Gaussian 09 GINC-KIMIK2064 CBGUSER 000287310 EM64L-G09RevD.01 15-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 160.08979999999997 0 1 AuxInfo=1/0/N:9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:24O1O1NNNNCCCCC3C3HHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8s9;s1s3s7;s2s4s8;s7;s8;s9;s9;s10;s10;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12589.inp" -scrdir="/scratch/" chk=000287310.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 000287310 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 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 12 5 11 19 6 12 20 21 22 23 24 8 9 11 13 10 12 14 10 15 16 17 18 1.2216 1.2216 1.4188 1.3996 1.0192 1.4188 1.3996 1.0192 1.0315 1.0311 1.0315 1.0311 1.556 1.5501 1.5121 1.1144 1.5501 1.5121 1.1144 1.5461 1.0967 1.0968 1.0967 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 6 6 12 3 3 21 4 4 23 8 8 8 9 9 11 7 7 7 10 10 12 7 7 7 10 10 15 8 8 8 9 9 17 1 1 3 2 2 4 3 3 3 4 4 4 5 5 5 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 12 12 12 11 19 19 12 20 20 21 22 22 23 24 24 9 11 13 11 13 13 10 12 14 12 14 14 10 15 16 15 16 16 9 17 18 17 18 18 3 7 7 4 8 8 122.5516 112.6878 124.7584 122.5507 112.688 124.7609 109.4428 109.4431 105.2414 109.4259 109.4552 105.2416 89.8073 113.3044 112.2101 115.1058 113.9702 110.9683 89.8079 113.3025 112.2127 115.1009 113.9727 110.9694 90.1716 114.0361 114.975 114.6479 114.4723 107.9581 90.171 114.0354 114.9774 114.6467 114.4716 107.9586 119.6338 125.2664 115.0992 119.6345 125.265 115.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 11 11 19 19 5 5 19 19 12 12 20 20 6 6 20 20 9 9 9 11 11 11 13 13 13 8 8 8 11 11 11 13 13 13 8 8 9 9 13 13 7 7 7 12 12 12 14 14 14 7 7 10 10 14 14 7 7 7 15 15 15 16 16 16 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 21 22 21 22 1 7 1 7 23 24 23 24 2 8 2 8 10 12 14 10 12 14 10 12 14 10 15 16 10 15 16 10 15 16 1 3 1 3 1 3 9 17 18 9 17 18 9 17 18 2 4 2 4 2 4 8 17 18 8 17 18 8 17 18 59.9291 -54.9214 -119.5494 125.6001 0.3077 -179.9485 179.7221 -0.534 60.1039 -54.7442 -119.6747 125.4772 0.2066 179.9938 179.958 -0.2548 1.5536 118.9697 -114.3912 118.9753 -123.6086 3.0305 -114.3876 3.0285 129.6677 -1.5576 -118.814 115.7251 -117.3631 125.3805 -0.0804 112.7847 -4.4717 -129.9326 2.282 -177.4453 103.6898 -76.0375 -125.0081 55.2646 -1.5576 -118.8122 115.7247 -117.3602 125.3853 -0.0779 112.7884 -4.4662 -129.9293 2.2609 -177.5126 103.6657 -76.1078 -125.0321 55.1944 1.5635 118.275 -116.1661 118.2763 -125.0122 0.5467 -116.1638 0.5477 126.1066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 144 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= 4324 LenP2D= 14943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.14D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00356 0.00607 0.00915 0.01047 0.01140 0.01389 0.01686 0.01773 0.02364 0.02424 0.02755 0.03039 0.03624 0.03855 0.04106 0.04664 0.04683 0.04976 0.05019 0.05391 0.06130 0.06425 0.06457 0.06792 0.07603 0.08182 0.09002 0.11208 0.15575 0.15922 0.15998 0.16000 0.16040 0.16416 0.19615 0.21463 0.22001 0.23345 0.24622 0.25000 0.25007 0.25283 0.25545 0.26958 0.28409 0.31145 0.31379 0.32137 0.32539 0.34035 0.34046 0.34233 0.34350 0.40382 0.42245 0.42561 0.42587 0.42614 0.42647 0.43942 0.44470 0.44654 0.45683 0.81347 0.94662 RFO step: Lambda=-1.12719800D-08. 1 2 0.00066488 0.00000029 0.00000025 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 2.40125 2.40125 2.68575 2.62709 1.93006 2.68577 2.62707 1.93006 1.94708 1.94685 1.94709 1.94685 2.97275 2.97565 2.87037 2.08897 2.97558 2.87037 2.08896 2.95823 2.08091 2.08490 2.08091 2.08489 2.14981 2.01745 2.11573 2.14977 2.01746 2.11576 1.92340 1.92385 1.92086 1.92336 1.92384 1.92083 1.54040 2.02317 1.90790 2.04680 1.93567 1.96804 1.54040 2.02311 1.90786 2.04675 1.93574 1.96811 1.54511 2.03690 1.92935 2.05559 1.95240 1.91838 1.54516 2.03691 1.92929 2.05558 1.95239 1.91841 2.12392 2.14568 2.01355 2.12390 2.14563 2.01362 1.04932 -1.07428 -2.07132 2.08827 -0.00528 3.12775 3.11422 -0.03594 1.04835 -1.07516 -2.07172 2.08795 -0.00503 3.12820 3.11387 -0.03609 0.33036 2.41884 -1.61696 2.41891 -1.77579 0.47159 -1.61689 0.47159 2.71897 -0.33233 -2.43706 1.63716 -2.39959 1.77887 -0.43010 1.58817 -0.51657 -2.72553 -0.76121 2.38907 1.02374 -2.10917 -2.97889 0.17139 -0.33234 -2.43709 1.63714 -2.39952 1.77892 -0.43004 1.58812 -0.51663 -2.72559 -0.76293 2.38714 1.02195 -2.11116 -2.98055 0.16952 0.33195 2.42013 -1.61559 2.42010 -1.77491 0.47256 -1.61563 0.47255 2.72002 -0.00003 -0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00008 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00003 0.00002 -0.00003 0.00003 0.00001 -0.00003 0.00006 -0.00009 0.00011 -0.00005 -0.00001 -0.00001 0.00005 -0.00008 0.00011 -0.00004 -0.00001 -0.00001 0.00008 -0.00013 0.00018 -0.00010 0.00008 -0.00006 0.00009 -0.00013 0.00018 -0.00010 0.00008 -0.00006 -0.00003 -0.00001 0.00004 -0.00004 -0.00001 0.00004 0.00044 0.00045 0.00010 0.00011 -0.00006 -0.00001 0.00030 0.00036 0.00045 0.00046 0.00012 0.00013 -0.00009 0.00003 0.00026 0.00038 -0.00041 -0.00045 -0.00043 -0.00045 -0.00049 -0.00047 -0.00043 -0.00047 -0.00045 0.00041 0.00052 0.00055 0.00049 0.00059 0.00063 0.00055 0.00066 0.00069 -0.00006 -0.00012 -0.00007 -0.00013 -0.00014 -0.00020 0.00041 0.00052 0.00055 0.00049 0.00059 0.00063 0.00055 0.00066 0.00070 0.00000 -0.00012 -0.00001 -0.00013 -0.00008 -0.00019 -0.00040 -0.00053 -0.00064 -0.00053 -0.00066 -0.00077 -0.00064 -0.00077 -0.00088 -0.00003 -0.00003 -0.00007 0.00003 0.00001 -0.00007 0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00006 -0.00005 0.00003 0.00005 0.00002 -0.00001 -0.00005 -0.00005 0.00002 0.00005 0.00001 -0.00005 -0.00002 -0.00003 0.00009 0.00001 0.00000 -0.00005 -0.00002 -0.00003 0.00009 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00054 0.00052 0.00023 0.00021 -0.00031 -0.00025 0.00002 0.00007 0.00055 0.00052 0.00023 0.00020 -0.00025 -0.00033 0.00009 0.00001 -0.00005 -0.00010 -0.00008 -0.00010 -0.00015 -0.00013 -0.00008 -0.00013 -0.00011 0.00005 0.00010 0.00015 0.00006 0.00011 0.00016 0.00000 0.00005 0.00010 -0.00045 -0.00050 -0.00047 -0.00052 -0.00042 -0.00047 0.00005 0.00010 0.00015 0.00006 0.00011 0.00016 0.00000 0.00006 0.00010 -0.00050 -0.00041 -0.00051 -0.00042 -0.00047 -0.00038 -0.00006 -0.00012 -0.00005 -0.00012 -0.00019 -0.00011 -0.00005 -0.00011 -0.00004 -0.00003 -0.00003 -0.00007 0.00005 0.00000 -0.00007 0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00005 0.00001 -0.00002 0.00005 0.00001 -0.00002 0.00007 -0.00009 0.00006 -0.00010 0.00002 0.00005 0.00007 -0.00009 0.00006 -0.00009 0.00002 0.00004 0.00009 -0.00018 0.00016 -0.00014 0.00017 -0.00005 0.00009 -0.00018 0.00016 -0.00014 0.00017 -0.00005 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00098 0.00097 0.00033 0.00031 -0.00037 -0.00026 0.00032 0.00043 0.00100 0.00098 0.00034 0.00033 -0.00034 -0.00030 0.00036 0.00039 -0.00046 -0.00055 -0.00051 -0.00055 -0.00064 -0.00060 -0.00051 -0.00060 -0.00056 0.00046 0.00062 0.00070 0.00055 0.00070 0.00078 0.00055 0.00071 0.00079 -0.00052 -0.00063 -0.00054 -0.00065 -0.00056 -0.00067 0.00046 0.00062 0.00070 0.00055 0.00070 0.00079 0.00056 0.00071 0.00079 -0.00050 -0.00053 -0.00052 -0.00055 -0.00054 -0.00057 -0.00046 -0.00065 -0.00069 -0.00065 -0.00085 -0.00088 -0.00069 -0.00088 -0.00091 2.40121 2.40122 2.68568 2.62714 1.93006 2.68570 2.62712 1.93006 1.94708 1.94685 1.94708 1.94685 2.97280 2.97566 2.87037 2.08895 2.97559 2.87037 2.08894 2.95822 2.08092 2.08487 2.08092 2.08486 2.14980 2.01745 2.11575 2.14975 2.01746 2.11578 1.92345 1.92386 1.92085 1.92341 1.92385 1.92081 1.54046 2.02308 1.90796 2.04670 1.93569 1.96809 1.54047 2.02302 1.90792 2.04665 1.93576 1.96815 1.54520 2.03672 1.92950 2.05546 1.95257 1.91833 1.54525 2.03673 1.92945 2.05544 1.95256 1.91836 2.12390 2.14569 2.01356 2.12388 2.14564 2.01363 1.05030 -1.07331 -2.07099 2.08858 -0.00565 3.12749 3.11454 -0.03551 1.04935 -1.07418 -2.07137 2.08828 -0.00536 3.12790 3.11422 -0.03570 0.32990 2.41829 -1.61747 2.41836 -1.77644 0.47099 -1.61740 0.47099 2.71841 -0.33186 -2.43644 1.63786 -2.39904 1.77957 -0.42932 1.58872 -0.51586 -2.72474 -0.76173 2.38844 1.02320 -2.10982 -2.97945 0.17072 -0.33187 -2.43647 1.63784 -2.39897 1.77962 -0.42925 1.58867 -0.51592 -2.72480 -0.76343 2.38661 1.02143 -2.11171 -2.98110 0.16894 0.33150 2.41948 -1.61627 2.41945 -1.77575 0.47168 -1.61632 0.47167 2.71910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.002148 0.000665 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.637043e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 12 5 11 19 6 12 20 21 22 23 24 8 9 11 13 10 12 14 10 15 16 17 18 1.2707 1.2707 1.4212 1.3902 1.0213 1.4212 1.3902 1.0213 1.0304 1.0302 1.0304 1.0302 1.5731 1.5746 1.5189 1.1054 1.5746 1.5189 1.1054 1.5654 1.1012 1.1033 1.1012 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 5 5 11 6 6 12 3 3 21 4 4 23 8 8 8 9 9 11 7 7 7 10 10 12 7 7 7 10 10 15 8 8 8 9 9 17 1 1 3 2 2 4 3 3 3 4 4 4 5 5 5 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 12 12 12 11 19 19 12 20 20 21 22 22 23 24 24 9 11 13 11 13 13 10 12 14 12 14 14 10 15 16 15 16 16 9 17 18 17 18 18 3 7 7 4 8 8 123.1752 115.5913 121.2225 123.1726 115.5917 121.2239 110.2028 110.2288 110.0574 110.2003 110.2281 110.0555 88.2581 115.9191 109.3148 117.2729 110.9056 112.7605 88.2582 115.9158 109.3122 117.2699 110.9096 112.7643 88.5285 116.7059 110.5435 117.7767 111.8645 109.9152 88.5313 116.7062 110.5402 117.7762 111.8636 109.9166 121.6915 122.9386 115.3679 121.6905 122.9357 115.372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 11 11 19 19 5 5 19 19 12 12 20 20 6 6 20 20 9 9 9 11 11 11 13 13 13 8 8 8 11 11 11 13 13 13 8 8 9 9 13 13 7 7 7 12 12 12 14 14 14 7 7 10 10 14 14 7 7 7 15 15 15 16 16 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 21 22 21 22 1 7 1 7 23 24 23 24 2 8 2 8 10 12 14 10 12 14 10 12 14 10 15 16 10 15 16 10 15 16 1 3 1 3 1 3 9 17 18 9 17 18 9 17 18 2 4 2 4 2 4 8 17 18 8 17 18 8 17 60.1214 -61.5514 -118.678 119.6491 -0.3024 179.2069 178.4315 -2.0593 60.0662 -61.6023 -118.7006 119.6309 -0.288 179.2328 178.4114 -2.0679 18.9283 138.5894 -92.6451 138.5936 -101.7454 27.0202 -92.641 27.02 155.7856 -19.0409 -139.6332 93.8022 -137.4861 101.9215 -24.643 90.9953 -29.597 -156.1616 -43.6141 136.8834 58.656 -120.8464 -170.6776 9.8199 -19.0414 -139.6347 93.8014 -137.4822 101.9245 -24.6394 90.9924 -29.6009 -156.1648 -43.7129 136.773 58.5534 -120.9607 -170.7732 9.7127 19.0195 138.6633 -92.5662 138.6613 -101.6948 27.0756 -92.5688 27.0751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.08979999999997 AuxInfo=1/0/N:9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:24O1O1NNNNCCCCC3C3HHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8s9;s1s3s7;s2s4s8;s7;s8;s9;s9;s10;s10;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.497755 0.000000 2.267649 4.930260 0.000000 4.929660 2.267645 6.117994 0.000000 2.770303 6.176076 1.418761 7.283543 0.000000 6.175863 2.770279 7.283852 1.418767 8.450067 0.000000 2.431445 2.866007 2.457824 3.830567 3.800663 5.033333 0.000000 2.866089 2.431430 3.830582 2.457810 5.033385 3.800648 1.555968 0.000000 3.448816 3.789173 3.217950 4.363695 4.526379 5.612877 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0.00212 -0.00266 -0.00686 -0.00481 -0.00598 0.01272 0.01282 -0.01390 -0.00845 0.01176 -0.01552 0.00581 -0.03352 0.02404 -0.10453 0.00069 0.10948 0.00962 0.02498 -0.01218 0.04223 0.03688 -0.01677 0.00689 0.01579 0.00686 0.01638 -0.00900 0.09407 0.08744 0.02471 -0.01415 0.00119 -0.00074 -0.09950 -0.08873 0.23810 -0.60016 -0.57990 0.06899 0.33315 -0.18853 -0.27925 -0.14008 0.01387 0.98264 -0.37831 0.99631 -0.32442 -0.08721 -0.25569 0.38649 -0.39060 0.32411 -0.15015 0.09441 0.04044 -0.18838 0.23353 -0.17219 -0.13084 0.02625 0.37174 0.10018 0.00476 -0.14137 0.30107 -0.24798 -0.06409 0.20876 0.00300 0.07330 0.04428 0.22680 -0.56907 0.12427 0.56629 0.06046 -0.07045 -0.08626 -0.33494 0.34334 0.63579 0.14642 0.04490 -0.11841 -0.47943 0.35413 -0.47918 -0.05961 -0.35950 0.35167 -0.06000 -0.14798 0.09843 -0.43747 -0.16124 0.90959 1.13881 -0.85019 0.83447 -0.79901 0.12979 -0.44015 -0.23485 -0.32602 -0.15261 -0.20862 -0.08174 0.30229 -0.04236 0.12957 -0.17704 -0.11179 0.07057 -0.06631 -0.11649 0.11969 0.14789 0.04653 -0.01753 -0.01093 -0.01896 -0.01120 -0.03094 0.01421 -0.05259 -0.05111 0.04455 0.04157 0.01505 0.01061 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13243 0.85927 0.97011 0.83029 1.28811 1.05093 1.07634 0.44104 0.34333 0.24261 1.13243 0.85927 0.97010 0.83031 1.28832 1.05073 1.07633 0.44106 0.34419 0.24178 1.15919 0.83118 0.82669 0.70412 0.91867 1.14654 1.02084 0.14324 0.42132 0.22339 1.15919 0.83118 0.82669 0.70413 0.91826 1.14762 1.02017 0.14291 0.42273 0.22231 1.15949 0.83092 0.85887 0.78112 0.93135 0.95382 1.12972 0.28366 0.18461 0.38453 1.15949 0.83092 0.85887 0.78113 0.93104 0.95416 1.12969 0.28357 0.18480 0.38443 1.17426 0.81402 0.72452 0.61386 0.86249 0.86925 0.91672 0.05629 0.05528 0.18836 1.17426 0.81402 0.72452 0.61389 0.86244 0.86956 0.91647 0.05632 0.05592 0.18780 1.17428 0.81424 0.72826 0.61911 0.90313 0.85028 0.91041 0.21167 0.09849 0.18690 1.17428 0.81424 0.72825 0.61913 0.90304 0.85016 0.91064 0.21163 0.09821 0.18722 1.17452 0.81401 0.79422 0.22266 0.88767 0.77542 0.83843 0.08915 0.16527 0.05506 1.17452 0.81401 0.79422 0.22259 0.88793 0.77461 0.83900 0.08914 0.16556 0.05471 0.50326 0.18517 0.50326 0.18510 0.51721 0.24544 0.51659 0.23955 0.51721 0.24543 0.51660 0.23961 0.49382 0.18007 0.49382 0.18007 0.49986 0.20116 0.50017 0.20170 0.49987 0.20113 0.50016 0.20172 0.0014 -2.2045 -0.0050 2.2045 -74.1910 -68.4612 -72.7035 -0.0011 0.2869 0.0152 -2.4058 3.3240 -0.9183 -0.0011 0.2869 0.0152 0.1657 -13.2562 -0.4641 0.0346 -1.8216 -0.1346 0.0711 -20.3733 -0.0312 -0.8832 -2814.0926 -495.2676 -299.0980 -0.3400 -450.8709 -0.4883 -0.2746 -126.2416 -0.5522 -449.7740 -550.6284 -148.6496 -0.0829 -47.3017 -0.2771 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:24O1O1NNNNCCCCC3C3HHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8s9;s1s3s7;s2s4s8;s7;s8;s9;s9;s10;s10;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.005849 0.000000 2.324505 4.668384 0.000000 4.666022 2.324490 5.220105 0.000000 2.837521 5.948698 1.421238 6.246827 0.000000 5.946118 2.837447 6.246774 1.421246 7.207060 0.000000 2.453720 3.058185 2.459505 3.744569 3.809016 4.984578 0.000000 3.057714 2.453690 3.745196 2.459554 4.985270 3.809046 1.573110 0.000000 3.183787 3.950771 3.658285 4.639028 4.910387 5.946200 1.574647 2.191711 0.000000 3.950980 3.182943 4.638879 3.659078 5.946093 4.911162 2.191684 1.574607 1.565429 0.000000 1.270684 4.168292 1.390194 4.390008 2.472826 5.607097 1.518937 2.621203 2.641714 3.515871 0.000000 4.167373 1.270689 4.391187 1.390186 5.608406 2.472797 2.621158 1.518937 3.515849 2.641638 3.592752 0.000000 3.358324 2.627740 2.560550 3.961782 3.979691 4.995302 1.105437 2.201596 2.223454 2.700397 2.197356 2.681220 0.000000 2.627052 3.358426 3.962482 2.560539 4.996137 3.979707 2.201558 1.105432 2.700432 2.223467 2.681240 2.197399 3.077608 0.000000 4.009571 4.441343 4.030839 5.520665 5.277039 6.748010 2.291420 3.143940 1.101171 2.295610 3.314713 4.280828 2.517671 3.779893 0.000000 2.832733 4.851917 3.868692 5.135273 4.911873 6.519645 2.217210 2.723697 1.103280 2.225801 2.723707 4.208537 3.104415 2.799582 1.804845 0.000000 4.441664 4.008532 5.520524 4.032085 6.747928 5.278327 3.143926 2.291389 2.295604 1.101172 4.280891 3.314664 3.779865 2.517720 3.000094 2.533492 0.000000 4.852003 2.831397 5.135083 3.869589 6.519481 4.912788 2.723625 2.217129 2.225785 1.103275 4.208491 2.723531 2.799485 3.104390 2.533485 3.115862 1.804857 0.000000 3.242420 4.390990 1.021344 5.370866 2.077756 6.278161 2.618673 3.970137 3.831351 4.761721 2.108979 4.400278 2.271784 4.433226 4.003772 4.282139 5.753942 5.043541 0.000000 4.387667 3.242416 5.369822 1.021343 6.276987 2.077768 3.969182 2.618779 4.762033 3.832751 4.398281 2.108986 4.432198 2.271726 5.754276 5.043875 4.006012 4.283696 5.702382 0.000000 2.836021 6.038570 2.023108 5.994245 1.030351 6.883850 4.159739 5.072898 5.375718 6.225983 2.758309 5.579316 4.425148 4.925141 5.904210 5.331222 6.964560 6.857467 2.749356 5.931456 0.000000 2.856827 6.646819 2.023324 6.886859 1.030229 7.951762 4.157228 5.386094 4.983088 6.176805 2.767506 6.223940 4.479441 5.305302 5.297336 4.788993 6.890791 6.836710 2.754323 6.824852 1.688520 0.000000 6.036185 2.835323 5.994071 2.023087 6.884052 1.030354 5.071581 4.159391 6.225204 5.375533 5.577850 2.757895 4.923310 4.425333 6.963460 6.857016 5.904643 5.330769 5.932355 2.749454 6.545822 7.716890 0.000000 6.644862 2.857264 6.887832 2.023325 7.952704 1.030231 5.386267 4.157522 6.177569 4.984184 6.223476 2.767778 5.305699 4.479278 6.891782 6.837294 5.298528 4.790524 6.827200 2.754239 7.717480 8.686059 1.688505 0.000000 1.2803337 0.5308266 0.4430938 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23724 LenC2= 4350 LenP2D= 14941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.68D-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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -604.190708626819 -604.052581617445 0.138127009374 -604.404725331741 -0.352143714297 -604.456838124919 -0.052112793178 -604.471126802315 -0.014288677396 -604.472672437536 -0.001545635220 -604.472775899535 -0.000103461999 -604.472782942642 -0.000007043107 -604.472705837159 0.000077105483 -604.472705899276 -0.000000062117 -604.472706045655 -0.000000146379 -604.472706076034 -0.000000030378 -604.472706100992 -0.000000024958 -604.472706101296 -0.000000000304 -604.472706101308 -0.000000000013 -604.472706101309 -0.000000000001 -604.472706101 16 6.022790326353e+02 -2.859418844329e+03 9.298839804645e+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= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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. 5.68282128e-04 -8.67308700e-01 -1.95296502e-03 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 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004689354 0.027676216 -0.062249824 -0.004755690 0.027306256 0.062401600 -0.001528617 -0.003703558 0.006404694 0.001491211 -0.003757013 -0.006375881 0.004469752 0.005476604 -0.009017519 -0.004457600 0.005472527 0.009015930 -0.002423736 0.011412520 0.003882470 0.002396018 0.011425998 -0.003817365 0.004127441 -0.013389726 0.006380380 -0.004077579 -0.013358038 -0.006453044 0.004224711 -0.018947106 0.058713233 -0.004157460 -0.018561451 -0.058839289 0.001369385 -0.001899707 -0.005688196 -0.001372611 -0.001930429 0.005681093 -0.000910719 -0.002123624 0.003375258 0.003596974 -0.000918968 -0.001413807 0.000913197 -0.002107248 -0.003384596 -0.003603126 -0.000939516 0.001410952 -0.005969162 -0.001866675 0.000010885 0.005988554 -0.001815624 -0.000045022 -0.000976856 0.004002009 0.004464363 0.002472136 -0.005726632 -0.000099487 0.000939814 0.004018740 -0.004451510 -0.002445393 -0.005745553 0.000094682 0.062401600 0.016027836 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -604.486167962880 -604.486220190623 -0.000052227742 -604.486220378186 -0.000000187563 -604.486220412542 -0.000000034356 -604.486220498449 -0.000000085907 -604.486220506607 -0.000000008158 -604.486220506676 -0.000000000069 -604.486220506702 -0.000000000026 -604.486220507 8 6.017353017648e+02 -2.849074846057e+03 9.250627807575e+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= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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. (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 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 -18.739104 -18.739088 -14.056294 -14.056281 -14.024476 -14.024465 -10.003546 -10.003531 -9.923454 -9.923390 -9.906211 -9.906143 -0.959087 -0.957699 -0.894668 -0.894539 -0.789318 -0.745015 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1.292209 1.396675 1.396983 1.405290 1.506241 1.697697 1.705374 22.370493 22.455548 22.564053 22.596051 22.642545 22.699007 31.395603 31.395628 31.460171 31.466175 41.554281 41.556082 29.117908 29.117908 22.046880 22.046892 22.050488 22.050488 15.957148 15.957224 15.957083 15.955605 15.958846 15.957130 2.306000 2.324823 2.296201 2.309696 1.451430 1.956780 1.921563 1.623814 1.561621 1.645935 1.673544 1.468158 1.461586 1.080484 1.309246 1.317487 1.712823 1.524804 1.450985 1.362807 1.433232 1.659764 1.869151 1.872438 1.419734 1.500003 1.546687 1.384610 2.010156 2.037605 1.971421 1.835565 2.085967 2.307931 2.137052 2.090504 1.506141 1.627197 1.245857 1.350638 1.505070 1.205520 1.629593 1.330077 2.183607 1.683903 1.368503 1.373270 1.366277 1.517878 1.471485 1.523224 1.785988 1.727138 1.227402 1.365788 1.227034 1.405846 2.100186 1.590243 1.746855 1.478386 1.580061 2.007095 1.989981 2.093416 1.836635 1.871844 2.122218 2.782505 2.027215 2.248404 2.187702 2.242426 1.833623 2.324882 2.247120 2.815642 2.102690 2.027509 2.638001 1.837939 2.485944 2.076088 1.915716 2.199654 2.023523 2.020412 2.018774 2.583164 2.571424 2.504919 2.527673 2.780503 2.911793 2.808984 2.759757 2.736299 2.754168 2.827193 3.128000 3.198587 3.036578 2.984090 2.767196 2.916029 2.793574 2.991252 2.888165 2.732174 3.039444 2.758643 3.165326 3.072764 3.404943 3.640307 3.326903 3.071094 5.117387 5.138685 57.418892 57.401350 57.406242 57.395177 57.403674 57.365208 80.092488 80.092540 80.053858 80.054691 105.844733 105.844083 6.017353017648D+02 PT1581.200S 2018-04-15T13:10:17.000+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 O N N N N C C C C C C H H H H H H H H H H H H -0.234463 -0.234518 -0.395168 -0.395184 -0.498102 -0.498116 -0.275046 -0.275189 -0.496768 -0.496800 0.183599 0.183728 0.311574 0.311637 0.237343 0.243858 0.237362 0.243793 0.326112 0.326109 0.298975 0.298138 0.299005 0.298119 0.00000 -14.02446 -10.00355 -10.00353 -9.92345 -9.92339 -9.90621 -9.90614 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22.37049 22.45555 22.56405 22.59605 22.64254 22.69901 31.39560 31.39563 31.46017 31.46618 41.55428 41.55608 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|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 -18.73910 -18.73909 -14.05629 -14.05628 -14.02448 -14.02446 -10.00355 -10.00353 -9.92345 -9.92339 -9.90621 -9.90614 -0.95909 -0.95770 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13252 0.85920 0.97307 0.84857 1.18068 1.15268 1.04411 0.41424 0.42624 0.24021 1.13252 0.85920 0.97307 0.84857 1.18103 1.15274 1.04371 0.41422 0.42641 0.24007 1.15920 0.83116 0.82910 0.70400 1.00930 1.07259 0.99816 0.26150 0.33499 0.17761 1.15920 0.83116 0.82910 0.70399 1.00876 1.07278 0.99851 0.26086 0.33498 0.17825 1.15942 0.83104 0.85118 0.77009 0.88276 0.96011 1.18711 0.17337 0.23802 0.45233 1.15942 0.83104 0.85119 0.77010 0.88239 0.96194 1.18563 0.17312 0.24008 0.45051 1.17432 0.81404 0.72639 0.63136 0.84839 0.86318 0.91313 0.09095 0.07702 0.13361 1.17432 0.81404 0.72639 0.63136 0.84837 0.86340 0.91295 0.09088 0.07720 0.13343 1.17433 0.81425 0.72927 0.63480 0.87242 0.83583 0.93160 0.10646 0.12494 0.23992 1.17433 0.81425 0.72926 0.63481 0.87229 0.83572 0.93188 0.10638 0.12418 0.24074 1.17459 0.81404 0.79409 0.24365 0.83597 0.79259 0.84297 0.12960 0.14653 0.02190 1.17459 0.81404 0.79409 0.24368 0.83634 0.79225 0.84295 0.12952 0.14623 0.02231 0.51164 0.21468 0.51163 0.21467 0.51647 0.24977 0.51083 0.24714 0.51647 0.24977 0.51082 0.24709 0.49275 0.18085 0.49274 0.18084 0.49695 0.19747 0.49707 0.19769 0.49695 0.19747 0.49708 0.19770 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 O N N N N C C C C C C H H H H H H H H H H H H -0.271522 -0.271536 -0.377609 -0.377601 -0.505433 -0.505423 -0.272396 -0.272351 -0.463822 -0.463849 0.204059 0.204001 0.273680 0.273701 0.233764 0.242034 0.233764 0.242087 0.326402 0.326420 0.305584 0.305236 0.305582 0.305227 0.00000 1.08333726e-03 -1.42955102e-01 -7.47239159e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0028 -0.3634 -0.0002 0.3634 -70.7237 -67.4002 -75.8467 -0.0203 5.3346 0.0337 0.5998 3.9234 -4.5232 -0.0203 5.3346 0.0337 0.1321 -4.6591 -0.3878 0.1908 -2.6483 -0.1307 -0.0261 -10.4907 -0.0768 -21.0391 -1890.6787 -826.8748 -315.0041 -0.0411 -194.0627 0.1977 -0.6296 -60.5406 -0.8211 -504.3998 -496.5941 -210.5086 0.0448 -97.8057 -0.7280 0 -604.4862205 9.139E-9 1.572E-5 0.4459409,2.9169419,-3.3628828,-0.0151087,3.9661325,0.0250904 C01 [X(C6H12N4O2)] 0.0010833 -0.1429551 -0.0000747 @ -0.000007002 -0.000002872 0.000028401 0.000006586 -0.000002393 -0.000028514 0.000023151 0.000036047 0.000006747 -0.000023396 0.000035112 -0.000007316 -0.000013384 -0.000024787 -0.000004200 0.000013155 -0.000024905 0.000003650 -0.000003581 0.000016201 0.000024424 0.000003304 0.000016401 -0.000024040 0.000006003 -0.000007403 -0.000037660 -0.000006043 -0.000008396 0.000038046 -0.000000683 -0.000019555 -0.000047459 0.000001914 -0.000018319 0.000047566 0.000005182 -0.000002695 -0.000002941 -0.000005265 -0.000002869 0.000003014 -0.000005181 0.000005486 0.000005886 0.000003044 -0.000005704 0.000010462 0.000005035 0.000005229 -0.000005031 -0.000003314 -0.000005395 -0.000009828 -0.000001770 -0.000001045 -0.000000773 0.000001957 -0.000001447 0.000000551 0.000002666 0.000002301 0.000002746 -0.000003899 0.000004019 -0.000004410 -0.000002538 0.000002768 -0.000003424 0.000004057 0.000004220 0.000004102 160.08979999999997 AuxInfo=1/0/N:9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:24O1O1NNNNCCCCC3C3HHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8s9;s1s3s7;s2s4s8;s7;s8;s9;s9;s10;s10;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000287310 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H12N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.08979999999997 0 1 AuxInfo=1/0/N:9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:24O1O1NNNNCCCCC3C3HHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8s9;s1s3s7;s2s4s8;s7;s8;s9;s9;s10;s10;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13336.inp" -scrdir="/scratch/" chk=000287310-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 000287310 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 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 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| 0.000153 0.000039 0.052582 0.024462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.068571e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 717.7905695013 144 336 144 46 46 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 0 160.08979999999997 AuxInfo=1/0/N:9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:24O1O1NNNNCCCCC3C3HHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8s9;s1s3s7;s2s4s8;s7;s8;s9;s9;s10;s10;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.005849 0.000000 2.324505 4.668384 0.000000 4.666022 2.324488 5.220104 0.000000 2.837521 5.948698 1.421238 6.246826 0.000000 5.946118 2.837446 6.246773 1.421246 7.207060 0.000000 2.453719 3.058185 2.459505 3.744568 3.809016 4.984578 0.000000 3.057714 2.453690 3.745196 2.459553 4.985270 3.809046 1.573109 0.000000 3.183787 3.950772 3.658285 4.639028 4.910388 5.946200 1.574647 2.191712 0.000000 3.950979 3.182943 4.638878 3.659077 5.946093 4.911162 2.191683 1.574607 1.565430 0.000000 1.270685 4.168292 1.390194 4.390008 2.472826 5.607096 1.518936 2.621203 2.641714 3.515871 0.000000 4.167373 1.270689 4.391186 1.390186 5.608406 2.472797 2.621157 1.518936 3.515850 2.641637 3.592752 0.000000 3.358324 2.627740 2.560549 3.961781 3.979691 4.995301 1.105437 2.201596 2.223455 2.700397 2.197355 2.681219 0.000000 2.627051 3.358426 3.962482 2.560539 4.996137 3.979707 2.201557 1.105432 2.700432 2.223466 2.681239 2.197399 3.077607 0.000000 4.009571 4.441344 4.030839 5.520664 5.277039 6.748010 2.291420 3.143941 1.101171 2.295611 3.314713 4.280828 2.517672 3.779892 0.000000 2.832733 4.851917 3.868692 5.135272 4.911874 6.519645 2.217210 2.723698 1.103280 2.225801 2.723707 4.208537 3.104415 2.799582 1.804845 0.000000 4.441664 4.008532 5.520523 4.032084 6.747928 5.278327 3.143926 2.291390 2.295604 1.101172 4.280891 3.314664 3.779865 2.517720 3.000094 2.533492 0.000000 4.852003 2.831397 5.135082 3.869589 6.519481 4.912788 2.723625 2.217130 2.225785 1.103275 4.208490 2.723531 2.799485 3.104389 2.533485 3.115862 1.804857 0.000000 3.242421 4.390991 1.021343 5.370866 2.077755 6.278160 2.618674 3.970137 3.831352 4.761721 2.108979 4.400278 2.271784 4.433226 4.003772 4.282139 5.753942 5.043542 0.000000 4.387668 3.242416 5.369822 1.021343 6.276988 2.077767 3.969182 2.618779 4.762034 3.832751 4.398282 2.108986 4.432198 2.271727 5.754276 5.043875 4.006012 4.283696 5.702383 0.000000 2.836021 6.038571 2.023109 5.994245 1.030350 6.883849 4.159739 5.072898 5.375719 6.225983 2.758309 5.579316 4.425148 4.925141 5.904211 5.331222 6.964561 6.857467 2.749356 5.931457 0.000000 2.856828 6.646820 2.023325 6.886859 1.030230 7.951762 4.157228 5.386095 4.983089 6.176805 2.767507 6.223941 4.479441 5.305302 5.297336 4.788994 6.890792 6.836710 2.754323 6.824853 1.688520 0.000000 6.036185 2.835322 5.994071 2.023088 6.884052 1.030353 5.071581 4.159391 6.225205 5.375533 5.577850 2.757895 4.923310 4.425334 6.963460 6.857016 5.904643 5.330769 5.932355 2.749455 6.545823 7.716891 0.000000 6.644861 2.857263 6.887831 2.023325 7.952704 1.030231 5.386266 4.157521 6.177569 4.984183 6.223476 2.767778 5.305698 4.479278 6.891781 6.837294 5.298528 4.790524 6.827200 2.754238 7.717480 8.686059 1.688505 0.000000 C6H12N4O2 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 0 160.08979999999997 AuxInfo=1/0/N:9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:24O1O1NNNNCCCCC3C3HHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8s9;s1s3s7;s2s4s8;s7;s8;s9;s9;s10;s10;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2803338 0.5308267 0.4430938 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= 4350 LenP2D= 14941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.68D-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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -604.191000558978 -603.935934104882 0.255066454096 -604.408168967689 -0.472234862807 -604.472527408774 -0.064358441085 -604.484243483468 -0.011716074694 -604.485857631363 -0.001614147895 -604.486011759364 -0.000154128002 -604.486023579248 -0.000011819883 -604.486193694819 -0.000170115572 -604.486193032579 0.000000662240 -604.486193965788 -0.000000933209 -604.486194004527 -0.000000038739 -604.486194023172 -0.000000018645 -604.486194023639 -0.000000000467 -604.486194023672 -0.000000000032 -604.486194023702 -0.000000000030 -604.486194023701 0.000000000001 -604.486194024 17 6.017353992079e+02 -2.849075081262e+03 9.250629185293e+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= 402653184 MDV= 348068391 LenX= 348068391 LenY= 348047214 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033408. 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= 6.01D-15 1.33D-09 XBig12= 1.44D+02 6.04D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.01D-15 1.33D-09 XBig12= 9.31D+01 2.06D+00. 72 vectors produced by pass 2 Test12= 6.01D-15 1.33D-09 XBig12= 2.94D-01 6.71D-02. 72 vectors produced by pass 3 Test12= 6.01D-15 1.33D-09 XBig12= 2.29D-04 1.67D-03. 45 vectors produced by pass 4 Test12= 6.01D-15 1.33D-09 XBig12= 1.44D-08 1.10D-05. 3 vectors produced by pass 5 Test12= 6.01D-15 1.33D-09 XBig12= 1.21D-12 1.11D-07. 1 vectors produced by pass 6 Test12= 6.01D-15 1.33D-09 XBig12= 4.26D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 337 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.915 0.000 96.377 -1.177 -0.009 87.311 150.538 -0.004 142.915 -2.143 -0.063 193.788 (Enter /mnt/data/applications/G09/g09/l716.exe) PT780.100S 2018-04-15T13:13:38.000+02:00 -18.73910 -18.73908 -14.05629 -14.05628 -14.02448 -14.02447 -10.00354 -10.00352 -9.92346 -9.92339 -9.90621 -9.90614 -0.95908 -0.95770 -0.89467 -0.89454 -0.78931 -0.74501 -0.73850 -0.62761 -0.62500 -0.55640 -0.55294 -0.51065 -0.48566 -0.47871 -0.46703 -0.46642 -0.46044 -0.44150 -0.39860 -0.38125 -0.37934 -0.35092 -0.34723 -0.34466 -0.30373 -0.29878 -0.28722 -0.28412 -0.23148 -0.23033 -0.22226 -0.22094 -0.21135 -0.20648 -0.04114 -0.03273 0.04293 0.04988 0.05888 0.06256 0.08456 0.08787 0.10271 0.11087 0.12526 0.13143 0.13857 0.13882 0.15413 0.16814 0.17144 0.18113 0.20308 0.21171 0.21976 0.22921 0.24752 0.25340 0.27104 0.29147 0.30844 0.31731 0.31944 0.35243 0.35747 0.37283 0.37566 0.39301 0.39599 0.39896 0.40344 0.43406 0.44233 0.45769 0.47529 0.48117 0.48250 0.49081 0.51077 0.51627 0.51993 0.52405 0.53749 0.54710 0.58115 0.62410 0.63180 0.64559 0.65105 0.74828 0.77461 0.78089 0.79685 0.80333 0.83186 0.83557 0.86382 0.90193 0.92495 0.92964 0.93204 0.93543 0.96132 0.96765 1.01854 1.01895 1.07954 1.09074 1.10879 1.11722 1.14383 1.19517 1.26113 1.29220 1.39665 1.39698 1.40529 1.50625 1.69770 1.70537 22.37050 22.45555 22.56405 22.59605 22.64254 22.69901 31.39560 31.39563 31.46017 31.46618 41.55429 41.55609 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 O N N N N C C C C C C H H H H H H H H H H H H -0.271523 -0.271535 -0.377595 -0.377586 -0.505446 -0.505436 -0.272334 -0.272292 -0.463914 -0.463947 0.204024 0.203965 0.273680 0.273697 0.233794 0.242073 0.233794 0.242129 0.326395 0.326414 0.305591 0.305236 0.305589 0.305227 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N N C C C C C C -0.271523 -0.271535 -0.051200 -0.051172 0.105380 0.105381 0.001346 0.001405 0.011953 0.011976 0.204024 0.203965 0.00000 9.56374263e-04 1.42996214e-01 -1.40679309e-04 1.09914981e+02 -6.42106786e-05 9.63768189e+01 -1.17734403e+00 -9.24023900e-03 8.73114224e+01 -6.1455 -4.6416 0.0006 0.0010 0.0010 10.9943 14.2072 24.2772 64.9683 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 13.5779 24.1337 64.9643 111.4039 116.7275 129.2609 133.9002 164.6249 211.1257 225.6903 267.9025 298.4714 307.4929 370.9630 390.8158 565.1584 573.9089 574.6341 694.6620 706.2724 715.7350 756.9717 775.7783 777.3442 834.4794 865.8665 914.0220 947.6232 983.3209 986.1339 1041.1410 1056.1227 1074.5614 1109.6028 1144.4536 1193.1748 1200.9496 1206.7403 1239.4082 1240.7509 1253.1287 1256.7755 1284.6110 1284.9794 1332.4578 1375.8488 1439.9086 1445.0422 1457.4408 1467.7571 1609.4847 1613.9092 1678.8645 1679.5333 3021.8804 3025.7241 3031.7178 3031.7723 3097.7437 3115.1312 3392.2052 3392.2516 3507.2592 3507.2914 3547.1445 3547.3226 6.4638 6.0998 4.9505 1.8199 1.3038 1.8751 2.3296 2.6374 3.0452 3.4295 4.8221 3.7182 4.8802 4.7196 4.8154 3.2553 1.1647 1.1984 2.7600 2.7798 3.9597 3.8135 1.8791 1.6694 1.5709 3.6681 2.1797 2.6606 3.4958 5.5733 3.0391 2.2933 1.7364 2.2700 3.0518 1.3542 1.4721 1.1406 1.6388 1.5947 1.7541 1.6366 1.1633 1.1628 1.6135 1.6010 1.7379 1.7852 1.0861 1.1535 7.0158 6.5777 1.0632 1.0633 1.0851 1.0574 1.0845 1.0621 1.1087 1.1081 1.0428 1.0428 1.0986 1.0986 1.0796 1.0796 0.0007 0.0021 0.0123 0.0133 0.0105 0.0185 0.0246 0.0421 0.0800 0.1029 0.2039 0.1952 0.2719 0.3827 0.4333 0.6126 0.2260 0.2332 0.7847 0.8170 1.1951 1.2875 0.6663 0.5943 0.6445 1.6203 1.0729 1.4077 1.9915 3.1933 1.9410 1.5071 1.1813 1.6467 2.3551 1.1359 1.2509 0.9787 1.4832 1.4465 1.6229 1.5230 1.1310 1.1312 1.6878 1.7856 2.1229 2.1963 1.3592 1.4641 10.7078 10.0945 1.7656 1.7672 5.8384 5.7036 5.8728 5.7520 6.2685 6.3355 7.0700 7.0701 7.9622 7.9623 8.0035 8.0040 4.2271 1.9442 3.2319 19.2447 27.4102 3.2189 1.6293 4.0297 9.0412 4.1272 20.8718 38.2111 28.8845 0.0088 4.2664 4.1724 128.0642 164.3444 13.5625 3.4336 0.3131 1.9739 177.9149 89.3527 5.4072 9.3576 1.1169 10.1164 23.7954 0.1272 0.3373 0.0917 0.0980 9.4287 17.1965 0.5795 8.7817 2.9625 1.7591 22.2690 36.6355 41.4045 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