Gaussian 09 GINC-KIMIK2124 CBGUSER 000035525 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.10909999999996 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,9.3,12.1/rA:26O1NNCCC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s2;s3;s7;s8;s9;s10;s4;s4;s5;s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-455.inp" -scrdir="/scratch/" chk=000035525.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000035525 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 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 3 4 4 4 5 5 7 7 8 8 9 9 10 10 11 11 11 12 12 12 6 4 6 7 5 6 8 5 13 14 15 16 9 17 10 18 11 19 12 20 21 22 23 24 25 26 1.2257 1.445 1.4127 1.3623 1.4451 1.4129 1.3623 1.5226 1.0955 1.0955 1.0956 1.0952 1.338 1.0848 1.338 1.0847 1.4929 1.086 1.4929 1.086 1.0943 1.0943 1.0946 1.0943 1.0942 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 5 5 6 2 2 2 5 5 13 3 3 3 4 4 15 1 1 2 2 2 9 3 3 10 7 7 11 8 8 12 9 9 9 21 21 22 10 10 10 24 24 25 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 7 7 6 8 8 5 13 14 13 14 14 4 15 16 15 16 16 2 3 3 9 17 17 10 18 18 11 19 19 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 111.9019 124.0475 124.0506 111.9019 124.0426 124.0555 104.8275 109.7822 110.5874 110.9416 110.8157 109.7954 104.8153 109.7793 110.5883 110.9435 110.8184 109.8039 126.7822 126.768 106.4499 122.7646 116.2024 121.0329 122.7646 116.2031 121.0323 123.6118 121.5234 114.8646 123.6118 121.524 114.864 109.9109 109.9122 112.2788 108.3288 108.1534 108.1518 109.9186 109.9114 112.2836 108.3278 108.1451 108.149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 4 4 7 7 4 4 6 6 6 6 6 8 8 8 5 5 8 8 5 5 6 6 2 2 2 13 13 13 14 14 14 2 2 17 17 3 3 18 18 7 7 7 19 19 19 8 8 8 20 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 5 5 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 13 14 5 13 14 1 3 1 3 9 17 9 17 4 15 16 4 15 16 1 2 1 2 10 18 10 18 3 15 16 3 15 16 3 15 16 11 19 11 19 12 20 12 20 21 22 23 21 22 23 24 25 26 24 25 26 2.7212 -116.4965 122.2011 -177.2865 63.4958 -57.8066 178.8836 -1.1163 -1.1087 178.8914 -0.0062 179.9527 179.9851 -0.056 2.7182 -116.4935 122.1948 -177.2851 63.5032 -57.8086 178.8881 -1.112 -1.1086 178.8913 -0.0111 179.9418 179.9852 -0.0619 -3.1791 115.2472 -122.5013 115.2568 -126.3169 -4.0655 -122.5059 -4.0796 118.1719 -179.9682 -0.1424 0.0748 179.9006 -179.9636 -0.1423 0.0857 179.907 120.3744 -120.4863 -0.0565 -59.4619 59.6773 -179.8928 120.374 -120.4837 -0.0549 -59.4581 59.6842 -179.8869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4647 LenP2D= 15840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.52D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00854 0.00860 0.00966 0.01349 0.01563 0.01711 0.01711 0.01995 0.02190 0.02257 0.02578 0.02588 0.02897 0.02920 0.04215 0.04512 0.05727 0.06196 0.07187 0.07187 0.07219 0.07231 0.08398 0.08445 0.09433 0.10879 0.14718 0.15970 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16054 0.16251 0.21676 0.22000 0.22000 0.22768 0.23226 0.24999 0.25000 0.25071 0.27934 0.30954 0.33133 0.33745 0.34119 0.34176 0.34202 0.34255 0.34285 0.34321 0.34324 0.34326 0.34344 0.34566 0.35279 0.35399 0.35426 0.36041 0.36453 0.40800 0.42822 0.43132 0.51442 0.52494 0.57660 0.63779 0.88147 RFO step: Lambda=-1.44355070D-07. 1 2 3 0.00151529 0.00000307 0.00000000 0.00000395 0.00000357 0.00000357 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.38054 2.78050 2.66453 2.65098 2.78050 2.66453 2.65098 2.94963 2.09080 2.09064 2.09080 2.09065 2.57606 2.07064 2.57606 2.07064 2.85658 2.07768 2.85658 2.07768 2.09378 2.09381 2.08728 2.09378 2.09381 2.08728 1.97156 2.16896 2.14264 1.97156 2.16896 2.14264 1.81085 1.92912 1.92960 1.95533 1.95503 1.88412 1.81085 1.92912 1.92960 1.95544 1.95491 1.88412 2.21162 2.21162 1.85995 2.18656 1.96592 2.13070 2.18656 1.96592 2.13070 2.15056 2.09567 2.03695 2.15056 2.09567 2.03695 1.94618 1.94621 1.94284 1.86332 1.88080 1.88076 1.94619 1.94620 1.94284 1.86332 1.88080 1.88076 0.00395 -2.09513 2.10293 3.13842 1.03934 -1.04579 3.13897 -0.00123 0.00438 -3.13582 0.00451 -3.13739 3.13830 -0.00360 0.00464 -2.09457 2.10348 3.13905 1.03984 -1.04529 3.14064 -0.00235 0.00610 -3.13688 0.00456 -3.13725 3.13829 -0.00352 -0.00491 2.07638 -2.08650 2.07631 -2.12558 -0.00528 -2.08656 -0.00528 2.11503 3.14145 0.00009 0.00020 -3.14116 -3.14159 0.00020 0.00025 -3.14115 2.10196 -2.10010 0.00092 -1.03985 1.04127 -3.14090 2.10195 -2.10012 0.00089 -1.03984 1.04128 -3.14089 0.00008 0.00001 -0.00004 0.00002 0.00001 -0.00004 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00003 0.00002 0.00004 -0.00002 0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00003 0.00003 -0.00005 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00004 0.00002 -0.00005 -0.00004 0.00002 0.00028 -0.00002 0.00009 -0.00002 0.00009 -0.00010 0.00012 -0.00009 0.00012 -0.00002 0.00006 -0.00002 0.00006 0.00006 0.00004 0.00006 0.00005 0.00004 0.00006 0.00002 -0.00010 0.00013 0.00002 -0.00010 0.00013 -0.00005 0.00002 -0.00028 0.00018 0.00024 -0.00013 -0.00004 0.00002 -0.00027 0.00010 0.00033 -0.00013 -0.00002 -0.00002 0.00004 0.00016 -0.00005 -0.00011 0.00016 -0.00005 -0.00011 -0.00047 0.00001 0.00045 -0.00047 0.00001 0.00045 0.00017 0.00010 -0.00017 -0.00016 0.00003 0.00003 0.00016 0.00011 -0.00017 -0.00016 0.00003 0.00003 -0.00264 -0.00284 -0.00252 0.00114 0.00094 0.00126 0.00185 0.00078 -0.00185 -0.00293 -0.00185 -0.00162 0.00228 0.00251 -0.00317 -0.00327 -0.00295 0.00065 0.00055 0.00088 0.00057 0.00164 -0.00319 -0.00211 -0.00190 -0.00173 0.00229 0.00245 0.00332 0.00336 0.00350 0.00341 0.00345 0.00359 0.00355 0.00360 0.00374 0.00011 0.00002 -0.00015 -0.00024 -0.00001 -0.00007 -0.00018 -0.00025 -0.00029 -0.00031 -0.00032 -0.00020 -0.00023 -0.00024 -0.00028 -0.00031 -0.00031 -0.00022 -0.00025 -0.00025 0.00007 0.00007 -0.00003 -0.00002 0.00007 -0.00003 -0.00002 -0.00026 -0.00004 0.00001 -0.00004 0.00001 0.00006 -0.00009 0.00006 -0.00009 -0.00002 -0.00005 -0.00002 -0.00005 -0.00002 -0.00001 -0.00005 -0.00002 -0.00001 -0.00005 0.00000 0.00008 -0.00007 0.00001 0.00008 -0.00007 0.00002 0.00017 0.00007 -0.00021 -0.00016 0.00011 0.00002 0.00017 0.00007 -0.00025 -0.00012 0.00011 0.00002 0.00002 -0.00004 -0.00012 0.00000 0.00012 -0.00012 0.00000 0.00012 0.00018 0.00000 -0.00018 0.00018 0.00000 -0.00018 -0.00005 -0.00003 0.00001 0.00010 -0.00001 0.00000 -0.00006 -0.00003 0.00001 0.00010 -0.00002 0.00000 -0.00116 -0.00101 -0.00130 0.00034 0.00049 0.00020 0.00081 0.00034 -0.00067 -0.00113 -0.00098 -0.00095 0.00067 0.00070 -0.00139 -0.00120 -0.00149 0.00013 0.00032 0.00003 0.00025 0.00072 -0.00124 -0.00077 -0.00099 -0.00099 0.00067 0.00067 0.00146 0.00155 0.00142 0.00157 0.00166 0.00153 0.00144 0.00153 0.00141 0.00011 0.00004 0.00008 0.00001 0.00006 0.00000 0.00006 0.00000 -0.00022 -0.00016 -0.00017 -0.00015 -0.00009 -0.00011 -0.00022 -0.00015 -0.00017 -0.00016 -0.00009 -0.00011 0.00002 0.00003 -0.00006 0.00000 0.00003 -0.00006 0.00000 0.00002 -0.00006 0.00010 -0.00006 0.00009 -0.00004 0.00003 -0.00004 0.00003 -0.00004 0.00001 -0.00004 0.00001 0.00004 0.00002 0.00001 0.00004 0.00003 0.00001 0.00002 -0.00004 0.00004 0.00002 -0.00004 0.00004 -0.00002 0.00019 -0.00021 -0.00003 0.00008 -0.00002 -0.00002 0.00018 -0.00020 -0.00015 0.00021 -0.00002 0.00000 0.00000 0.00001 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 -0.00029 0.00001 0.00027 -0.00029 0.00001 0.00027 0.00011 0.00007 -0.00015 -0.00006 0.00001 0.00003 0.00010 0.00008 -0.00015 -0.00006 0.00001 0.00003 -0.00380 -0.00385 -0.00382 0.00148 0.00142 0.00146 0.00266 0.00112 -0.00252 -0.00407 -0.00283 -0.00257 0.00295 0.00321 -0.00456 -0.00447 -0.00443 0.00078 0.00087 0.00091 0.00082 0.00236 -0.00443 -0.00289 -0.00289 -0.00273 0.00296 0.00312 0.00478 0.00491 0.00493 0.00498 0.00511 0.00513 0.00500 0.00513 0.00514 0.00022 0.00006 -0.00007 -0.00023 0.00006 -0.00007 -0.00012 -0.00024 -0.00051 -0.00047 -0.00050 -0.00036 -0.00032 -0.00034 -0.00050 -0.00046 -0.00048 -0.00038 -0.00034 -0.00036 2.38057 2.78053 2.66447 2.65099 2.78053 2.66447 2.65099 2.94965 2.09074 2.09074 2.09074 2.09074 2.57602 2.07067 2.57602 2.07067 2.85654 2.07769 2.85654 2.07769 2.09382 2.09383 2.08729 2.09382 2.09383 2.08728 1.97158 2.16892 2.14269 1.97158 2.16892 2.14269 1.81083 1.92930 1.92940 1.95530 1.95511 1.88410 1.81083 1.92930 1.92940 1.95529 1.95512 1.88410 2.21161 2.21161 1.85996 2.18660 1.96588 2.13071 2.18660 1.96588 2.13071 2.15027 2.09568 2.03723 2.15027 2.09568 2.03723 1.94629 1.94628 1.94268 1.86325 1.88081 1.88079 1.94629 1.94628 1.94268 1.86325 1.88081 1.88079 0.00015 -2.09898 2.09911 3.13990 1.04076 -1.04433 -3.14155 -0.00011 0.00186 -3.13989 0.00168 -3.13996 3.14125 -0.00039 0.00008 -2.09904 2.09905 3.13983 1.04071 -1.04439 3.14145 0.00001 0.00167 -3.13977 0.00167 -3.13998 3.14125 -0.00040 -0.00013 2.08129 -2.08157 2.08129 -2.12047 -0.00015 -2.08157 -0.00015 2.12017 -3.14152 0.00015 0.00013 -3.14139 -3.14153 0.00013 0.00013 -3.14139 2.10145 -2.10057 0.00042 -1.04021 1.04095 -3.14124 2.10145 -2.10058 0.00041 -1.04022 1.04094 -3.14125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000017 0.006091 0.001515 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.084040e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 3 4 4 4 5 5 7 7 8 8 9 9 10 10 11 11 11 12 12 12 6 4 6 7 5 6 8 5 13 14 15 16 9 17 10 18 11 19 12 20 21 22 23 24 25 26 1.2597 1.4714 1.41 1.4028 1.4714 1.41 1.4028 1.5609 1.1064 1.1063 1.1064 1.1063 1.3632 1.0957 1.3632 1.0957 1.5116 1.0995 1.5116 1.0995 1.108 1.108 1.1045 1.108 1.108 1.1045 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 5 5 6 2 2 2 5 5 13 3 3 3 4 4 15 1 1 2 2 2 9 3 3 10 7 7 11 8 8 12 9 9 9 21 21 22 10 10 10 24 24 25 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 7 7 6 8 8 5 13 14 13 14 14 4 15 16 15 16 16 2 3 3 9 17 17 10 18 18 11 19 19 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 112.962 124.2722 122.7645 112.962 124.2723 122.7644 103.7541 110.5302 110.5581 112.0319 112.0148 107.9518 103.754 110.5305 110.5579 112.0384 112.0084 107.9519 126.7164 126.7164 106.5672 125.2806 112.6392 122.0802 125.2806 112.6392 122.0802 123.2181 120.0731 116.7088 123.2182 120.0731 116.7088 111.5079 111.5098 111.3165 106.7603 107.7621 107.7598 111.5086 111.5091 111.3165 106.7603 107.762 107.7599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 4 4 7 7 4 4 6 6 6 6 6 8 8 8 5 5 8 8 5 5 6 6 2 2 2 13 13 13 14 14 14 2 2 17 17 3 3 18 18 7 7 7 19 19 19 8 8 8 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 4 4 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 5 5 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 5 13 14 5 13 14 1 3 1 3 9 17 9 17 4 15 16 4 15 16 1 2 1 2 10 18 10 18 3 15 16 3 15 16 3 15 16 11 19 11 19 12 20 12 20 21 22 23 21 22 23 24 25 26 24 25 0.2265 -120.0421 120.4888 179.8182 59.5497 -59.9194 -180.1501 -0.0704 0.2511 -179.6692 0.2585 -179.7595 179.8115 -0.2064 0.266 -120.0103 120.5205 179.8545 59.5782 -59.891 179.9452 -0.1346 0.3495 -179.7302 0.2613 -179.7514 179.8108 -0.202 -0.2814 118.9676 -119.5477 118.9641 -121.787 -0.3023 -119.5514 -0.3024 121.1823 -180.0081 0.005 0.0114 -179.9755 -179.9997 0.0115 0.0142 -179.9747 120.4337 -120.327 0.0526 -59.579 59.6604 -179.9601 120.4326 -120.328 0.0511 -59.5782 59.6612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 AuxInfo=1/0/N:11,12,9,10,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,9.3,12.1/rA:26O1NNCCC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s2;s3;s7;s8;s9;s10;s4;s4;s5;s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360445 0.000000 2.360445 2.263261 0.000000 3.550471 1.445033 2.352011 0.000000 3.550590 2.352149 1.445103 1.522616 0.000000 1.225700 1.412706 1.412866 2.367874 2.368063 0.000000 2.913167 1.362255 3.577960 2.479539 3.675055 2.450835 0.000000 2.913167 3.577960 1.362255 3.674919 2.479545 2.451032 4.836607 0.000000 4.248682 2.370388 4.618787 2.896300 4.353443 3.680894 1.337978 5.947484 0.000000 4.248682 4.618787 2.370388 4.353323 2.896240 3.681082 5.947484 1.337978 6.943406 0.000000 5.274638 3.758450 6.021195 4.388427 5.842318 4.946655 2.496077 7.315862 1.492904 8.373756 0.000000 5.274638 6.021195 3.758449 5.842196 4.388365 4.946853 7.315862 2.496077 8.373756 1.492903 9.777813 0.000000 4.196031 2.088034 3.071436 1.095532 2.170471 3.078155 2.819030 4.325062 2.943614 4.914331 4.357768 6.382963 0.000000 4.248228 2.097949 3.121314 1.095451 2.168831 3.123884 2.795635 4.393469 2.882088 4.976206 4.294428 6.454745 1.792502 0.000000 4.196152 3.071570 2.088122 2.170560 1.095617 3.078352 4.325197 2.819066 4.914455 2.943584 6.383072 4.357704 2.941208 2.304677 0.000000 4.248134 3.121253 2.097857 2.168705 1.095238 3.123871 4.393415 2.795550 4.976175 2.882034 6.454727 4.294401 2.304577 2.895100 1.792491 0.000000 2.609347 2.082685 3.985491 3.425754 4.415391 2.639630 1.084813 5.084731 2.112710 6.315834 2.741661 7.576656 3.803847 3.793623 5.074614 5.154449 0.000000 2.609369 3.985453 2.082614 4.415183 3.425702 2.639798 5.084710 1.084715 6.315804 2.112622 7.576638 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0.12971 -0.02993 -0.02187 -0.04729 0.07958 -0.51908 -0.75463 -0.65360 0.89581 0.45848 0.21103 -0.48940 -0.25644 -0.00631 -0.26247 1.11556 -1.36263 0.04231 -0.01216 0.78270 0.09787 0.86402 0.91229 0.53204 0.54751 -0.58975 0.72002 0.34873 0.22266 -0.17193 0.03533 -0.05815 -0.00193 0.01929 -0.01693 0.05052 -0.07384 -0.04647 0.08154 0.08970 -0.01046 0.00261 0.00214 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13245 0.85925 0.97081 0.83773 1.28892 1.04579 1.07515 0.43119 0.21016 0.38801 1.15905 0.83114 0.82267 0.65605 0.99057 0.95796 1.19105 0.10445 0.02857 0.42021 1.15905 0.83114 0.82266 0.65614 0.99053 0.95791 1.19105 0.10453 0.02864 0.42026 1.17420 0.81422 0.73250 0.62847 0.89400 0.81093 0.97671 0.10558 0.06627 0.23285 1.17420 0.81422 0.73251 0.62843 0.89398 0.81093 0.97674 0.10556 0.06628 0.23286 1.17440 0.81438 0.79047 0.09614 0.84917 0.87695 0.80442 0.12856 0.04723 0.15752 1.17430 0.81428 0.76324 0.36335 0.85289 0.97464 0.81496 0.01606 0.12688 0.22873 1.17430 0.81428 0.76325 0.36331 0.85290 0.97467 0.81494 0.01607 0.12692 0.22872 1.17430 0.81426 0.74313 0.47012 0.90401 0.92028 0.81283 -0.01599 0.09673 0.28842 1.17430 0.81426 0.74312 0.47014 0.90400 0.92023 0.81286 -0.01601 0.09670 0.28843 1.17418 0.81433 0.72612 0.70894 0.88897 0.92738 0.92581 0.15526 0.21740 0.20674 1.17418 0.81433 0.72612 0.70898 0.88897 0.92733 0.92581 0.15527 0.21743 0.20674 0.51841 0.23353 0.51806 0.23655 0.51838 0.23359 0.51814 0.23638 0.51460 0.21042 0.51464 0.21033 0.52455 0.24332 0.52451 0.24341 0.51353 0.26439 0.51356 0.26460 0.51447 0.26055 0.51352 0.26442 0.51358 0.26458 0.51443 0.26062 0.0012 4.4131 -0.0003 4.4131 -66.5925 -73.4542 -74.6690 0.0001 0.0405 -0.0003 4.9794 -1.8823 -3.0971 0.0001 0.0405 -0.0003 0.0136 12.1216 -0.0016 0.0018 -5.7069 0.0003 0.0020 -0.3460 -0.0011 -0.2713 -3539.0284 -511.9494 -102.6330 0.0198 -0.0463 0.0025 -0.0002 -0.6638 0.0005 -651.2723 -642.5464 -94.6809 -0.0011 0.7085 0.0016 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 0 152.10909999999996 AuxInfo=1/0/N:11,12,9,10,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,9.3,12.1/rA:26O1NNCCC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s2;s3;s7;s8;s9;s10;s4;s4;s5;s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.387237 0.000000 2.387237 2.260539 0.000000 3.617091 1.471378 2.386076 0.000000 3.617093 2.386077 1.471378 1.560877 0.000000 1.259730 1.410009 1.410010 2.402459 2.402460 0.000000 2.927279 1.402841 3.608035 2.541185 3.753334 2.469219 0.000000 2.927282 3.608036 1.402840 3.753334 2.541185 2.469219 4.888211 0.000000 4.290377 2.456688 4.709836 3.020530 4.502571 3.742312 1.363191 6.064272 0.000000 4.290379 4.709839 2.456688 4.502570 3.020530 3.742312 6.064273 1.363191 7.143127 0.000000 5.282293 3.849228 6.105245 4.532164 6.003935 4.996262 2.530040 7.413745 1.511637 8.558581 0.000000 5.282297 6.105248 3.849227 6.003935 4.532164 4.996261 7.413747 2.530040 8.558583 1.511637 9.934625 0.000000 4.298680 2.128596 3.150104 1.106403 2.226232 3.148263 2.866909 4.461122 3.030369 5.124324 4.473937 6.616188 0.000000 4.302660 2.128882 3.154040 1.106321 2.225954 3.151360 2.869640 4.463635 3.032404 5.125703 4.477045 6.617086 1.789584 0.000000 4.298848 3.150189 2.128598 2.226312 1.106402 3.148060 4.461366 2.867093 5.124708 3.030747 6.616592 4.474278 2.988138 2.390736 0.000000 4.302494 3.153957 2.128880 2.225874 1.106322 3.151562 4.463391 2.869458 5.125320 3.032028 6.616683 4.476705 2.390506 2.984343 1.789585 0.000000 2.537666 2.086137 3.947810 3.464080 4.444807 2.593568 1.095734 5.048921 2.155352 6.335761 2.793563 7.561224 3.849506 3.853307 5.167237 5.169689 0.000000 2.537668 3.947812 2.086137 4.444807 3.464080 2.593567 5.048921 1.095734 6.335761 2.155352 7.561223 2.793564 5.167068 5.169858 3.849585 3.853228 4.969298 0.000000 4.925919 2.731271 4.821755 2.712610 4.273259 4.135140 2.137567 6.221948 1.099463 7.148602 2.233349 8.624369 2.528184 2.527601 4.804996 4.805067 3.124805 6.668900 0.000000 4.925921 4.821756 2.731269 4.273259 2.712610 4.135139 6.221947 2.137567 7.148601 1.099463 8.624366 2.233348 4.804544 4.805516 2.528724 2.527063 6.668899 3.124805 6.984853 0.000000 6.001205 4.501330 6.730785 5.044501 6.538087 5.679090 3.264127 8.051509 2.177333 9.160054 1.107981 10.551787 4.746136 5.072860 7.226548 7.002674 3.567256 8.234067 2.611467 9.177482 0.000000 6.001243 4.500864 6.732975 5.046346 6.539971 5.679597 3.263580 8.053079 2.177367 9.161925 1.107995 10.553170 5.072823 4.751411 7.004647 7.228091 3.566196 8.234948 2.611979 9.180016 1.778566 0.000000 4.991208 4.065112 6.234770 5.038693 6.388978 4.975373 2.662287 7.443919 2.172318 8.679570 1.104540 9.971579 5.097314 5.101748 7.045289 7.045636 2.464615 7.429679 3.136848 8.882064 1.787264 1.787250 0.000000 6.001459 6.730936 4.501302 6.538156 5.044437 5.679066 8.051811 3.264130 9.160443 2.177342 10.552253 1.107982 7.226201 7.003199 4.746395 5.072385 8.234369 3.567264 9.177863 2.611474 11.225899 11.085680 10.619964 0.000000 6.000997 6.732830 4.500890 6.539902 5.046410 5.679621 8.052779 3.263578 9.161538 2.177358 10.552704 1.107994 7.004120 7.228437 5.073298 4.751153 8.234648 3.566190 9.179641 2.611972 11.084692 11.228020 10.619711 1.778566 0.000000 4.991214 6.234773 4.065112 6.388979 5.038693 4.975373 7.443922 2.662288 8.679572 2.172318 9.971581 1.104540 7.044949 7.045977 5.097562 5.101501 7.429681 2.464617 8.882068 3.136848 10.619506 10.620173 9.885869 1.787264 1.787250 0.000000 2.9621337 0.3844986 0.3432896 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4618 LenP2D= 15685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.69D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -535.029026845142 -534.950398547517 0.078628297624 -535.261616622968 -0.311218075451 -535.309298670082 -0.047682047114 -535.348274552855 -0.038975882773 -535.357044525302 -0.008769972447 -535.357622973301 -0.000578447999 -535.357646627481 -0.000023654180 -535.357625852692 0.000020774789 -535.357625911566 -0.000000058874 -535.357626099153 -0.000000187587 -535.357626147955 -0.000000048802 -535.357626169090 -0.000000021135 -535.357626169254 -0.000000000163 -535.357626169270 -0.000000000016 -535.357626169283 -0.000000000013 -535.357626169 16 5.336180077007e+02 -2.625956809562e+03 8.673376767996e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532137. IVT= 86386 IEndB= 86386 NGot= 4160749568 MDV= 4099871332 LenX= 4099871332 LenY= 4099848987 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.64039698e-04 1.73625569e+00 -1.25837556e-04 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 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000013103 -0.046310538 0.000000517 -0.033703944 -0.007997490 0.001647610 0.033748294 -0.007987230 -0.001652920 0.008456905 0.007258815 -0.000931695 -0.008399878 0.007126458 0.001086271 -0.000096351 0.036193247 0.000000623 0.007679856 -0.012202813 0.000018258 -0.007649316 -0.012147877 -0.000023157 0.020433237 0.008540566 -0.000305652 -0.020435338 0.008603848 0.000320767 -0.000255167 -0.000858766 0.000132404 0.000233108 -0.000926189 -0.000100418 0.005324286 0.005941349 -0.003774678 0.005528883 0.005031344 0.002870964 -0.005305017 0.005923596 0.003723405 -0.005581758 0.005099953 -0.002972683 -0.002932095 -0.006882624 0.000013085 0.002922667 -0.006951012 -0.000007836 -0.003353438 0.008046658 -0.000231097 0.003344898 0.007978326 0.000230422 0.007502822 0.002132012 -0.005424579 0.007497209 0.002299318 0.005390962 0.000304195 -0.006207907 0.000093080 -0.007477636 0.002131129 0.005402033 -0.007511262 0.002308128 -0.005410534 -0.000288265 -0.006142302 -0.000095150 0.046310538 0.010436107 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -535.369016804832 -535.369070062093 -0.000053257261 -535.369070141584 -0.000000079491 -535.369070166272 -0.000000024688 -535.369070274838 -0.000000108566 -535.369070276048 -0.000000001210 -535.369070276081 -0.000000000034 -535.369070276139 -0.000000000058 -535.369070276 8 5.327313714027e+02 -2.602241155913e+03 8.560777933701e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532137. IVT= 86386 IEndB= 86386 NGot= 4160749568 MDV= 4099871332 LenX= 4099871332 LenY= 4099848987 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.735570 -14.043648 -14.043644 -10.023827 -9.959719 -9.959654 -9.930966 -9.930958 -9.897202 -9.897195 -9.889521 -9.889519 -0.970856 -0.898090 -0.855249 -0.729508 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13251 0.85920 0.97302 0.85359 1.28696 1.01674 1.07934 0.44497 0.22365 0.40146 1.15912 0.83113 0.82075 0.68703 0.97669 0.94536 1.18656 0.12173 0.04237 0.42874 1.15912 0.83113 0.82075 0.68703 0.97669 0.94536 1.18656 0.12173 0.04237 0.42874 1.17428 0.81426 0.73172 0.64859 0.87889 0.79578 0.96990 0.10497 0.06954 0.22362 1.17428 0.81426 0.73172 0.64859 0.87889 0.79578 0.96990 0.10497 0.06953 0.22363 1.17444 0.81440 0.79116 0.11058 0.84288 0.86939 0.79719 0.11484 0.03557 0.16404 1.17439 0.81431 0.76393 0.38548 0.83603 0.95712 0.80529 0.00153 0.12157 0.23801 1.17439 0.81431 0.76393 0.38548 0.83603 0.95712 0.80529 0.00153 0.12157 0.23801 1.17435 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 4.6240 0.0002 4.6240 -64.5872 -72.7160 -75.3926 0.0000 -0.0208 0.0000 6.3114 -1.8174 -4.4940 0.0000 -0.0208 0.0000 0.0022 7.7874 -0.0349 0.0007 -7.6170 -0.0217 0.0008 -2.0919 -0.0133 0.0251 -3575.4064 -522.4526 -104.1372 -0.0024 0.5794 -0.0027 0.0119 0.7136 0.0044 -680.3131 -668.9456 -98.2620 -0.0112 0.2454 -0.0010 0 -535.3690703 9.168E-9 4.341E-5 4.692364,-1.3512147,-3.3411493,-0.0000227,-0.0154474,0.0000047 C01 [X(C9H14N2O1)] -0.0000049 1.819208 0.0000937 @ -0.000000103 -0.000082876 0.000070545 -0.000045068 -0.000035496 -0.000091866 0.000045132 -0.000035627 0.000171042 -0.000017371 0.000014460 0.000045984 0.000017468 0.000014020 -0.000043557 0.000000283 0.000160591 -0.000174236 0.000081107 -0.000023598 0.000080236 -0.000081280 -0.000023474 -0.000056714 -0.000002382 0.000025441 -0.000003650 0.000002320 0.000025404 0.000007227 -0.000020269 -0.000009499 -0.000000205 0.000020172 -0.000009587 -0.000009433 -0.000017120 -0.000004847 -0.000002258 0.000002667 -0.000001797 -0.000002146 0.000023891 0.000002438 0.000004143 -0.000009452 -0.000008923 0.000004229 -0.000020509 0.000005854 -0.000001846 0.000020473 0.000005886 -0.000002107 -0.000015239 -0.000013557 -0.000000894 0.000015248 -0.000013528 0.000005513 0.000004273 -0.000003174 0.000003067 0.000001631 0.000000762 -0.000006512 -0.000006538 0.000006751 0.000000971 -0.000001730 -0.000002153 -0.000003002 -0.000004175 -0.000000219 0.000006627 0.000006568 0.000006749 -0.000001157 152.10909999999996 AuxInfo=1/0/N:11,12,9,10,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,9.3,12.1/rA:26O1NNCCC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s2;s3;s7;s8;s9;s10;s4;s4;s5;s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000035525 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,9.3,12.1/rA:26O1NNCCC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s2;s3;s7;s8;s9;s10;s4;s4;s5;s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19281.inp" -scrdir="/scratch/" chk=000035525-Freq.chk nprocshared=8 mem=31GB #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 000035525 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 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000174 0.000043 0.007897 0.002332 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.975848e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 678.0629564347 148 344 148 45 45 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 26 26 26 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 0 152.10909999999996 AuxInfo=1/0/N:11,12,9,10,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,9.3,12.1/rA:26O1NNCCC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s2;s3;s7;s8;s9;s10;s4;s4;s5;s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.387237 0.000000 2.387237 2.260539 0.000000 3.617091 1.471378 2.386075 0.000000 3.617092 2.386077 1.471378 1.560876 0.000000 1.259730 1.410009 1.410009 2.402459 2.402459 0.000000 2.927279 1.402841 3.608034 2.541185 3.753334 2.469219 0.000000 2.927281 3.608036 1.402840 3.753332 2.541185 2.469218 4.888210 0.000000 4.290377 2.456689 4.709837 3.020530 4.502571 3.742313 1.363192 6.064272 0.000000 4.290378 4.709838 2.456687 4.502570 3.020530 3.742311 6.064272 1.363191 7.143127 0.000000 5.282293 3.849228 6.105245 4.532164 6.003935 4.996262 2.530040 7.413745 1.511637 8.558581 0.000000 5.282297 6.105248 3.849227 6.003934 4.532164 4.996261 7.413746 2.530040 8.558583 1.511637 9.934625 0.000000 4.298680 2.128596 3.150104 1.106403 2.226231 3.148263 2.866909 4.461121 3.030369 5.124324 4.473937 6.616188 0.000000 4.302660 2.128882 3.154040 1.106321 2.225955 3.151359 2.869640 4.463634 3.032404 5.125703 4.477045 6.617087 1.789584 0.000000 4.298848 3.150189 2.128598 2.226312 1.106402 3.148059 4.461366 2.867092 5.124709 3.030747 6.616592 4.474278 2.988138 2.390736 0.000000 4.302494 3.153956 2.128880 2.225874 1.106321 3.151561 4.463391 2.869457 5.125320 3.032028 6.616683 4.476705 2.390505 2.984343 1.789585 0.000000 2.537666 2.086137 3.947810 3.464079 4.444807 2.593568 1.095734 5.048921 2.155352 6.335761 2.793563 7.561225 3.849506 3.853306 5.167237 5.169689 0.000000 2.537668 3.947812 2.086137 4.444807 3.464080 2.593567 5.048921 1.095735 6.335762 2.155352 7.561223 2.793564 5.167068 5.169858 3.849586 3.853228 4.969298 0.000000 4.925919 2.731271 4.821754 2.712610 4.273259 4.135140 2.137568 6.221947 1.099463 7.148602 2.233349 8.624369 2.528184 2.527600 4.804996 4.805066 3.124805 6.668900 0.000000 4.925920 4.821756 2.731270 4.273259 2.712610 4.135139 6.221947 2.137567 7.148602 1.099463 8.624366 2.233348 4.804544 4.805517 2.528725 2.527063 6.668899 3.124805 6.984853 0.000000 6.001205 4.501329 6.730785 5.044501 6.538087 5.679091 3.264127 8.051508 2.177332 9.160053 1.107980 10.551787 4.746137 5.072859 7.226548 7.002674 3.567255 8.234067 2.611467 9.177482 0.000000 6.001243 4.500864 6.732975 5.046346 6.539971 5.679597 3.263580 8.053078 2.177367 9.161924 1.107995 10.553170 5.072823 4.751410 7.004647 7.228091 3.566196 8.234948 2.611979 9.180016 1.778566 0.000000 4.991209 4.065113 6.234770 5.038694 6.388979 4.975374 2.662288 7.443919 2.172318 8.679570 1.104541 9.971580 5.097315 5.101748 7.045289 7.045636 2.464616 7.429679 3.136849 8.882065 1.787264 1.787251 0.000000 6.001458 6.730936 4.501302 6.538156 5.044437 5.679065 8.051811 3.264130 9.160443 2.177342 10.552253 1.107982 7.226201 7.003200 4.746395 5.072385 8.234370 3.567264 9.177863 2.611474 11.225899 11.085681 10.619965 0.000000 6.000997 6.732830 4.500890 6.539902 5.046410 5.679621 8.052779 3.263578 9.161538 2.177358 10.552704 1.107994 7.004120 7.228438 5.073298 4.751153 8.234648 3.566190 9.179640 2.611972 11.084692 11.228020 10.619712 1.778566 0.000000 4.991213 6.234773 4.065112 6.388978 5.038694 4.975373 7.443922 2.662288 8.679573 2.172318 9.971581 1.104541 7.044949 7.045977 5.097562 5.101502 7.429681 2.464616 8.882068 3.136848 10.619506 10.620173 9.885870 1.787264 1.787250 0.000000 C9H14N2O 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 0 152.10909999999996 AuxInfo=1/0/N:11,12,9,10,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,9.3,12.1/rA:26O1NNCCC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s2;s3;s7;s8;s9;s10;s4;s4;s5;s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9621344 0.3844986 0.3432896 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= 5050 NPrTT= 25494 LenC2= 4618 LenP2D= 15685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.69D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -535.059392825958 -534.916882227448 0.142510598510 -535.267372760487 -0.350490533040 -535.337697738538 -0.070324978051 -535.357062333380 -0.019364594841 -535.368502354522 -0.011440021142 -535.368970959308 -0.000468604786 -535.368985755983 -0.000014796675 -535.369069956543 -0.000084200559 -535.369069902243 0.000000054299 -535.369070201751 -0.000000299508 -535.369070247247 -0.000000045496 -535.369070275328 -0.000000028081 -535.369070276418 -0.000000001090 -535.369070276523 -0.000000000104 -535.369070276530 -0.000000000008 -535.369070277 16 5.327313748526e+02 -2.602241210760e+03 8.560778091959e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532385. IVT= 86634 IEndB= 86634 NGot= 4160749568 MDV= 4099871084 LenX= 4099871084 LenY= 4099848739 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749156 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453454. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.72D-15 1.23D-09 XBig12= 4.52D+02 1.90D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.72D-15 1.23D-09 XBig12= 8.21D+01 2.80D+00. 78 vectors produced by pass 2 Test12= 5.72D-15 1.23D-09 XBig12= 4.41D-01 1.22D-01. 78 vectors produced by pass 3 Test12= 5.72D-15 1.23D-09 XBig12= 1.44D-04 2.12D-03. 46 vectors produced by pass 4 Test12= 5.72D-15 1.23D-09 XBig12= 1.47D-08 2.27D-05. 6 vectors produced by pass 5 Test12= 5.72D-15 1.23D-09 XBig12= 3.50D-12 2.52D-07. 1 vectors produced by pass 6 Test12= 5.72D-15 1.23D-09 XBig12= 5.84D-16 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 365 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.512 0.000 106.756 0.007 -0.004 65.684 345.782 0.000 211.655 -0.017 -0.014 101.887 (Enter /mnt/data/applications/G09/g09/l716.exe) PT618.700S Fri May 5 13:38:09 2017 -18.73557 -14.04365 -14.04364 -10.02383 -9.95972 -9.95965 -9.93097 -9.93096 -9.89720 -9.89719 -9.88952 -9.88952 -0.97086 -0.89809 -0.85525 -0.72951 -0.69940 -0.69741 -0.64596 -0.62209 -0.59582 -0.54401 -0.50657 -0.49030 -0.46504 -0.46098 -0.45709 -0.42744 -0.38779 -0.38050 -0.37261 -0.36252 -0.35975 -0.35828 -0.35798 -0.35099 -0.33966 -0.33695 -0.31369 -0.31175 -0.27831 -0.26451 -0.22100 -0.19154 -0.16957 -0.03384 0.00600 0.03351 0.04978 0.06799 0.07523 0.10018 0.10367 0.11655 0.12370 0.12580 0.12653 0.14098 0.15278 0.15822 0.16951 0.16955 0.17439 0.17607 0.17863 0.19112 0.21460 0.22153 0.22828 0.23753 0.24092 0.25556 0.25742 0.26651 0.26725 0.28297 0.29650 0.30518 0.30588 0.31714 0.31783 0.32865 0.34171 0.34629 0.35159 0.35476 0.37678 0.39138 0.39712 0.41410 0.42470 0.44187 0.46224 0.48588 0.50090 0.50338 0.54384 0.54685 0.55650 0.57555 0.60346 0.63988 0.64577 0.68662 0.70239 0.76353 0.77956 0.79533 0.83257 0.85971 0.88389 0.88495 0.90502 0.90762 0.94319 0.95385 0.97959 0.98828 1.01400 1.02950 1.05744 1.06408 1.06883 1.06964 1.14424 1.14985 1.20402 1.22098 1.22468 1.28955 1.30599 1.32994 1.40989 1.44328 1.53881 1.68696 22.35471 22.40381 22.42184 22.49961 22.59286 22.60905 22.61959 22.70322 22.70396 31.48538 31.51904 41.55610 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 O N N C C C C C C C C C H H H H H H H H H H H H H H -0.271440 -0.199475 -0.199475 -0.411559 -0.411560 0.285508 -0.097652 -0.097649 -0.198536 -0.198536 -0.737893 -0.737893 0.244147 0.244026 0.244154 0.244019 0.265954 0.265953 0.216616 0.216616 0.220893 0.220927 0.225518 0.220891 0.220928 0.225518 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.271440 -0.199475 -0.199475 0.076614 0.076614 0.285508 0.168302 0.168304 0.018081 0.018080 -0.070556 -0.070556 0.00000 -2.24756962e-06 -1.81920715e+00 -1.35818577e-04 2.20512329e+02 -5.98798551e-07 1.06755814e+02 6.74775758e-03 -3.83075139e-03 6.56837166e+01 -1.6481 -0.0008 0.0005 0.0006 7.1583 20.8373 44.3697 77.1106 88.1796 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 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 44.3423 77.1099 88.1796 119.8744 143.9169 150.1334 157.7248 193.5356 205.5689 212.0592 308.5572 336.5852 338.0528 343.1619 346.3212 372.3359 653.2600 657.0745 675.2663 684.5745 788.8497 789.6076 794.1571 871.6780 909.1553 944.9074 959.9067 961.6212 1002.9840 1011.5453 1040.4208 1040.8298 1092.2970 1106.8321 1114.5341 1158.9636 1200.3796 1221.0439 1234.5893 1278.2240 1284.4284 1307.9672 1308.6229 1334.2408 1363.3114 1380.3859 1391.7102 1400.8414 1410.2657 1461.9170 1461.9611 1477.4747 1478.1130 1496.6859 1507.6560 1663.5446 1686.8200 1690.2116 2960.3837 2960.7399 2977.6208 2988.2342 3018.1330 3030.7206 3030.7250 3042.7307 3072.6291 3072.6533 3103.8088 3104.0242 3147.0322 3147.5253 4.1461 1.7490 3.5335 4.0904 1.2356 1.1477 3.7785 3.4197 1.9117 1.8334 3.9233 2.8229 5.5486 3.0881 3.6620 3.3542 5.3524 6.6247 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