Gaussian 09 GINC-KIMIK2080 CBGUSER 000281492 EM64L-G09RevD.01 23-Mar-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 140.09839999999997 0 1 AuxInfo=1/0/N:8,9,10,5,11,7,4,6,3,2,1/E:(1,2)/CRV:5.2,6.3,9.1,11.1/rA:23O1NN1CCCC3CCCC2HHHHHHHHHHHH/rB:;;;s4;s2s5;s1s2s4;s4;s4;s6;s3s6;s5;s5;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22211.inp" -scrdir="/scratch/" chk=000281492.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 000281492 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 4 4 4 4 5 5 5 6 6 8 8 8 9 9 9 10 10 10 7 6 7 14 11 5 7 8 9 6 12 13 10 11 15 16 17 18 19 20 21 22 23 1.209 1.4823 1.4062 1.0107 1.153 1.5533 1.5514 1.5282 1.5262 1.5574 1.1047 1.1037 1.5293 1.4865 1.0999 1.0958 1.0974 1.0962 1.0957 1.1009 1.0983 1.0978 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 5 7 7 8 4 4 4 6 6 12 2 2 2 5 5 10 1 1 2 4 4 4 15 15 16 4 4 4 18 18 19 6 6 6 21 21 22 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 14 14 7 8 9 8 9 9 6 12 13 12 13 13 5 10 11 10 11 11 2 4 4 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 114.1251 121.6556 124.2114 104.5173 111.6545 111.9784 107.8921 108.8896 111.5515 107.2295 110.8827 111.4578 110.3717 111.7324 105.2215 104.1385 111.5872 108.866 113.3729 109.9697 108.7756 122.4709 129.1445 108.3845 111.1648 111.5928 112.1148 107.1331 107.013 107.5543 112.2843 111.5853 110.8396 107.8491 106.7226 107.2971 112.1764 111.5374 111.3553 107.0128 106.9195 107.563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 3 3 11 11 6 6 16 16 -1 -2 179.9006 estimate D2E/DX2|estimate D2E/DX2 180.104 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 7 7 7 14 14 14 6 6 14 14 7 7 7 8 8 8 9 9 9 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 12 12 12 13 13 13 2 2 2 5 5 5 11 11 11 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 5 10 11 5 10 11 1 4 1 4 6 12 13 6 12 13 6 12 13 1 2 1 2 1 2 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 10 11 2 10 11 2 10 11 21 22 23 21 22 23 21 22 23 7.7004 130.3592 -109.5747 -173.2772 -50.6184 69.4477 -179.9066 0.0303 1.0996 -178.9635 12.248 -108.3094 134.8251 -104.1281 135.3144 18.4489 129.9671 9.4096 -107.4559 172.1503 -7.7811 -68.8931 111.1755 52.3348 -127.5965 172.5896 -67.8739 52.8541 58.2848 177.8214 -61.4506 -61.2712 58.2653 178.9933 -54.936 66.2869 -174.1928 60.1388 -178.6383 -59.118 179.103 -59.6742 59.8461 -12.1877 -133.667 104.3202 108.6935 -12.7859 -134.7986 -134.594 103.9266 -18.0861 63.7128 -176.2512 -56.0769 -179.0822 -59.0463 61.1281 -56.4064 63.6295 -176.1961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3962 LenP2D= 14273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.57D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00368 0.00383 0.00418 0.00659 0.01000 0.02228 0.03470 0.04162 0.04412 0.04997 0.05467 0.05487 0.05522 0.05570 0.05642 0.05696 0.05735 0.05763 0.06538 0.07125 0.07257 0.07777 0.08319 0.09965 0.12449 0.14173 0.14868 0.15795 0.15922 0.15975 0.16000 0.16003 0.16004 0.16025 0.16052 0.16082 0.17489 0.21010 0.23483 0.25324 0.26183 0.27208 0.28673 0.29350 0.29799 0.32538 0.33083 0.33249 0.33426 0.33596 0.33700 0.33844 0.33904 0.33937 0.34012 0.34117 0.34161 0.34395 0.41306 0.45853 0.84576 1.19438 RFO step: Lambda=-1.02516706D-07. 1 2 0.00101758 0.00000056 0.00000069 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.37674 2.79139 2.63567 1.93159 2.25545 2.94288 2.93176 2.94008 2.91771 2.97644 2.08818 2.08258 2.92595 2.82681 2.08632 2.08907 2.08785 2.08877 2.08910 2.08605 2.08685 2.08566 2.08525 2.01102 2.13898 2.12363 1.79728 1.95879 1.97081 1.88411 1.92355 1.92367 1.85534 1.92215 1.97083 1.87544 1.94703 1.89090 1.77115 1.95970 1.92704 1.96852 1.93965 1.89612 2.18350 2.21544 1.88417 1.92094 1.91879 1.95540 1.89323 1.88703 1.88695 1.94607 1.93030 1.91754 1.89191 1.88090 1.89569 1.94474 1.92501 1.90463 1.88630 1.90045 1.90210 3.15934 3.14126 0.27816 2.38453 -1.77980 -3.00934 -0.90297 1.21589 3.10325 -0.02584 0.10615 -3.02294 0.40560 -1.62087 2.54600 -1.61619 2.64052 0.52420 2.47974 0.45327 -1.66305 2.91114 -0.24324 -1.29743 1.83136 0.80436 -2.35003 3.00396 -1.19480 0.90380 1.03535 3.11977 -1.06482 -1.06637 1.01805 3.11665 -0.93739 1.16912 -3.02152 1.06184 -3.11483 -1.02228 3.13967 -1.03700 1.05555 -0.41397 -2.51414 1.63486 1.64369 -0.45647 -2.59066 -2.56932 1.61370 -0.52049 1.13650 -3.05171 -0.96270 3.12475 -1.06346 1.02555 -0.99997 1.09500 -3.09917 -0.00014 0.00000 -0.00002 -0.00001 0.00010 0.00000 0.00001 -0.00002 -0.00002 -0.00011 -0.00001 0.00000 0.00001 0.00008 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00012 0.00005 0.00012 -0.00001 0.00009 0.00007 -0.00008 -0.00014 0.00005 0.00000 -0.00007 0.00010 0.00004 0.00006 0.00002 0.00005 0.00004 0.00004 0.00004 0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00007 0.00005 0.00000 -0.00002 0.00008 -0.00005 0.00006 -0.00020 0.00005 -0.00005 0.00011 0.00002 -0.00003 0.00000 -0.00003 0.00006 0.00010 -0.00009 0.00003 0.00003 -0.00006 -0.00001 -0.00001 0.00005 -0.00003 -0.00001 0.00001 0.00004 0.00002 0.00004 -0.00001 -0.00004 -0.00006 0.00005 -0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00016 0.00018 0.00002 0.00007 -0.00007 -0.00006 -0.00001 -0.00015 -0.00030 0.00015 -0.00023 0.00023 0.00027 0.00039 0.00047 0.00031 0.00043 0.00051 0.00033 0.00045 0.00053 0.00023 -0.00023 0.00025 -0.00021 0.00023 -0.00024 0.00038 0.00033 0.00037 0.00045 0.00040 0.00043 0.00039 0.00034 0.00038 0.00018 0.00021 0.00018 0.00015 0.00018 0.00015 0.00014 0.00018 0.00014 -0.00019 -0.00020 -0.00020 -0.00042 -0.00043 -0.00043 -0.00035 -0.00036 -0.00036 0.00022 0.00022 0.00018 0.00022 0.00022 0.00018 0.00033 0.00033 0.00029 -0.00019 0.00001 -0.00006 -0.00007 -0.00001 -0.00001 0.00004 -0.00010 -0.00005 -0.00043 -0.00006 -0.00001 0.00006 0.00019 -0.00008 -0.00007 -0.00003 -0.00005 -0.00002 -0.00003 -0.00009 -0.00002 -0.00003 -0.00010 0.00005 0.00001 -0.00011 0.00005 0.00010 -0.00018 0.00004 0.00007 -0.00013 0.00012 -0.00014 0.00019 -0.00003 0.00001 0.00002 0.00008 -0.00021 0.00003 0.00012 -0.00005 -0.00004 0.00014 -0.00010 -0.00009 0.00003 -0.00002 0.00006 0.00002 0.00000 0.00014 0.00006 0.00009 -0.00013 -0.00004 -0.00012 0.00004 0.00004 0.00006 -0.00004 0.00000 -0.00011 -0.00005 -0.00013 0.00039 0.00049 0.00033 0.00009 0.00018 0.00003 0.00007 0.00016 0.00037 0.00046 0.00083 0.00062 0.00061 0.00108 0.00087 0.00086 0.00086 0.00065 0.00065 -0.00050 -0.00059 -0.00058 -0.00067 -0.00058 -0.00067 0.00062 0.00065 0.00067 0.00082 0.00086 0.00088 0.00084 0.00088 0.00090 0.00069 0.00065 0.00059 0.00064 0.00060 0.00055 0.00049 0.00045 0.00040 -0.00075 -0.00088 -0.00093 -0.00059 -0.00072 -0.00077 -0.00047 -0.00060 -0.00065 -0.00049 -0.00049 -0.00056 -0.00039 -0.00038 -0.00045 -0.00025 -0.00024 -0.00031 -0.00019 0.00004 0.00006 -0.00002 0.00010 -0.00001 0.00013 -0.00003 -0.00013 -0.00057 -0.00001 -0.00001 -0.00001 0.00028 -0.00004 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00005 0.00001 0.00001 -0.00010 0.00005 0.00000 -0.00017 0.00010 0.00011 -0.00020 0.00012 0.00002 -0.00008 -0.00009 -0.00009 0.00014 0.00008 0.00004 0.00000 0.00008 -0.00024 0.00009 0.00022 -0.00014 -0.00001 0.00017 -0.00016 -0.00011 0.00003 0.00004 0.00003 0.00001 0.00001 0.00018 0.00009 0.00012 -0.00014 -0.00008 -0.00018 0.00008 0.00002 0.00007 -0.00005 0.00001 -0.00014 -0.00022 0.00006 0.00041 0.00055 0.00026 0.00002 0.00017 -0.00012 -0.00023 0.00031 0.00014 0.00068 0.00110 0.00101 0.00109 0.00139 0.00130 0.00138 0.00119 0.00110 0.00118 -0.00027 -0.00082 -0.00033 -0.00088 -0.00036 -0.00091 0.00100 0.00098 0.00104 0.00127 0.00125 0.00131 0.00124 0.00122 0.00127 0.00086 0.00086 0.00077 0.00079 0.00079 0.00070 0.00063 0.00063 0.00054 -0.00094 -0.00108 -0.00113 -0.00101 -0.00114 -0.00120 -0.00083 -0.00096 -0.00101 -0.00027 -0.00026 -0.00038 -0.00016 -0.00016 -0.00028 0.00008 0.00009 -0.00003 2.37656 2.79143 2.63573 1.93157 2.25555 2.94286 2.93189 2.94004 2.91758 2.97587 2.08817 2.08257 2.92593 2.82709 2.08628 2.08905 2.08783 2.08877 2.08913 2.08606 2.08680 2.08567 2.08526 2.01092 2.13904 2.12363 1.79710 1.95889 1.97092 1.88391 1.92367 1.92369 1.85526 1.92206 1.97074 1.87559 1.94711 1.89094 1.77114 1.95978 1.92680 1.96861 1.93987 1.89598 2.18348 2.21561 1.88401 1.92084 1.91882 1.95544 1.89326 1.88704 1.88696 1.94625 1.93039 1.91766 1.89177 1.88082 1.89551 1.94482 1.92503 1.90470 1.88624 1.90046 1.90196 3.15912 3.14131 0.27857 2.38508 -1.77954 -3.00932 -0.90280 1.21576 3.10302 -0.02553 0.10630 -3.02225 0.40670 -1.61986 2.54709 -1.61480 2.64182 0.52558 2.48093 0.45437 -1.66187 2.91088 -0.24407 -1.29776 1.83048 0.80400 -2.35094 3.00496 -1.19382 0.90483 1.03662 3.12102 -1.06351 -1.06513 1.01927 3.11793 -0.93653 1.16998 -3.02075 1.06263 -3.11404 -1.02159 3.14030 -1.03637 1.05608 -0.41492 -2.51522 1.63373 1.64268 -0.45762 -2.59186 -2.57014 1.61274 -0.52150 1.13623 -3.05197 -0.96308 3.12459 -1.06362 1.02528 -0.99989 1.09509 -3.09920 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000021 0.004472 0.001018 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.650750e-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 1 2 2 2 3 4 4 4 4 5 5 5 6 6 8 8 8 9 9 9 10 10 10 7 6 7 14 11 5 7 8 9 6 12 13 10 11 15 16 17 18 19 20 21 22 23 1.2577 1.4771 1.3947 1.0222 1.1935 1.5573 1.5514 1.5558 1.544 1.5751 1.105 1.1021 1.5483 1.4959 1.104 1.1055 1.1048 1.1053 1.1055 1.1039 1.1043 1.1037 1.1035 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 5 5 5 7 7 8 4 4 4 6 6 12 2 2 2 5 5 10 1 1 2 4 4 4 15 15 16 4 4 4 18 18 19 6 6 6 21 21 22 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 14 14 7 8 9 8 9 9 6 12 13 12 13 13 5 10 11 10 11 11 2 4 4 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 115.2229 122.5548 121.6752 102.9763 112.2302 112.9191 107.9514 110.2114 110.2179 106.3031 110.1309 112.9202 107.455 111.5565 108.3408 101.4793 112.2828 110.4114 112.7877 111.1336 108.6394 125.1051 126.9354 107.9551 110.0619 109.9387 112.0363 108.4742 108.119 108.1144 111.5016 110.5982 109.8667 108.3985 107.7674 108.6153 111.4252 110.2949 109.1275 108.0768 108.8876 108.9824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 3 11 6 16 -1 181.0169 -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 7 7 7 14 14 14 6 6 14 14 7 7 7 8 8 8 9 9 9 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 12 12 12 13 13 13 2 2 2 5 5 5 11 11 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 5 10 11 5 10 11 1 4 1 4 6 12 13 6 12 13 6 12 13 1 2 1 2 1 2 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 10 11 2 10 11 2 10 11 21 22 23 21 22 23 21 22 15.9373 136.6235 -101.9749 -172.4225 -51.7363 69.6653 177.8031 -1.4806 6.0822 -173.2015 23.2393 -92.8689 145.875 -92.601 151.2908 30.0347 142.0787 25.9704 -95.2857 166.7963 -13.9369 -74.3374 104.9295 46.0862 -134.647 172.1145 -68.4571 51.7838 59.3212 178.7496 -61.0095 -61.0982 58.3301 178.5711 -53.7086 66.9859 -173.1201 60.8391 -178.4664 -58.5724 179.8899 -59.4157 60.4784 -23.7188 -144.0494 93.6706 94.1766 -26.1541 -148.434 -147.211 92.4584 -29.8216 65.1167 -174.8501 -55.1586 179.0351 -60.9317 58.7598 -57.2942 62.739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.09839999999997 AuxInfo=1/0/N:8,9,10,5,11,7,4,6,3,2,1/E:(1,2)/CRV:5.2,6.3,9.1,11.1/rA:23O1NN1CCCC3CCCC2HHHHHHHHHHHH/rB:;;;s4;s2s5;s1s2s4;s4;s4;s6;s3s6;s5;s5;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.294520 0.000000 5.261906 3.420512 0.000000 2.497368 2.400125 4.323156 0.000000 3.639448 2.398023 3.491811 1.553293 0.000000 3.565432 1.482295 2.639530 2.504259 1.557407 0.000000 1.209026 1.406243 4.301981 1.551422 2.455153 2.424601 0.000000 3.124684 3.372151 4.374553 1.528216 2.549518 3.451138 2.489811 0.000000 3.032929 3.523123 5.783230 1.526169 2.552710 3.688693 2.503834 2.525495 0.000000 4.625499 2.490770 3.450582 3.732828 2.579524 1.529283 3.591090 4.880570 4.567353 0.000000 4.407823 2.414914 1.153047 3.399226 2.493281 1.486485 3.357904 3.777792 4.803212 2.451876 0.000000 4.231513 3.066189 4.350072 2.203747 1.104735 2.200867 3.122792 3.387125 2.554938 2.589078 3.326294 0.000000 4.472917 3.256788 3.252793 2.210217 1.103671 2.217318 3.314993 2.580657 3.212791 3.214585 2.529665 1.754641 0.000000 2.630104 1.010675 3.700828 3.375935 3.365806 2.188864 2.144103 4.262549 4.419254 2.800415 2.843585 3.965079 4.189859 0.000000 2.912548 3.863952 5.209186 2.181538 3.509400 4.283388 2.721981 1.099935 2.801316 5.713897 4.646245 4.281511 3.668176 4.638813 0.000000 4.140105 4.281345 4.856405 2.183770 2.878830 4.074846 3.467489 1.095826 2.782481 5.404858 4.339424 3.533307 2.580604 5.223533 1.766595 0.000000 3.445843 3.286391 3.556767 2.191456 2.769131 3.286022 2.761396 1.097413 3.492024 4.797375 3.183051 3.792601 2.612908 4.070605 1.766502 1.769341 0.000000 3.278395 3.543972 6.117348 2.190809 2.791302 3.713065 2.770299 3.492622 1.096199 4.245282 5.038604 2.447507 3.644905 4.340768 3.807325 3.802485 4.353075 0.000000 4.074263 4.398189 6.179288 2.181739 2.869743 4.271817 3.477790 2.792688 1.095658 5.099861 5.269748 2.703270 3.217596 5.349560 3.167325 2.601564 3.802257 1.771551 0.000000 2.819330 4.010130 6.479660 2.176366 3.511099 4.489266 2.742198 2.784962 1.100886 5.447157 5.544339 3.634227 4.148503 4.799808 2.609773 3.129917 3.801594 1.762975 1.769091 0.000000 5.020586 2.808684 3.503996 4.563614 3.542334 2.193850 4.119997 5.632618 5.485396 1.098312 2.701606 3.673646 4.132966 2.725821 6.401784 6.257549 5.410296 5.151437 6.106672 6.277992 0.000000 5.551028 3.448226 3.571832 4.258635 2.843945 2.185525 4.439714 5.299809 5.036756 1.097804 2.749264 2.668865 3.169670 3.844481 6.245956 5.633038 5.198560 4.745649 5.361227 6.022058 1.765508 0.000000 4.531841 2.738012 4.485516 3.795498 2.857660 2.183851 3.613098 5.157384 4.283889 1.098594 3.420325 2.537814 3.696757 3.036717 5.899394 5.679683 5.287274 3.718781 4.860259 5.134248 1.765079 1.771987 0.000000 1.6626130 0.8472199 0.8190576 -9.94820 -9.93606 -9.92557 -9.91771 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6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|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 1.13242 0.85924 0.97203 0.82717 1.17903 1.12731 1.11082 0.32290 0.37506 0.29191 1.15920 0.83108 0.82541 0.72640 0.97054 1.10108 1.03263 0.13795 0.36974 0.26378 1.16035 0.82965 0.94739 0.72829 0.95682 0.93047 0.86142 0.17678 0.18341 0.19626 1.17431 0.81401 0.72926 0.48096 0.86949 0.87631 0.85310 -0.02928 -0.01794 0.01172 1.17428 0.81409 0.72103 0.71111 0.85646 0.92368 0.89118 0.08879 0.22753 0.17482 1.17437 0.81398 0.73943 0.48628 0.85281 0.87734 0.83779 -0.05827 -0.03484 -0.05195 1.17456 0.81393 0.79408 0.22741 0.82884 0.79893 0.86296 0.08855 0.16359 0.13727 1.17421 0.81425 0.72551 0.70908 0.93872 0.86043 0.92729 0.24789 0.12733 0.22068 1.17422 0.81426 0.72582 0.70923 0.89186 0.92351 0.91110 0.17421 0.22512 0.20836 1.17422 0.81426 0.72659 0.71422 0.92785 0.88241 0.91767 0.20847 0.16460 0.21527 1.17462 0.81362 0.78450 0.30631 0.87280 0.85380 0.81688 0.18536 0.19234 0.22322 0.51345 0.23847 0.51236 0.23383 0.49288 0.18751 0.51030 0.24466 0.51362 0.26476 0.51345 0.24863 0.51466 0.26396 0.51386 0.26480 0.50923 0.24387 0.51177 0.25486 0.51034 0.24937 0.50972 0.24901 -0.0054 1.6214 -3.8188 4.1488 -79.1903 -64.1614 -67.5580 11.5535 2.4580 0.8658 -8.8870 6.1419 2.7452 11.5535 2.4580 0.8658 -27.6583 8.0420 2.3808 -2.2791 16.2152 -21.2185 10.4292 1.6130 1.9024 11.4739 -1402.6644 -521.1544 -450.2608 34.5840 -26.6097 -28.9023 15.1053 8.8767 7.2854 -318.2240 -310.0866 -153.0737 7.5050 -0.9208 3.0684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:8,9,10,5,11,7,4,6,3,2,1/E:(1,2)/CRV:5.2,6.3,9.1,11.1/rA:23O1NN1CCCC3CCCC2HHHHHHHHHHHH/rB:;;;s4;s2s5;s1s2s4;s4;s4;s6;s3s6;s5;s5;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354726 0.000000 5.291515 3.491068 0.000000 2.516711 2.384596 4.242019 0.000000 3.652831 2.364068 3.581103 1.557304 0.000000 3.625062 1.477141 2.689309 2.506619 1.575064 0.000000 1.257718 1.394737 4.286763 1.551422 2.432517 2.425516 0.000000 3.188057 3.319482 4.052212 1.555821 2.584390 3.354866 2.513039 0.000000 3.026322 3.589701 5.752042 1.543987 2.584924 3.803064 2.538885 2.542600 0.000000 4.751915 2.512722 3.498311 3.814244 2.601409 1.548345 3.652504 4.844438 4.833581 0.000000 4.425367 2.441486 1.193533 3.310337 2.533267 1.495881 3.319071 3.502479 4.791943 2.472966 0.000000 4.074681 2.875962 4.497545 2.197901 1.105017 2.178536 2.957144 3.486171 2.625233 2.593970 3.398018 0.000000 4.563810 3.288102 3.414179 2.230804 1.102054 2.229548 3.362754 2.684123 3.164681 3.141427 2.619694 1.789409 0.000000 2.661413 1.022153 3.787710 3.360258 3.352587 2.202652 2.118325 4.178818 4.500443 2.846140 2.892233 3.790429 4.241605 0.000000 2.960770 3.811667 4.859833 2.194975 3.533313 4.194399 2.740989 1.104033 2.795344 5.698839 4.366958 4.343202 3.763034 4.543036 0.000000 4.194175 4.227969 4.507112 2.194476 2.901422 3.974329 3.483944 1.105486 2.771504 5.359060 4.053480 3.696851 2.629387 5.148710 1.792898 0.000000 3.538649 3.200296 3.131009 2.220612 2.802046 3.114938 2.785172 1.104840 3.519152 4.640477 2.812709 3.864659 2.780300 3.936361 1.788362 1.789487 0.000000 3.261369 3.658724 6.212408 2.203789 2.810660 3.903860 2.809611 3.517971 1.105328 4.623021 5.136744 2.431433 3.560490 4.493446 3.812330 3.795022 4.388928 0.000000 4.078063 4.444651 6.086814 2.192497 2.901053 4.359128 3.506870 2.787253 1.105505 5.344499 5.211945 2.891572 3.119410 5.414259 3.148781 2.557597 3.803236 1.793111 0.000000 2.784719 4.054772 6.367323 2.181946 3.531386 4.566891 2.765649 2.784145 1.103890 5.691051 5.471226 3.674932 4.121325 4.848295 2.581612 3.118443 3.809139 1.784655 1.794386 0.000000 5.141546 2.837582 3.539809 4.622316 3.565575 2.205912 4.169734 5.545355 5.737294 1.104312 2.719437 3.666052 4.091656 2.780568 6.329621 6.163912 5.188185 5.535592 6.333385 6.503594 0.000000 5.656520 3.458981 3.589554 4.312315 2.859601 2.191105 4.479931 5.220685 5.277751 1.103683 2.746095 2.780981 3.036156 3.889124 6.189402 5.535525 4.994541 5.104799 5.583868 6.239060 1.787175 0.000000 4.660864 2.725421 4.528148 3.897733 2.824092 2.175934 3.675288 5.181743 4.610004 1.103467 3.428033 2.417381 3.558057 3.052675 5.957240 5.698993 5.190404 4.157440 5.176889 5.461165 1.796129 1.796678 0.000000 1.6286079 0.8539524 0.8095604 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= 132 132 133 133 133 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3959 LenP2D= 14248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.45D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -495.835864247191 -495.777243739522 0.058620507669 -496.006356444702 -0.229112705180 -496.059631227314 -0.053274782612 -496.113307949236 -0.053676721922 -496.116803767218 -0.003495817982 -496.117375556406 -0.000571789188 -496.117441838988 -0.000066282582 -496.117447304339 -0.000005465352 -496.117546273316 -0.000098968976 -496.117546471719 -0.000000198403 -496.117546388166 0.000000083553 -496.117546554631 -0.000000166464 -496.117546568857 -0.000000014227 -496.117546569638 -0.000000000781 -496.117546569711 -0.000000000072 -496.117546569716 -0.000000000005 -496.117546569718 -0.000000000003 -496.117546570 18 4.941657641418e+02 -2.407261616705e+03 7.910233374907e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.11220908e-03 6.37896176e-01 -1.50244749e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.056312795 0.011286894 0.044906338 -0.003578406 -0.014143855 -0.023227332 0.063809161 -0.056442444 0.034679448 0.005120704 0.005904176 0.001231393 -0.004790642 -0.003849370 -0.008018813 0.003689743 0.002273173 0.010090177 0.056274192 -0.002979345 -0.035069438 -0.004448299 -0.008629602 0.006646948 -0.010926887 0.000655904 -0.000137969 0.005573095 0.008706608 -0.005756260 -0.058865775 0.052763209 -0.033291679 0.000102332 0.004116839 0.002578628 0.001023633 0.000344432 0.002532013 0.000606953 0.004933816 0.008149944 -0.002986942 0.001249169 0.002034489 -0.000132070 -0.002780674 -0.006343577 0.004969060 -0.000774155 0.002357846 0.002049230 0.005648094 -0.001838919 0.000880718 -0.004639300 -0.005068458 -0.001568411 -0.000631582 0.002700729 0.002888555 0.000524000 0.004195635 0.002149942 -0.003301269 -0.002900122 -0.005527091 -0.000234719 -0.000451022 0.063809161 0.019915908 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -496.127854948045 -496.127980901977 -0.000125953932 -496.127972002099 0.000008899878 -496.127982629618 -0.000010627519 -496.128119139392 -0.000136509775 -496.128117829202 0.000001310190 -496.128119486800 -0.000001657598 -496.128119466322 0.000000020479 -496.128119502407 -0.000000036085 -496.128119509349 -0.000000006942 -496.128119509367 -0.000000000018 -496.128119509385 -0.000000000018 -496.128119509393 -0.000000000009 -496.128119509 13 4.936210163456e+02 -2.399207028665e+03 7.873320108944e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 -18.745853 -14.044083 -14.029252 -10.013444 -10.008471 -9.958787 -9.938385 -9.929500 -9.923922 -9.896345 -9.895143 -0.959888 -0.887080 -0.846739 -0.756773 -0.736284 -0.651695 -0.630082 -0.613706 -0.578864 -0.521672 -0.508996 -0.450570 -0.423026 -0.413530 -0.398356 -0.389125 -0.381529 -0.378050 -0.365502 -0.354641 -0.338153 -0.335183 -0.327943 -0.319544 -0.316339 -0.307715 -0.299643 -0.291714 -0.237889 -0.211400 -0.042563 -0.028383 -0.023516 0.041320 0.065155 0.072572 0.086693 0.092164 0.099649 0.112933 0.121130 0.124188 0.134106 0.141481 0.152824 0.162386 0.164166 0.166945 0.176539 0.187127 0.196665 0.203006 0.214269 0.228865 0.238511 0.251425 0.268187 0.280496 0.290458 0.298105 0.309082 0.324573 0.329022 0.349686 0.354295 0.371514 0.377684 0.395971 0.404236 0.421603 0.429907 0.445907 0.459079 0.472758 0.497731 0.503851 0.517411 0.540415 0.579807 0.596469 0.608591 0.667478 0.692062 0.713394 0.727478 0.760522 0.786069 0.803473 0.830492 0.854219 0.882542 0.893228 0.923547 0.953370 0.962195 1.020048 1.050013 1.064122 1.085616 1.093643 1.111260 1.124413 1.143527 1.154317 1.167011 1.226705 1.263824 1.274563 1.354482 1.370913 1.451585 1.715559 22.396446 22.470172 22.553837 22.583676 22.605166 22.628492 22.652692 22.672871 31.472201 31.486288 41.563761 29.117308 22.044785 22.047708 15.960773 15.956577 15.948179 15.958852 15.956005 15.955851 15.956263 15.956365 2.431530 1.980120 2.250885 1.484793 1.617509 1.382239 1.333793 1.523912 1.480475 1.534783 1.440967 1.265754 1.145062 1.155800 1.256679 1.174973 1.278494 1.185763 1.709715 1.385550 1.113486 1.346395 1.441571 1.397255 1.801819 1.530292 1.445321 1.481695 2.064242 2.310972 1.993225 1.825631 2.047655 1.278089 1.412274 1.135501 1.277449 1.232349 1.515711 1.266106 1.266958 1.114285 1.264930 1.140560 1.365988 1.330642 1.083845 1.184292 1.109202 1.313377 1.275001 1.410386 1.230052 1.734259 1.386247 1.524712 1.646142 1.265218 1.814851 1.373115 1.685188 1.530509 1.665970 2.510025 2.374883 1.938838 2.022871 1.969075 2.506598 2.031864 1.901340 1.755765 1.904315 1.612679 2.538315 2.403445 2.304595 1.996858 1.847667 2.213681 2.251876 1.973924 1.921257 2.182913 2.315701 2.990328 2.777618 2.707181 3.092826 3.473722 2.913850 3.031462 3.001851 3.009251 3.128167 2.897264 2.684455 2.653436 2.637965 2.791208 2.791941 2.628745 2.712316 2.785660 2.817367 2.662819 2.763306 3.353499 3.269839 3.464073 3.765935 5.196507 57.414600 57.411339 57.408210 57.401394 57.384668 57.395581 57.395075 57.384595 80.064702 80.069988 105.842567 4.936210163456D+02 PT1198.200S 2018-03-23T11:33:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C C C H H H H H H H H H H H H -0.197901 -0.417816 0.029159 0.238062 -0.582960 0.363053 0.109866 -0.745393 -0.757683 -0.745555 -0.223465 0.248077 0.253806 0.319605 0.245041 0.221620 0.237923 0.221378 0.221345 0.246901 0.233373 0.240292 0.241272 0.00000 -9.95879 -9.93838 -9.92950 -9.92392 -9.89634 -9.89514 -0.95989 -0.88708 -0.84674 -0.75677 -0.73628 -0.65169 -0.63008 -0.61371 -0.57886 -0.52167 -0.50900 -0.45057 -0.42303 -0.41353 -0.39836 -0.38912 -0.38153 -0.37805 -0.36550 -0.35464 -0.33815 -0.33518 -0.32794 -0.31954 -0.31634 -0.30772 -0.29964 -0.29171 -0.23789 -0.21140 -0.04256 -0.02838 -0.02352 0.04132 0.06515 0.07257 0.08669 0.09216 0.09965 0.11293 0.12113 0.12419 0.13411 0.14148 0.15282 0.16239 0.16417 0.16695 0.17654 0.18713 0.19666 0.20301 0.21427 0.22886 0.23851 0.25143 0.26819 0.28050 0.29046 0.29811 0.30908 0.32457 0.32902 0.34969 0.35430 0.37151 0.37768 0.39597 0.40424 0.42160 0.42991 0.44591 0.45908 0.47276 0.49773 0.50385 0.51741 0.54041 0.57981 0.59647 0.60859 0.66748 0.69206 0.71339 0.72748 0.76052 0.78607 0.80347 0.83049 0.85422 0.88254 0.89323 0.92355 0.95337 0.96219 1.02005 1.05001 1.06412 1.08562 1.09364 1.11126 1.12441 1.14353 1.15432 1.16701 1.22670 1.26382 1.27456 1.35448 1.37091 1.45158 1.71556 22.39645 22.47017 22.55384 22.58368 22.60517 22.62849 22.65269 22.67287 31.47220 31.48629 41.56376 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 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 -18.74585 -14.04408 -14.02925 -10.01344 -10.00847 -9.95879 -9.93838 -9.92950 -9.92392 -9.89634 -9.89514 -0.95989 -0.88708 -0.84674 -0.75677 -0.73628 -0.65169 -0.63008 -0.61371 -0.57886 -0.52167 -0.50900 -0.45057 -0.42303 -0.41353 -0.39836 -0.38912 -0.38153 -0.37805 -0.36550 -0.35464 -0.33815 -0.33518 -0.32794 -0.31954 -0.31634 -0.30772 -0.29964 -0.29171 -0.23789 -0.21140 -0.04256 -0.02838 -0.02352 0.04132 0.06515 0.07257 0.08669 0.09216 0.09965 0.11293 0.12113 0.12419 0.13411 0.14148 0.15282 0.16239 0.16417 0.16695 0.17654 0.18713 0.19666 0.20301 0.21427 0.22886 0.23851 0.25143 0.26819 0.28050 0.29046 0.29811 0.30908 0.32457 0.32902 0.34969 0.35430 0.37151 0.37768 0.39597 0.40424 0.42160 0.42991 0.44591 0.45908 0.47276 0.49773 0.50385 0.51741 0.54041 0.57981 0.59647 0.60859 0.66748 0.69206 0.71339 0.72748 0.76052 0.78607 0.80347 0.83049 0.85422 0.88254 0.89323 0.92355 0.95337 0.96219 1.02005 1.05001 1.06412 1.08562 1.09364 1.11126 1.12441 1.14353 1.15432 1.16701 1.22670 1.26382 1.27456 1.35448 1.37091 1.45158 1.71556 22.39645 22.47017 22.55384 22.58368 22.60517 22.62849 22.65269 22.67287 31.47220 31.48629 41.56376 0.58056 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10409 0.05875 -0.01650 0.00270 -0.02817 -0.00555 -0.00240 0.01815 -0.01992 -0.02289 0.00317 -0.02623 0.00081 0.00975 -0.02304 0.01053 0.02438 -0.00698 -0.04045 0.02262 -0.00204 0.00030 0.01266 0.01031 -0.00657 0.00567 -0.00153 -0.00214 0.00007 0.00071 0.00242 0.00347 0.00203 -0.00039 0.01337 -0.01015 0.00009 -0.00679 0.00535 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|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 1.13252 0.85917 0.97504 0.85206 1.14365 1.13119 1.10263 0.32974 0.39222 0.31985 1.15920 0.83108 0.82566 0.72899 0.96464 1.09881 1.03953 0.12117 0.36429 0.26707 1.16045 0.82959 0.95455 0.75792 0.91703 0.93519 0.85179 0.19438 0.19154 0.20968 1.17436 0.81401 0.72706 0.50274 0.86658 0.86643 0.84699 -0.01615 -0.01216 0.02501 1.17431 0.81410 0.72341 0.69589 0.84793 0.92930 0.88035 0.08989 0.24618 0.14579 1.17441 0.81399 0.73769 0.49892 0.85807 0.85867 0.83555 -0.05964 -0.01330 -0.02961 1.17460 0.81398 0.79261 0.24309 0.82497 0.79242 0.84851 0.07433 0.17001 0.14011 1.17425 0.81426 0.72426 0.71710 0.93680 0.84781 0.92172 0.23936 0.12784 0.21132 1.17425 0.81428 0.72489 0.71440 0.87867 0.92136 0.90921 0.16277 0.22633 0.20617 1.17425 0.81427 0.72625 0.72098 0.91597 0.87997 0.91558 0.19035 0.16741 0.21277 1.17468 0.81368 0.78925 0.33103 0.84173 0.85319 0.80438 0.19229 0.17646 0.21978 0.51279 0.24643 0.51199 0.24215 0.48791 0.18989 0.50830 0.24841 0.50975 0.27494 0.51081 0.24739 0.51097 0.27316 0.51007 0.27691 0.50718 0.24587 0.50901 0.25819 0.50756 0.25404 0.50776 0.25514 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 O N N C C C C C C C C H H H H H H H H H H H H -0.238068 -0.400424 -0.002124 0.205133 -0.547153 0.325256 0.125371 -0.714734 -0.732347 -0.717808 -0.196473 0.240780 0.245853 0.322201 0.243282 0.215310 0.241798 0.215865 0.213021 0.246950 0.232801 0.238400 0.237110 0.00000 2.67762121e-01 6.70028643e-01 -1.49265364e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6806 1.7030 -3.7939 4.2140 -78.2240 -65.7438 -67.5305 12.4476 2.7407 0.9017 -7.7246 4.7556 2.9690 12.4476 2.7407 0.9017 -9.5160 9.3721 5.2163 -1.6567 14.3708 -20.3147 12.2924 1.8176 0.8825 13.0432 -1377.3946 -547.3362 -445.8346 45.6094 -21.1483 -12.8917 17.8963 5.3084 9.0974 -328.3027 -310.3368 -155.5090 6.1163 -1.3241 7.6122 0 -496.1281195 2.633E-9 4.546E-5 -5.7430492,3.5356854,2.2073637,9.2545179,2.0376148,0.6703584 C01 [X(C8H12N2O1)] 0.2677621 0.6700286 -1.4926536 @ 0.000114540 -0.000029963 -0.000075263 0.000019986 -0.000011105 0.000031883 0.000054492 -0.000086250 0.000038585 -0.000000554 -0.000051070 -0.000042983 0.000084332 0.000107195 0.000053860 -0.000160211 -0.000036411 -0.000136633 -0.000118566 0.000067096 0.000085751 -0.000014456 0.000000355 0.000008537 0.000040940 0.000018226 0.000047322 0.000028265 -0.000001996 0.000032203 -0.000006822 0.000038899 0.000018497 -0.000001716 -0.000015223 0.000004354 -0.000012391 -0.000004394 0.000006631 -0.000001381 -0.000016471 -0.000005074 0.000001002 0.000016062 -0.000015333 0.000000032 0.000010073 0.000006865 -0.000012185 0.000004890 0.000001698 -0.000008041 -0.000003557 -0.000013136 -0.000016337 0.000009194 -0.000004253 -0.000007339 0.000011800 -0.000015432 -0.000003569 -0.000017167 -0.000016644 0.000005029 -0.000001280 -0.000002148 0.000014953 -0.000008901 -0.000009286 140.09839999999997 AuxInfo=1/0/N:8,9,10,5,11,7,4,6,3,2,1/E:(1,2)/CRV:5.2,6.3,9.1,11.1/rA:23O1NN1CCCC3CCCC2HHHHHHHHHHHH/rB:;;;s4;s2s5;s1s2s4;s4;s4;s6;s3s6;s5;s5;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000281492 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:8,9,10,5,11,7,4,6,3,2,1/E:(1,2)/CRV:5.2,6.3,9.1,11.1/rA:23O1NN1CCCC3CCCC2HHHHHHHHHHHH/rB:;;;s4;s2s5;s1s2s4;s4;s4;s6;s3s6;s5;s5;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22936.inp" -scrdir="/scratch/" chk=000281492-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 000281492 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000447 0.000099 0.023960 0.009480 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.514011e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 622.1258722338 134 312 134 41 41 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 23 23 23 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 0 140.09839999999997 AuxInfo=1/0/N:8,9,10,5,11,7,4,6,3,2,1/E:(1,2)/CRV:5.2,6.3,9.1,11.1/rA:23O1NN1CCCC3CCCC2HHHHHHHHHHHH/rB:;;;s4;s2s5;s1s2s4;s4;s4;s6;s3s6;s5;s5;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354725 0.000000 5.291515 3.491069 0.000000 2.516711 2.384596 4.242020 0.000000 3.652830 2.364067 3.581104 1.557303 0.000000 3.625062 1.477141 2.689309 2.506620 1.575064 0.000000 1.257718 1.394737 4.286763 1.551421 2.432517 2.425517 0.000000 3.188057 3.319482 4.052212 1.555821 2.584389 3.354866 2.513038 0.000000 3.026322 3.589701 5.752043 1.543987 2.584924 3.803064 2.538884 2.542600 0.000000 4.751914 2.512722 3.498311 3.814244 2.601409 1.548344 3.652505 4.844437 4.833581 0.000000 4.425367 2.441486 1.193533 3.310338 2.533267 1.495881 3.319072 3.502479 4.791943 2.472966 0.000000 4.074682 2.875963 4.497546 2.197901 1.105017 2.178536 2.957145 3.486170 2.625233 2.593969 3.398018 0.000000 4.563810 3.288103 3.414180 2.230805 1.102055 2.229548 3.362754 2.684122 3.164682 3.141427 2.619694 1.789410 0.000000 2.661414 1.022154 3.787710 3.360259 3.352588 2.202652 2.118326 4.178818 4.500444 2.846140 2.892233 3.790430 4.241605 0.000000 2.960770 3.811668 4.859834 2.194975 3.533313 4.194399 2.740989 1.104033 2.795344 5.698839 4.366958 4.343202 3.763034 4.543037 0.000000 4.194175 4.227969 4.507112 2.194476 2.901422 3.974330 3.483944 1.105486 2.771504 5.359060 4.053480 3.696851 2.629387 5.148710 1.792897 0.000000 3.538649 3.200297 3.131010 2.220613 2.802046 3.114939 2.785172 1.104840 3.519152 4.640477 2.812709 3.864660 2.780300 3.936361 1.788363 1.789488 0.000000 3.261368 3.658724 6.212408 2.203788 2.810660 3.903860 2.809610 3.517970 1.105328 4.623021 5.136744 2.431433 3.560489 4.493446 3.812329 3.795021 4.388928 0.000000 4.078063 4.444651 6.086815 2.192497 2.901053 4.359128 3.506870 2.787253 1.105506 5.344499 5.211945 2.891572 3.119410 5.414259 3.148781 2.557596 3.803237 1.793111 0.000000 2.784719 4.054772 6.367324 2.181946 3.531386 4.566892 2.765649 2.784145 1.103890 5.691051 5.471227 3.674933 4.121325 4.848296 2.581612 3.118443 3.809139 1.784655 1.794386 0.000000 5.141546 2.837583 3.539808 4.622316 3.565575 2.205912 4.169735 5.545355 5.737295 1.104312 2.719437 3.666052 4.091656 2.780569 6.329621 6.163912 5.188185 5.535592 6.333385 6.503594 0.000000 5.656520 3.458981 3.589554 4.312315 2.859601 2.191105 4.479931 5.220684 5.277751 1.103683 2.746095 2.780980 3.036156 3.889125 6.189402 5.535525 4.994540 5.104799 5.583868 6.239060 1.787174 0.000000 4.660864 2.725421 4.528148 3.897733 2.824092 2.175934 3.675288 5.181742 4.610004 1.103467 3.428033 2.417380 3.558057 3.052675 5.957240 5.698992 5.190403 4.157439 5.176888 5.461165 1.796129 1.796678 0.000000 C8H12N2O 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 0 140.09839999999997 AuxInfo=1/0/N:8,9,10,5,11,7,4,6,3,2,1/E:(1,2)/CRV:5.2,6.3,9.1,11.1/rA:23O1NN1CCCC3CCCC2HHHHHHHHHHHH/rB:;;;s4;s2s5;s1s2s4;s4;s4;s6;s3s6;s5;s5;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6286080 0.8539523 0.8095603 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= 4095 NPrTT= 20770 LenC2= 3959 LenP2D= 14248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.45D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -495.850702926498 -495.720831702139 0.129871224359 -496.001069687716 -0.280237985577 -496.060665161897 -0.059595474181 -496.119407373022 -0.058742211126 -496.126785505240 -0.007378132218 -496.128041283002 -0.001255777762 -496.128165080848 -0.000123797845 -496.128173255540 -0.000008174692 -496.128171317328 0.000001938212 -496.128170969534 0.000000347794 -496.128171479696 -0.000000510162 -496.128171538379 -0.000000058682 -496.128171565082 -0.000000026704 -496.128171569799 -0.000000004717 -496.128171569948 -0.000000000148 -496.128171569967 -0.000000000019 -496.128171569975 -0.000000000008 -496.128171570 18 4.936206543230e+02 -2.399206533507e+03 7.873318353797e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 402653184 MDV= 361668354 LenX= 361668354 LenY= 361649957 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147471. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.30D-15 1.39D-09 XBig12= 1.41D+02 6.27D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.30D-15 1.39D-09 XBig12= 7.60D+01 1.60D+00. 69 vectors produced by pass 2 Test12= 5.30D-15 1.39D-09 XBig12= 2.84D-01 4.80D-02. 69 vectors produced by pass 3 Test12= 5.30D-15 1.39D-09 XBig12= 1.34D-04 1.03D-03. 34 vectors produced by pass 4 Test12= 5.30D-15 1.39D-09 XBig12= 1.13D-08 2.22D-05. 3 vectors produced by pass 5 Test12= 5.30D-15 1.39D-09 XBig12= 8.85D-13 1.12D-07. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 313 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.719 4.182 89.960 0.661 -1.177 84.327 189.320 24.106 156.565 8.183 -2.857 145.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT775.200S 2018-03-23T11:37:07.000+01:00 -18.74585 -14.04410 -14.02927 -10.01346 -10.00847 -9.95881 -9.93839 -9.92951 -9.92392 -9.89635 -9.89515 -0.95989 -0.88708 -0.84675 -0.75677 -0.73629 -0.65169 -0.63008 -0.61371 -0.57887 -0.52168 -0.50900 -0.45058 -0.42303 -0.41353 -0.39835 -0.38912 -0.38153 -0.37805 -0.36550 -0.35464 -0.33815 -0.33518 -0.32794 -0.31955 -0.31635 -0.30772 -0.29964 -0.29172 -0.23789 -0.21139 -0.04257 -0.02842 -0.02352 0.04131 0.06516 0.07257 0.08670 0.09216 0.09965 0.11294 0.12114 0.12419 0.13411 0.14148 0.15283 0.16239 0.16417 0.16696 0.17655 0.18713 0.19667 0.20300 0.21428 0.22887 0.23851 0.25142 0.26819 0.28049 0.29046 0.29813 0.30907 0.32459 0.32902 0.34968 0.35431 0.37152 0.37768 0.39600 0.40424 0.42160 0.42990 0.44591 0.45908 0.47276 0.49771 0.50383 0.51739 0.54037 0.57978 0.59644 0.60858 0.66747 0.69205 0.71337 0.72747 0.76052 0.78609 0.80353 0.83049 0.85420 0.88255 0.89323 0.92352 0.95337 0.96219 1.02006 1.05002 1.06412 1.08562 1.09363 1.11127 1.12442 1.14352 1.15432 1.16701 1.22670 1.26382 1.27455 1.35449 1.37093 1.45155 1.71554 22.39644 22.47016 22.55383 22.58367 22.60515 22.62848 22.65269 22.67287 31.47218 31.48627 41.56377 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 O N N C C C C C C C C H H H H H H H H H H H H -0.238148 -0.400528 -0.002073 0.205004 -0.546896 0.324722 0.125683 -0.714788 -0.732264 -0.717569 -0.196450 0.240809 0.245823 0.322217 0.243284 0.215311 0.241822 0.215874 0.213004 0.246949 0.232758 0.238372 0.237082 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.238148 -0.078311 -0.002073 0.205004 -0.060264 0.324722 0.125683 -0.014371 -0.056436 -0.009356 -0.196450 0.00000 3.39280846e-01 -6.93475999e-01 1.46705226e+00 1.12719181e+02 4.18219759e+00 8.99603693e+01 6.61078044e-01 -1.17724456e+00 8.43270762e+01 -2.6371 -0.0005 0.0004 0.0005 11.9478 20.7714 75.7675 80.9206 158.0301 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 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 75.6293 80.8725 158.0102 185.7551 189.8079 215.7362 228.4329 238.6308 279.8307 283.1846 333.8332 349.4670 406.7178 459.5855 483.4871 575.2984 585.7008 601.7355 611.6166 705.2230 718.9864 769.1648 851.3432 897.0555 932.4716 950.4445 960.1084 979.0807 1008.1076 1072.9040 1110.4122 1141.4543 1195.5874 1201.2399 1228.4034 1239.3955 1277.7620 1318.6502 1364.2723 1377.1962 1392.4749 1397.0753 1455.8944 1464.8140 1467.0842 1469.5610 1477.0451 1479.3074 1488.1686 1664.3337 2176.6083 2980.5910 2982.8355 2992.9114 3017.9235 3075.3599 3080.0630 3087.2665 3092.2389 3093.4941 3095.6708 3105.3203 3551.8194 4.0622 7.2951 3.7669 1.4209 2.1040 2.1430 1.3981 1.1821 2.1973 2.4113 2.6371 2.8023 2.5632 4.0672 4.8334 1.9951 3.8400 2.2076 4.6078 4.3910 6.5495 3.5274 2.4637 2.2847 1.6975 1.4716 1.7239 1.6752 1.3554 1.6295 2.5478 3.2758 3.5099 2.9673 2.1315 2.4498 1.9428 1.9982 1.7322 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