Gaussian 09 GINC-KIMIK2034 CBGUSER 000289907 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 152.10909999999996 0 1 AuxInfo=1/0/N:10,11,7,9,12,5,4,6,8,3,2,1/CRV:5.2,10.1/rA:24ONN1CCCCCCCCC2HHHHHHHHHHHH/rB:s1;;;;s2s4;s4s5;s1s4;s5s6;s5;s8s10;s2s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10771.inp" -scrdir="/scratch/" chk=000289907.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 000289907 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 2 8 6 12 12 6 7 8 13 7 9 10 14 9 15 16 17 11 18 19 20 11 21 22 23 24 1.4146 1.4812 1.508 1.4108 1.1581 1.5647 1.536 1.5446 1.1031 1.5473 1.5525 1.5434 1.1074 1.5477 1.1101 1.1002 1.1021 1.533 1.1081 1.1014 1.106 1.5403 1.1058 1.1085 1.1109 1.1071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 A51 A52 2 1 1 6 6 6 6 7 7 8 7 7 7 9 9 10 2 2 2 4 4 9 4 4 4 5 5 16 1 1 1 4 4 11 5 5 5 6 6 19 5 5 5 11 11 21 8 8 8 10 10 23 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 6 12 12 7 8 13 8 13 13 9 10 14 10 14 14 4 9 15 9 15 15 5 16 17 16 17 17 4 11 18 11 18 18 6 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 111.0299 107.8385 107.8203 112.4922 104.0766 102.2012 113.1864 111.0888 113.2389 112.2486 103.342 109.2544 112.049 111.2318 110.8078 110.0027 105.6146 109.5903 111.35 105.1942 113.2629 111.4837 100.8966 113.0941 111.5712 112.9709 111.8498 106.5741 106.8495 105.8333 103.295 114.6888 113.2587 111.8186 105.6428 111.1473 111.8106 110.5466 111.4777 106.3036 113.7432 109.5984 109.3198 108.9643 109.0857 105.8258 114.7699 108.1082 108.779 108.9241 109.7864 106.1098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 2 2 12 12 3 3 13 13 -1 -2 187.1033 estimate D2E/DX2|estimate D2E/DX2 178.7734 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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 8 8 2 2 2 1 1 1 12 12 12 7 7 7 8 8 8 13 13 13 6 6 6 8 8 8 13 13 13 6 6 6 7 7 7 13 13 13 9 9 9 10 10 10 14 14 14 7 7 7 10 10 10 14 14 14 7 7 7 9 9 9 14 14 14 2 2 2 4 4 4 15 15 15 1 1 1 4 4 4 18 18 18 5 5 5 21 21 21 22 22 22 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 2 2 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 6 12 4 11 18 4 9 15 4 9 15 2 9 15 2 9 15 2 9 15 5 16 17 5 16 17 5 16 17 1 11 18 1 11 18 1 11 18 4 16 17 4 16 17 4 16 17 6 19 20 6 19 20 6 19 20 11 21 22 11 21 22 11 21 22 5 19 20 5 19 20 5 19 20 10 23 24 10 23 24 10 23 24 8 23 24 8 23 24 8 23 24 9.497 -112.2101 7.2392 -115.4123 126.9436 -22.1273 90.7228 -145.4633 96.6366 -150.5133 -26.6994 140.9473 25.0566 -96.9381 25.2418 -90.6488 147.3565 -95.6909 148.4185 26.4238 -42.6749 -163.615 76.2497 66.6077 -54.3323 -174.4676 -166.0025 73.0574 -47.0779 -19.8654 97.0701 -132.9263 -130.3582 -13.4226 116.5809 101.7141 -141.3504 -11.3468 44.2201 165.2473 -74.5031 -74.2749 46.7524 167.002 163.5576 -75.4152 44.8344 -28.9918 90.9485 -150.4311 88.1201 -151.9395 -33.3191 -149.1812 -29.2408 89.3796 27.1345 -95.1062 149.3256 -86.3152 151.4441 35.8759 150.5236 28.2829 -87.2853 -110.5626 129.103 11.0918 2.5605 -117.7739 124.2149 125.7018 5.3675 -112.6437 81.7301 -40.0513 -154.8569 -35.7846 -157.566 87.6284 -166.4916 71.727 -43.0786 28.2572 149.5937 -94.616 150.8473 -87.8162 27.974 -94.0631 27.2734 143.0637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23724 LenC2= 4513 LenP2D= 16433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.54D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00314 0.00466 0.00986 0.01331 0.01724 0.02109 0.02721 0.03128 0.03603 0.03741 0.03890 0.04085 0.04464 0.04635 0.04779 0.04825 0.04937 0.05094 0.05208 0.05300 0.05457 0.06282 0.06369 0.06391 0.06565 0.06940 0.07234 0.07639 0.07818 0.08169 0.08274 0.08766 0.09304 0.09830 0.10439 0.11440 0.13246 0.15946 0.17099 0.18564 0.22326 0.23204 0.24663 0.25542 0.26317 0.26579 0.27483 0.27951 0.28969 0.29038 0.30679 0.32525 0.32701 0.32768 0.32839 0.32879 0.32921 0.33044 0.33061 0.33348 0.33456 0.33522 0.33674 0.33888 0.46173 1.25205 RFO step: Lambda=-4.49348366D-06. 1 2 3 0.00105367 0.00000161 0.00000000 0.00003735 0.00003733 0.00003733 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 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.83182 2.89044 2.81814 2.57749 2.27077 2.96204 2.92157 2.95777 2.08219 2.93839 2.95468 2.95664 2.08693 2.94796 2.08334 2.08618 2.09028 2.89891 2.08816 2.08825 2.08395 2.93777 2.09092 2.08801 2.08871 2.09361 1.86221 1.82789 1.95793 2.07860 1.80114 1.79041 1.96413 1.95091 1.99984 1.94194 1.77973 1.90728 1.96158 1.97498 1.92843 1.90980 1.83754 1.96297 1.88660 1.82466 1.97370 1.97462 1.75607 1.98001 1.92384 1.97907 1.94438 1.87976 1.86415 1.84081 1.86002 1.97700 1.95132 1.96022 1.85092 1.92248 1.96540 1.91379 1.93013 1.88119 1.96776 1.91462 1.90696 1.89486 1.91288 1.86386 1.95793 1.90656 1.87901 1.92898 1.93066 1.85728 3.25026 3.11595 0.54205 -1.73654 -0.20277 -2.31095 1.88549 -0.66964 1.30696 -2.78366 1.53600 -2.77059 -0.57802 2.55696 0.48525 -1.67015 0.52743 -1.54428 2.58351 -1.56115 2.65033 0.49493 -0.80439 -2.92388 1.24979 1.10765 -1.01185 -3.12135 -2.94583 1.21786 -0.89165 -0.19413 1.82477 -2.22245 -2.11301 -0.09410 2.14186 1.90982 -2.35445 -0.11849 0.80767 2.92783 -1.23135 -1.28680 0.83336 2.95736 2.87271 -1.29031 0.83369 -0.51116 1.55839 -2.62434 1.53514 -2.67850 -0.57804 -2.59970 -0.53015 1.57031 0.42532 -1.68863 2.55683 -1.54460 2.62464 0.58691 2.57997 0.46602 -1.57170 -1.96527 2.24263 0.17050 0.01923 -2.05605 2.15500 2.17404 0.09876 -1.97338 1.22436 -0.92076 -2.93073 -0.80835 -2.95347 1.31975 -3.03969 1.09838 -0.91160 0.62968 2.76209 -1.46867 2.75484 -1.39594 0.65649 -1.49849 0.63392 2.68634 -0.00102 0.00041 -0.00007 -0.00009 0.00045 -0.00007 0.00005 -0.00007 -0.00004 -0.00005 0.00002 -0.00001 -0.00003 0.00013 -0.00009 0.00009 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00016 0.00002 -0.00003 -0.00005 -0.00003 0.00004 0.00024 0.00015 -0.00042 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00010 0.00003 0.00001 0.00000 0.00003 0.00002 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00017 0.00017 0.00003 0.00002 -0.00002 -0.00003 -0.00002 0.00004 0.00004 -0.00004 -0.00004 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00002 0.00044 0.00000 0.00000 0.00026 0.00006 0.00003 -0.00004 -0.00006 -0.00010 -0.00005 0.00004 0.00000 0.00005 -0.00003 -0.00002 -0.00006 -0.00004 -0.00002 -0.00007 -0.00001 0.00000 -0.00005 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00008 0.00003 0.00000 -0.00009 0.00002 -0.00001 -0.00008 0.00003 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00006 0.00000 -0.00004 0.00005 -0.00001 -0.00005 0.00004 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00009 0.00008 0.00010 -0.00001 -0.00003 0.00000 0.00004 0.00003 0.00005 -0.00007 -0.00004 -0.00008 0.00002 0.00005 0.00002 0.00005 0.00008 0.00005 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00097 -0.00049 0.00076 0.00100 -0.00014 -0.00012 0.00000 -0.00008 0.00000 0.00007 -0.00010 -0.00012 -0.00002 0.00019 -0.00015 0.00009 0.00002 0.00020 -0.00006 0.00003 0.00004 0.00024 0.00001 0.00007 0.00001 -0.00003 0.00040 0.00119 -0.00064 -0.00161 0.00003 0.00012 0.00000 -0.00011 -0.00023 0.00022 0.00005 -0.00002 -0.00002 -0.00016 0.00010 0.00004 -0.00025 0.00028 0.00006 0.00021 -0.00020 -0.00010 0.00024 -0.00034 0.00017 -0.00010 0.00022 -0.00013 0.00012 0.00082 -0.00050 0.00028 -0.00001 -0.00068 -0.00009 0.00006 0.00005 0.00022 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2.08817 2.08824 2.08397 2.93841 2.09099 2.08797 2.08858 2.09351 1.86300 1.82921 1.95799 2.07514 1.80150 1.79084 1.96421 1.95029 1.99959 1.94201 1.77983 1.90692 1.96160 1.97534 1.92859 1.90956 1.83677 1.96328 1.88587 1.82444 1.97442 1.97527 1.75635 1.97958 1.92390 1.97929 1.94454 1.87951 1.86331 1.84130 1.86060 1.97744 1.95074 1.96018 1.85097 1.92232 1.96651 1.91305 1.92948 1.88153 1.96793 1.91448 1.90739 1.89467 1.91240 1.86408 1.95817 1.90603 1.87956 1.92825 1.93073 1.85773 3.25407 3.11649 0.54057 -1.73463 -0.20111 -2.30962 1.88634 -0.66848 1.30757 -2.78253 1.53586 -2.77127 -0.57819 2.55609 0.48448 -1.67201 0.52694 -1.54467 2.58203 -1.56202 2.64955 0.49306 -0.80380 -2.92352 1.25073 1.10868 -1.01104 -3.11998 -2.94545 1.21801 -0.89092 -0.19522 1.82399 -2.22342 -2.11450 -0.09528 2.14049 1.90912 -2.35485 -0.11908 0.80728 2.92721 -1.23203 -1.28749 0.83243 2.95638 2.87257 -1.29068 0.83326 -0.51122 1.55739 -2.62428 1.53488 -2.67970 -0.57819 -2.59990 -0.53130 1.57022 0.42583 -1.68788 2.55715 -1.54420 2.62528 0.58712 2.58010 0.46640 -1.57176 -1.96389 2.24457 0.17288 0.01972 -2.05501 2.15649 2.17565 0.10092 -1.97077 1.22548 -0.91848 -2.92901 -0.80675 -2.95071 1.32195 -3.03762 1.10160 -0.90892 0.62844 2.75981 -1.47081 2.75339 -1.39843 0.65413 -1.50005 0.63132 2.68388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001018 0.000115 0.004650 0.001054 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.322218e-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 1 1 2 2 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 2 8 6 12 12 6 7 8 13 7 9 10 14 9 15 16 17 11 18 19 20 11 21 22 23 24 1.4985 1.5296 1.4913 1.3639 1.2016 1.5674 1.546 1.5652 1.1018 1.5549 1.5636 1.5646 1.1044 1.56 1.1025 1.104 1.1061 1.534 1.105 1.1051 1.1028 1.5546 1.1065 1.1049 1.1053 1.1079 -DE/DX = -0.001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 A46 A47 A48 A49 A50 A51 A52 2 1 1 6 6 6 6 7 7 8 7 7 7 9 9 10 2 2 2 4 4 9 4 4 4 5 5 16 1 1 1 4 4 11 5 5 5 6 6 19 5 5 5 11 11 21 8 8 8 10 10 23 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 6 12 12 7 8 13 8 13 13 9 10 14 10 14 14 4 9 15 9 15 15 5 16 17 16 17 17 4 11 18 11 18 18 6 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 106.697 104.7303 112.1813 119.0953 103.1975 102.5831 112.5361 111.7788 114.5822 111.2648 101.9709 109.2793 112.3903 113.1583 110.4911 109.4236 105.2834 112.4698 108.094 104.5451 113.0849 113.1372 100.6151 113.4463 110.2281 113.3926 111.4049 107.7022 106.8078 105.4709 106.5713 113.2739 111.8024 112.3126 106.0498 110.15 112.6091 109.6521 110.5883 107.7843 112.7444 109.6997 109.2606 108.5677 109.6002 106.7912 112.1811 109.2376 107.6595 110.5225 110.6187 106.4143 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 2 12 3 13 -1 186.2259 -DE/DX|=|0.0004 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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 8 8 2 2 2 1 1 1 12 12 12 7 7 7 8 8 8 13 13 13 6 6 6 8 8 8 13 13 13 6 6 6 7 7 7 13 13 13 9 9 9 10 10 10 14 14 14 7 7 7 10 10 10 14 14 14 7 7 7 9 9 9 14 14 14 2 2 2 4 4 4 15 15 15 1 1 1 4 4 4 18 18 18 5 5 5 21 21 21 22 22 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 2 2 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 6 12 4 11 18 4 9 15 4 9 15 2 9 15 2 9 15 2 9 15 5 16 17 5 16 17 5 16 17 1 11 18 1 11 18 1 11 18 4 16 17 4 16 17 4 16 17 6 19 20 6 19 20 6 19 20 11 21 22 11 21 22 11 21 22 5 19 20 5 19 20 5 19 20 10 23 24 10 23 24 10 23 24 8 23 24 8 23 24 8 23 31.0572 -99.4967 -11.6181 -132.4075 108.0305 -38.3673 74.8835 -159.4918 88.0062 -158.743 -33.1183 146.503 27.8028 -95.6925 30.2195 -88.4807 148.0241 -89.447 151.8528 28.3575 -46.088 -167.5262 71.6078 63.4637 -57.9745 -178.8404 -168.7835 69.7783 -51.0877 -11.1231 104.5518 -127.3369 -121.0665 -5.3917 122.7197 109.4249 -134.9003 -6.789 46.2761 167.7523 -70.5514 -73.7281 47.7481 169.4443 164.5944 -73.9293 47.7669 -29.2872 89.2891 -150.3635 87.9571 -153.4667 -33.1193 -148.9516 -30.3754 89.972 24.3692 -96.7511 146.4958 -88.4991 150.3806 33.6275 147.8214 26.701 -90.052 -112.6018 128.4933 9.7688 1.1018 -117.8031 123.4724 124.5632 5.6583 -113.0662 70.1505 -52.7556 -167.9185 -46.3151 -169.2212 75.6158 -174.1616 62.9323 -52.2307 36.0781 158.256 -84.1488 157.8408 -79.9813 37.6139 -85.8571 36.3208 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:10,11,7,9,12,5,4,6,8,3,2,1/CRV:5.2,10.1/rA:24ONN1CCCCCCCCC2HHHHHHHHHHHH/rB:s1;;;;s2s4;s4s5;s1s4;s5s6;s5;s8s10;s2s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.414578 0.000000 3.305893 2.563898 0.000000 2.430242 2.448001 4.221465 0.000000 3.528673 3.443230 5.848016 2.377434 0.000000 2.362629 1.507996 3.473201 1.564737 2.470098 0.000000 3.616427 3.631143 5.653296 1.536019 1.547338 2.444768 0.000000 1.481166 2.387183 4.288188 1.544638 2.886488 2.419903 2.540205 0.000000 3.168895 2.496926 4.783800 2.472515 1.552465 1.547729 2.431682 3.136364 0.000000 3.175320 3.623570 6.138926 2.951895 1.543417 3.247279 2.520210 2.588716 2.554944 0.000000 2.404822 3.374013 5.610968 2.591202 2.582449 3.336509 2.757796 1.533050 3.354065 1.540296 0.000000 2.283170 1.410797 1.158096 3.243376 4.724410 2.427378 4.633424 3.282263 3.704299 4.987228 4.536201 0.000000 3.059299 3.035322 4.141299 1.103055 3.383667 2.241485 2.216556 2.211981 3.409088 4.009298 3.460833 3.387600 0.000000 4.615301 4.450268 6.829963 3.372889 1.107437 3.395240 2.215225 3.966399 2.204097 2.185839 3.476961 5.722076 4.286927 0.000000 3.267586 2.173751 3.312268 2.247822 3.276398 1.110074 3.045629 3.367408 2.210472 4.282556 4.406239 2.524204 2.481393 4.027574 0.000000 4.118194 4.442530 6.430638 2.212600 2.221156 3.433503 1.100225 2.787053 3.423370 2.702821 2.698050 5.427937 2.688339 2.698121 4.077836 0.000000 4.483819 4.235990 6.008527 2.195140 2.208647 2.829332 1.102067 3.507511 2.804485 3.486740 3.859426 5.081419 2.512027 2.498597 3.046165 1.765447 0.000000 2.043676 3.106717 4.442494 2.228354 3.909743 3.293295 3.289630 1.108099 4.205671 3.538582 2.200201 3.631743 2.408305 4.957097 4.082565 3.294524 4.178791 0.000000 4.182585 3.298975 5.263503 3.207994 2.203819 2.192024 2.948678 4.140908 1.101354 3.467952 4.396278 4.298412 3.968419 2.400340 2.342816 3.984173 2.915756 5.170684 0.000000 3.147865 2.500222 4.848906 3.266480 2.215674 2.207293 3.375618 3.502259 1.105982 2.649027 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AuxInfo=1/0/N:10,11,7,9,12,5,4,6,8,3,2,1/CRV:5.2,10.1/rA:24ONN1CCCCCCCCC2HHHHHHHHHHHH/rB:s1;;;;s2s4;s4s5;s1s4;s5s6;s5;s8s10;s2s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.498535 0.000000 3.437697 2.561653 0.000000 2.484727 2.431699 4.192114 0.000000 3.402365 3.509080 5.932745 2.386143 0.000000 2.367705 1.491295 3.565756 1.567446 2.495390 0.000000 3.610628 3.646745 5.660804 1.546028 1.554929 2.440003 0.000000 1.529554 2.429449 4.226115 1.565185 2.878703 2.444513 2.575971 0.000000 3.030279 2.536895 4.928081 2.473590 1.563550 1.559993 2.423021 3.127662 0.000000 3.033135 3.766151 6.215803 2.963908 1.564587 3.313011 2.544061 2.563348 2.610892 0.000000 2.438156 3.566783 5.653687 2.588537 2.597204 3.423980 2.748326 1.534038 3.427169 1.554599 0.000000 2.376821 1.363948 1.201638 3.189725 4.761133 2.462211 4.611681 3.220105 3.777254 5.039464 4.588804 0.000000 3.161076 2.958857 4.029205 1.101846 3.404675 2.234908 2.240883 2.216938 3.420156 4.012205 3.419474 3.269988 0.000000 4.469214 4.507477 6.932020 3.384208 1.104357 3.412673 2.223875 3.957761 2.207535 2.194706 3.476123 5.766589 4.319674 0.000000 3.308867 2.112013 3.447086 2.242188 3.301038 1.102456 3.021940 3.386638 2.236190 4.341367 4.469956 2.580924 2.472624 4.049863 0.000000 4.163752 4.492330 6.413416 2.228703 2.235975 3.444289 1.103957 2.856821 3.430172 2.737623 2.682487 5.403564 2.701778 2.706170 4.054977 0.000000 4.459698 4.175363 5.983148 2.190041 2.212856 2.762956 1.106126 3.535874 2.750063 3.515477 3.853519 5.016374 2.543970 2.520034 2.952014 1.784613 0.000000 2.127127 3.049559 4.201254 2.226110 3.919068 3.265810 3.347322 1.105005 4.178452 3.535439 2.204869 3.429398 2.378316 4.974649 4.042432 3.412598 4.231950 0.000000 4.067355 3.320456 5.455123 3.203879 2.203684 2.194136 2.913580 4.135785 1.105055 3.516684 4.453213 4.398713 3.982744 2.393183 2.367151 3.953587 2.821787 5.145746 0.000000 2.927197 2.549484 4.995176 3.252337 2.233059 2.204450 3.373169 3.469117 1.102777 2.725305 3.626850 3.845740 4.236523 2.782416 2.929611 4.283765 3.828719 4.527456 1.783727 0.000000 4.082607 4.871583 7.306692 3.848014 2.199845 4.338048 3.099368 3.472514 3.502928 1.106467 2.176349 6.136565 4.831103 2.354481 5.317971 2.976810 3.990718 4.323037 4.250254 3.627833 0.000000 2.931766 3.658855 6.150804 3.589083 2.193014 3.518798 3.429437 3.026506 2.670064 1.104927 2.188624 4.974739 4.671631 2.729066 4.562927 3.794037 4.328945 4.014854 3.591857 2.321140 1.775245 0.000000 2.592046 3.977701 5.918086 3.526755 3.523557 4.191702 3.845844 2.166170 4.193938 2.200737 1.105298 4.919018 4.298794 4.349118 5.266616 3.759484 4.948720 2.556391 5.267168 4.139517 2.656735 2.401561 0.000000 3.394249 4.449100 6.366073 2.936095 3.058243 4.112818 2.809748 2.147521 4.165697 2.203911 1.107891 5.363894 3.554822 3.780489 5.063171 2.304928 3.865367 2.465774 5.090314 4.544400 2.393488 3.075476 1.772336 0.000000 1.9302541 0.7839577 0.7003280 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23724 LenC2= 4509 LenP2D= 16393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.60D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -533.848001175782 -533.792059132259 0.055942043524 -534.014714211447 -0.222655079188 -534.039279533729 -0.024565322282 -534.077688016606 -0.038408482877 -534.079273226619 -0.001585210013 -534.079379321475 -0.000106094856 -534.079387179401 -0.000007857926 -534.079388018796 -0.000000839394 -534.079293800912 0.000094217884 -534.079294045538 -0.000000244626 -534.079293983726 0.000000061812 -534.079294085346 -0.000000101621 -534.079294105664 -0.000000020318 -534.079294106010 -0.000000000346 -534.079294106055 -0.000000000045 -534.079294106044 0.000000000011 -534.079294106 17 5.319051133129e+02 -2.720094760109e+03 9.159585373936e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.45631499e+00 4.88340458e-01 2.23333152e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004385521 -0.038043283 -0.022268797 -0.041419503 0.035714401 0.029781961 -0.082828779 -0.003176878 0.035944143 -0.002417810 0.001676231 0.007452603 0.005442201 0.007736174 -0.001758873 0.002406424 0.007352830 -0.005568700 0.003323598 0.003040029 -0.000290388 0.004889655 -0.011073467 0.005354278 0.004556134 0.005347890 -0.003573044 0.002696928 0.000577255 -0.011703077 0.005914194 -0.011583964 0.000849889 0.091215128 0.007834046 -0.044983258 -0.002097791 -0.000890051 -0.001660295 -0.001025006 -0.001660556 -0.000110965 -0.002143972 -0.007396816 -0.003489732 0.001745299 -0.002776696 0.000240416 -0.001964226 0.002638068 0.000928629 0.005366736 0.002332933 0.001344190 0.000953152 0.002376803 0.002355538 -0.000918929 -0.000867470 0.002804035 0.000513328 -0.001129262 0.000297007 0.001320481 0.001287450 0.001198232 0.000496950 0.000617037 0.004840610 -0.000409712 0.000067294 0.002015597 0.091215128 0.018792038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -534.094709688670 -534.094963531252 -0.000253842582 -534.094883368793 0.000080162459 -534.094973768073 -0.000090399279 -534.094976990897 -0.000003222824 -534.094862515845 0.000114475052 -534.094862701686 -0.000000185841 -534.094862726454 -0.000000024768 -534.094862783267 -0.000000056813 -534.094862795742 -0.000000012475 -534.094862796958 -0.000000001216 -534.094862797073 -0.000000000115 -534.094862797083 -0.000000000010 -534.094862797080 0.000000000004 -534.094862797 14 5.314266317775e+02 -2.709436275238e+03 9.109408903769e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809957 -14.091833 -14.010808 -9.965814 -9.964907 -9.964366 -9.930598 -9.917774 -9.913645 -9.910611 -9.908142 -9.903453 -0.995291 -0.846228 -0.808176 -0.796388 -0.704274 -0.694492 -0.661960 -0.596646 -0.570792 -0.535963 -0.520839 -0.489446 -0.475740 -0.441491 -0.426238 -0.414504 -0.391024 -0.380340 -0.361229 -0.356340 -0.347505 -0.334389 -0.320672 -0.314908 -0.310194 -0.301254 -0.296067 -0.288916 -0.287616 -0.277966 -0.248064 -0.207223 -0.059548 0.004655 0.020162 0.053067 0.058251 0.076658 0.087597 0.096103 0.099766 0.107158 0.111352 0.122100 0.127532 0.136497 0.142052 0.143844 0.153071 0.169275 0.173884 0.183480 0.199583 0.216531 0.217794 0.228083 0.236723 0.260633 0.264031 0.276761 0.278438 0.285822 0.298227 0.303584 0.319272 0.329086 0.336376 0.353386 0.369246 0.377994 0.387723 0.397953 0.404250 0.411451 0.429632 0.433797 0.444648 0.452029 0.466746 0.493822 0.497157 0.517287 0.525024 0.535338 0.547153 0.573286 0.602977 0.629492 0.648375 0.673184 0.714362 0.768318 0.788380 0.833171 0.855700 0.872238 0.901111 0.911933 0.928640 0.972863 0.987882 0.997055 1.032810 1.040960 1.055527 1.074343 1.114333 1.134690 1.155223 1.184438 1.190197 1.210672 1.253725 1.285484 1.320878 1.370980 1.434923 1.488658 1.525891 1.736831 22.394751 22.487149 22.537206 22.572951 22.607427 22.637662 22.649158 22.663062 22.689144 31.441574 31.489844 41.498083 29.117773 22.047921 22.048598 15.958987 15.957966 15.949682 15.957136 15.959344 15.956979 15.957035 15.956777 15.958161 2.241572 2.255318 2.042082 1.568285 1.533517 1.537757 1.495271 1.545372 1.410566 1.547102 1.558677 1.283128 1.067623 1.198389 1.268220 1.226790 1.277434 1.292315 1.304410 1.168089 1.239967 1.320771 1.264316 1.818357 1.552479 1.837234 1.630659 1.321515 1.454834 1.437259 2.036678 2.150972 2.488302 1.862006 2.066730 2.034658 1.583645 1.583849 1.290295 1.272657 1.172021 1.211086 1.277729 1.385652 1.501056 1.476973 1.181339 1.370871 1.358101 1.415721 1.437882 1.679731 1.542843 1.467826 1.558039 1.668010 1.424163 1.144319 1.376832 1.415134 1.314252 1.462890 1.387558 1.723086 1.796703 1.871492 1.772252 1.487680 2.023053 1.410204 1.854835 2.614049 2.231640 2.266098 2.651491 1.913691 1.716940 2.296662 1.968972 1.908603 1.979702 1.864760 1.604824 2.069996 1.708286 1.853032 1.857419 1.965935 1.976010 1.757061 1.982438 2.398876 3.197165 2.525561 3.036414 2.898662 3.065291 2.909098 3.026167 3.201814 3.036568 3.087272 2.935286 3.003649 3.135618 2.987564 2.798894 2.796714 2.787602 2.751559 2.792648 2.781074 2.998176 3.234600 3.484390 3.109241 3.355264 3.510353 3.191797 5.071669 57.421038 57.409407 57.414873 57.413782 57.398597 57.404102 57.387605 57.379527 57.369322 80.069714 80.060245 105.843077 5.314266317775D+02 PT795.700S 2018-04-13T00:52:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N C C C C C C C C C H H H H H H H H H H H H -0.223457 0.002080 -0.016304 -0.258107 -0.096992 -0.211531 -0.481997 -0.090160 -0.505873 -0.461526 -0.448010 -0.101259 0.276997 0.234023 0.291975 0.225794 0.231812 0.243718 0.241646 0.245040 0.221212 0.224934 0.243717 0.212265 0.00000 -9.96437 -9.93060 -9.91777 -9.91365 -9.91061 -9.90814 -9.90345 -0.99529 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13273 0.85890 0.97811 0.95029 1.10115 1.01836 1.17945 0.31582 0.29371 0.39345 1.15961 0.83054 0.86812 0.73118 0.93775 0.86614 1.13525 0.04192 0.12952 0.29525 1.16047 0.82961 0.95392 0.75804 0.99297 0.78160 0.92234 0.19112 0.21664 0.24361 1.17436 0.81405 0.72607 0.58845 0.86524 0.83500 0.91450 0.07086 0.02074 0.22698 1.17437 0.81414 0.72462 0.57318 0.87900 0.87268 0.84730 0.11290 0.09784 0.00251 1.17444 0.81399 0.73893 0.59877 0.82113 0.87207 0.87707 0.07329 0.13436 0.10508 1.17430 0.81417 0.72302 0.65194 0.87022 0.91081 0.87644 0.13574 0.22990 0.10149 1.17453 0.81395 0.74677 0.59015 0.77658 0.92033 0.82380 0.05455 0.12224 0.05687 1.17431 0.81416 0.72451 0.64726 0.85257 0.90846 0.89786 0.07138 0.21089 0.18741 1.17431 0.81424 0.72340 0.63941 0.92040 0.84057 0.89244 0.18218 0.06214 0.18925 1.17428 0.81419 0.72550 0.63418 0.87489 0.89663 0.89446 0.13681 0.15108 0.14413 1.17447 0.81411 0.78233 0.24209 0.89932 0.83069 0.83007 0.10766 0.21387 0.19724 0.51784 0.20875 0.51932 0.25060 0.51514 0.19439 0.51469 0.26158 0.51427 0.25897 0.51792 0.24592 0.51489 0.25277 0.51050 0.24403 0.51569 0.27308 0.51390 0.25755 0.51067 0.25095 0.51226 0.27985 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N C C C C C C C C C H H H H H H H H H H H H -0.221983 0.004701 -0.050313 -0.236249 -0.098530 -0.209129 -0.488027 -0.079771 -0.488806 -0.438343 -0.446156 -0.091847 0.273410 0.230083 0.290465 0.223730 0.226754 0.236165 0.232340 0.245472 0.211221 0.228550 0.238374 0.207888 0.00000 2.45691464e+00 4.98482551e-01 2.04556439e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2449 1.2670 0.5199 6.3933 -88.0058 -66.6954 -71.6629 -3.1384 3.9959 -0.1069 -12.5511 8.7593 3.7918 -3.1384 3.9959 -0.1069 67.2872 -2.4856 -9.2901 -2.4724 3.1918 -27.3399 4.1388 -0.3935 1.0384 -1.6860 -1784.2401 -513.1647 -397.1935 -35.6069 229.4499 -16.9187 -9.6776 137.6188 -11.8402 -331.3191 -349.4424 -151.9615 2.1019 38.3626 -9.1121 0 -534.0948628 3.223E-9 2.859E-4 -9.3314282,6.512341,2.8190872,-2.3333365,2.970851,-0.0795042 C01 [X(C9H12N2O1)] 2.4569146 0.4984826 0.2045564 @ -0.000790627 0.001133163 0.000009319 0.000465785 -0.001272129 -0.000580767 -0.000490771 -0.000051418 0.000028979 -0.000219448 -0.000036732 -0.000039932 0.000034373 0.000036617 0.000103460 -0.000224261 0.000330335 0.000294900 -0.000019989 -0.000008886 -0.000175853 0.000299405 -0.000225352 0.000090174 0.000221283 0.000031065 -0.000251469 0.000048339 0.000219099 -0.000144641 0.000020795 -0.000243846 0.000174564 0.000756439 0.000220390 0.000259138 0.000005859 -0.000005982 -0.000041117 -0.000013563 -0.000033094 0.000005452 -0.000093178 -0.000124989 -0.000075484 0.000045583 -0.000077058 0.000050799 0.000005871 0.000009138 0.000041248 0.000079087 0.000022982 0.000079586 -0.000007587 -0.000007855 0.000116431 -0.000099488 0.000007194 0.000059360 0.000033139 -0.000000741 0.000036768 -0.000009503 -0.000034304 0.000030796 -0.000032100 0.000100577 -0.000036701 -0.000015443 0.000011827 -0.000035011 152.10909999999996 AuxInfo=1/0/N:10,11,7,9,12,5,4,6,8,3,2,1/CRV:5.2,10.1/rA:24ONN1CCCCCCCCC2HHHHHHHHHHHH/rB:s1;;;;s2s4;s4s5;s1s4;s5s6;s5;s8s10;s2s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000289907 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:10,11,7,9,12,5,4,6,8,3,2,1/CRV:5.2,10.1/rA:24ONN1CCCCCCCCC2HHHHHHHHHHHH/rB:s1;;;;s2s4;s4s5;s1s4;s5s6;s5;s8s10;s2s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11217.inp" -scrdir="/scratch/" chk=000289907-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 000289907 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001237 0.000297 0.020591 0.005686 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.152968e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 732.9739123917 144 336 144 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:10,11,7,9,12,5,4,6,8,3,2,1/CRV:5.2,10.1/rA:24ONN1CCCCCCCCC2HHHHHHHHHHHH/rB:s1;;;;s2s4;s4s5;s1s4;s5s6;s5;s8s10;s2s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.498534 0.000000 3.437697 2.561653 0.000000 2.484727 2.431699 4.192114 0.000000 3.402365 3.509080 5.932745 2.386143 0.000000 2.367705 1.491296 3.565756 1.567445 2.495389 0.000000 3.610629 3.646745 5.660804 1.546028 1.554929 2.440003 0.000000 1.529554 2.429449 4.226115 1.565185 2.878703 2.444513 2.575971 0.000000 3.030279 2.536895 4.928081 2.473590 1.563550 1.559993 2.423021 3.127662 0.000000 3.033135 3.766151 6.215802 2.963907 1.564586 3.313010 2.544060 2.563348 2.610892 0.000000 2.438156 3.566782 5.653686 2.588537 2.597204 3.423980 2.748325 1.534038 3.427168 1.554598 0.000000 2.376820 1.363948 1.201638 3.189725 4.761132 2.462211 4.611681 3.220105 3.777254 5.039464 4.588803 0.000000 3.161076 2.958857 4.029205 1.101845 3.404674 2.234907 2.240883 2.216939 3.420155 4.012204 3.419473 3.269988 0.000000 4.469215 4.507478 6.932020 3.384208 1.104358 3.412673 2.223874 3.957761 2.207535 2.194706 3.476123 5.766589 4.319674 0.000000 3.308867 2.112014 3.447085 2.242188 3.301039 1.102456 3.021940 3.386638 2.236190 4.341367 4.469956 2.580924 2.472623 4.049864 0.000000 4.163753 4.492331 6.413417 2.228703 2.235976 3.444289 1.103957 2.856821 3.430173 2.737623 2.682487 5.403565 2.701778 2.706170 4.054977 0.000000 4.459699 4.175364 5.983148 2.190042 2.212857 2.762956 1.106127 3.535875 2.750064 3.515477 3.853520 5.016375 2.543970 2.520034 2.952014 1.784614 0.000000 2.127127 3.049558 4.201253 2.226109 3.919067 3.265810 3.347322 1.105005 4.178451 3.535439 2.204869 3.429398 2.378316 4.974648 4.042432 3.412598 4.231950 0.000000 4.067355 3.320457 5.455123 3.203880 2.203684 2.194136 2.913580 4.135786 1.105055 3.516684 4.453213 4.398713 3.982744 2.393183 2.367152 3.953587 2.821787 5.145746 0.000000 2.927197 2.549484 4.995176 3.252337 2.233058 2.204450 3.373169 3.469117 1.102777 2.725305 3.626849 3.845740 4.236523 2.782416 2.929612 4.283766 3.828720 4.527456 1.783727 0.000000 4.082608 4.871583 7.306692 3.848014 2.199845 4.338048 3.099367 3.472514 3.502927 1.106467 2.176350 6.136565 4.831103 2.354480 5.317971 2.976810 3.990719 4.323037 4.250254 3.627833 0.000000 2.931767 3.658856 6.150804 3.589083 2.193014 3.518798 3.429437 3.026506 2.670065 1.104928 2.188624 4.974739 4.671631 2.729066 4.562928 3.794038 4.328946 4.014854 3.591858 2.321140 1.775245 0.000000 2.592046 3.977701 5.918086 3.526755 3.523557 4.191702 3.845843 2.166169 4.193938 2.200737 1.105298 4.919018 4.298794 4.349118 5.266617 3.759485 4.948721 2.556392 5.267168 4.139517 2.656735 2.401561 0.000000 3.394250 4.449100 6.366073 2.936096 3.058242 4.112818 2.809748 2.147522 4.165697 2.203910 1.107891 5.363895 3.554822 3.780489 5.063172 2.304929 3.865368 2.465775 5.090314 4.544400 2.393488 3.075476 1.772336 0.000000 C9H12N2O 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 0 152.10909999999996 AuxInfo=1/0/N:10,11,7,9,12,5,4,6,8,3,2,1/CRV:5.2,10.1/rA:24ONN1CCCCCCCCC2HHHHHHHHHHHH/rB:s1;;;;s2s4;s4s5;s1s4;s5s6;s5;s8s10;s2s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.9302544 0.7839578 0.7003280 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23724 LenC2= 4509 LenP2D= 16393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.60D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -533.873869744997 -533.791480448794 0.082389296203 -534.011759349555 -0.220278900761 -534.037022609328 -0.025263259773 -534.091899694750 -0.054877085422 -534.094761518998 -0.002861824248 -534.094975293478 -0.000213774480 -534.094994314975 -0.000019021496 -534.094997204808 -0.000002889833 -534.094825914054 0.000171290754 -534.094826237087 -0.000000323033 -534.094826004698 0.000000232389 -534.094826326028 -0.000000321330 -534.094826362460 -0.000000036432 -534.094826363144 -0.000000000684 -534.094826363284 -0.000000000140 -534.094826363295 -0.000000000010 -534.094826363313 -0.000000000018 -534.094826363 18 5.314267759798e+02 -2.709436309412e+03 9.109407946771e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033373. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.87D-15 1.33D-09 XBig12= 1.73D+02 5.92D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 1.69D+02 2.33D+00. 72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 8.03D-01 1.91D-01. 72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 4.80D-04 2.17D-03. 41 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 8.12D-08 7.27D-05. 3 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 9.74D-12 3.90D-07. 1 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 1.91D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 333 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.331 -2.439 92.907 4.063 1.174 84.138 230.598 -5.815 155.403 14.686 -0.975 149.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1008.800S 2018-04-13T00:57:08.000+02:00 -18.80996 -14.09184 -14.01081 -9.96582 -9.96491 -9.96437 -9.93060 -9.91777 -9.91364 -9.91061 -9.90814 -9.90344 -0.99530 -0.84623 -0.80818 -0.79639 -0.70427 -0.69449 -0.66196 -0.59665 -0.57079 -0.53596 -0.52084 -0.48945 -0.47574 -0.44149 -0.42624 -0.41450 -0.39103 -0.38034 -0.36123 -0.35634 -0.34751 -0.33439 -0.32068 -0.31491 -0.31020 -0.30126 -0.29607 -0.28892 -0.28762 -0.27797 -0.24807 -0.20723 -0.05955 0.00464 0.02016 0.05306 0.05826 0.07665 0.08759 0.09610 0.09976 0.10716 0.11134 0.12210 0.12753 0.13650 0.14205 0.14385 0.15307 0.16927 0.17388 0.18348 0.19958 0.21653 0.21779 0.22807 0.23672 0.26063 0.26402 0.27675 0.27843 0.28581 0.29822 0.30359 0.31927 0.32905 0.33637 0.35339 0.36924 0.37801 0.38774 0.39794 0.40425 0.41145 0.42962 0.43380 0.44464 0.45204 0.46673 0.49382 0.49716 0.51730 0.52503 0.53534 0.54714 0.57329 0.60294 0.62947 0.64837 0.67317 0.71437 0.76835 0.78839 0.83317 0.85570 0.87225 0.90111 0.91194 0.92864 0.97286 0.98789 0.99705 1.03282 1.04095 1.05551 1.07436 1.11434 1.13470 1.15523 1.18444 1.19019 1.21067 1.25371 1.28547 1.32087 1.37098 1.43493 1.48866 1.52590 1.73683 22.39475 22.48715 22.53721 22.57295 22.60743 22.63766 22.64916 22.66307 22.68914 31.44157 31.48984 41.49808 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N C C C C C C C C C H H H H H H H H H H H H -0.221948 0.004733 -0.050289 -0.236276 -0.098387 -0.209097 -0.488076 -0.079942 -0.488862 -0.438202 -0.446162 -0.091897 0.273442 0.230046 0.290461 0.223717 0.226781 0.236222 0.232340 0.245459 0.211183 0.228472 0.238397 0.207887 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.221948 0.004733 -0.050289 0.037166 0.131659 0.081363 -0.037578 0.156280 -0.011063 0.001453 0.000122 -0.091897 0.00000 -2.36714503e+00 -5.57451440e-01 6.41902377e-01 1.32331123e+02 -2.43852789e+00 9.29067414e+01 4.06291222e+00 1.17414453e+00 8.41380223e+01 -26.4684 -14.6997 -0.0007 -0.0005 -0.0003 9.3758 68.5531 112.4506 150.5507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 68.3182 112.4282 150.5393 209.6972 324.5036 351.0826 378.1107 400.8420 434.3043 464.9803 521.7036 570.6169 588.5644 618.5741 707.5684 723.8557 747.9339 770.6957 799.6094 822.8309 840.8016 870.7836 904.6449 922.5512 947.6770 969.2505 987.7178 1009.5576 1034.6804 1065.7861 1088.1385 1107.5839 1131.9694 1143.2642 1153.0411 1162.3173 1191.9918 1218.3254 1227.4160 1260.0406 1267.9537 1290.6050 1297.7432 1307.5243 1313.9633 1322.7980 1334.9811 1349.5276 1354.1951 1449.7056 1454.9481 1472.6852 1485.9230 2143.2919 2988.7263 2999.3340 3005.2655 3011.1055 3028.1183 3037.7511 3048.3046 3058.3265 3062.8044 3071.1495 3073.5601 3085.7928 5.7074 4.4702 3.4129 5.2775 2.0790 2.1641 4.3027 2.1066 4.7927 5.7754 4.9399 6.8818 4.8386 6.5207 4.0421 2.2855 4.7827 3.5702 3.0731 2.6376 2.8041 3.1138 2.2935 3.0161 2.2189 2.0696 2.0879 2.2581 1.9390 1.7313 1.6632 2.0938 1.4117 2.5190 1.2854 1.2280 1.3801 1.3507 1.5134 1.3617 1.4208 1.4637 1.5205 1.4066 1.4630 1.5567 1.4215 1.4974 1.4250 1.0787 1.0852 1.0808 1.0875 12.6441 1.0627 1.0643 1.0627 1.0639 1.0876 1.0859 1.0965 1.0874 1.1019 1.1022 1.0917 1.1011 0.0157 0.0333 0.0456 0.1367 0.1290 0.1572 0.3624 0.1994 0.5326 0.7357 0.7922 1.3202 0.9875 1.4700 1.1923 0.7056 1.5763 1.2494 1.1577 1.0521 1.1680 1.3911 1.1059 1.5124 1.1741 1.1455 1.2001 1.3560 1.2230 1.1586 1.1603 1.5133 1.0657 1.9399 1.0069 0.9775 1.1553 1.1812 1.3433 1.2738 1.3458 1.4365 1.5088 1.4168 1.4882 1.6049 1.4926 1.6068 1.5396 1.3356 1.3535 1.3811 1.4148 34.2218 5.5930 5.6410 5.6552 5.6833 5.8760 5.9039 6.0028 5.9925 6.0903 6.1250 6.0763 6.1772 1.8837 1.9422 1.7633 5.7593 1.7781 2.2871 1.4072 0.3872 0.6220 0.1508 2.8282 5.9460 2.1258 5.9861 3.9930 1.3702 8.9361 4.8193 1.2634 10.2849 5.8489 3.4729 7.4454 2.3724 6.0133 5.2295 1.0578 3.9387 2.1900 1.3496 2.1175 4.0059 0.7911 11.6484 9.2470 1.6680 2.3994 3.4020 4.5934 4.6316 1.8627 3.8483 3.7833 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