Gaussian 09 GINC-KIMIK2023 CBGUSER 000223723 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.15399999999988 0 1 AuxInfo=1/0/N:18,17,14,15,11,12,10,16,9,8,13,7,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1/rA:30O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3;;s3s4;s7;s3;s5s8;s9;s9;s1s6s8;s11;s12;s2s4;s14s15;s16;s10;s4;s11;s12;s14;s15;s17;s18;s18;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20529.inp" -scrdir="/scratch/" chk=000223723.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223723 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 16 16 14 14 14 14 12 12 12 12 12 12 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 12 14 14 15 15 16 17 18 18 18 13 16 5 7 9 7 16 20 10 13 29 30 8 10 13 11 12 19 14 21 15 22 17 23 17 24 18 25 26 27 28 1.2344 1.2096 1.3793 1.4011 1.4486 1.4055 1.429 1.0511 1.352 1.3905 1.0017 1.0085 1.4207 1.433 1.4556 1.4045 1.403 1.0788 1.3964 1.0888 1.3974 1.0908 1.3996 1.0895 1.3986 1.0899 1.4977 1.089 1.1011 1.1032 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 7 7 7 16 3 13 13 29 3 3 4 7 7 10 3 3 11 5 5 8 9 9 14 9 9 15 1 1 6 11 11 17 12 12 17 2 2 4 14 14 15 16 16 16 26 26 27 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 7 9 9 16 20 20 10 29 30 30 4 8 8 10 13 13 11 12 12 8 19 19 14 21 21 15 22 22 6 8 8 17 23 23 17 24 24 4 18 18 15 25 25 26 27 28 27 28 28 110.6178 119.6417 129.7353 124.7035 112.0732 118.6692 107.1638 123.4196 119.4695 116.9799 128.1657 106.2949 125.4593 105.5311 123.0438 131.4137 118.8741 119.4373 121.6701 110.3664 122.203 127.4299 118.625 120.7879 120.587 118.6433 120.463 120.8936 118.932 122.5377 118.5293 120.4291 119.6228 119.948 120.423 119.5452 120.0314 121.5753 125.462 112.9452 120.2047 119.8855 119.9098 112.1684 110.0741 112.8547 106.9055 107.3401 107.1932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 7 9 5 5 9 9 5 5 7 7 16 16 20 20 7 7 20 20 3 3 29 29 30 30 3 3 4 4 7 7 13 13 7 7 10 10 3 3 12 12 3 3 11 11 9 9 21 21 9 9 22 22 11 11 23 23 12 12 24 24 2 2 2 4 4 4 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 5 5 7 7 7 7 9 9 9 9 7 7 7 7 16 16 16 16 10 10 13 13 13 13 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 10 10 4 8 4 8 11 12 11 12 3 8 3 8 2 18 2 18 8 19 1 8 1 8 10 13 10 13 5 19 5 19 1 6 1 6 14 21 14 21 15 22 15 22 17 23 17 23 17 24 17 24 15 25 15 25 14 25 14 25 26 27 28 26 27 28 -1.5826 177.6729 178.4858 1.6345 -0.6727 -177.5241 -129.2381 49.2238 49.8557 -131.6823 44.7845 -138.9266 -159.6348 16.6542 -8.4357 173.0059 -162.546 18.8955 0.8914 -178.8159 176.8222 -3.5309 1.1139 -179.2392 -1.0284 177.8688 -177.9893 0.9079 0.0988 179.7869 -178.6685 1.0196 -7.3848 172.9817 171.1983 -8.4352 179.2648 -0.7921 0.8386 -179.2182 -179.0882 0.8513 -0.6707 179.2688 -0.4738 179.628 179.5829 -0.3152 0.1364 -179.6376 -179.8029 0.4231 -0.0393 179.8797 179.8585 -0.2225 0.2122 -179.7069 179.985 0.066 114.1048 -4.7905 -124.4967 -67.403 173.7016 53.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7946 LenP2D= 26327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.61D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00564 0.00944 0.01297 0.01435 0.01580 0.01730 0.01747 0.01787 0.01814 0.01921 0.02020 0.02072 0.02083 0.02100 0.02106 0.02112 0.02116 0.02140 0.02240 0.03355 0.03589 0.04526 0.04890 0.05615 0.06664 0.07363 0.14104 0.14385 0.15883 0.15983 0.15997 0.16000 0.16005 0.16013 0.16051 0.16155 0.16432 0.17299 0.21140 0.21932 0.21996 0.22114 0.23367 0.24198 0.24735 0.24867 0.25165 0.25550 0.25730 0.29325 0.31087 0.32411 0.33109 0.33618 0.34022 0.34725 0.34833 0.34890 0.34962 0.35030 0.35741 0.36353 0.37171 0.37815 0.39725 0.40917 0.41560 0.41719 0.43246 0.44100 0.44494 0.45146 0.45783 0.45840 0.46301 0.46452 0.47122 0.48492 0.50213 0.53096 0.65996 0.80530 0.94555 RFO step: Lambda=-1.44763988D-09. 1 2 3 0.00123832 0.00000268 0.00000000 0.00000260 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.43594 2.38228 2.68220 2.61525 2.71892 2.64110 2.66521 1.97360 2.56172 2.60846 1.92263 1.92562 2.68778 2.70342 2.77640 2.67052 2.66866 2.05974 2.66501 2.06872 2.66504 2.06537 2.67153 2.07003 2.67290 2.06992 2.87824 2.06985 2.08542 2.08032 2.09015 1.94045 2.04773 2.28813 2.21324 1.90816 2.07632 1.82534 2.13527 2.06195 2.08550 2.25685 1.86825 2.15808 1.82997 2.13627 2.31686 2.09763 2.07382 2.10992 1.96010 2.06612 2.25684 2.08270 2.09963 2.10081 2.08134 2.08246 2.11938 2.10317 2.11933 2.06064 2.10107 2.08555 2.09654 2.10255 2.08489 2.09574 2.14456 2.15569 1.98270 2.08852 2.09723 2.09743 1.96913 1.90083 1.91068 1.91421 1.88619 1.88079 -0.02690 3.00299 -3.10157 0.03595 0.17182 -2.97384 -2.39666 0.68072 0.60657 -2.59925 0.69124 -2.44568 -2.89330 0.25296 -0.10885 3.05502 -2.76990 0.39397 0.00719 -3.11909 3.09892 -0.05291 -0.00958 3.12177 -0.02949 3.09980 3.10832 -0.04557 0.01384 3.13802 -3.11362 0.01057 -0.12194 3.02999 3.00347 -0.12779 3.10145 -0.02995 0.02543 -3.10598 -3.09856 0.03988 -0.02165 3.11679 -0.01287 3.13637 3.11853 -0.01542 0.00532 -3.13360 -3.13305 0.01122 -0.00309 3.14159 3.13080 -0.00770 0.00692 -3.13777 -3.13737 0.00114 2.68077 0.55101 -1.50134 -0.48327 -2.61302 1.61781 0.00000 0.00000 -0.00001 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 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-0.00003 0.00003 -0.00002 -0.00004 0.00009 -0.00011 -0.00014 0.00003 -0.00001 -0.00004 -0.00006 0.00007 0.00005 0.00005 -0.00009 0.00007 -0.00007 -0.00015 -0.00011 -0.00017 -0.00013 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00087 0.00087 0.00094 0.00092 0.00092 0.00099 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00008 0.00011 0.00000 0.00000 0.00000 0.00015 0.00001 -0.00010 0.00002 0.00009 -0.00018 0.00002 0.00006 -0.00005 -0.00002 -0.00010 -0.00007 -0.00009 -0.00009 -0.00003 -0.00004 0.00020 0.00016 0.00007 0.00004 -0.00015 -0.00023 -0.00002 -0.00009 -0.00001 0.00006 -0.00014 -0.00017 0.00003 0.00000 0.00001 -0.00001 0.00004 0.00002 0.00000 -0.00009 0.00003 -0.00006 -0.00011 -0.00008 -0.00014 -0.00011 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00431 0.00417 0.00445 0.00438 0.00425 0.00452 2.43594 2.38230 2.68217 2.61526 2.71892 2.64111 2.66521 1.97362 2.56172 2.60846 1.92263 1.92563 2.68778 2.70342 2.77640 2.67052 2.66867 2.05974 2.66501 2.06872 2.66504 2.06537 2.67153 2.07003 2.67291 2.06992 2.87825 2.06985 2.08539 2.08036 2.09014 1.94046 2.04773 2.28813 2.21320 1.90816 2.07631 1.82534 2.13526 2.06196 2.08550 2.25686 1.86824 2.15808 1.82997 2.13628 2.31685 2.09762 2.07382 2.10992 1.96010 2.06611 2.25685 2.08270 2.09963 2.10081 2.08134 2.08246 2.11938 2.10317 2.11932 2.06065 2.10107 2.08554 2.09654 2.10255 2.08489 2.09574 2.14453 2.15561 1.98282 2.08852 2.09724 2.09743 1.96928 1.90084 1.91058 1.91423 1.88629 1.88061 -0.02688 3.00305 -3.10162 0.03593 0.17171 -2.97391 -2.39674 0.68062 0.60653 -2.59929 0.69144 -2.44552 -2.89323 0.25300 -0.10901 3.05479 -2.76992 0.39388 0.00717 -3.11903 3.09878 -0.05308 -0.00955 3.12177 -0.02948 3.09979 3.10836 -0.04555 0.01384 3.13794 -3.11359 0.01051 -0.12205 3.02991 3.00333 -0.12789 3.10147 -0.02995 0.02545 -3.10597 -3.09857 0.03987 -0.02167 3.11677 -0.01289 3.13636 3.11853 -0.01541 0.00532 -3.13358 -3.13305 0.01123 -0.00309 3.14159 3.13080 -0.00770 0.00692 -3.13776 -3.13737 0.00113 2.68508 0.55519 -1.49689 -0.47889 -2.60878 1.62233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.007927 0.001238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.528874e-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 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 12 14 14 15 15 16 17 18 18 18 13 16 5 7 9 7 16 20 10 13 29 30 8 10 13 11 12 19 14 21 15 22 17 23 17 24 18 25 26 27 28 1.289 1.2606 1.4194 1.3839 1.4388 1.3976 1.4104 1.0444 1.3556 1.3803 1.0174 1.019 1.4223 1.4306 1.4692 1.4132 1.4122 1.09 1.4103 1.0947 1.4103 1.0929 1.4137 1.0954 1.4144 1.0954 1.5231 1.0953 1.1036 1.1009 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 7 7 7 16 3 13 13 29 3 3 4 7 7 10 3 3 11 5 5 8 9 9 14 9 9 15 1 1 6 11 11 17 12 12 17 2 2 4 14 14 15 16 16 16 26 26 27 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 7 9 9 16 20 20 10 29 30 30 4 8 8 10 13 13 11 12 12 8 19 19 14 21 21 15 22 22 6 8 8 17 23 23 17 24 24 4 18 18 15 25 25 26 27 28 27 28 28 111.1796 117.3263 131.1004 126.8094 109.3298 118.9644 104.5842 122.3421 118.141 119.4901 129.3078 107.0427 123.6491 104.8495 122.3993 132.7463 120.1851 118.8209 120.8898 112.3057 118.3798 129.3074 119.33 120.2997 120.3677 119.2521 119.3163 121.4314 120.5026 121.4286 118.0662 120.3827 119.4929 120.1229 120.4674 119.4555 120.0769 122.8742 123.5121 113.6006 119.6632 120.1626 120.1739 112.8228 108.9098 109.474 109.6762 108.071 107.7616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 7 9 5 5 9 9 5 5 7 7 16 16 20 20 7 7 20 20 3 3 29 29 30 30 3 3 4 4 7 7 13 13 7 7 10 10 3 3 12 12 3 3 11 11 9 9 21 21 9 9 22 22 11 11 23 23 12 12 24 24 2 2 2 4 4 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 5 5 7 7 7 7 9 9 9 9 7 7 7 7 16 16 16 16 10 10 13 13 13 13 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 10 10 4 8 4 8 11 12 11 12 3 8 3 8 2 18 2 18 8 19 1 8 1 8 10 13 10 13 5 19 5 19 1 6 1 6 14 21 14 21 15 22 15 22 17 23 17 23 17 24 17 24 15 25 15 25 14 25 14 25 26 27 28 26 27 -1.5414 172.0586 -177.707 2.06 9.8443 -170.3887 -137.3182 39.0022 34.7537 -148.9259 39.6052 -140.1272 -165.7738 14.4938 -6.2368 175.0398 -158.7035 22.5731 0.4119 -178.711 177.5551 -3.0315 -0.549 178.8644 -1.6898 177.6057 178.0936 -2.6109 0.7929 179.7955 -178.3971 0.6055 -6.9866 173.6058 172.0861 -7.3216 177.7001 -1.7162 1.4569 -177.9595 -177.5342 2.2851 -1.2406 178.5787 -0.7374 179.7007 178.6785 -0.8834 0.3048 -179.542 -179.5106 0.6426 -0.1773 179.9997 179.3818 -0.4412 0.3963 -179.7807 -179.7579 0.0651 153.5968 31.5707 -86.0205 -27.6891 -149.7152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15399999999988 AuxInfo=1/0/N:18,17,14,15,11,12,10,16,9,8,13,7,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1/rA:30O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3;;s3s4;s7;s3;s5s8;s9;s9;s1s6s8;s11;s12;s2s4;s14s15;s16;s10;s4;s11;s12;s14;s15;s17;s18;s18;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.871204 0.000000 4.243012 3.069392 0.000000 2.797362 2.305520 2.524348 0.000000 4.623244 4.335587 1.379275 3.651231 0.000000 2.262293 6.246626 4.688060 4.411551 4.378193 0.000000 2.901693 2.869798 1.401107 1.405511 2.286155 3.765118 0.000000 2.361269 4.162416 2.257989 2.512100 2.286886 2.446552 1.420700 0.000000 5.469070 2.853146 1.448597 3.195667 2.444825 6.125090 2.579999 3.683115 0.000000 3.722586 4.849957 2.197945 3.638574 1.352013 3.075760 2.272006 1.432967 3.567571 0.000000 5.823407 3.065978 2.456851 3.324575 3.564467 6.828186 3.178088 4.422686 1.404534 4.548797 0.000000 6.569621 3.430766 2.462620 4.360638 2.995115 7.002022 3.688976 4.637251 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6.429836 5.773681 7.178236 7.033628 0.000000 2.031600 3.211483 3.359085 1.051121 4.301061 4.004118 2.047113 2.648985 4.180825 3.986608 4.228357 5.380643 2.637040 5.458537 6.385494 2.141991 6.419699 2.584963 4.894277 0.000000 5.276429 3.306218 2.682158 2.917581 3.816034 6.466022 2.991055 4.193474 2.173388 4.546384 1.088766 3.437389 5.216131 2.163952 3.899197 3.193829 3.415935 4.120023 5.538170 3.641296 0.000000 6.642925 3.886822 2.687266 4.749618 2.815882 6.781120 3.887864 4.579731 2.170222 4.005920 3.437289 1.090773 5.967720 3.901094 2.169720 4.737431 3.419706 6.194532 4.689944 5.726701 4.335037 0.000000 7.669341 4.392492 4.608073 5.062875 5.652827 8.886275 5.242509 6.525659 3.398993 6.681138 2.154331 3.899883 7.633126 1.089531 3.412009 4.735198 2.160623 5.416675 7.640807 5.868435 2.489005 4.990619 0.000000 8.665938 4.846215 4.613833 6.296979 5.038186 9.121494 5.801972 6.782997 3.398291 6.331136 3.900357 2.154673 8.166894 3.413074 1.089909 5.886027 2.161011 7.118859 7.056883 7.343600 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6.920723 7.508296 5.016872 2.518976 4.347424 0.000000 9.111106 5.337408 5.350824 6.552385 6.105857 10.006846 6.366145 7.567133 3.912885 7.359302 3.442278 3.443671 8.873032 2.180452 2.181228 6.138874 1.095317 7.104182 8.194117 7.536243 4.348297 4.357798 2.513811 2.513924 0.000000 3.605486 3.325975 5.055926 2.589615 6.243446 5.812580 3.955543 4.745195 5.492037 6.051805 5.176220 6.679950 4.566313 6.144792 7.451143 2.200362 7.221432 1.103555 7.013039 2.285066 4.483726 7.168638 6.277507 8.423387 8.058895 0.000000 5.048170 2.638052 5.340368 3.324928 6.629412 7.034997 4.576840 5.620911 5.432271 6.727605 5.120348 6.367599 5.772543 5.806822 6.928811 2.149071 6.680446 1.100860 7.745862 3.535477 4.719336 6.884126 5.950470 7.795194 7.398690 1.802171 0.000000 4.895356 2.955853 5.045224 2.986420 6.411627 7.023015 4.312857 5.458698 5.005442 6.569753 4.305184 6.147038 5.672125 4.958082 6.614894 2.160196 6.099283 1.106058 7.624128 3.175845 3.633841 6.860065 4.876793 7.605383 6.795321 1.788419 1.782733 0.000000 3.245125 6.685925 4.734828 4.913843 4.154759 1.017411 4.065734 2.652688 6.166984 2.802750 6.998522 6.934826 2.107855 8.377750 8.324128 6.133949 8.969278 7.032280 2.457077 4.585620 6.731535 6.597529 9.109416 9.022930 10.061394 6.626252 7.720447 7.738120 0.000000 2.524171 6.972184 5.622583 4.973991 5.418412 1.018996 4.588201 3.366172 7.029057 4.113965 7.618494 8.003098 2.066510 9.028744 9.353564 6.162898 9.815563 6.699815 4.065027 4.308746 7.132405 7.824452 9.618782 10.156510 10.903199 6.045110 7.392281 7.407117 1.759032 0.000000 0.7106901 0.3010643 0.2281182 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 8778 NPrTT= 45564 LenC2= 7927 LenP2D= 26205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.89D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -832.509714549557 -832.342184759953 0.167529789604 -832.770090479062 -0.427905719110 -832.840935649224 -0.070845170162 -832.879133120759 -0.038197471535 -832.884837970235 -0.005704849476 -832.885744802431 -0.000906832196 -832.885787380187 -0.000042577755 -832.885800212257 -0.000012832071 -832.885818664433 -0.000018452175 -832.885818085467 0.000000578965 -832.885818939432 -0.000000853965 -832.885818971050 -0.000000031618 -832.885819001830 -0.000000030780 -832.885819003532 -0.000000001702 -832.885819003686 -0.000000000154 -832.885819003682 0.000000000004 -832.885819003678 0.000000000005 -832.885819004 18 8.295941231375e+02 -4.500343116979e+03 1.559548636057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.54869692e-01 7.42163033e-03 -3.33568181e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.009447477 0.066027077 -0.018032947 -0.051744920 -0.016945088 0.047752515 0.008070498 0.019884335 -0.000358481 0.007089698 0.002544979 -0.001491995 -0.007362794 -0.028496161 0.005313692 -0.007101575 -0.000045743 0.000384645 -0.000847165 0.001284365 -0.004168866 -0.008409452 -0.004989015 0.000433693 0.014269403 -0.003891382 -0.001451578 -0.002357071 0.019559893 -0.001177531 0.004830575 -0.001092880 -0.000828558 0.005728056 -0.004923935 0.002269851 0.005838740 -0.050016309 0.012984995 -0.003752119 0.006075624 -0.007057592 -0.004907418 -0.004279198 0.007173877 0.048193120 0.002404463 -0.045753990 -0.010358238 0.003069364 -0.000680069 -0.000182449 0.020328503 0.000611951 -0.001099595 -0.008541808 0.000685335 -0.008769160 -0.006059498 0.006828753 0.003226221 0.000515480 -0.002490409 0.002298734 -0.000652948 0.000448493 -0.001545155 0.002200109 -0.003105670 -0.002238726 -0.001244669 0.002677255 -0.004405355 0.001031639 -0.000088672 0.003800253 -0.001774393 0.000579955 -0.000348316 -0.002977979 0.000649427 0.000761620 -0.002156571 -0.003961250 -0.005076349 -0.013978563 0.004468178 0.006951461 0.007140309 -0.002615009 0.066027077 0.015221673 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -832.898537865738 -832.898542329574 -0.000004463836 -832.898542296558 0.000000033016 -832.898542336653 -0.000000040095 -832.898542338102 -0.000000001449 -832.898542338437 -0.000000000335 -832.898542338456 -0.000000000019 -832.898542338478 -0.000000000022 -832.898542338 8 8.290007661415e+02 -4.482918322876e+03 1.551130063050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13248 0.85927 0.96419 0.87486 1.29146 1.02674 1.06697 0.47573 0.24723 0.40118 1.13254 0.85915 0.97631 0.86309 1.03621 1.31717 1.02022 0.28369 0.42565 0.30448 1.15926 0.83087 0.83414 0.75116 0.99412 0.92833 1.12857 0.13959 0.12118 0.40652 1.15917 0.83103 0.82698 0.74983 1.06950 0.94005 1.10839 0.27234 0.08236 0.37779 1.16012 0.82994 0.91504 0.82538 1.02072 0.86271 0.92271 0.10797 0.08562 0.29540 1.15911 0.83131 0.82475 0.73084 0.97994 1.00047 1.16526 0.21263 0.21865 0.49972 1.17429 0.81415 0.76395 0.23085 0.87451 0.85692 0.84598 0.00764 -0.06411 0.15658 1.17418 0.81404 0.74117 0.47406 0.89036 0.89117 0.88714 -0.01606 -0.09278 0.27291 1.17437 0.81408 0.76851 0.29149 0.79008 0.89127 0.89652 -0.10302 0.02251 -0.06617 1.17434 0.81411 0.76144 0.53540 0.86087 0.94473 0.80647 0.11843 0.14457 0.23668 1.17436 0.81405 0.75342 0.53509 0.93215 0.83480 0.85521 0.08178 0.19385 0.17665 1.17437 0.81406 0.75516 0.54944 0.91809 0.84606 0.85528 0.06894 0.20132 0.19870 1.17455 0.81400 0.79004 0.22865 0.89627 0.83747 0.74875 0.09722 0.03869 0.15069 1.17441 0.81415 0.75615 0.52565 0.91068 0.83320 0.86212 -0.01806 0.19615 0.15733 1.17442 0.81415 0.75602 0.52816 0.92069 0.82865 0.85523 0.04083 0.14856 0.14047 1.17460 0.81413 0.79562 0.26229 0.79832 0.89181 0.77157 0.07998 0.08637 0.11985 1.17442 0.81417 0.75601 0.53439 0.93751 0.82176 0.84357 0.14043 0.13163 0.08911 1.17418 0.81432 0.72603 0.71651 0.92847 0.87308 0.93902 0.20846 0.16070 0.23380 0.51351 0.23140 0.45963 0.17367 0.51524 0.23236 0.51136 0.22240 0.51589 0.25798 0.51560 0.25600 0.51569 0.25551 0.50820 0.25520 0.50452 0.23778 0.50299 0.24704 0.49272 0.18215 0.48681 0.17451 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.340115 -0.218496 -0.293734 -0.417436 -0.025587 -0.622678 0.339249 -0.036177 0.520357 -0.397030 -0.351354 -0.381416 0.223676 -0.211772 -0.207170 0.205460 -0.243016 -0.774574 0.255089 0.366694 0.252395 0.266235 0.226129 0.228403 0.228802 0.236596 0.257703 0.249969 0.325125 0.338674 0.00000 9.17374580e-01 -4.03016336e-01 -4.77892576e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3317 -1.0244 -1.2147 2.8217 -83.3521 -96.0039 -107.2990 -12.0555 4.4699 -7.7060 12.1995 -0.4522 -11.7473 -12.0555 4.4699 -7.7060 51.5226 13.7513 16.6050 50.7098 -72.3300 17.5470 -2.4546 -3.9341 2.8458 20.8144 -3304.9341 -1606.0673 -354.3630 -258.5969 84.7824 -21.5844 24.1633 95.4351 31.8421 -895.1458 -775.3778 -352.1382 -34.8831 46.2252 23.4996 0 -832.8985423 6.373E-9 3.994E-6 9.0700637,-0.336205,-8.7338588,-8.962967,3.3232907,-5.7291931 C01 [X(C12H12N4O2)] 0.9173746 -0.4030163 -0.4778926 @ 0.000000755 -0.000003074 -0.000001637 0.000001017 -0.000002200 -0.000003495 0.000000180 -0.000010763 0.000001369 -0.000001620 -0.000015348 -0.000011634 -0.000007448 0.000004012 0.000002042 0.000000689 -0.000000529 -0.000001891 0.000006080 0.000002531 0.000002924 -0.000000110 0.000000521 0.000001589 0.000003059 0.000001870 0.000003258 -0.000001151 0.000004364 0.000006137 -0.000000226 -0.000001260 -0.000000683 -0.000004381 0.000000511 0.000002353 -0.000001320 -0.000004937 0.000007273 0.000000771 -0.000001146 0.000000565 0.000001486 0.000003120 0.000000784 -0.000002802 0.000012265 0.000001937 0.000000676 0.000002209 -0.000000316 -0.000002600 0.000007623 -0.000004325 -0.000003266 0.000000312 0.000003790 0.000003035 0.000001097 -0.000002470 -0.000001040 -0.000002064 -0.000001151 -0.000000469 0.000003363 0.000002651 0.000001225 -0.000001344 -0.000001310 -0.000000354 0.000004625 0.000002659 0.000000368 0.000001532 0.000000325 0.000002239 -0.000003243 -0.000007559 0.000003587 0.000000262 -0.000006220 0.000004061 -0.000001718 -0.000005020 -0.000001541 0.000001070 0.000005299 -0.000000901 -0.000003659 0.000002757 232.15399999999988 AuxInfo=1/0/N:18,17,14,15,11,12,10,16,9,8,13,7,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1/rA:30O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3;;s3s4;s7;s3;s5s8;s9;s9;s1s6s8;s11;s12;s2s4;s14s15;s16;s10;s4;s11;s12;s14;s15;s17;s18;s18;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000223723 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H12N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15399999999988 0 1 AuxInfo=1/0/N:18,17,14,15,11,12,10,16,9,8,13,7,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1/rA:30O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3;;s3s4;s7;s3;s5s8;s9;s9;s1s6s8;s11;s12;s2s4;s14s15;s16;s10;s4;s11;s12;s14;s15;s17;s18;s18;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7916.inp" -scrdir="/scratch/" chk=000223723-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223723 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 16 16 14 14 14 14 12 12 12 12 12 12 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 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 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 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| 0.000068 0.000021 0.127375 0.031604 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.197832e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1269.8889338964 204 480 204 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15399999999988 AuxInfo=1/0/N:18,17,14,15,11,12,10,16,9,8,13,7,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1/rA:30O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3;;s3s4;s7;s3;s5s8;s9;s9;s1s6s8;s11;s12;s2s4;s14s15;s16;s10;s4;s11;s12;s14;s15;s17;s18;s18;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.879098 0.000000 4.245499 3.120655 0.000000 2.723458 2.347025 2.513793 0.000000 4.690035 4.420249 1.419357 3.677131 0.000000 2.318023 6.291087 4.688343 4.354789 4.409026 0.000000 2.908585 2.935033 1.383933 1.397609 2.312837 3.759206 0.000000 2.407334 4.225958 2.256555 2.485802 2.314383 2.443809 1.422310 0.000000 5.452447 2.983404 1.438790 3.220498 2.441233 6.111891 2.569693 3.670966 0.000000 3.780151 4.901107 2.195725 3.612814 1.355602 3.097563 2.261080 1.430589 3.541028 0.000000 5.728838 3.053120 2.472210 3.288045 3.632073 6.787454 3.137600 4.400553 1.413178 4.561522 0.000000 6.648074 3.759426 2.454266 4.487271 2.893995 7.037375 3.742412 4.659913 1.412196 4.193528 2.457741 0.000000 1.289042 5.020957 3.661758 2.985454 3.754947 1.380335 2.533947 1.469206 5.028345 2.656765 5.575806 6.087836 0.000000 7.103794 3.845032 3.756107 4.580070 4.785651 8.193353 4.527594 5.794420 2.436875 5.850942 1.410262 2.829208 6.984793 0.000000 7.860345 4.426145 3.743516 5.500924 4.253966 8.400018 4.963592 5.992208 2.435074 5.569030 2.827021 1.410280 7.397631 2.445083 0.000000 3.869868 1.260648 3.207614 1.410366 4.523303 5.585674 2.510872 3.730210 3.431173 4.712799 3.320125 4.518322 4.248500 4.333572 5.304775 0.000000 8.063310 4.465715 4.255543 5.544671 5.041872 8.914820 5.286675 6.474392 2.817581 6.278157 2.450335 2.452019 7.790036 1.413711 1.414438 5.231317 0.000000 4.251413 2.455462 4.667785 2.455405 5.971395 6.321997 3.804922 4.858811 4.849557 6.019468 4.459231 5.954520 5.005004 5.293479 6.598280 1.523102 6.313961 0.000000 4.377523 5.953807 3.227697 4.650238 2.104827 3.083701 3.331422 2.282581 4.492692 1.089966 5.554139 4.970540 3.127191 6.796949 6.329941 5.772991 7.134433 7.049563 0.000000 1.863997 3.243584 3.320880 1.044386 4.283177 3.857116 2.002587 2.553767 4.186270 3.902881 4.206408 5.472503 2.501008 5.503119 6.517860 2.122850 6.536544 2.609200 4.832324 0.000000 5.089371 3.123555 2.705622 2.760266 3.938575 6.388566 2.899419 4.148815 2.180943 4.589809 1.094719 3.448222 5.118470 2.179040 3.921555 2.965281 3.443565 3.894690 5.608293 3.525717 0.000000 6.765724 4.257687 2.659150 4.892543 2.629385 6.832745 3.952397 4.604680 2.168013 3.904395 3.440008 1.092949 6.044965 3.921934 2.188835 5.023196 3.450479 6.519032 4.524002 5.822053 4.339581 0.000000 7.559917 4.399730 4.638798 5.058703 5.726663 8.842623 5.224083 6.513886 3.428609 6.703505 2.170219 3.924601 7.588401 1.095414 3.439661 4.738730 2.180106 5.427456 7.665956 5.890187 2.503042 5.017274 0.000000 8.791066 5.279480 4.621328 6.487370 4.926150 9.181894 5.886442 6.825435 3.426698 6.263649 3.922370 2.169780 8.255342 3.439196 1.095354 6.250872 2.180217 7.550472 6.920724 7.508297 5.016873 2.518976 4.347424 0.000000 9.111106 5.337408 5.350825 6.552386 6.105856 10.006846 6.366145 7.567133 3.912886 7.359302 3.442278 3.443671 8.873032 2.180451 2.181228 6.138874 1.095318 7.104182 8.194117 7.536243 4.348297 4.357798 2.513811 2.513925 0.000000 3.605485 3.325975 5.055926 2.589614 6.243446 5.812579 3.955543 4.745195 5.492037 6.051805 5.176220 6.679950 4.566313 6.144793 7.451143 2.200362 7.221432 1.103554 7.013039 2.285065 4.483725 7.168638 6.277507 8.423387 8.058895 0.000000 5.048170 2.638051 5.340368 3.324928 6.629412 7.034997 4.576841 5.620912 5.432271 6.727605 5.120349 6.367599 5.772544 5.806823 6.928812 2.149072 6.680446 1.100860 7.745862 3.535477 4.719336 6.884126 5.950470 7.795194 7.398690 1.802172 0.000000 4.895356 2.955853 5.045225 2.986420 6.411627 7.023015 4.312857 5.458698 5.005442 6.569753 4.305184 6.147038 5.672125 4.958082 6.614894 2.160196 6.099283 1.106058 7.624128 3.175845 3.633841 6.860065 4.876793 7.605383 6.795321 1.788419 1.782734 0.000000 3.245125 6.685925 4.734828 4.913843 4.154760 1.017411 4.065734 2.652687 6.166984 2.802751 6.998522 6.934827 2.107855 8.377751 8.324128 6.133949 8.969278 7.032280 2.457078 4.585620 6.731536 6.597529 9.109416 9.022931 10.061394 6.626251 7.720448 7.738120 0.000000 2.524172 6.972184 5.622583 4.973991 5.418412 1.018996 4.588201 3.366171 7.029057 4.113966 7.618494 8.003098 2.066510 9.028744 9.353564 6.162898 9.815563 6.699815 4.065026 4.308746 7.132406 7.824452 9.618782 10.156510 10.903199 6.045110 7.392282 7.407117 1.759031 0.000000 C12H12N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15399999999988 AuxInfo=1/0/N:18,17,14,15,11,12,10,16,9,8,13,7,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1/rA:30O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3;;s3s4;s7;s3;s5s8;s9;s9;s1s6s8;s11;s12;s2s4;s14s15;s16;s10;s4;s11;s12;s14;s15;s17;s18;s18;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7106900 0.3010643 0.2281181 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= 8778 NPrTT= 45564 LenC2= 7927 LenP2D= 26205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.89D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -832.525827483301 -831.951189377020 0.574638106282 -832.536547297753 -0.585357920733 -832.859829989970 -0.323282692218 -832.878457541790 -0.018627551819 -832.896172646214 -0.017715104424 -832.898008838134 -0.001836191919 -832.898396748953 -0.000387910819 -832.898477364041 -0.000080615088 -832.898483527128 -0.000006163086 -832.898485109849 -0.000001582722 -832.898527673844 -0.000042563995 -832.898527404713 0.000000269131 -832.898527884065 -0.000000479352 -832.898527951249 -0.000000067184 -832.898527965516 -0.000000014267 -832.898527966115 -0.000000000599 -832.898527966159 -0.000000000044 -832.898527966183 -0.000000000024 -832.898527966 19 8.290009009072e+02 -4.482918672858e+03 1.551130310088e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940958. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.63D-15 1.08D-09 XBig12= 5.14D+02 1.12D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.63D-15 1.08D-09 XBig12= 1.43D+02 2.06D+00. 90 vectors produced by pass 2 Test12= 9.63D-15 1.08D-09 XBig12= 7.54D-01 8.06D-02. 90 vectors produced by pass 3 Test12= 9.63D-15 1.08D-09 XBig12= 4.63D-04 1.58D-03. 76 vectors produced by pass 4 Test12= 9.63D-15 1.08D-09 XBig12= 7.54D-08 2.42D-05. 10 vectors produced by pass 5 Test12= 9.63D-15 1.08D-09 XBig12= 5.64D-12 2.07D-07. 3 vectors produced by pass 6 Test12= 9.63D-15 1.08D-09 XBig12= 1.16D-15 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 449 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.414 10.618 170.842 -5.856 19.558 96.183 436.474 14.842 338.555 -29.536 64.720 184.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1972.400S Sun Dec 3 07:15:06 2017 -18.74917 -18.74462 -14.09232 -14.04362 -14.03616 -14.03348 -10.02600 -10.01376 -9.99928 -9.95584 -9.94224 -9.92658 -9.91252 -9.90985 -9.90863 -9.90760 -9.90753 -9.90563 -0.98060 -0.95751 -0.95589 -0.86750 -0.84161 -0.80576 -0.76067 -0.73489 -0.68046 -0.67920 -0.67556 -0.61246 -0.58611 -0.57084 -0.55746 -0.54387 -0.51821 -0.50219 -0.48903 -0.45807 -0.45310 -0.43352 -0.42883 -0.42244 -0.40504 -0.39719 -0.38986 -0.38886 -0.37832 -0.37030 -0.36902 -0.36363 -0.34863 -0.33722 -0.32478 -0.31819 -0.30819 -0.27994 -0.26375 -0.25403 -0.24314 -0.23038 -0.22605 -0.21664 -0.20874 -0.20355 -0.07562 -0.05177 -0.03872 -0.03319 -0.00767 0.03803 0.06216 0.06993 0.08336 0.09323 0.09661 0.10657 0.11058 0.12358 0.13083 0.13909 0.14117 0.14998 0.15100 0.15949 0.16330 0.16690 0.17548 0.18946 0.19821 0.21179 0.21534 0.23147 0.23769 0.24279 0.24808 0.25543 0.25882 0.26457 0.27033 0.27903 0.28810 0.29825 0.30309 0.31377 0.31858 0.32516 0.33694 0.34046 0.34825 0.35705 0.36256 0.36859 0.37443 0.37948 0.38444 0.39233 0.39613 0.40145 0.41253 0.41612 0.43155 0.44025 0.45147 0.46465 0.46485 0.47417 0.48250 0.48479 0.49288 0.50275 0.50838 0.52233 0.53232 0.55946 0.58168 0.59281 0.60427 0.61330 0.62793 0.62824 0.64256 0.65242 0.66264 0.67677 0.70467 0.71131 0.73100 0.75082 0.76753 0.79470 0.79964 0.82556 0.85629 0.86971 0.88218 0.90601 0.91564 0.92238 0.92387 0.93158 0.95486 0.97104 0.97548 0.99703 1.02038 1.03819 1.05059 1.06734 1.07859 1.08522 1.10759 1.12417 1.14738 1.17477 1.20051 1.20777 1.22731 1.26097 1.32479 1.33290 1.44578 1.47377 1.49284 1.51729 1.67090 1.71044 22.28741 22.33394 22.41813 22.53516 22.55143 22.55838 22.57953 22.60858 22.63155 22.67431 22.71033 22.77097 31.43803 31.48403 31.49189 31.51997 41.53990 41.55573 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.340117 -0.218526 -0.293846 -0.417440 -0.025602 -0.622680 0.339352 -0.036177 0.520494 -0.397048 -0.351459 -0.381452 0.223678 -0.211674 -0.207224 0.205470 -0.243016 -0.774537 0.255088 0.366685 0.252433 0.266233 0.226087 0.228427 0.228805 0.236592 0.257696 0.249954 0.325123 0.338680 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N N C C C C C C C C C C C C -0.340117 -0.218526 -0.293846 -0.050755 -0.025602 0.041123 0.339352 -0.036177 0.520494 -0.141960 -0.099026 -0.115219 0.223678 0.014414 0.021202 0.205470 -0.014211 -0.030295 0.00000 -9.56170708e-01 -3.32397458e-01 4.56017628e-01 2.42413787e+02 1.06182400e+01 1.70841857e+02 -5.85609400e+00 1.95582534e+01 9.61827076e+01 -10.9106 -5.7638 -0.0008 -0.0004 -0.0002 4.9915 28.8054 38.1752 51.4211 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1732 38.1579 51.4128 57.3652 75.0382 99.5453 115.2654 120.6985 179.9344 205.2372 260.6261 279.7478 289.1526 322.8913 357.3027 405.6808 420.1836 467.3442 485.1412 499.6528 546.4827 556.3000 573.9160 595.8231 611.0679 636.7412 639.5968 672.2028 692.4315 713.2161 746.9214 763.8870 781.1830 833.2507 838.8456 847.3456 916.9525 934.5128 964.6818 971.6029 990.0104 991.4698 997.7710 1016.8933 1029.8738 1040.4493 1044.7423 1086.5184 1102.0698 1172.6648 1184.3148 1196.5902 1223.8361 1284.3394 1306.0974 1319.8113 1378.9068 1386.8258 1388.1404 1403.9590 1445.6679 1448.7275 1463.2099 1472.1289 1497.1520 1502.9090 1558.5955 1585.9349 1604.1879 1613.2398 1624.1006 1639.6613 2994.0007 3083.1383 3125.0364 3130.8939 3141.3286 3154.6562 3166.8966 3181.9327 3191.0400 3204.5675 3532.4301 3686.6962 1.0495 3.9467 5.2381 6.2330 3.6308 5.2367 6.7950 5.4073 6.1189 5.2355 6.0690 6.1549 5.8517 3.7769 4.4178 2.8724 4.7497 7.9330 1.2466 3.2515 1.7755 2.3127 2.9323 3.7184 6.1700 4.9527 4.6099 6.3435 2.0967 5.8078 3.7063 1.8038 4.1504 1.5219 1.2639 1.6991 1.4428 3.8845 3.1250 1.3887 4.0903 1.4933 2.0468 3.5641 2.5232 1.6938 2.0209 1.7569 2.4949 1.0527 1.1242 1.4820 3.2890 5.0077 4.5875 1.3183 3.5049 1.3137 7.4608 4.8613 2.4011 1.0776 1.2899 1.9161 4.6374 3.3502 5.2980 2.6005 6.8105 6.1679 1.6480 3.7043 1.0378 1.0973 1.0998 1.0850 1.0892 1.0942 1.0989 1.0975 1.0797 1.0972 1.0449 1.1045 0.0005 0.0034 0.0082 0.0121 0.0120 0.0306 0.0532 0.0464 0.1167 0.1299 0.2429 0.2838 0.2883 0.2320 0.3323 0.2785 0.4941 1.0209 0.1729 0.4783 0.3124 0.4217 0.5691 0.7778 1.3574 1.1831 1.1111 1.6888 0.5923 1.7406 1.2183 0.6202 1.4923 0.6226 0.5240 0.7188 0.7147 1.9987 1.7134 0.7724 2.3620 0.8649 1.2006 2.1715 1.5768 1.0803 1.2996 1.2220 1.7853 0.8529 0.9290 1.2502 2.9024 4.8669 4.6109 1.3530 3.9265 1.4887 8.4703 5.6456 2.9567 1.3326 1.6272 2.4466 6.1243 4.4585 7.5827 3.8537 10.3262 9.4576 2.5611 5.8677 5.4811 6.1456 6.3282 6.2663 6.3327 6.4158 6.4934 6.5467 6.4779 6.6388 7.6819 8.8452 0.3786 0.7091 3.4524 1.9893 4.3342 7.7257 6.4840 4.5823 1.6915 10.1644 0.7376 1.6799 3.4720 1.9161 2.0938 0.2859 0.2151 6.4244 118.9198 14.0358 93.7790 58.7601 12.8514 3.1826 0.0501 3.3856 3.8466 22.5823 28.7483 22.0768 27.0305 46.0562 68.4226 21.2572 2.0483 64.6836 5.1081 24.3354 31.1959 1.0898 0.5835 0.1562 12.4678 18.5886 1.8484 19.7217 12.4205 9.5118 8.6977 0.0826 2.2448 5.1816 89.4531 160.5931 11.3392 1.5517 188.9652 22.3550 17.1188 137.1862 18.6838 24.3776 41.3642 14.4133 167.1082 32.3083 291.2707 666.2869 23.3755 15.1557 177.6658 46.6994 6.1905 12.5451 10.1586 0.5117 9.6290 30.4272 21.6697 4.2098 269.9870 3.2395 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