.402422 0.000000 4.769512 3.402714 4.514746 3.689937 2.414578 3.696164 5.462595 5.937840 3.257115 4.625946 5.137039 5.877137 4.831781 4.096131 4.349573 2.446020 1.400676 2.409596 2.836711 0.000000 5.247137 4.662866 3.185640 4.185735 3.682149 2.443050 5.530530 6.532877 4.527927 5.967634 4.032684 4.502893 5.429708 5.109805 3.101745 2.810717 2.416756 1.403316 2.463452 1.395455 0.000000 3.418220 5.556787 3.902275 2.677191 4.583713 2.569098 2.795129 4.520310 6.374322 6.711954 3.727383 4.645152 4.296782 5.428219 4.944379 2.175471 3.439756 2.176193 1.092555 3.929128 3.449974 0.000000 5.587146 3.409254 5.238242 4.564868 2.650422 4.604042 6.433215 6.688926 2.774291 4.492296 5.957244 6.617872 5.483873 4.321606 4.797499 3.434043 2.161978 3.411577 3.931157 1.094611 2.170188 5.023639 0.000000 6.314849 5.461285 3.012851 5.281027 4.569544 2.723873 6.544468 7.625045 5.037669 6.756650 4.162823 4.269284 6.415360 5.949014 2.509989 3.906288 3.410342 2.183766 3.455440 2.160536 1.095588 4.353338 2.500699 0.000000 2.285167 6.724172 6.939937 3.372989 5.515186 5.373669 0.990540 3.289595 7.923604 7.199441 6.929441 7.312714 2.770716 6.842418 7.983968 3.842851 5.016681 4.952401 3.802379 5.940265 5.919120 3.292596 6.892143 6.868143 0.000000 2.266574 4.797193 8.099249 2.394609 4.530212 6.883826 2.951358 1.004634 6.391726 5.095930 7.601172 9.055151 3.503082 4.368636 8.851232 3.770918 4.658395 5.949893 4.595999 6.013743 6.569085 4.447716 6.789560 7.662488 3.816081 0.000000 6.739686 2.287373 7.468110 5.466831 3.387687 7.122215 7.921625 7.126089 0.989517 3.256846 7.581647 9.054991 6.938718 2.779616 6.955384 4.991682 3.846149 5.865845 5.911420 3.836671 4.961320 6.860413 3.343473 5.370735 8.655405 6.930327 0.000000 4.942381 2.267546 8.965149 4.586737 2.417628 7.931515 6.534119 5.175195 2.942070 1.002955 9.203003 10.306542 4.587042 3.503042 8.893358 4.706062 3.799863 6.554208 6.053662 4.607193 5.970011 6.859275 4.403614 6.725320 7.091449 5.437932 3.771900 0.000000 7.499369 7.306979 2.290086 6.158878 7.010501 3.332997 7.094708 8.303665 7.377433 8.898069 0.990210 3.322504 8.378465 6.824131 2.806607 5.314838 5.756839 3.772912 4.332620 5.351315 4.371552 4.370965 6.076326 4.452100 7.631492 7.873267 7.316620 9.295768 0.000000 7.602821 9.012342 2.263257 6.918199 8.049000 2.546637 6.703712 8.813859 9.209109 10.376748 2.769220 1.001854 8.150884 8.944647 3.530700 5.988867 6.673027 3.922150 4.607970 6.211975 4.889153 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1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74217 1.22744 0.95201 1.02960 1.03701 0.09284 1.83059 1.83026 1.83501 0.16551 0.16539 0.16420 0.57135 0.57068 0.61205 0.25987 0.33527 0.15987 0.74218 1.22743 0.95205 1.02951 1.03727 0.09471 1.83072 1.83033 1.83476 0.16521 0.16554 0.16434 0.57614 0.56916 0.60837 0.31973 0.26402 0.17514 0.74217 1.22744 0.95194 1.02961 1.03506 0.10434 1.83200 1.83379 1.83019 0.16464 0.16488 0.16546 0.59178 0.59587 0.56902 0.26178 0.22411 0.27289 1.13225 0.85944 0.92902 0.94028 1.32116 1.01741 1.14031 0.51012 0.26618 0.45026 1.13226 0.85942 0.93039 0.94355 1.03088 1.31407 1.12890 0.27822 0.50289 0.43527 1.13225 0.85945 0.92876 0.94531 1.06274 1.18409 1.23030 0.30561 0.43005 0.47650 1.13224 0.85960 0.92947 0.93504 1.05955 1.28558 1.14215 0.36333 0.54581 0.41951 1.13222 0.85963 0.92816 0.94160 1.27170 1.20015 1.01871 0.52997 0.49537 0.29876 1.13224 0.85960 0.92921 0.93469 1.29270 1.05021 1.14439 0.55429 0.34940 0.42733 1.13222 0.85962 0.92814 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0.13062 0.45147 0.11888 0.46307 0.13070 0.45306 0.11980 0.46109 0.12791 0.45476 0.12093 2.3063 -0.6514 -1.1892 2.6753 -137.2409 -152.4565 -140.6322 26.3110 -2.0098 5.5152 6.2023 -9.0133 2.8110 26.3110 -2.0098 5.5152 41.1985 25.1842 -55.7509 -23.1119 -3.8756 10.1115 33.8872 -36.6877 -34.8853 20.7729 -5881.3520 -4662.6705 -874.5103 1397.7658 -58.2487 1473.3049 -420.4611 -33.5625 -329.5229 -1928.0583 -1073.8414 -738.5774 54.0870 125.6230 377.0506 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 0 0 0 0 0 356.9782829999999 AuxInfo=1/0/N:21,20,19,18,17,16,11,12,15,9,10,14,7,8,13,6,5,4,3,2,1/E:(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,12.1,15.1,19.4,20.4,21.4/rA:30P4P4P4OOOOOOOOOO1O1O1C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s3;s1;s1;s2;s2;s3;s3;s1;s2;s3;s4;s5s16;s6;s16s18;s17;s18s20;s19;s20;s21;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.785749 0.000000 7.258789 8.125976 0.000000 1.764827 2.892227 6.362738 0.000000 4.265767 1.737911 6.796982 2.769475 0.000000 5.620735 6.750657 1.736339 4.879035 5.636026 0.000000 1.756924 3.507424 8.675305 2.447671 4.402213 7.118927 0.000000 1.666999 3.611124 7.584292 2.713662 4.374240 5.867873 2.744337 0.000000 3.639291 1.685251 8.986509 2.984681 2.845704 7.603801 2.622182 3.988343 0.000000 5.447582 1.687786 9.277616 4.526798 2.581016 8.044356 4.946788 5.145991 2.579517 0.000000 7.285040 8.381501 1.720437 6.315166 7.010482 2.641332 8.541301 7.970870 8.955973 9.584796 0.000000 7.930643 9.299566 1.699068 7.363139 8.140564 2.557611 9.502552 8.159241 10.150579 10.552359 2.745156 0.000000 1.576017 5.333123 7.200510 2.893009 5.614512 5.620543 2.811616 2.785745 5.073100 7.002845 7.068164 7.619489 0.000000 3.366419 1.601338 8.043777 3.090405 2.785240 6.507841 3.542825 2.518395 2.790301 2.783242 8.531327 8.987261 4.892193 0.000000 8.237220 8.439896 1.580546 7.146508 6.970924 2.886818 9.556665 8.416953 9.469376 9.355687 2.790213 2.768895 8.409495 8.449528 0.000000 2.822051 3.267218 5.127020 1.411066 2.477080 3.685235 3.829668 3.307998 3.920703 4.755211 5.274622 6.229991 3.712315 3.382383 5.796111 0.000000 3.930893 2.766138 5.426165 2.390964 1.418631 4.218168 4.601182 4.092970 3.818625 3.898549 5.723358 6.729580 5.043224 3.204791 5.709462 1.417483 0.000000 4.754353 5.386035 2.787154 3.734246 4.215660 1.421632 6.098390 5.001751 6.284833 6.646084 3.382045 3.943305 5.101216 5.283374 3.496080 2.412224 2.798628 0.000000 3.399844 4.635348 3.938813 2.479486 3.761303 2.400004 4.763036 3.891862 5.283330 6.105608 4.144045 4.898219 3.747534 4.517264 4.849976 1.405375 2.457857 1.408921 0.000000 5.156406 3.930876 4.655654 3.691811 2.424778 3.750521 5.983485 5.174830 5.139148 4.738668 5.190503 6.063558 6.117119 4.248961 4.618596 2.443990 1.405989 2.432709 2.843920 0.000000 5.504112 5.124562 3.280863 4.225736 3.721924 2.479104 6.632817 5.569776 6.248873 6.089414 4.029668 4.668639 6.151478 5.194905 3.323085 2.819251 2.440113 1.413880 2.469499 1.410801 0.000000 3.194309 5.314878 4.161836 2.763181 4.657217 2.611005 4.699220 3.894233 5.737765 6.887617 4.187338 4.823436 3.074824 5.079894 5.340918 2.185057 3.455538 2.179504 1.093913 3.937615 3.457622 0.000000 6.042692 4.152329 5.342528 4.547840 2.623456 4.656672 6.701439 5.950082 5.466483 4.564291 5.930766 6.798950 7.111828 4.612794 5.001880 3.428128 2.157956 3.434349 3.937025 1.093318 2.185771 5.030747 0.000000 6.573086 6.052425 2.996465 5.319715 4.602548 2.736376 7.723703 6.560030 7.250958 6.859465 4.001101 4.402537 7.169045 6.106938 2.559447 3.913313 3.434059 2.184582 3.457443 2.180041 1.094140 4.356293 2.529671 0.000000 2.367118 4.429000 9.391919 3.326919 5.368571 7.838657 0.987285 3.371190 3.371042 5.777547 9.172575 10.136818 2.950692 4.422442 10.356729 4.716011 5.562139 6.906280 5.531843 6.937924 7.531332 5.320690 7.675238 8.624135 0.000000 2.308991 2.744319 7.739222 2.740084 3.675548 6.072682 2.962540 1.068070 3.418698 4.177553 8.201296 8.466842 3.691560 1.468782 8.390042 3.212581 3.628142 5.036901 4.065623 4.713199 5.331747 4.340841 5.342518 6.300283 3.741030 0.000000 2.848730 2.326076 8.846031 2.547028 3.372578 7.392273 1.613725 3.457963 1.030733 3.530841 8.745174 9.900745 4.188839 2.991855 9.493907 3.754110 4.027783 6.166204 5.004335 5.421899 6.362450 5.272492 5.926358 7.418963 2.355923 3.147801 0.000000 5.808041 2.274019 10.107778 4.996357 3.327933 8.863829 5.009202 5.618732 2.501945 0.992011 10.311143 11.393178 7.347808 3.408561 10.229584 5.432445 4.690498 7.461107 6.820280 5.615261 6.966765 7.533275 5.458804 7.764778 5.731471 4.703578 3.496553 0.000000 8.113274 8.969563 2.313284 7.029680 7.499929 3.519346 9.278235 8.834520 9.531586 10.073184 0.991776 3.340850 7.942642 9.238545 2.890003 5.982175 6.285172 4.144301 4.963175 5.652976 4.553854 5.088038 6.266814 4.379887 9.918025 9.009457 9.379886 10.786745 0.000000 7.400341 9.122300 2.300802 7.035029 8.109874 2.493705 9.030244 7.624743 9.906998 10.473724 3.140796 0.992435 6.960042 8.701131 3.587345 6.014910 6.692195 3.909325 4.632355 6.206273 4.866325 4.372084 7.042628 4.796109 9.607907 8.035373 9.571925 11.291467 3.903364 0.000000 0.4340104 0.1205591 0.1019068 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= 239 239 239 239 239 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 12246 NPrTT= 61191 LenC2= 9723 LenP2D= 29382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.47D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 238 238 239 239 239 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2157.74487778458 -2157.43943985027 0.305437934315 -2158.34782083012 -0.908380979857 -2158.68399271821 -0.336171888081 -2158.83897417344 -0.154981455238 -2158.84379520636 -0.004821032920 -2158.84500459028 -0.001209383920 -2158.84543414599 -0.000429555705 -2158.84545146764 -0.000017321653 -2158.84539476506 0.000056702585 -2158.84539427543 0.000000489628 -2158.84539575142 -0.000001475991 -2158.84539605423 -0.000000302811 -2158.84539611909 -0.000000064859 -2158.84539612091 -0.000000001824 -2158.84539612144 -0.000000000524 -2158.84539612134 0.000000000095 -2158.84539612147 -0.000000000132 -2158.84539612 18 2.153580949353e+03 -9.838578369218e+03 3.158848871791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428539. IVT= 212146 IEndB= 212146 NGot= 939524096 MDV= 431192570 LenX= 431192570 LenY= 431128625 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.07357653e-01 -2.56264894e-01 -4.67871499e-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 26 27 28 29 30 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.031741800 0.025622575 -0.091997581 -0.040932500 -0.025519459 0.087005279 0.054708552 0.081226691 0.000046673 -0.008568056 -0.013188652 -0.018035269 0.012316163 0.009979963 0.019276210 0.001347344 0.012530067 0.019521330 0.045759394 0.008240457 0.006760378 -0.019945149 0.030357713 -0.032449553 -0.006330869 -0.044500771 -0.003271756 -0.034690049 0.021592594 0.024232040 -0.003118027 0.014736837 -0.044975085 0.044111815 0.005217808 0.016165667 -0.053690210 -0.019234573 0.129827276 0.037701604 0.043426426 -0.127822515 -0.064190172 -0.123443008 0.000842705 0.001492167 -0.024927401 -0.005985308 0.022315954 -0.003468631 0.010669199 -0.011010038 0.016339383 0.007170140 -0.000708156 -0.001137379 -0.000700120 -0.007184700 -0.001692426 0.001208489 0.004338962 -0.011134943 0.000951512 -0.000615658 -0.000193672 -0.000503825 -0.000228791 0.001665570 0.000241912 0.001410942 0.002030911 -0.000175308 -0.001209118 0.000211844 -0.003574533 -0.003248323 0.002247252 0.014306092 -0.000289218 0.000930024 0.002783016 0.000075848 0.002194757 -0.013336394 0.002450809 0.002484588 0.002094414 -0.003812316 -0.012594543 -0.000275084 0.129827276 0.034377877 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2158.96406266025 -2158.96409462963 -0.000031969376 -2158.96409360089 0.000001028740 -2158.96409508133 -0.000001480442 -2158.96409517051 -0.000000089177 -2158.96409522747 -0.000000056962 -2158.96409523144 -0.000000003967 -2158.96409523161 -0.000000000177 -2158.96409523159 0.000000000021 -2158.96409523166 -0.000000000069 -2158.96409523 10 2.150934859229e+03 -9.775362723391e+03 3.128567239509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428539. IVT= 212146 IEndB= 212146 NGot= 939524096 MDV= 431192570 LenX= 431192570 LenY= 431128625 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.574750 -76.564545 -76.560245 -18.848196 -18.847117 -18.843705 -18.838821 -18.831361 -18.827389 -18.825075 -18.819257 -18.810262 -18.794548 -18.792743 -18.784242 -10.012963 -10.007456 -10.006221 -9.946552 -9.945698 -9.940648 -6.541502 -6.532556 -6.528414 -4.758072 -4.757856 -4.757541 -4.749457 -4.748737 -4.748114 -4.745006 -4.744617 -4.744216 -1.042364 -1.029467 -1.027220 -0.998014 -0.982242 -0.980155 -0.970797 -0.967332 -0.964379 -0.930139 -0.921816 -0.918183 -0.815605 -0.723767 -0.719117 -0.654811 -0.645420 -0.624581 -0.595206 -0.572944 -0.549556 -0.543813 -0.537069 -0.529591 -0.524644 -0.494899 -0.480695 -0.470372 -0.441574 -0.434813 -0.430852 -0.427412 -0.416198 -0.406569 -0.396269 -0.394034 -0.382038 -0.380136 -0.373420 -0.365554 -0.360510 -0.352360 -0.345690 -0.337710 -0.337006 -0.333906 -0.325857 -0.324647 -0.314893 -0.311779 -0.309971 -0.302424 -0.290926 -0.289193 -0.285579 -0.281370 -0.280012 -0.273718 -0.255209 -0.232519 -0.110397 -0.098050 -0.090755 -0.072357 -0.059083 -0.042425 -0.024888 -0.024178 -0.005898 0.000399 0.008081 0.027767 0.029541 0.043006 0.049379 0.054724 0.058940 0.063849 0.077687 0.082339 0.107011 0.126759 0.132673 0.149626 0.163857 0.164740 0.200636 0.204524 0.211476 0.229486 0.240865 0.271864 0.291404 0.298645 0.310200 0.324194 0.327384 0.332837 0.336019 0.344704 0.351210 0.354559 0.359005 0.362338 0.378298 0.380788 0.395918 0.405360 0.414580 0.420590 0.427693 0.433033 0.439863 0.455311 0.466021 0.474565 0.496516 0.503794 0.522935 0.545458 0.550100 0.559778 0.566588 0.580474 0.588398 0.590603 0.595507 0.606515 0.611695 0.615247 0.625501 0.628167 0.644815 0.657343 0.668770 0.675863 0.687377 0.691462 0.699998 0.714248 0.727617 0.733633 0.745081 0.756485 0.762121 0.773550 0.779237 0.788536 0.793413 0.810232 0.816195 0.820193 0.839849 0.856033 0.887252 0.901366 0.905582 0.916221 0.931180 0.933681 0.958105 0.967185 0.977551 0.995903 1.041977 1.046446 1.064082 1.077301 1.094826 1.122820 1.182177 1.211606 1.274085 1.322370 1.336510 1.398857 1.455132 1.464426 1.486052 1.521562 1.567926 1.604505 1.606677 1.700961 1.728460 1.817438 4.560807 4.563335 4.574249 4.590568 4.595600 4.602923 4.634964 4.650071 4.710414 6.061405 6.092778 6.167346 22.217980 22.478835 22.543635 22.594657 22.653555 22.737682 41.353374 41.356205 41.394251 41.418974 41.426294 41.433798 41.449531 41.461003 41.466875 41.513897 41.520041 41.558713 166.392647 166.429906 166.505068 106.134249 106.133822 106.133859 29.118428 29.116399 29.116046 29.116334 29.117037 29.117549 29.117302 29.116507 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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0.74226 1.22732 0.95368 1.02806 1.05711 0.19349 1.82880 1.83087 1.82853 0.16570 0.16475 0.16596 0.54527 0.57271 0.53967 0.30715 0.19426 0.27472 1.13236 0.85938 0.93298 0.95100 1.24435 0.96807 1.21124 0.49767 0.28584 0.48996 1.13240 0.85932 0.94160 0.95233 1.03203 1.11933 1.26254 0.29414 0.40956 0.48994 1.13235 0.85939 0.93437 0.95022 1.03231 1.12252 1.27106 0.32379 0.43659 0.51888 1.13226 0.85970 0.92145 0.94137 1.13879 1.09799 1.22829 0.52717 0.41579 0.51376 1.13240 0.85937 0.94144 0.96501 1.17841 1.23205 1.01615 0.44252 0.52109 0.35514 1.13233 0.85950 0.93541 0.95322 1.19434 1.11767 1.13474 0.51506 0.39504 0.45511 1.13235 0.85948 0.94172 0.95231 0.98821 1.20628 1.25232 0.30141 0.50488 0.51359 1.13239 0.85947 0.94223 0.94676 1.30057 1.12856 1.00293 0.56159 0.42190 0.34686 1.13236 0.85949 0.94038 0.95219 1.11814 1.07620 1.24739 0.45894 0.35228 0.51641 1.13278 0.85895 0.97580 1.00414 0.97807 1.12004 1.20171 0.35774 0.44997 0.47810 1.13255 0.85928 0.94564 0.99982 1.17427 1.16546 1.02853 0.50737 0.48118 0.38237 1.13276 0.85899 0.97226 1.00551 1.14719 0.96282 1.19399 0.46666 0.34756 0.48825 1.17440 0.81400 0.76929 0.28588 0.93731 0.76942 0.83991 -0.03436 -0.02153 0.16484 1.17439 0.81400 0.76768 0.32730 0.73519 0.94790 0.86540 -0.00891 -0.00432 0.15246 1.17446 0.81403 0.77375 0.31537 0.73834 0.94594 0.84025 -0.05450 -0.13930 0.14249 1.17429 0.81407 0.74724 0.57337 0.91408 0.92078 0.81344 0.13915 0.16624 0.22179 1.17437 0.81408 0.75411 0.55458 0.93466 0.90874 0.77736 0.06352 0.10480 0.21034 1.17434 0.81412 0.75023 0.55729 0.90093 0.93130 0.80043 0.03897 0.14787 0.23148 0.50293 0.20043 0.50791 0.22045 0.50517 0.19786 0.45742 0.11004 0.41166 0.14575 0.42284 0.09802 0.46183 0.12066 0.46539 0.12953 0.46255 0.12085 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 26 27 28 29 30 P P P O O O O O O O O O O O O C C C C C C H H H H H H H H H 1.388229 1.441797 1.379716 -0.572867 -0.493176 -0.581485 -0.776558 -0.643581 -0.692415 -0.652557 -0.643255 -0.653771 -0.557292 -0.676467 -0.575997 0.300838 0.228927 0.449159 -0.484453 -0.296559 -0.346944 0.296642 0.271639 0.296978 0.432543 0.442583 0.479145 0.417505 0.405076 0.416597 0.00000 -6.85911232e-01 6.43800657e-01 -1.44231028e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7434 1.6364 -3.6660 4.3768 -131.6196 -143.9596 -149.2194 -8.7754 0.9164 -0.2262 9.9800 -2.3601 -7.6199 -8.7754 0.9164 -0.2262 -89.0200 79.4943 -60.3851 -107.5417 45.6804 -64.7354 8.6499 -15.2808 -106.3527 71.0821 -6072.5533 -4638.4344 -630.4162 1595.9026 -113.8161 1532.7570 193.1500 -163.6359 214.9691 -2033.6930 -1263.6845 -836.4016 288.7841 -202.0383 514.6742 0 -2158.9640952 5.01E-9 5.22E-5 7.4198545,-1.7546522,-5.6652023,-6.5242828,0.6813303,-0.1681525 C01 [X(C6H9O12P3)] -0.6859112 0.6438007 -1.4423103 @ 0.000103063 -0.000040719 0.000192744 0.000011842 0.000001825 0.000098946 0.000058912 -0.000047328 0.000055887 0.000008627 0.000044624 -0.000079829 -0.000075664 0.000115073 0.000124663 -0.000064468 0.000018138 0.000062288 -0.000065817 -0.000002949 -0.000120565 -0.000036885 0.000007970 -0.000090635 0.000077352 0.000007542 0.000013670 0.000006136 -0.000049141 -0.000048017 0.000074261 0.000016349 -0.000049753 -0.000035831 0.000038219 -0.000009575 -0.000022627 0.000011670 -0.000034358 -0.000024974 -0.000094729 -0.000170924 0.000011360 0.000017467 0.000007998 -0.000028913 -0.000070948 0.000068136 0.000064223 0.000024327 -0.000041581 0.000068306 0.000017901 -0.000022899 -0.000019506 0.000002141 -0.000011436 0.000015114 -0.000011065 -0.000001547 -0.000029152 -0.000004159 -0.000006641 0.000001974 -0.000001021 0.000001563 -0.000004136 0.000004858 -0.000004322 0.000011449 0.000003124 0.000008722 0.000004970 0.000020423 0.000043906 -0.000019535 -0.000023389 -0.000008610 -0.000056737 -0.000009362 0.000002201 0.000008352 0.000007027 0.000024063 -0.000044883 0.000000789 -0.000002741 0.000003189 -0.000004658 -0.000001354 356.9782829999999 AuxInfo=1/0/N:21,20,19,18,17,16,11,12,15,9,10,14,7,8,13,6,5,4,3,2,1/E:(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,12.1,15.1,19.4,20.4,21.4/rA:30P4P4P4OOOOOOOOOO1O1O1C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s3;s1;s1;s2;s2;s3;s3;s1;s2;s3;s4;s5s16;s6;s16s18;s17;s18s20;s19;s20;s21;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000192376 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C6H9O12P3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.9782829999999 0 1 AuxInfo=1/0/N:21,20,19,18,17,16,11,12,15,9,10,14,7,8,13,6,5,4,3,2,1/E:(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,12.1,15.1,19.4,20.4,21.4/rA:30P4P4P4OOOOOOOOOO1O1O1C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s3;s1;s1;s2;s2;s3;s3;s1;s2;s3;s4;s5s16;s6;s16s18;s17;s18s20;s19;s20;s21;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2859.inp" -scrdir="/scratch/" chk=000192376-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 000192376 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 31 31 16 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 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 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| 0.000373 0.000078 0.147205 0.030905 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.509173e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2336.8965033962 252 576 252 93 93 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 30 30 30 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 0 0 0 0 0 356.9782829999999 AuxInfo=1/0/N:21,20,19,18,17,16,11,12,15,9,10,14,7,8,13,6,5,4,3,2,1/E:(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,12.1,15.1,19.4,20.4,21.4/rA:30P4P4P4OOOOOOOOOO1O1O1C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s3;s1;s1;s2;s2;s3;s3;s1;s2;s3;s4;s5s16;s6;s16s18;s17;s18s20;s19;s20;s21;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.785749 0.000000 7.258790 8.125976 0.000000 1.764827 2.892227 6.362738 0.000000 4.265768 1.737911 6.796981 2.769475 0.000000 5.620736 6.750657 1.736338 4.879036 5.636026 0.000000 1.756923 3.507423 8.675305 2.447670 4.402212 7.118927 0.000000 1.666999 3.611124 7.584292 2.713663 4.374240 5.867873 2.744337 0.000000 3.639291 1.685251 8.986509 2.984681 2.845704 7.603801 2.622181 3.988343 0.000000 5.447582 1.687786 9.277617 4.526799 2.581016 8.044356 4.946788 5.145992 2.579517 0.000000 7.285041 8.381501 1.720438 6.315166 7.010481 2.641332 8.541301 7.970870 8.955973 9.584797 0.000000 7.930644 9.299565 1.699068 7.363140 8.140563 2.557610 9.502552 8.159241 10.150578 10.552358 2.745156 0.000000 1.576017 5.333123 7.200510 2.893008 5.614512 5.620542 2.811617 2.785745 5.073100 7.002846 7.068164 7.619489 0.000000 3.366419 1.601338 8.043777 3.090406 2.785240 6.507842 3.542825 2.518395 2.790301 2.783242 8.531327 8.987261 4.892194 0.000000 8.237220 8.439895 1.580545 7.146508 6.970923 2.886817 9.556664 8.416952 9.469375 9.355686 2.790214 2.768894 8.409494 8.449528 0.000000 2.822051 3.267217 5.127021 1.411066 2.477080 3.685235 3.829667 3.307998 3.920703 4.755212 5.274622 6.229991 3.712315 3.382383 5.796111 0.000000 3.930894 2.766138 5.426165 2.390965 1.418630 4.218168 4.601182 4.092971 3.818624 3.898549 5.723359 6.729580 5.043224 3.204791 5.709461 1.417484 0.000000 4.754354 5.386035 2.787154 3.734246 4.215660 1.421632 6.098389 5.001751 6.284833 6.646084 3.382045 3.943304 5.101215 5.283374 3.496079 2.412225 2.798629 0.000000 3.399844 4.635348 3.938814 2.479485 3.761303 2.400004 4.763035 3.891861 5.283329 6.105607 4.144046 4.898219 3.747533 4.517264 4.849976 1.405374 2.457857 1.408921 0.000000 5.156406 3.930876 4.655655 3.691811 2.424777 3.750521 5.983485 5.174830 5.139147 4.738667 5.190504 6.063558 6.117119 4.248961 4.618596 2.443991 1.405989 2.432709 2.843921 0.000000 5.504113 5.124562 3.280863 4.225737 3.721924 2.479105 6.632817 5.569776 6.248872 6.089414 4.029669 4.668639 6.151478 5.194905 3.323085 2.819252 2.440113 1.413880 2.469500 1.410801 0.000000 3.194309 5.314878 4.161836 2.763181 4.657217 2.611006 4.699220 3.894234 5.737765 6.887617 4.187338 4.823436 3.074823 5.079894 5.340918 2.185057 3.455539 2.179504 1.093914 3.937615 3.457623 0.000000 6.042693 4.152329 5.342528 4.547841 2.623456 4.656671 6.701439 5.950082 5.466483 4.564291 5.930767 6.798950 7.111828 4.612794 5.001879 3.428129 2.157956 3.434349 3.937025 1.093318 2.185770 5.030748 0.000000 6.573086 6.052425 2.996465 5.319715 4.602548 2.736376 7.723703 6.560029 7.250957 6.859464 4.001102 4.402537 7.169045 6.106937 2.559448 3.913313 3.434059 2.184582 3.457443 2.180041 1.094139 4.356293 2.529670 0.000000 2.367118 4.429001 9.391920 3.326919 5.368571 7.838657 0.987286 3.371190 3.371043 5.777548 9.172576 10.136818 2.950693 4.422443 10.356729 4.716011 5.562140 6.906280 5.531843 6.937925 7.531332 5.320690 7.675239 8.624135 0.000000 2.308991 2.744319 7.739222 2.740084 3.675548 6.072681 2.962540 1.068070 3.418698 4.177553 8.201296 8.466841 3.691560 1.468782 8.390041 3.212580 3.628142 5.036900 4.065622 4.713199 5.331747 4.340841 5.342518 6.300282 3.741031 0.000000 2.848730 2.326076 8.846031 2.547027 3.372578 7.392273 1.613724 3.457963 1.030734 3.530842 8.745174 9.900745 4.188839 2.991855 9.493907 3.754110 4.027783 6.166204 5.004334 5.421898 6.362450 5.272492 5.926358 7.418963 2.355923 3.147801 0.000000 5.808041 2.274019 10.107778 4.996357 3.327933 8.863829 5.009202 5.618733 2.501945 0.992011 10.311144 11.393177 7.347809 3.408562 10.229584 5.432445 4.690498 7.461107 6.820280 5.615261 6.966765 7.533276 5.458804 7.764778 5.731472 4.703579 3.496553 0.000000 8.113274 8.969562 2.313284 7.029680 7.499928 3.519345 9.278235 8.834519 9.531585 10.073183 0.991775 3.340850 7.942641 9.238545 2.890003 5.982175 6.285172 4.144300 4.963175 5.652976 4.553853 5.088038 6.266814 4.379887 9.918025 9.009456 9.379886 10.786744 0.000000 7.400341 9.122299 2.300802 7.035029 8.109873 2.493705 9.030244 7.624743 9.906997 10.473724 3.140797 0.992436 6.960041 8.701130 3.587345 6.014910 6.692195 3.909325 4.632356 6.206273 4.866326 4.372084 7.042627 4.796109 9.607907 8.035372 9.571925 11.291468 3.903364 0.000000 C6H9O12P3 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 0 0 0 0 0 356.9782829999999 AuxInfo=1/0/N:21,20,19,18,17,16,11,12,15,9,10,14,7,8,13,6,5,4,3,2,1/E:(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,12.1,15.1,19.4,20.4,21.4/rA:30P4P4P4OOOOOOOOOO1O1O1C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s3;s1;s1;s2;s2;s3;s3;s1;s2;s3;s4;s5s16;s6;s16s18;s17;s18s20;s19;s20;s21;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4340104 0.1205591 0.1019068 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= 12246 NPrTT= 61191 LenC2= 9723 LenP2D= 29382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.47D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 238 238 239 239 239 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2157.84675478599 -2156.98439758419 0.862357201799 -2158.00812435199 -1.023726767793 -2156.29977025900 1.708354092983 -2158.89658417169 -2.596813912689 -2158.89553241823 0.001051753459 -2158.96231034192 -0.066777923689 -2158.96340348943 -0.001093147505 -2158.96399568490 -0.000592195469 -2158.96406130164 -0.000065616739 -2158.96407398640 -0.000012684764 -2158.96411014579 -0.000036159391 -2158.96410634656 0.000003799227 -2158.96411123839 -0.000004891831 -2158.96411116489 0.000000073502 -2158.96411129088 -0.000000125985 -2158.96411130351 -0.000000012635 -2158.96411130436 -0.000000000853 -2158.96411130448 -0.000000000119 -2158.96411130452 -0.000000000035 -2158.96411130 20 2.150934699735e+03 -9.775362380483e+03 3.128567066048e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428947. IVT= 212554 IEndB= 212554 NGot= 939524096 MDV= 431192162 LenX= 431192162 LenY= 431128217 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= 31878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516225643. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.59D-14 1.08D-09 XBig12= 3.92D+02 7.80D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.59D-14 1.08D-09 XBig12= 1.64D+02 2.89D+00. 90 vectors produced by pass 2 Test12= 1.59D-14 1.08D-09 XBig12= 6.87D-01 8.32D-02. 90 vectors produced by pass 3 Test12= 1.59D-14 1.08D-09 XBig12= 7.05D-04 2.04D-03. 86 vectors produced by pass 4 Test12= 1.59D-14 1.08D-09 XBig12= 2.60D-07 3.92D-05. 23 vectors produced by pass 5 Test12= 1.59D-14 1.08D-09 XBig12= 2.87D-11 3.90D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.08D-09 XBig12= 5.20D-15 9.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.76D-15 Solved reduced A of dimension 472 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.070 1.965 188.174 10.914 -2.112 110.734 382.060 7.987 403.585 35.368 -5.312 227.588 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2344.100S 2017-10-19T04:06:33.000+02:00 -76.57475 -76.56455 -76.56025 -18.84821 -18.84713 -18.84371 -18.83882 -18.83137 -18.82737 -18.82507 -18.81925 -18.81025 -18.79455 -18.79274 -18.78424 -10.01296 -10.00746 -10.00623 -9.94655 -9.94569 -9.94065 -6.54150 -6.53256 -6.52842 -4.75807 -4.75786 -4.75754 -4.74946 -4.74874 -4.74811 -4.74501 -4.74462 -4.74422 -1.04237 -1.02946 -1.02722 -0.99802 -0.98225 -0.98015 -0.97079 -0.96733 -0.96438 -0.93014 -0.92182 -0.91818 -0.81561 -0.72377 -0.71912 -0.65481 -0.64542 -0.62458 -0.59521 -0.57294 -0.54956 -0.54381 -0.53707 -0.52959 -0.52465 -0.49490 -0.48070 -0.47037 -0.44158 -0.43481 -0.43086 -0.42741 -0.41620 -0.40657 -0.39627 -0.39404 -0.38204 -0.38014 -0.37342 -0.36556 -0.36051 -0.35236 -0.34569 -0.33771 -0.33701 -0.33390 -0.32585 -0.32465 -0.31489 -0.31177 -0.30997 -0.30242 -0.29092 -0.28920 -0.28558 -0.28137 -0.28001 -0.27372 -0.25521 -0.23253 -0.11040 -0.09805 -0.09076 -0.07237 -0.05909 -0.04244 -0.02489 -0.02418 -0.00590 0.00040 0.00807 0.02777 0.02954 0.04300 0.04938 0.05472 0.05895 0.06384 0.07768 0.08233 0.10700 0.12676 0.13267 0.14963 0.16386 0.16474 0.20062 0.20453 0.21148 0.22951 0.24094 0.27187 0.29133 0.29865 0.31018 0.32419 0.32740 0.33280 0.33598 0.34469 0.35121 0.35454 0.35903 0.36233 0.37830 0.38079 0.39593 0.40531 0.41455 0.42062 0.42769 0.43305 0.43989 0.45526 0.46602 0.47455 0.49651 0.50381 0.52293 0.54550 0.55009 0.55979 0.56660 0.58048 0.58840 0.59060 0.59551 0.60648 0.61169 0.61525 0.62550 0.62816 0.64482 0.65733 0.66877 0.67585 0.68737 0.69147 0.69998 0.71421 0.72761 0.73371 0.74506 0.75649 0.76211 0.77354 0.77923 0.78854 0.79341 0.81023 0.81619 0.82019 0.83985 0.85604 0.88725 0.90135 0.90558 0.91621 0.93118 0.93368 0.95811 0.96718 0.97753 0.99590 1.04198 1.04645 1.06408 1.07732 1.09484 1.12283 1.18217 1.21164 1.27410 1.32237 1.33652 1.39886 1.45513 1.46443 1.48604 1.52157 1.56794 1.60450 1.60668 1.70096 1.72845 1.81745 4.56081 4.56333 4.57423 4.59057 4.59559 4.60291 4.63497 4.65008 4.71041 6.06141 6.09278 6.16735 22.21798 22.47883 22.54364 22.59465 22.65356 22.73768 41.35337 41.35622 41.39425 41.41898 41.42629 41.43379 41.44953 41.46100 41.46688 41.51390 41.52004 41.55871 166.39265 166.42990 166.50507 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 26 27 28 29 30 P P P O O O O O O O O O O O O C C C C C C H H H H H H H H H 1.388379 1.441773 1.379750 -0.572864 -0.493155 -0.581474 -0.776601 -0.643628 -0.692463 -0.652574 -0.643276 -0.653730 -0.557286 -0.676395 -0.575998 0.300857 0.228828 0.449036 -0.484528 -0.296550 -0.346923 0.296650 0.271641 0.297053 0.432555 0.442577 0.479157 0.417515 0.405075 0.416597 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 17 18 19 20 21 P P P O O O O O O O O O O O O C C C C C C 1.388379 1.441773 1.379750 -0.572864 -0.493155 -0.581474 -0.344046 -0.201051 -0.213306 -0.235060 -0.238201 -0.237133 -0.557286 -0.676395 -0.575998 0.300857 0.228828 0.449036 -0.187878 -0.024909 -0.049869 0.00000 -1.01333801e+00 2.57876717e-01 -1.36847150e+00 2.42070195e+02 1.96467956e+00 1.88174209e+02 1.09136518e+01 -2.11153074e+00 1.10734205e+02 -4.0318 -0.0014 -0.0003 0.0005 2.4390 5.5424 21.2951 28.6350 47.5079 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1732 28.6258 47.4797 53.7980 72.8982 93.4102 107.3645 127.6256 133.1232 149.8227 163.6284 173.1631 177.5445 190.9294 212.5139 215.9857 228.1676 238.1539 249.9257 265.5526 274.1602 296.8406 306.4920 310.2558 323.8844 332.5875 351.0781 365.3904 371.0156 381.0456 389.6728 409.1885 422.0776 459.3556 467.5817 500.0749 547.7438 588.3659 613.8691 633.4629 647.3009 654.4040 695.3190 700.1061 739.5235 766.8618 794.5748 814.8708 821.3817 828.6849 831.4970 856.7735 877.3196 947.8316 957.2289 972.9000 978.2201 986.2005 1007.1553 1007.9838 1074.5691 1085.0867 1098.4968 1113.5756 1137.8998 1174.1080 1250.7770 1264.5002 1335.2823 1372.5512 1374.2105 1421.8323 1475.6889 1590.1155 1609.0490 2345.3726 2890.0860 3163.7341 3173.5292 3183.6764 3577.5859 3586.1818 3589.0867 3645.5916 8.6703 7.9699 9.9082 10.2760 6.8203 11.1578 6.1786 3.1112 2.9591 6.1254 4.2135 4.5197 4.9196 4.6859 4.6364 2.3719 2.1633 2.3856 2.5424 3.6641 4.9426 7.4459 3.5134 3.6706 6.0443 3.1526 10.6609 7.0604 8.1250 7.7950 8.7567 8.4142 6.4396 4.3656 7.1826 9.6188 6.5811 9.7202 5.0580 10.4424 11.5682 8.9832 10.5958 3.8849 8.0849 9.9337 10.9614 10.2572 5.2122 2.0106 2.6860 1.3696 1.5293 3.2681 1.3555 3.0674 1.6862 1.1174 1.4033 1.3096 1.5283 4.1788 3.7708 3.2705 1.7891 1.6713 1.8214 3.1581 1.1263 1.4971 2.9485 3.9432 2.9768 8.4507 7.3351 1.0795 1.0733 1.0904 1.0940 1.0970 1.0659 1.0660 1.0665 1.0668 0.0023 0.0038 0.0132 0.0175 0.0214 0.0574 0.0420 0.0299 0.0309 0.0810 0.0665 0.0798 0.0914 0.1006 0.1234 0.0652 0.0664 0.0797 0.0936 0.1522 0.2189 0.3866 0.1945 0.2082 0.3736 0.2055 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