Gaussian 09 GINC-KIMIK2064 CBGUSER 000295676 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 220.13999999999993 0 1 AuxInfo=1/0/N:15,11,12,8,9,16,13,17,7,6,14,10,4,5,2,3,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:27OO1O1N2NC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;s1s6;s6;s6;s1s4;s8;s9;s10;s5;s11s12;s13s14;s4s14;s7;s7;s8;s9;s13;s11;s12;s16;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9532.inp" -scrdir="/scratch/" chk=000295676.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295676 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 7 10 5 5 10 17 14 7 8 9 18 19 11 20 12 21 13 15 23 15 24 16 22 16 17 26 25 27 1.4873 1.3428 1.2204 1.2214 1.3759 1.35 1.4608 1.4985 1.403 1.403 1.1046 1.1046 1.3975 1.0894 1.3975 1.0894 1.4218 1.3988 1.0893 1.3988 1.0892 1.3811 1.0889 1.4159 1.4135 1.0893 1.0975 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 2 2 3 7 7 8 1 1 1 6 6 18 6 6 11 6 6 12 1 1 4 8 8 15 9 9 15 10 10 16 5 5 16 11 11 12 13 13 14 4 4 14 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 17 3 14 14 8 9 9 6 18 19 18 19 19 11 20 20 12 21 21 4 13 13 15 23 23 15 24 24 16 22 22 16 17 17 12 26 26 14 25 25 14 27 27 118.0148 117.5538 124.8385 117.772 117.3895 120.0344 120.036 119.9295 102.6738 107.8282 107.8281 114.1576 114.164 109.6039 119.9061 120.1577 119.9356 119.9057 120.1601 119.9336 119.7021 116.3742 123.9237 120.1168 119.8849 119.9982 120.1172 119.8849 119.9978 117.6036 119.7501 122.6463 120.1461 120.0341 119.8199 120.0213 119.9895 119.9891 119.2641 121.4827 119.2532 121.8349 117.2322 120.9329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 10 10 10 7 7 17 17 10 10 2 2 3 3 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 20 20 6 6 21 21 1 1 4 4 8 8 23 23 9 9 24 24 10 10 22 22 5 5 17 17 5 5 16 16 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 7 7 10 10 10 10 17 17 14 14 14 14 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 6 18 19 4 13 1 13 14 27 16 17 16 17 1 18 19 1 18 19 11 20 11 20 12 21 12 21 15 23 15 23 15 24 15 24 16 22 16 22 12 26 12 26 11 26 11 26 14 25 14 25 13 25 13 25 4 27 4 27 -179.9992 59.1401 -59.1314 -0.0016 179.9998 -179.9984 0.0001 -0.0009 -179.9976 0.0048 -179.9954 -179.9947 0.0051 -89.8508 26.5594 153.736 90.1603 -153.4295 -26.2529 -179.3374 0.9426 0.6515 -179.0685 179.3349 -0.9413 -0.654 179.0698 -0.2427 179.9022 179.478 -0.3771 0.2476 -179.899 -179.4768 0.3766 179.9992 -0.0025 0.0007 179.999 -0.1645 179.9709 179.6905 -0.1741 0.162 -179.9734 -179.6913 0.1733 -0.0006 179.9992 -179.9989 0.0009 179.9998 0.0 -0.0001 -179.9999 -179.999 -0.0023 0.0009 179.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6373 LenP2D= 21199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.04D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00535 0.00782 0.00887 0.01546 0.01594 0.01877 0.01948 0.02027 0.02056 0.02061 0.02068 0.02081 0.02102 0.02103 0.02107 0.02114 0.02115 0.02134 0.02156 0.02190 0.02448 0.06539 0.06930 0.09522 0.11360 0.13679 0.15568 0.15982 0.16000 0.16000 0.16000 0.16001 0.16009 0.16014 0.18971 0.21959 0.22000 0.22030 0.22429 0.23272 0.24069 0.24757 0.24999 0.25000 0.25018 0.25622 0.27825 0.31279 0.32974 0.33177 0.33227 0.33332 0.33954 0.34841 0.34877 0.34882 0.34896 0.34899 0.34979 0.36148 0.40180 0.41609 0.41656 0.42134 0.43028 0.45291 0.45724 0.45870 0.47169 0.48345 0.49081 0.54025 0.56325 0.68046 0.94884 RFO step: Lambda=-7.61672921D-07. 1 2 0.00099255 0.00000044 0.00000022 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.85775 2.59664 2.44577 2.44457 2.57736 2.56862 2.77835 2.84685 2.67901 2.67904 2.08573 2.08566 2.66866 2.07247 2.66860 2.07253 2.69738 2.67295 2.07003 2.67294 2.07000 2.64196 2.06367 2.68387 2.66731 2.07054 2.06503 2.06659 2.04503 2.05524 2.16634 2.05619 2.06065 2.10298 2.10189 2.07831 1.86863 1.87667 1.87689 1.97271 1.97226 1.89192 2.10368 2.08630 2.09321 2.10401 2.08607 2.09310 2.08558 2.03667 2.16093 2.09449 2.09379 2.09490 2.09418 2.09388 2.09512 2.06035 2.08745 2.13538 2.09140 2.09467 2.09712 2.09169 2.09563 2.09587 2.06402 2.13112 2.08805 2.12871 2.05328 2.10120 -3.13512 1.02333 -1.01079 0.00021 3.14148 3.14140 0.00016 0.00021 -3.14150 0.00106 -3.14052 -3.14075 0.00085 -1.57174 0.49146 2.64824 1.57068 -2.64931 -0.49253 3.13845 -0.00019 -0.00395 3.14059 -3.13828 0.00045 0.00412 -3.14033 0.00184 3.14058 3.14047 -0.00398 -0.00218 -3.14064 -3.14090 0.00383 3.14155 -0.00009 -0.00038 3.14117 0.00016 3.13883 -3.13858 0.00009 0.00001 -3.13866 3.13846 -0.00021 0.00023 -3.14153 -3.14131 0.00011 -3.14148 0.00028 0.00010 -3.14133 3.14124 -0.00023 -0.00034 3.14137 0.00025 -0.00010 -0.00005 -0.00016 0.00019 -0.00006 -0.00020 0.00004 0.00006 0.00006 -0.00004 -0.00004 0.00012 0.00003 0.00011 0.00003 0.00003 0.00011 0.00005 0.00012 0.00005 -0.00009 0.00002 0.00018 0.00004 0.00004 0.00003 -0.00001 0.00010 0.00010 0.00002 -0.00002 0.00000 -0.00002 -0.00003 0.00004 0.00004 0.00001 0.00001 -0.00004 -0.00004 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00012 0.00000 -0.00012 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00007 0.00008 -0.00015 0.00000 0.00000 0.00000 0.00015 -0.00004 -0.00011 0.00003 0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00009 -0.00010 -0.00008 -0.00003 -0.00026 0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00006 -0.00001 0.00008 0.00009 -0.00001 0.00001 0.00001 -0.00014 -0.00005 -0.00007 0.00002 0.00005 -0.00002 -0.00002 0.00003 -0.00008 -0.00003 -0.00003 0.00003 0.00003 0.00008 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00016 0.00009 0.00007 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00006 -0.00001 0.00007 0.00008 0.00006 -0.00014 0.00000 0.00000 0.00000 0.00009 0.00000 -0.00010 0.00008 -0.00006 -0.00003 0.00007 0.00010 0.00005 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00005 -0.00005 0.00004 0.00005 -0.00003 -0.00011 0.00004 -0.00007 -0.00015 0.00000 -0.00010 0.00005 -0.00006 0.00009 0.00010 -0.00005 0.00006 -0.00009 0.00008 0.00004 -0.00007 -0.00011 -0.00008 -0.00004 0.00007 0.00011 0.00002 0.00002 0.00000 -0.00001 -0.00009 -0.00010 -0.00006 -0.00007 0.00009 0.00010 0.00005 0.00007 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00073 -0.00017 -0.00002 -0.00015 0.00040 -0.00012 -0.00077 0.00006 0.00010 0.00012 -0.00011 -0.00012 0.00023 0.00009 0.00020 0.00009 0.00007 0.00022 0.00012 0.00024 0.00012 -0.00025 0.00006 0.00043 0.00009 0.00010 0.00010 -0.00002 0.00033 0.00043 0.00001 -0.00004 0.00003 -0.00007 -0.00011 0.00018 0.00006 0.00021 0.00021 -0.00032 -0.00027 0.00016 -0.00009 0.00009 0.00000 -0.00009 0.00008 0.00001 0.00053 -0.00009 -0.00044 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00008 -0.00011 0.00019 0.00032 0.00032 -0.00065 0.00003 -0.00002 -0.00001 0.00064 -0.00012 -0.00052 0.00010 0.00011 -0.00022 0.00085 0.00108 0.00068 -0.00022 0.00013 0.00024 -0.00014 -0.00001 0.00014 -0.00018 -0.00020 0.00025 0.00023 -0.00103 -0.00092 -0.00117 -0.00071 -0.00060 -0.00085 0.00030 -0.00014 -0.00002 -0.00046 -0.00028 0.00015 0.00004 0.00047 -0.00022 -0.00021 0.00022 0.00024 0.00018 0.00020 -0.00025 -0.00023 -0.00018 -0.00021 0.00019 0.00016 0.00044 -0.00027 0.00043 -0.00029 -0.00042 0.00030 -0.00044 0.00027 -0.00008 -0.00009 -0.00006 -0.00006 -0.00007 -0.00007 -0.00006 -0.00005 0.00013 -0.00003 0.00011 -0.00005 0.00073 -0.00026 -0.00011 -0.00025 0.00032 -0.00015 -0.00103 0.00009 0.00008 0.00010 -0.00011 -0.00012 0.00021 0.00007 0.00019 0.00007 0.00008 0.00020 0.00011 0.00022 0.00011 -0.00030 0.00005 0.00051 0.00017 0.00008 0.00011 -0.00001 0.00019 0.00038 -0.00006 -0.00002 0.00008 -0.00009 -0.00013 0.00022 -0.00002 0.00017 0.00018 -0.00029 -0.00024 0.00024 -0.00012 0.00011 0.00000 -0.00012 0.00010 0.00001 0.00037 0.00000 -0.00037 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00014 -0.00012 0.00026 0.00041 0.00038 -0.00079 0.00003 -0.00002 -0.00001 0.00073 -0.00012 -0.00061 0.00019 0.00005 -0.00024 0.00092 0.00119 0.00073 -0.00022 0.00011 0.00022 -0.00014 -0.00001 0.00013 -0.00023 -0.00024 0.00029 0.00028 -0.00106 -0.00103 -0.00114 -0.00078 -0.00075 -0.00085 0.00020 -0.00009 -0.00007 -0.00037 -0.00018 0.00011 0.00010 0.00038 -0.00015 -0.00017 0.00015 0.00013 0.00011 0.00016 -0.00018 -0.00012 -0.00017 -0.00019 0.00019 0.00016 0.00035 -0.00038 0.00037 -0.00035 -0.00033 0.00040 -0.00038 0.00034 -0.00008 -0.00008 -0.00005 -0.00005 -0.00007 -0.00007 -0.00006 -0.00005 0.00012 -0.00003 0.00011 -0.00004 2.85849 2.59639 2.44566 2.44432 2.57768 2.56846 2.77732 2.84694 2.67909 2.67913 2.08563 2.08554 2.66888 2.07254 2.66879 2.07261 2.69746 2.67315 2.07014 2.67316 2.07011 2.64165 2.06372 2.68438 2.66748 2.07062 2.06514 2.06658 2.04522 2.05562 2.16628 2.05617 2.06073 2.10289 2.10176 2.07853 1.86860 1.87684 1.87707 1.97241 1.97203 1.89215 2.10356 2.08641 2.09321 2.10389 2.08617 2.09312 2.08595 2.03667 2.16056 2.09449 2.09377 2.09493 2.09418 2.09386 2.09514 2.06021 2.08733 2.13564 2.09181 2.09505 2.09633 2.09171 2.09561 2.09585 2.06475 2.13100 2.08744 2.12890 2.05333 2.10096 -3.13419 1.02452 -1.01006 -0.00001 -3.14159 -3.14156 0.00002 0.00020 -3.14137 0.00083 -3.14077 -3.14046 0.00113 -1.57280 0.49042 2.64711 1.56990 -2.65007 -0.49338 3.13865 -0.00028 -0.00403 3.14022 -3.13846 0.00056 0.00422 -3.13994 0.00169 3.14041 3.14062 -0.00385 -0.00207 -3.14047 -3.14108 0.00370 3.14138 -0.00029 -0.00019 3.14132 0.00051 3.13845 -3.13821 -0.00026 -0.00032 -3.13827 3.13808 0.00013 0.00015 3.14157 -3.14136 0.00006 -3.14155 0.00021 0.00005 -3.14138 3.14136 -0.00026 -0.00023 3.14133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000246 0.000057 0.003272 0.000993 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.437338e-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 1 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 7 10 5 5 10 17 14 7 8 9 18 19 11 20 12 21 13 15 23 15 24 16 22 16 17 26 25 27 1.5123 1.3741 1.2942 1.2936 1.3639 1.3593 1.4702 1.5065 1.4177 1.4177 1.1037 1.1037 1.4122 1.0967 1.4122 1.0967 1.4274 1.4145 1.0954 1.4145 1.0954 1.3981 1.092 1.4202 1.4115 1.0957 1.0928 1.0936 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 10 2 2 3 7 7 8 1 1 1 6 6 18 6 6 11 6 6 12 1 1 4 8 8 15 9 9 15 10 10 16 5 5 16 11 11 12 13 13 14 4 4 14 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 17 3 14 14 8 9 9 6 18 19 18 19 19 11 20 20 12 21 21 4 13 13 15 23 23 15 24 24 16 22 22 16 17 17 12 26 26 14 25 25 14 27 27 117.1713 117.7567 124.1223 117.811 118.0666 120.4918 120.4295 119.0787 107.0644 107.5252 107.5379 113.0278 113.0023 108.3988 120.5318 119.5362 119.9318 120.551 119.5228 119.9261 119.495 116.6927 123.8123 120.0056 119.9651 120.0291 119.9878 119.9707 120.0413 118.0494 119.6022 122.3484 119.8284 120.0156 120.156 119.8448 120.0707 120.0843 118.2594 122.1041 119.6365 121.9663 117.644 120.3897 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 7 7 17 17 10 10 2 2 3 3 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 20 20 6 6 21 21 1 1 4 4 8 8 23 23 9 9 24 24 10 10 22 22 5 5 17 17 5 5 16 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 7 7 10 10 10 10 17 17 14 14 14 14 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 6 18 19 4 13 1 13 14 27 16 17 16 17 1 18 19 1 18 19 11 20 11 20 12 21 12 21 15 23 15 23 15 24 15 24 16 22 16 22 12 26 12 26 11 26 11 26 14 25 14 25 13 25 13 25 4 27 4 -179.6289 58.6327 -57.9137 0.012 -180.0063 -180.0108 0.0089 0.0118 -179.9947 0.0607 -179.9387 -179.9519 0.0487 -90.0538 28.1584 151.7331 89.9934 -151.7945 -28.2197 179.8201 -0.0107 -0.2265 179.9427 -179.8104 0.026 0.2362 -179.9275 0.1055 179.9421 179.9356 -0.2278 -0.1247 -179.9451 -179.9604 0.2192 179.9975 -0.0053 -0.0217 179.9755 0.0091 179.8418 -179.8274 0.0053 0.0004 -179.8322 179.8207 -0.012 0.0133 180.0037 -179.9839 0.0066 -179.9935 0.0158 0.0059 -179.9848 179.98 -0.0133 -0.0194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:15,11,12,8,9,16,13,17,7,6,14,10,4,5,2,3,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:27OO1O1N2NC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;s1s6;s6;s6;s1s4;s8;s9;s10;s5;s11s12;s13s14;s4s14;s7;s7;s8;s9;s13;s11;s12;s16;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.208904 0.000000 6.182558 2.164307 0.000000 2.351046 4.711825 4.083591 0.000000 5.535290 1.220387 1.221408 3.738582 0.000000 2.331436 8.501739 8.246985 4.177593 7.744212 0.000000 1.487336 7.236569 6.809307 2.725760 6.389587 1.498482 0.000000 3.155614 9.198106 9.009149 5.016456 8.482176 1.403045 2.513684 0.000000 3.158649 9.201144 9.010693 5.017575 8.484526 1.403045 2.513705 2.429282 0.000000 1.342848 4.896947 4.861740 1.375927 4.192689 3.605015 2.427270 4.397166 4.399875 0.000000 4.359641 10.454328 10.363955 6.366825 9.792226 2.424157 3.796644 1.397453 2.799854 5.657986 0.000000 4.361845 10.457012 10.365301 6.367707 9.794270 2.424150 3.796652 2.799844 1.397452 5.660099 2.423053 0.000000 2.349709 4.123314 4.707861 2.469480 3.751002 4.664463 3.719844 5.335682 5.339630 1.421817 6.476638 6.479904 0.000000 4.074579 2.298853 2.295102 2.415296 1.460823 6.297328 4.972453 7.046845 7.049301 2.732151 8.346064 8.348145 2.413279 0.000000 4.852843 11.031275 10.980265 6.945317 10.387377 2.798863 4.297312 2.423049 2.423056 6.194813 1.398799 1.398802 6.980245 8.926961 0.000000 3.599553 2.744327 3.578300 2.830842 2.493206 5.930194 4.824932 6.613337 6.616920 2.397668 7.805395 7.808444 1.381117 1.415852 8.340362 0.000000 3.562540 3.577299 2.733742 1.350021 2.489778 5.522075 4.075766 6.325481 6.326803 2.331148 7.680709 7.681799 2.793973 1.413502 8.276745 2.448066 0.000000 2.106745 7.212633 6.605148 2.655498 6.296199 2.195554 1.104621 2.708963 3.423229 2.695470 4.085429 4.589056 4.026958 4.945500 4.853002 4.981508 3.928529 0.000000 2.106741 7.212572 6.605022 2.655397 6.296109 2.195627 1.104616 3.424118 2.708028 2.695406 4.589784 4.084865 4.026913 4.945416 4.853138 4.981445 3.928434 1.805311 0.000000 3.263805 8.897808 8.670586 4.839917 8.175131 2.165926 2.723714 1.089442 3.417727 4.314455 2.158528 3.889251 5.234901 6.788273 3.409581 6.420536 6.071469 2.501721 3.749313 0.000000 3.269071 8.903442 8.673489 4.842030 8.179518 2.165951 2.723790 3.417742 1.089440 4.319415 3.889259 2.158503 5.242105 6.792857 3.409571 6.427148 6.073968 3.748001 2.499824 4.319806 0.000000 2.571621 4.834137 5.696674 3.436421 4.659770 4.680222 4.056532 5.239689 5.244579 2.178007 6.216701 6.220841 1.088885 3.422010 6.654964 2.171564 3.881114 4.496423 4.496395 5.220763 5.229534 0.000000 5.172260 11.095116 11.038778 7.124280 10.460406 3.411218 4.669818 2.157827 3.889098 6.416319 1.089250 3.410054 7.169192 9.036446 2.160245 8.474458 8.403245 4.782671 5.536695 2.483851 4.978492 6.870101 0.000000 5.175573 11.099624 11.041035 7.125690 10.463818 3.411212 4.669835 3.889088 2.157825 6.419641 3.410050 1.089250 7.174450 9.039874 2.160245 8.479462 8.405025 5.535682 4.781751 4.978484 2.483814 6.876776 4.309435 0.000000 4.510389 2.438595 3.913616 3.927794 2.703162 6.831020 5.824872 7.458008 7.462114 3.413288 8.580730 8.584315 2.166875 2.174393 9.093229 1.097543 3.437875 6.013333 6.013274 7.263954 7.271498 2.541771 9.210167 9.216117 0.000000 5.902797 12.048880 12.052635 8.028616 11.436797 3.888195 5.386635 3.409644 3.409646 7.245547 2.160223 2.160222 7.966847 9.975994 1.089334 9.338165 9.356288 5.922425 5.922570 4.308090 4.308068 7.566730 2.487889 2.487881 10.048183 0.000000 4.446100 3.940860 2.456688 2.098972 2.730737 6.174793 4.681696 6.981594 6.982049 3.324997 8.359036 8.359414 3.898002 2.195771 8.969507 3.455763 1.104083 4.397045 4.396926 6.691831 6.692723 4.984799 9.074285 9.074912 4.358144 10.057948 0.000000 2.0547935 0.1566133 0.1535734 -10.02400 -9.97362 -9.97321 -9.96953 -9.95305 -9.94168 -9.92515 -9.91601 -9.91598 -9.91543 -9.91486 -9.91476 -1.17433 -1.02281 -1.00344 -0.89618 -0.79972 -0.78903 -0.75125 -0.72066 -0.69177 -0.66444 -0.63851 -0.60155 -0.56272 -0.56026 -0.54334 -0.51239 -0.50574 -0.49642 -0.48954 -0.47367 -0.45209 -0.44324 -0.42930 -0.42334 -0.41302 -0.40808 -0.39021 -0.38948 -0.37558 -0.37470 -0.33959 -0.32901 -0.32260 -0.31030 -0.31017 -0.29288 -0.27558 -0.26690 -0.24629 -0.24319 -0.24205 -0.23505 -0.23431 -0.12400 -0.08435 -0.05572 -0.04927 -0.04330 0.05093 0.06927 0.07051 0.08016 0.08964 0.10322 0.11847 0.12285 0.13097 0.13169 0.14162 0.14223 0.14568 0.15570 0.15868 0.17608 0.18282 0.19666 0.20664 0.21032 0.23087 0.23169 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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 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 -18.82328 -18.79732 -18.79610 -14.22425 -14.02916 -10.02400 -9.97362 -9.97321 -9.96953 -9.95305 -9.94168 -9.92515 -9.91601 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4.884547 5.018895 3.926214 1.790333 0.000000 3.363649 9.101481 8.814196 4.905097 8.304450 2.178405 2.744369 1.096702 3.437777 4.435670 2.177755 3.921293 5.400502 6.913033 3.441460 6.594766 6.152674 2.511744 3.752750 0.000000 3.361203 9.083753 8.791713 4.888787 8.284739 2.178304 2.742864 3.437716 1.096738 4.425148 3.920929 2.177692 5.391100 6.895189 3.441267 6.581227 6.133416 3.751784 2.509564 4.343396 0.000000 2.599006 4.881793 5.785565 3.430397 4.681072 4.847294 4.106593 5.456213 5.453702 2.184032 6.489515 6.487343 1.092045 3.431081 6.949704 2.186542 3.881523 4.530584 4.530012 5.411149 5.406647 0.000000 5.312810 11.368132 11.229159 7.219165 10.647665 3.448065 4.714597 2.177046 3.919599 6.585357 1.095412 3.441252 7.408883 9.216274 2.179775 8.722619 8.519327 4.813673 5.562779 2.506547 5.016337 7.156258 0.000000 5.311270 11.353821 11.211493 7.208139 10.632226 3.448244 4.713889 3.919985 2.177064 6.578253 3.441322 1.095398 7.401917 9.202835 2.179889 8.712265 8.505442 5.563072 4.811870 5.016687 2.506521 7.152686 4.347445 0.000000 4.563466 2.451525 3.995157 3.937820 2.711542 6.988841 5.886009 7.665982 7.659089 3.434912 8.843073 8.837025 2.184629 2.178564 9.375692 1.092767 3.440524 6.054464 6.049984 7.453462 7.440790 2.563143 9.490635 9.480518 0.000000 6.059252 12.343642 12.255898 8.132261 11.640833 3.935429 5.441916 3.441088 3.440988 7.431056 2.180444 2.180584 8.231400 10.172127 1.095680 9.610256 9.481796 5.961660 5.960541 4.346657 4.346678 7.886279 2.511663 2.512075 10.358644 0.000000 4.464821 4.003258 2.470567 2.103065 2.720228 6.198564 4.692230 7.030063 7.018564 3.315545 8.423508 8.413931 3.884828 2.179435 9.038112 3.447814 1.093591 4.393785 4.382171 6.739606 6.718009 4.974804 9.145335 9.129486 4.346438 10.133758 0.000000 2.0294632 0.1507398 0.1479105 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6323 LenP2D= 20984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.13D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -797.002673746795 -797.124229705130 -0.121555958336 -797.311395732568 -0.187166027438 -797.325759923112 -0.014364190544 -797.331442614968 -0.005682691856 -797.335104177350 -0.003661562381 -797.336706823884 -0.001602646534 -797.336883903829 -0.000177079945 -797.336889056082 -0.000005152253 -797.336948116554 -0.000059060472 -797.336947968971 0.000000147583 -797.336948386742 -0.000000417770 -797.336948432743 -0.000000046002 -797.336948446472 -0.000000013728 -797.336948451530 -0.000000005059 -797.336948451864 -0.000000000333 -797.336948451925 -0.000000000061 -797.336948451915 0.000000000010 -797.336948452 18 7.945691535627e+02 -3.994255100469e+03 1.335809115458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.21491379e+00 -3.25819410e-01 1.90043922e-02 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.009128827 -0.006324786 0.000267106 0.050194379 -0.085585953 0.003169879 0.038154063 0.090311453 -0.003623143 -0.011589047 -0.007076140 0.000318013 -0.069017175 -0.003049468 0.000323907 0.005331915 0.012336336 -0.000497258 -0.001724927 -0.000559264 0.000037107 0.002183794 0.001171498 -0.004665044 0.002176501 0.001522012 0.004482784 0.020887124 0.006916918 -0.000343676 -0.004450319 -0.003030234 -0.009808469 -0.004462021 -0.002255164 0.010079617 -0.008806828 0.000975684 -0.000012140 -0.016791992 0.003244922 -0.000075945 -0.010253272 -0.003469554 0.000189155 0.017546984 -0.006410876 0.000187082 0.009439356 0.003768994 -0.000161700 -0.001096967 0.001320152 0.001466011 -0.001120541 0.001197779 -0.001564201 0.002608040 0.001439048 -0.003720971 0.002635161 0.001758949 0.003591407 -0.001344807 -0.001532955 0.000070524 -0.002251081 -0.000877942 -0.003628775 -0.002229635 -0.000565615 0.003700164 -0.000931985 0.002546035 -0.000090522 -0.004210201 -0.001201426 0.000051954 -0.001747692 -0.006570401 0.000257134 0.090311453 0.018137620 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -797.353834338063 -797.353851025676 -0.000016687613 -797.353847184990 0.000003840685 -797.353852895400 -0.000005710409 -797.353853532882 -0.000000637482 -797.353853677095 -0.000000144213 -797.353853685265 -0.000000008170 -797.353853686308 -0.000000001043 -797.353853686399 -0.000000000091 -797.353853686405 -0.000000000007 -797.353853686 10 7.936825595495e+02 -3.961554028665e+03 1.320085152788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 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 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 -18.823665 -18.802188 -18.801856 -14.214917 -14.033510 -10.027714 -9.983135 -9.977658 -9.971149 -9.958707 -9.948069 -9.930716 -9.921451 -9.921434 -9.921368 -9.920350 -9.920305 -1.110859 -1.007299 -0.955416 -0.898462 -0.793921 -0.788486 -0.747964 -0.717430 -0.688963 -0.664084 -0.640526 -0.605200 -0.564002 -0.561395 -0.542726 -0.511212 -0.495676 -0.486725 -0.472694 -0.472491 -0.446779 -0.439614 -0.432000 -0.425157 -0.410965 -0.408738 -0.390954 -0.388092 -0.379249 -0.374341 -0.337740 -0.328894 -0.321265 -0.311652 -0.309928 -0.293793 -0.269302 -0.264468 -0.248111 -0.242266 -0.240945 -0.237482 -0.236093 -0.140908 -0.090265 -0.062407 -0.055086 -0.049726 0.041108 0.053390 0.062783 0.078897 0.085509 0.097442 0.102065 0.119089 0.126991 0.127136 0.130664 0.137266 0.139834 0.152483 0.154042 0.155763 0.169892 0.186969 0.195967 0.207138 0.208822 0.229056 0.229644 0.247317 0.248241 0.252260 0.268976 0.277171 0.281907 0.294967 0.299220 0.304374 0.311998 0.314143 0.326109 0.327338 0.329948 0.342952 0.350579 0.352310 0.356198 0.357700 0.372666 0.385636 0.387408 0.392180 0.393488 0.396204 0.404195 0.406321 0.415846 0.440463 0.446793 0.464522 0.476480 0.497564 0.508050 0.525026 0.528058 0.538877 0.548253 0.568727 0.580722 0.597840 0.608351 0.608542 0.609725 0.620527 0.629420 0.650574 0.669554 0.674204 0.716034 0.733852 0.739878 0.759493 0.791490 0.813511 0.816580 0.837576 0.851987 0.875576 0.889190 0.903149 0.911181 0.913065 0.941710 0.959696 0.982516 1.013395 1.018418 1.039362 1.080970 1.096731 1.142838 1.151535 1.172752 1.220393 1.236769 1.288094 1.345365 1.348608 1.371909 1.440315 1.485480 1.536245 1.728166 1.773557 22.251695 22.309812 22.445340 22.506213 22.537900 22.538454 22.584342 22.601009 22.646337 22.653551 22.693205 22.763590 31.343379 31.503642 41.444485 41.529295 41.548017 29.115563 29.116973 29.117000 22.046888 22.045357 15.956449 15.954081 15.954637 15.957744 15.954860 15.954331 15.954761 15.954008 15.956333 15.955673 15.955954 15.956105 2.489665 2.479185 2.813517 1.951075 1.512467 1.880622 1.741508 1.668840 1.607735 2.001606 1.790372 1.664558 1.917633 1.430278 1.527253 1.666865 1.617282 2.143042 1.672507 1.143243 1.248507 2.357893 1.360420 1.422740 1.358885 1.539404 1.496919 1.189657 1.407755 1.285876 1.088808 1.823597 1.498318 1.832908 1.406251 1.345036 2.454014 2.227328 1.766888 1.402584 2.552857 1.613905 1.534761 2.507152 1.605074 1.565981 1.797177 1.629879 2.109544 2.685830 2.063901 1.355614 1.427773 1.538386 1.930420 1.176286 1.184399 1.518625 1.934490 1.654422 1.353850 1.327817 1.614675 2.344879 1.573537 2.266668 1.577832 0.884954 1.837588 1.180457 1.237396 2.239747 1.685926 1.171689 1.268482 1.550578 1.294396 1.745447 1.320982 1.802811 1.519833 1.265029 1.333147 2.041582 1.935551 1.655468 1.804319 1.602038 1.928371 1.902037 2.286194 2.027448 1.976734 1.747047 1.469436 2.213455 1.854229 1.752897 2.164902 2.323300 2.139931 1.960002 1.840253 2.103846 1.993246 2.554581 2.467786 2.053986 2.688985 2.761167 2.654887 2.040419 2.109331 2.627109 2.043440 2.666883 2.127749 1.919611 2.405713 2.602777 2.807166 2.347801 2.399241 2.406753 2.401551 2.261292 2.701220 2.575776 2.705958 2.861534 2.778913 2.859815 2.962418 2.755967 2.924709 2.994830 2.943618 2.834187 3.065194 2.785405 2.706849 2.597358 2.788241 2.552769 2.590875 2.779873 2.926052 2.658075 3.045994 2.977772 3.852966 3.616984 3.113841 4.866709 5.344699 5.390694 57.407912 57.407690 57.408948 57.409266 57.399298 57.406533 57.398213 57.397394 57.386965 57.395224 57.387478 57.381337 80.066573 80.070269 105.852011 105.842013 105.839073 7.936825595495D+02 PT1281S 2018-04-18T06:41:24.000+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 25 26 27 O O O N N C C C C C C C C C C C C H H H H H H H H H H -0.220244 -0.192671 -0.193107 -0.043988 0.050020 0.499014 -0.461464 -0.393685 -0.394417 0.157805 -0.228343 -0.228356 -0.288227 0.289058 -0.233318 -0.227400 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0.93154 1.04336 0.42022 0.21823 0.37281 1.15969 0.83036 0.88297 0.74378 1.00435 1.07287 0.86877 0.01851 0.14526 0.31341 1.15966 0.83047 0.89384 0.64857 1.00114 0.94392 0.96569 0.17343 0.03791 0.31302 1.17437 0.81397 0.75499 0.39267 0.88527 0.78928 0.92001 -0.15027 0.17454 -0.23162 1.17442 0.81404 0.74642 0.71059 0.84141 0.75592 0.99212 0.06643 0.08186 0.25637 1.17441 0.81404 0.75513 0.55155 0.91088 0.76396 0.92997 0.08830 0.23245 0.16350 1.17441 0.81404 0.75512 0.55174 0.91115 0.76499 0.92862 0.09021 0.23627 0.15771 1.17445 0.81412 0.78971 0.26798 0.80880 0.92301 0.78567 -0.02042 0.11126 0.18838 1.17442 0.81415 0.75641 0.51834 0.90583 0.76470 0.93318 0.03690 0.22881 0.09174 1.17442 0.81415 0.75641 0.51834 0.90553 0.76415 0.93406 0.03487 0.22475 0.09793 1.17434 0.81415 0.75300 0.53190 0.91754 0.93105 0.78195 0.00328 0.14162 0.23358 1.17433 0.81408 0.76433 0.35223 0.78109 0.94820 0.86692 -0.07935 -0.19601 0.23670 1.17443 0.81416 0.75748 0.53232 0.92660 0.76088 0.91021 0.15190 0.23305 -0.03205 1.17442 0.81410 0.76258 0.52365 0.94320 0.93968 0.72089 0.04916 0.09295 0.20850 1.17442 0.81409 0.76919 0.53411 0.87203 0.98079 0.73049 0.17819 0.15736 0.18931 0.51133 0.25058 0.51127 0.25037 0.51544 0.24976 0.51543 0.24985 0.50808 0.22238 0.51558 0.25357 0.51558 0.25351 0.50552 0.19879 0.51543 0.25143 0.50762 0.19870 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 O O O N N C C C C C C C C C C C C H H H H H H H H H H -0.238579 -0.214444 -0.212757 -0.039982 0.032340 0.476781 -0.439589 -0.384203 -0.384276 0.157037 -0.224476 -0.224615 -0.282406 0.337487 -0.228991 -0.229128 -0.399988 0.238085 0.238355 0.234806 0.234725 0.269537 0.230851 0.230911 0.295696 0.233145 0.293680 0.00000 -2.36413999e+00 -3.57283633e-01 1.59807330e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0090 -0.9081 0.0406 6.0774 -121.6117 -98.3520 -91.1254 -2.7029 0.1343 0.2868 -17.9153 5.3444 12.5709 -2.7029 0.1343 0.2868 -323.3720 -12.2212 0.4223 16.8285 -30.8419 1.8456 -15.5996 2.8756 0.8341 -1.2184 -9189.2440 -465.8049 -325.0764 123.6627 5.2246 -22.3302 0.1866 6.7306 4.6753 -1578.5788 -1296.7133 -152.1032 10.4288 4.6017 9.0642 0 -797.3538537 8.387E-9 1.118E-4 -13.319596,3.9734238,9.3461722,-2.0095379,0.0998648,0.2131985 C01 [X(C12H10N2O3)] -2.36414 -0.3572836 0.0159807 @ 0.000268622 -0.000181728 -0.000004138 -0.000043535 0.000028745 0.000002113 -0.000068033 -0.000143101 0.000007619 0.000258509 0.000098077 -0.000009925 -0.000089354 0.000094578 -0.000019595 -0.000049903 0.000018397 -0.000010555 -0.000021998 0.000191645 0.000007678 0.000104654 0.000021201 -0.000041635 0.000100186 0.000007993 0.000049595 -0.000356212 -0.000124983 0.000031372 -0.000050207 0.000001075 -0.000048717 -0.000034640 0.000008521 0.000059392 0.000189704 -0.000072272 -0.000002589 0.000547849 0.000143458 -0.000003921 -0.000057609 -0.000056933 -0.000002168 -0.000376992 -0.000005682 -0.000000451 -0.000193883 0.000006283 -0.000009296 -0.000048210 -0.000019705 0.000017948 -0.000045330 -0.000008763 -0.000030237 0.000006721 0.000013665 -0.000032295 0.000010112 0.000019509 0.000031538 -0.000031573 -0.000008292 -0.000000124 -0.000021498 -0.000006394 -0.000038408 -0.000019475 -0.000000496 0.000043164 0.000042576 -0.000008137 0.000000385 -0.000038995 0.000004529 0.000002782 0.000018517 -0.000021191 0.000000468 220.13999999999993 AuxInfo=1/0/N:15,11,12,8,9,16,13,17,7,6,14,10,4,5,2,3,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:27OO1O1N2NC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;s1s6;s6;s6;s1s4;s8;s9;s10;s5;s11s12;s13s14;s4s14;s7;s7;s8;s9;s13;s11;s12;s16;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000295676 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:15,11,12,8,9,16,13,17,7,6,14,10,4,5,2,3,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:27OO1O1N2NC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;s1s6;s6;s6;s1s4;s8;s9;s10;s5;s11s12;s13s14;s4s14;s7;s7;s8;s9;s13;s11;s12;s16;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10032.inp" -scrdir="/scratch/" chk=000295676-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295676 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000550 0.000112 0.015311 0.005099 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.733440e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1050.4324541673 190 448 190 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 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 0 220.13999999999993 AuxInfo=1/0/N:15,11,12,8,9,16,13,17,7,6,14,10,4,5,2,3,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:27OO1O1N2NC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;s1s6;s6;s6;s1s4;s8;s9;s10;s5;s11s12;s13s14;s4s14;s7;s7;s8;s9;s13;s11;s12;s16;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.310357 0.000000 6.282198 2.286237 0.000000 2.365095 4.790793 4.145367 0.000000 5.585460 1.294246 1.293610 3.755481 0.000000 2.427651 8.674978 8.363117 4.220590 7.843362 0.000000 1.512258 7.342952 6.885319 2.740737 6.432859 1.506487 0.000000 3.272982 9.413829 9.159481 5.085801 8.620377 1.417669 2.539028 0.000000 3.271632 9.404264 9.147433 5.077082 8.609794 1.417685 2.538253 2.444012 0.000000 1.374084 4.968800 4.934012 1.363878 4.211512 3.708798 2.464317 4.532127 4.526417 0.000000 4.498673 10.712070 10.543454 6.455489 9.966144 2.457277 3.837966 1.412197 2.824192 5.821051 0.000000 4.497722 10.703602 10.532964 6.448648 9.956950 2.457495 3.837572 2.824592 1.412162 5.816608 2.447999 0.000000 2.384880 4.178344 4.790604 2.462575 3.768316 4.806181 3.766884 5.520313 5.515181 1.427390 6.705123 6.700854 0.000000 4.115471 2.369022 2.371654 2.423073 1.470242 6.393612 5.010534 7.180966 7.171398 2.741717 8.514142 8.506042 2.419068 0.000000 5.001840 11.303805 11.168922 7.040421 10.573133 2.839750 4.346235 2.448029 2.447774 6.368697 1.414463 1.414457 7.225215 9.106481 0.000000 3.655140 2.781888 3.659487 2.845548 2.501193 6.076138 4.886847 6.803317 6.795991 2.422560 8.039754 8.033502 1.398063 1.420244 8.590839 0.000000 3.591898 3.651249 2.786125 1.359254 2.496012 5.578259 4.099649 6.411150 6.400880 2.331198 7.788834 7.780385 2.791263 1.411478 8.391865 2.454272 0.000000 2.123759 7.300991 6.656143 2.658280 6.319075 2.188280 1.103723 2.720084 3.430787 2.715502 4.111387 4.613368 4.056181 4.964641 4.885631 5.024176 3.936418 0.000000 2.123895 7.293920 6.645888 2.648265 6.310476 2.187935 1.103682 3.430866 2.718658 2.710625 4.612777 4.109977 4.052966 4.956546 4.884546 5.018895 3.926214 1.790333 0.000000 3.363649 9.101480 8.814196 4.905096 8.304450 2.178405 2.744368 1.096701 3.437777 4.435669 2.177755 3.921292 5.400502 6.913032 3.441460 6.594765 6.152674 2.511744 3.752749 0.000000 3.361202 9.083754 8.791714 4.888787 8.284739 2.178303 2.742863 3.437716 1.096737 4.425148 3.920928 2.177692 5.391100 6.895189 3.441266 6.581227 6.133416 3.751783 2.509564 4.343395 0.000000 2.599006 4.881793 5.785566 3.430397 4.681073 4.847293 4.106592 5.456213 5.453703 2.184032 6.489515 6.487343 1.092045 3.431081 6.949704 2.186542 3.881523 4.530584 4.530011 5.411149 5.406647 0.000000 5.312810 11.368132 11.229159 7.219164 10.647665 3.448065 4.714596 2.177046 3.919599 6.585357 1.095412 3.441251 7.408883 9.216274 2.179775 8.722618 8.519327 4.813673 5.562779 2.506548 5.016336 7.156257 0.000000 5.311270 11.353820 11.211493 7.208138 10.632226 3.448244 4.713889 3.919986 2.177064 6.578253 3.441322 1.095398 7.401917 9.202835 2.179889 8.712264 8.505443 5.563072 4.811870 5.016686 2.506521 7.152685 4.347445 0.000000 4.563466 2.451525 3.995156 3.937819 2.711542 6.988840 5.886009 7.665981 7.659089 3.434911 8.843073 8.837024 2.184628 2.178564 9.375691 1.092766 3.440523 6.054463 6.049983 7.453461 7.440790 2.563143 9.490634 9.480517 0.000000 6.059252 12.343642 12.255898 8.132261 11.640833 3.935430 5.441915 3.441089 3.440988 7.431056 2.180443 2.180584 8.231400 10.172127 1.095680 9.610256 9.481797 5.961660 5.960540 4.346657 4.346678 7.886279 2.511663 2.512076 10.358644 0.000000 4.464821 4.003257 2.470567 2.103065 2.720228 6.198564 4.692230 7.030063 7.018564 3.315545 8.423508 8.413931 3.884828 2.179434 9.038111 3.447814 1.093590 4.393785 4.382171 6.739605 6.718009 4.974803 9.145335 9.129485 4.346437 10.133758 0.000000 C12H10N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:15,11,12,8,9,16,13,17,7,6,14,10,4,5,2,3,1/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:27OO1O1N2NC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;s1s6;s6;s6;s1s4;s8;s9;s10;s5;s11s12;s13s14;s4s14;s7;s7;s8;s9;s13;s11;s12;s16;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0294632 0.1507398 0.1479105 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= 7503 NPrTT= 39168 LenC2= 6323 LenP2D= 20984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.13D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -797.006199533298 -797.127392978815 -0.121193445517 -797.315565670613 -0.188172691797 -797.328050101749 -0.012484431136 -797.322902432570 0.005147669179 -797.342853590466 -0.019951157896 -797.353491185628 -0.010637595163 -797.353757192183 -0.000266006554 -797.353785817636 -0.000028625453 -797.353789114175 -0.000003296539 -797.353851795019 -0.000062680844 -797.353851776715 0.000000018304 -797.353852010305 -0.000000233590 -797.353851959109 0.000000051196 -797.353852094032 -0.000000134923 -797.353852099454 -0.000000005422 -797.353852099619 -0.000000000165 -797.353852099633 -0.000000000014 -797.353852099638 -0.000000000005 -797.353852100 19 7.936825787820e+02 -3.961554056367e+03 1.320085171318e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 402653184 MDV= 237894104 LenX= 237894104 LenY= 237857563 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121622. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.29D-15 1.19D-09 XBig12= 7.83D+02 1.78D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.29D-15 1.19D-09 XBig12= 6.12D+02 8.25D+00. 81 vectors produced by pass 2 Test12= 9.29D-15 1.19D-09 XBig12= 1.40D+00 1.20D-01. 81 vectors produced by pass 3 Test12= 9.29D-15 1.19D-09 XBig12= 1.34D-03 5.44D-03. 70 vectors produced by pass 4 Test12= 9.29D-15 1.19D-09 XBig12= 3.75D-07 7.20D-05. 17 vectors produced by pass 5 Test12= 9.29D-15 1.19D-09 XBig12= 3.38D-11 8.81D-07. 2 vectors produced by pass 6 Test12= 9.29D-15 1.19D-09 XBig12= 8.24D-15 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 413 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.713 11.850 118.838 -0.097 -0.035 104.714 506.018 27.649 297.983 -0.403 0.042 201.522 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1242.900S 2018-04-18T06:46:43.000+02:00 -18.82367 -18.80219 -18.80186 -14.21492 -14.03351 -10.02771 -9.98314 -9.97766 -9.97115 -9.95871 -9.94807 -9.93071 -9.92145 -9.92143 -9.92137 -9.92035 -9.92030 -1.11086 -1.00730 -0.95542 -0.89846 -0.79392 -0.78849 -0.74796 -0.71743 -0.68896 -0.66408 -0.64053 -0.60520 -0.56400 -0.56139 -0.54273 -0.51121 -0.49568 -0.48672 -0.47269 -0.47249 -0.44678 -0.43961 -0.43200 -0.42516 -0.41097 -0.40874 -0.39095 -0.38809 -0.37925 -0.37434 -0.33774 -0.32889 -0.32126 -0.31165 -0.30993 -0.29379 -0.26930 -0.26447 -0.24811 -0.24227 -0.24095 -0.23748 -0.23609 -0.14091 -0.09026 -0.06241 -0.05509 -0.04973 0.04111 0.05339 0.06278 0.07890 0.08551 0.09744 0.10207 0.11909 0.12699 0.12714 0.13066 0.13727 0.13983 0.15248 0.15404 0.15576 0.16989 0.18697 0.19597 0.20714 0.20882 0.22906 0.22964 0.24732 0.24824 0.25226 0.26898 0.27717 0.28191 0.29497 0.29922 0.30438 0.31200 0.31414 0.32611 0.32734 0.32995 0.34295 0.35058 0.35231 0.35620 0.35770 0.37267 0.38563 0.38742 0.39218 0.39349 0.39620 0.40420 0.40632 0.41584 0.44046 0.44679 0.46452 0.47648 0.49756 0.50805 0.52503 0.52806 0.53888 0.54825 0.56873 0.58072 0.59783 0.60835 0.60854 0.60972 0.62053 0.62941 0.65058 0.66955 0.67420 0.71603 0.73385 0.73988 0.75949 0.79149 0.81351 0.81658 0.83757 0.85199 0.87558 0.88919 0.90315 0.91118 0.91307 0.94171 0.95970 0.98252 1.01340 1.01842 1.03936 1.08097 1.09673 1.14284 1.15154 1.17275 1.22039 1.23677 1.28809 1.34536 1.34861 1.37191 1.44031 1.48548 1.53625 1.72817 1.77356 22.25170 22.30981 22.44534 22.50621 22.53790 22.53845 22.58434 22.60101 22.64634 22.65355 22.69320 22.76359 31.34338 31.50364 41.44449 41.52929 41.54802 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 O O O N N C C C C C C C C C C C C H H H H H H H H H H -0.238577 -0.214445 -0.212758 -0.039977 0.032341 0.476780 -0.439598 -0.384241 -0.384229 0.157032 -0.224491 -0.224596 -0.282408 0.337484 -0.229000 -0.229127 -0.399977 0.238091 0.238357 0.234816 0.234712 0.269535 0.230858 0.230901 0.295691 0.233147 0.293680 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 O O O N N C C C C C C C C C C C C -0.238577 -0.214445 -0.212758 -0.039977 0.032341 0.476780 0.036850 -0.149425 -0.149518 0.157032 0.006367 0.006305 -0.012873 0.337484 0.004147 0.066564 -0.106297 0.00000 2.36443082e+00 3.55706847e-01 -1.19302036e-03 2.76713134e+02 1.18502341e+01 1.18838120e+02 -9.71723591e-02 -3.49229639e-02 1.04714375e+02 -12.3541 -1.6927 -0.0005 -0.0004 0.0006 5.0863 8.4814 15.5646 51.3031 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 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 5.3479 15.5440 51.2789 59.9691 78.7181 127.2957 145.2219 209.8036 243.1365 281.4946 324.7728 362.6563 401.3542 420.1756 426.2845 495.8768 501.8243 526.9377 562.1516 616.9144 619.5724 656.6568 676.8443 701.8949 747.6757 758.4540 772.9274 810.7263 844.1538 846.2251 853.0702 894.5508 931.9356 944.4164 955.3226 977.4054 977.9476 991.2826 992.6485 999.7153 1026.1474 1089.0847 1099.5643 1127.0090 1174.3316 1187.8245 1189.4778 1218.9125 1229.1074 1254.5472 1278.8061 1325.1029 1330.6407 1347.3287 1362.2910 1386.8829 1391.9439 1441.2058 1448.3216 1465.3827 1487.0751 1551.9746 1586.1757 1596.7171 1618.0266 3022.9383 3089.6002 3124.2488 3125.5532 3138.3715 3151.5180 3167.5453 3171.6895 3178.5248 3196.5165 5.2255 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