Gaussian 09 GINC-KIMIK2064 CBGUSER 000078346 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 120.06569999999999 0 1 AuxInfo=1/0/N:6,7,9,5,8,3,4,1,2/E:(1,2)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,9.1/rA:13OO1N2N2C3C3C3C3C3HHHH/rB:;;;;s3s5;s4s5;s1s2s5;s3s4;s6;s7;s9;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19330.inp" -scrdir="/scratch/" chk=000078346.chk nprocshared=4 mem=3GB #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 000078346 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 14 14 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 3 4 4 5 5 5 6 7 9 8 13 8 6 9 7 9 6 7 8 10 11 12 1.3627 0.9811 1.2376 1.3491 1.3466 1.3491 1.3466 1.38 1.38 1.4504 1.0856 1.0852 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 7 6 6 7 3 3 5 4 4 5 1 1 2 3 3 4 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 13 9 9 7 8 8 5 10 10 5 11 11 2 5 5 4 12 12 111.8047 114.9605 114.954 115.6252 122.1709 122.2039 123.7532 114.4714 121.7755 123.7612 113.5362 122.7026 121.7995 112.6274 125.5731 126.946 116.5279 116.5261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 9 9 6 6 9 9 7 7 7 7 8 8 6 6 8 8 6 6 7 7 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 6 6 9 9 7 7 9 9 6 6 6 6 7 7 7 7 8 8 8 8 2 5 5 10 4 12 5 11 3 12 3 10 3 10 4 11 4 11 1 2 1 2 -0.0284 -179.9725 0.0151 -179.985 -0.0023 179.9954 0.0045 179.9971 -0.0071 179.9953 -0.0172 179.9829 -179.9617 0.0384 0.0067 -179.9853 179.9512 -0.0408 179.9357 -0.0059 -0.0052 -179.9468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 63 100 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 13 13 13 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= 1953 NPrTT= 10354 LenC2= 1882 LenP2D= 7192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.65D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01422 0.02043 0.02184 0.02349 0.02357 0.02357 0.02369 0.02389 0.02396 0.05974 0.13789 0.15386 0.16003 0.16014 0.20429 0.23169 0.23357 0.24153 0.24914 0.28077 0.34419 0.35377 0.35528 0.35800 0.39446 0.47237 0.48083 0.50612 0.52269 0.54510 0.55797 0.59288 0.83799 RFO step: Lambda=-1.21171497D-07. 1 2 0.00031308 0.00000008 0.00000094 0.00000094 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.64510 1.88032 2.36670 2.57916 2.58701 2.58203 2.58516 2.68219 2.68072 2.81063 2.06943 2.06686 2.06743 1.91041 2.02379 2.02621 2.04388 2.08552 2.15379 2.13089 2.04957 2.10273 2.12788 2.04439 2.11092 2.14048 1.95383 2.18888 2.21372 2.03457 2.03489 0.00003 3.14156 0.00000 3.14159 -0.00001 -3.14158 0.00000 3.14159 0.00001 3.14159 0.00001 -3.14158 3.14159 -0.00001 -0.00001 3.14159 -3.14158 0.00001 -3.14155 -0.00002 0.00003 3.14155 0.00007 -0.00009 -0.00005 -0.00002 0.00001 0.00006 -0.00005 0.00004 0.00009 -0.00004 0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 -0.00005 0.00008 -0.00003 0.00001 -0.00007 0.00006 0.00000 -0.00007 0.00007 -0.00001 0.00000 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00019 -0.00010 -0.00005 -0.00001 0.00001 -0.00008 0.00002 0.00006 -0.00026 0.00007 0.00004 -0.00001 -0.00006 0.00011 0.00008 -0.00006 0.00017 -0.00011 -0.00002 -0.00031 0.00033 0.00000 -0.00037 0.00037 0.00012 -0.00015 0.00004 -0.00011 0.00004 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00016 -0.00001 0.00000 -0.00001 0.00001 0.00011 -0.00006 0.00006 0.00014 0.00012 -0.00004 -0.00006 -0.00001 0.00030 -0.00005 -0.00003 -0.00014 0.00019 -0.00004 0.00012 -0.00023 0.00011 0.00004 -0.00016 0.00011 -0.00020 0.00016 0.00004 0.00005 -0.00010 0.00005 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00022 -0.00020 -0.00010 -0.00006 0.00000 0.00012 -0.00014 0.00009 0.00020 -0.00014 0.00003 -0.00003 -0.00001 0.00025 0.00007 0.00005 -0.00020 0.00035 -0.00015 0.00010 -0.00054 0.00044 0.00004 -0.00052 0.00048 -0.00008 0.00001 0.00008 -0.00006 -0.00006 0.00012 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00003 2.64533 1.88012 2.36660 2.57910 2.58700 2.58215 2.58503 2.68228 2.68093 2.81050 2.06946 2.06684 2.06741 1.91066 2.02385 2.02626 2.04368 2.08587 2.15363 2.13099 2.04903 2.10317 2.12792 2.04386 2.11140 2.14039 1.95384 2.18895 2.21367 2.03451 2.03501 0.00001 3.14158 -0.00001 3.14159 0.00001 3.14158 0.00001 -3.14159 -0.00001 -3.14158 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14158 -0.00002 0.00002 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000035 0.001385 0.000313 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.232730e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 3 4 4 5 5 5 6 7 9 8 13 8 6 9 7 9 6 7 8 10 11 12 1.3997 0.995 1.2524 1.3648 1.369 1.3664 1.368 1.4194 1.4186 1.4873 1.0951 1.0937 1.094 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 8 6 7 6 6 7 3 3 5 4 4 5 1 1 2 3 3 4 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 13 9 9 7 8 8 5 10 10 5 11 11 2 5 5 4 12 12 109.4585 115.9544 116.093 117.1058 119.4913 123.4029 122.091 117.4316 120.4774 121.9187 117.1348 120.9465 122.6403 111.9464 125.4133 126.837 116.5722 116.5908 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 13 13 9 9 6 6 9 9 7 7 7 7 8 8 6 6 8 8 6 6 7 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 8 8 6 6 9 9 7 7 9 9 6 6 6 6 7 7 7 7 8 8 8 2 5 5 10 4 12 5 11 3 12 3 10 3 10 4 11 4 11 1 2 1 0.0018 179.998 -0.0002 179.9999 -0.0005 180.0005 -0.0002 -180.0003 0.0007 -180.0003 0.0006 180.0004 -180.0003 -0.0004 -0.0004 -180.0002 180.0005 0.0007 -179.9976 -0.0014 0.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.06569999999999 AuxInfo=1/0/N:6,7,9,5,8,3,4,1,2/E:(1,2)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,9.1/rA:13OO1N2N2C3C3C3C3C3HHHH/rB:;;;;s3s5;s4s5;s1s2s5;s3s4;s6;s7;s9;s1;/rC:;;;;;;;;;;;;; 0.000000 2.272948 0.000000 4.747124 4.258392 0.000000 4.059100 4.794659 2.409678 0.000000 2.341281 2.392470 2.406924 2.407017 0.000000 3.636789 2.909613 1.349137 2.729290 1.379955 0.000000 2.711631 3.629262 2.729127 1.349114 1.379982 2.335763 0.000000 1.362743 1.237636 3.733681 3.734004 1.450396 2.477759 2.478176 0.000000 4.826779 4.958637 1.346622 1.346586 2.685135 2.273082 2.272949 4.135531 0.000000 4.068519 2.681205 2.052325 3.813357 2.158815 1.085580 3.345282 2.740876 3.237652 0.000000 2.420497 3.993543 3.811952 2.041355 2.168017 3.350229 1.085225 2.757216 3.230344 4.293863 0.000000 5.879277 6.023190 2.071088 2.071036 3.768251 3.250287 3.250167 5.218646 1.083115 4.112440 4.102432 0.000000 0.981086 2.383506 5.602689 5.039886 3.206708 4.408659 3.691901 1.952644 5.776445 4.669042 3.355697 6.838161 0.000000 4.0365472 1.2564122 0.9581724 -9.98646 -9.97597 -9.97453 -9.96009 -1.05740 -0.96777 -0.95173 -0.85268 -0.78314 -0.66510 -0.63153 -0.59647 -0.52249 -0.50021 -0.48278 -0.44332 -0.43227 -0.40524 -0.39858 -0.38609 -0.36272 -0.31528 -0.30507 -0.29173 -0.27498 -0.25306 -0.22114 -0.12137 -0.09924 -0.03163 0.02342 0.07380 0.09879 0.12886 0.13700 0.14873 0.16357 0.17215 0.20431 0.21656 0.22937 0.23509 0.25298 0.26895 0.28782 0.30322 0.31041 0.33748 0.34560 0.36495 0.37622 0.40593 0.42484 0.42493 0.43328 0.45114 0.47708 0.52924 0.57157 0.58456 0.60137 0.61594 0.62828 0.63369 0.64834 0.66187 0.73339 0.75266 0.77414 0.78852 0.79551 0.82695 0.88058 0.90821 0.96178 1.00825 1.05939 1.15527 1.20232 1.27077 1.37078 1.41056 1.56476 1.70943 22.26775 22.43506 22.51095 22.56762 22.67204 31.47172 31.47873 41.43805 41.52474 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 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 -18.83458 -18.78589 -14.03288 -14.03210 -10.06350 -9.98646 -9.97597 -9.97453 -9.96009 -1.05740 -0.96777 -0.95173 -0.85268 -0.78314 -0.66510 -0.63153 -0.59647 -0.52249 -0.50021 -0.48278 -0.44332 -0.43227 -0.40524 -0.39858 -0.38609 -0.36272 -0.31528 -0.30507 -0.29173 -0.27498 -0.25306 -0.22114 -0.12137 -0.09924 -0.03163 0.02342 0.07380 0.09879 0.12886 0.13700 0.14873 0.16357 0.17215 0.20431 0.21656 0.22937 0.23509 0.25298 0.26895 0.28782 0.30322 0.31041 0.33748 0.34560 0.36495 0.37622 0.40593 0.42484 0.42493 0.43328 0.45114 0.47708 0.52924 0.57157 0.58456 0.60137 0.61594 0.62828 0.63369 0.64834 0.66187 0.73339 0.75266 0.77414 0.78852 0.79551 0.82695 0.88058 0.90821 0.96178 1.00825 1.05939 1.15527 1.20232 1.27077 1.37078 1.41056 1.56476 1.70943 22.26775 22.43506 22.51095 22.56762 22.67204 31.47172 31.47873 41.43805 41.52474 0.58053 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.09974 0.08258 -0.00023 -0.00242 0.01353 0.01629 0.00521 0.01055 0.00423 0.00364 0.00001 0.00003 -0.03862 0.00000 0.01052 -0.00620 0.04085 0.00000 0.00001 0.00001 -0.00348 -0.00718 -0.00090 0.00000 -0.00001 0.00004 0.05408 0.00000 0.00835 0.00736 -0.01119 0.03216 0.01094 -0.00588 0.02796 0.00000 0.00731 0.00286 0.00675 0.00000 0.00948 -0.00003 0.01138 0.01234 -0.00003 0.00042 -0.00061 -0.00059 -0.00594 0.00192 -0.00684 -0.00706 -0.00021 0.00001 0.00157 0.00399 -0.00545 0.00115 -0.00415 -0.00001 -0.00001 -0.00144 -0.01359 0.01428 -0.00002 -0.00533 0.00659 -0.02912 -0.01739 -0.00918 -0.02049 -0.03340 -0.02279 0.01544 0.00490 0.01928 -0.03014 0.01851 -0.08886 0.10352 -0.00153 -0.00080 -0.00162 -0.00126 0.00065 -0.00249 0.00169 -1.57431 0.71895 0.45926 0.00005 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.13252 0.11004 -0.00033 -0.00326 0.01818 0.02183 0.00694 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-0.04964 -0.02037 0.05659 0.00005 -0.04521 0.00000 0.02341 -0.00681 0.08002 -0.00003 0.00000 0.00007 -0.01032 -0.02978 -0.01479 -0.00005 -0.00008 0.00040 1.38374 0.00139 -0.05877 0.09668 0.22769 -0.93317 -0.14035 -0.25088 -0.06643 -0.00007 -0.45685 -0.26286 0.41057 -0.00059 0.27457 -0.00011 0.30899 -0.61449 0.00240 -0.19030 -0.33469 0.09851 0.02522 -0.00818 0.54651 0.25604 -0.07621 0.00012 0.03391 -0.01085 0.05853 -0.10713 -0.11507 -0.00038 0.00032 -0.03058 0.34392 -0.86000 -0.00045 0.42935 -0.81204 1.40560 -0.00271 0.46203 0.13928 1.27795 -0.63633 0.15314 0.23372 0.19803 -0.02714 0.19063 -0.10994 0.34024 -0.01706 -0.02449 0.09288 -0.01672 -0.03990 -0.00555 0.00228 -0.01044 -0.00443 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13227 0.85946 0.94937 0.87368 1.06638 1.14745 1.26604 0.26650 0.34942 0.50900 1.13251 0.85916 0.97604 0.85184 1.23219 1.14102 1.01140 0.36017 0.29801 0.36641 1.15981 0.83024 0.90064 0.72704 0.99860 1.10976 0.81470 -0.00643 0.16126 0.28160 1.15981 0.83023 0.90033 0.72734 0.99197 1.11746 0.81366 -0.02015 0.17470 0.28184 1.17421 0.81399 0.76314 0.33844 0.91396 0.95274 0.81569 -0.06538 -0.19792 0.24081 1.17439 0.81398 0.77283 0.51140 0.89457 0.99449 0.71040 0.11072 0.18673 0.17494 1.17440 0.81397 0.77339 0.51435 0.89630 0.99352 0.70936 0.09423 0.19176 0.17962 1.17453 0.81389 0.80891 0.18305 0.93097 0.81230 0.74551 0.14678 0.08107 0.16457 1.17445 0.81420 0.79264 0.45851 0.98933 0.86062 0.72433 0.15728 0.19391 0.19012 0.51513 0.19061 0.51545 0.18521 0.51997 0.21576 0.47387 0.12924 -1.6458 -1.4837 0.0003 2.2159 -48.4950 -56.8838 -50.7132 6.6821 0.0028 0.0018 3.5357 -4.8531 1.3174 6.6821 0.0028 0.0018 -20.1211 1.8439 0.0039 -13.0388 -25.7457 -0.0156 -1.6856 1.0088 0.0055 -0.0091 -827.4017 -358.8035 -48.0060 82.5650 0.0415 2.3853 -0.0007 0.0009 -0.0005 -274.9692 -175.3655 -69.8857 0.0345 0.0137 -2.5251 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:6,7,9,5,8,3,4,1,2/E:(1,2)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,9.1/rA:13OO1N2N2C3C3C3C3C3HHHH/rB:;;;;s3s5;s4s5;s1s2s5;s3s4;s6;s7;s9;s1;/rC:;;;;;;;;;;;;; 0.000000 2.327829 0.000000 4.829455 4.284160 0.000000 4.159993 4.869889 2.447691 0.000000 2.393220 2.437097 2.436319 2.434928 0.000000 3.709393 2.919700 1.364831 2.789626 1.419356 0.000000 2.793744 3.718328 2.792829 1.366352 1.418578 2.421105 0.000000 1.399728 1.252403 3.779152 3.811448 1.487324 2.511015 2.558823 0.000000 4.928009 5.015760 1.368984 1.368010 2.718178 2.317830 2.320046 4.204915 0.000000 4.097999 2.634270 2.106920 3.884539 2.188726 1.095097 3.426264 2.729623 3.308479 0.000000 2.476520 4.066337 3.886238 2.103890 2.191885 3.428057 1.093737 2.816238 3.306666 4.356565 0.000000 5.993695 6.088063 2.100230 2.099574 3.812213 3.300812 3.302868 5.298888 1.094036 4.194735 4.191696 0.000000 0.995022 2.409508 5.673318 5.152488 3.256155 4.462860 3.786162 1.969068 5.878182 4.666859 3.436136 6.954329 0.000000 3.8506733 1.2180439 0.9253405 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1953 NPrTT= 10354 LenC2= 1875 LenP2D= 7157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.84D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -452.168382873617 -452.205968922973 -0.037586049357 -452.230940275916 -0.024971352943 -452.020956149727 0.209984126189 -452.291429760480 -0.270473610753 -452.307870570782 -0.016440810302 -452.308716844514 -0.000846273732 -452.308759284592 -0.000042440077 -452.308769825359 -0.000010540767 -452.308771086120 -0.000001260761 -452.308715737542 0.000055348577 -452.308715728286 0.000000009256 -452.308715826639 -0.000000098353 -452.308715856302 -0.000000029663 -452.308715868661 -0.000000012359 -452.308715869049 -0.000000000388 -452.308715869077 -0.000000000027 -452.308715869080 -0.000000000003 -452.308715869 18 4.510200886896e+02 -1.879993942146e+03 5.656251804144e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 402653184 MDV= 390836095 LenX= 390836095 LenY= 390826050 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.47526972e-01 -5.83715211e-01 1.03815684e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 7 7 6 6 6 6 6 1 1 1 1 0.002320799 -0.028041222 0.000030762 -0.012727891 0.024364860 0.000031911 0.005403643 0.010721639 -0.000007442 0.007213297 -0.009769365 0.000004843 -0.004451391 -0.004924514 -0.000008175 0.001122161 0.038358789 0.000018096 0.004066221 -0.039591207 0.000008170 -0.006692071 0.005865080 -0.000072811 0.021185044 -0.000884821 -0.000002796 -0.007259344 0.004528537 0.000001460 -0.008203272 -0.002816667 0.000004441 0.008336339 -0.000075714 -0.000002683 -0.010313535 0.002264604 -0.000005775 0.039591207 0.012192786 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -452.316781377839 -452.316816449791 -0.000035071953 -452.316811180754 0.000005269037 -452.316817143487 -0.000005962733 -452.316817269571 -0.000000126084 -452.316817300954 -0.000000031383 -452.316817302333 -0.000000001378 -452.316817302401 -0.000000000068 -452.316817302406 -0.000000000005 -452.316817302408 -0.000000000002 -452.316817302 10 4.503837013645e+02 -1.864645313261e+03 5.583918722206e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 402653184 MDV= 390836095 LenX= 390836095 LenY= 390826050 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= 4851 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 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 -18.836054 -18.792288 -14.036906 -14.036852 -10.067697 -9.992879 -9.982375 -9.982097 -9.967836 -1.042300 -0.962688 -0.936584 -0.844821 -0.768743 -0.655725 -0.626256 -0.585589 -0.511227 -0.497247 -0.474459 -0.434321 -0.432033 -0.399629 -0.397082 -0.390816 -0.365577 -0.312634 -0.302224 -0.287665 -0.277090 -0.255264 -0.221650 -0.126633 -0.103601 -0.040871 0.018010 0.058234 0.092085 0.116555 0.123174 0.129067 0.162120 0.163377 0.191466 0.212242 0.218821 0.227076 0.252418 0.270588 0.274780 0.303354 0.303916 0.336029 0.344775 0.345680 0.361287 0.388946 0.399007 0.421360 0.425944 0.433157 0.468675 0.527810 0.549304 0.573463 0.579659 0.603774 0.628036 0.631087 0.639235 0.656811 0.731937 0.744019 0.767274 0.777545 0.786576 0.822329 0.872967 0.905856 0.952024 1.007626 1.056518 1.145126 1.189489 1.249849 1.365663 1.405732 1.558824 1.699895 22.264456 22.422389 22.495143 22.553009 22.634304 31.466485 31.470410 41.433183 41.515688 29.116067 29.117025 22.046067 22.046042 15.956985 15.955866 15.954502 15.954642 15.953323 2.510138 2.845984 1.818623 2.115651 1.751441 1.791122 1.692802 1.925042 1.404852 1.468539 1.752076 2.398468 1.379710 1.365827 1.383804 1.475144 2.323180 1.512813 2.224825 1.549017 2.172338 2.326483 1.903453 1.830545 1.741087 2.178725 1.604998 2.100491 1.520307 1.757131 1.883614 2.343205 1.479182 1.232995 1.961989 2.253461 1.273697 0.806777 1.394413 1.254332 1.530843 1.711492 1.339732 1.849396 2.762190 1.334876 2.467428 2.346099 2.329141 1.471619 2.274127 2.692770 2.508837 2.128108 3.276995 2.847667 2.182689 2.251314 2.023127 2.436741 2.266876 2.198381 2.566610 2.669912 2.623417 2.644021 2.451333 2.970510 2.479245 2.859664 2.832261 2.894685 2.840428 2.751254 2.785883 2.845047 3.823464 3.767683 4.801011 5.157857 57.411869 57.399313 57.398050 57.402797 57.386260 80.072409 80.069443 105.853859 105.841450 4.503837013645D+02 PT251.900S 2017-06-13T11:29:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C H H H H -0.419566 -0.228758 0.022789 0.022796 0.250303 -0.344459 -0.340912 0.138416 -0.355371 0.294258 0.299343 0.264269 0.396892 0.00000 -9.99288 -9.98238 -9.98210 -9.96784 -1.04230 -0.96269 -0.93658 -0.84482 -0.76874 -0.65573 -0.62626 -0.58559 -0.51123 -0.49725 -0.47446 -0.43432 -0.43203 -0.39963 -0.39708 -0.39082 -0.36558 -0.31263 -0.30222 -0.28766 -0.27709 -0.25526 -0.22165 -0.12663 -0.10360 -0.04087 0.01801 0.05823 0.09208 0.11656 0.12317 0.12907 0.16212 0.16338 0.19147 0.21224 0.21882 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13236 0.85938 0.95322 0.89185 1.05078 1.12977 1.26621 0.26930 0.36127 0.51533 1.13256 0.85912 0.97877 0.85821 1.23325 1.12233 1.01298 0.36770 0.29365 0.37128 1.15986 0.83023 0.90032 0.74536 0.99104 1.10044 0.80929 0.00189 0.17452 0.28660 1.15986 0.83023 0.90018 0.74401 0.98765 1.10377 0.80940 -0.00222 0.17896 0.28741 1.17432 0.81406 0.75990 0.40050 0.89110 0.93422 0.79912 -0.06540 -0.18323 0.25083 1.17447 0.81403 0.77355 0.53107 0.88356 0.97759 0.70296 0.09685 0.17039 0.18314 1.17447 0.81403 0.77355 0.53334 0.88337 0.97696 0.70370 0.08633 0.17416 0.18562 1.17463 0.81390 0.80769 0.23521 0.91370 0.80119 0.73013 0.14147 0.07361 0.17035 1.17452 0.81422 0.79250 0.47187 0.97779 0.84451 0.71952 0.15054 0.18438 0.19613 0.50935 0.20203 0.51037 0.19837 0.51371 0.22542 0.46972 0.13651 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C H H H H -0.429468 -0.229862 0.000441 0.000743 0.224584 -0.307599 -0.305518 0.138114 -0.325958 0.288627 0.291262 0.260863 0.393772 0.00000 -6.39990277e-01 -5.43258658e-01 -2.50590469e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6267 -1.3808 -0.0001 2.1337 -48.2530 -57.0485 -51.2447 6.2776 0.0002 0.0002 3.9290 -4.8665 0.9374 6.2776 0.0002 0.0002 -21.3054 1.9342 0.0180 -13.1385 -24.0277 0.0057 -1.9832 1.1665 0.0063 -0.0012 -842.2741 -373.3807 -49.0878 83.4744 -0.0053 1.1719 -0.0022 -0.0109 -0.0027 -288.2726 -181.8542 -72.7989 0.0022 -0.0039 -2.4945 0 -452.3168173 5.654E-9 4.882E-5 2.9211414,-3.6180894,0.6969479,4.6672336,0.0001732,0.000127 C01 [X(C5H4N2O2)] -0.6399903 -0.5432587 -0.0000251 @ -0.000130844 -0.000035467 -0.000002152 0.000021887 -0.000043265 -0.000002923 -0.000029052 0.000028690 -0.000000196 0.000070750 0.000028235 -0.000000455 -0.000112333 0.000108102 -0.000001342 0.000014829 -0.000042699 -0.000000777 -0.000085432 -0.000042090 -0.000000740 0.000058735 0.000068042 0.000007371 -0.000003578 -0.000068104 0.000001665 0.000052200 0.000039592 0.000000093 0.000059682 -0.000026891 0.000000213 -0.000001951 0.000010111 -0.000000610 0.000085108 -0.000024256 -0.000000145 120.06569999999999 AuxInfo=1/0/N:6,7,9,5,8,3,4,1,2/E:(1,2)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,9.1/rA:13OO1N2N2C3C3C3C3C3HHHH/rB:;;;;s3s5;s4s5;s1s2s5;s3s4;s6;s7;s9;s1;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000078346 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H4N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.06569999999999 0 1 AuxInfo=1/0/N:6,7,9,5,8,3,4,1,2/E:(1,2)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,9.1/rA:13OO1N2N2C3C3C3C3C3HHHH/rB:;;;;s3s5;s4s5;s1s2s5;s3s4;s6;s7;s9;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19714.inp" -scrdir="/scratch/" chk=000078346-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078346 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 14 14 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 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 (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| 0.000135 0.000049 0.002156 0.000708 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.900535e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 403.5529211659 98 232 98 32 32 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:6,7,9,5,8,3,4,1,2/E:(1,2)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,9.1/rA:13OO1N2N2C3C3C3C3C3HHHH/rB:;;;;s3s5;s4s5;s1s2s5;s3s4;s6;s7;s9;s1;/rC:;;;;;;;;;;;;; 0.000000 2.327829 0.000000 4.829456 4.284160 0.000000 4.159993 4.869888 2.447691 0.000000 2.393221 2.437097 2.436319 2.434927 0.000000 3.709393 2.919700 1.364831 2.789626 1.419356 0.000000 2.793744 3.718328 2.792829 1.366351 1.418578 2.421105 0.000000 1.399728 1.252403 3.779152 3.811448 1.487324 2.511016 2.558823 0.000000 4.928010 5.015760 1.368985 1.368009 2.718178 2.317831 2.320046 4.204916 0.000000 4.097999 2.634269 2.106920 3.884538 2.188725 1.095097 3.426263 2.729622 3.308480 0.000000 2.476520 4.066336 3.886239 2.103890 2.191884 3.428057 1.093738 2.816238 3.306666 4.356565 0.000000 5.993696 6.088064 2.100230 2.099574 3.812213 3.300812 3.302868 5.298889 1.094036 4.194736 4.191696 0.000000 0.995022 2.409508 5.673318 5.152488 3.256155 4.462860 3.786163 1.969068 5.878182 4.666858 3.436136 6.954329 0.000000 C5H4N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:6,7,9,5,8,3,4,1,2/E:(1,2)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,9.1/rA:13OO1N2N2C3C3C3C3C3HHHH/rB:;;;;s3s5;s4s5;s1s2s5;s3s4;s6;s7;s9;s1;/rC:;;;;;;;;;;;;; 3.8506736 1.2180438 0.9253404 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= 1953 NPrTT= 10354 LenC2= 1875 LenP2D= 7157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.84D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -452.178015727163 -452.212853667988 -0.034837940825 -452.232823232835 -0.019969564847 -452.005363962693 0.227459270141 -452.299382047792 -0.294018085099 -452.315735644187 -0.016353596395 -452.316784393360 -0.001048749173 -452.316838202231 -0.000053808871 -452.316850836988 -0.000012634757 -452.316852378576 -0.000001541587 -452.316819243322 0.000033135254 -452.316819162860 0.000000080462 -452.316819323390 -0.000000160530 -452.316819342560 -0.000000019169 -452.316819357046 -0.000000014486 -452.316819357426 -0.000000000381 -452.316819357459 -0.000000000032 -452.316819357467 -0.000000000008 -452.316819357 18 4.503836873274e+02 -1.864645287878e+03 5.583918600275e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12736806. IVT= 48724 IEndB= 48724 NGot= 402653184 MDV= 390835935 LenX= 390835935 LenY= 390825890 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= 4851 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 402652952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12725279. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.03D-15 2.38D-09 XBig12= 2.06D+02 1.08D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.03D-15 2.38D-09 XBig12= 8.32D+01 1.74D+00. 39 vectors produced by pass 2 Test12= 5.03D-15 2.38D-09 XBig12= 6.89D-01 1.24D-01. 39 vectors produced by pass 3 Test12= 5.03D-15 2.38D-09 XBig12= 7.14D-04 4.87D-03. 35 vectors produced by pass 4 Test12= 5.03D-15 2.38D-09 XBig12= 2.32D-07 7.01D-05. 9 vectors produced by pass 5 Test12= 5.03D-15 2.38D-09 XBig12= 2.77D-11 9.17D-07. 2 vectors produced by pass 6 Test12= 5.03D-15 2.38D-09 XBig12= 6.45D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 202 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.266 -1.168 74.880 0.002 0.001 29.756 192.458 -11.810 181.378 0.003 0.002 43.612 (Enter /mnt/data/applications/G09/g09/l716.exe) PT213.700S 2017-06-13T11:30:05.000+02:00 -18.83605 -18.79229 -14.03691 -14.03685 -10.06770 -9.99288 -9.98237 -9.98210 -9.96784 -1.04230 -0.96269 -0.93659 -0.84482 -0.76874 -0.65572 -0.62626 -0.58559 -0.51123 -0.49725 -0.47446 -0.43432 -0.43203 -0.39963 -0.39708 -0.39082 -0.36558 -0.31263 -0.30222 -0.28767 -0.27709 -0.25526 -0.22165 -0.12663 -0.10360 -0.04087 0.01801 0.05823 0.09209 0.11656 0.12317 0.12907 0.16212 0.16338 0.19147 0.21224 0.21882 0.22708 0.25242 0.27059 0.27478 0.30335 0.30392 0.33603 0.34477 0.34568 0.36129 0.38895 0.39901 0.42136 0.42594 0.43316 0.46868 0.52781 0.54931 0.57347 0.57966 0.60377 0.62803 0.63109 0.63924 0.65681 0.73194 0.74402 0.76727 0.77754 0.78657 0.82233 0.87296 0.90586 0.95202 1.00762 1.05652 1.14513 1.18949 1.24985 1.36566 1.40573 1.55883 1.69990 22.26446 22.42239 22.49514 22.55301 22.63430 31.46648 31.47041 41.43318 41.51569 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C H H H H -0.429466 -0.229860 0.000430 0.000742 0.224575 -0.307579 -0.305524 0.138110 -0.325950 0.288625 0.291259 0.260863 0.393775 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N N C C C C C -0.035691 -0.229860 0.000430 0.000742 0.224575 -0.018954 -0.014265 0.138110 -0.065087 0.00000 -6.52620579e-01 -5.27998274e-01 -2.47500936e-05 1.00265698e+02 -1.16755858e+00 7.48795080e+01 1.63083867e-03 5.56152703e-04 2.97555645e+01 -6.3169 -5.9096 -0.0009 -0.0008 -0.0007 6.3225 62.4474 149.3600 193.0207 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 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 62.4471 149.3596 193.0186 351.3006 368.7822 377.6980 472.8564 603.1171 608.3334 614.3347 713.4977 735.6677 761.3836 915.9091 964.5377 982.7015 985.0842 1036.3776 1081.8412 1145.4383 1170.3838 1225.4571 1322.2950 1336.6145 1391.3147 1408.1528 1508.9343 1551.1334 1647.9491 3154.8143 3168.0405 3173.6020 3528.0947 8.7266 3.8771 6.5661 3.4760 8.0719 3.9033 8.2157 1.2039 4.7788 8.2336 7.1145 2.0076 8.8153 1.8505 1.3999 6.8976 1.5693 3.5597 4.1793 2.3825 1.6905 12.1932 2.2255 1.2304 2.9519 1.6179 6.6810 4.7948 9.3010 1.0933 1.0917 1.0961 1.0644 0.0201 0.0510 0.1441 0.2528 0.6468 0.3281 1.0823 0.2580 1.0420 1.8308 2.1339 0.6402 3.0109 0.9146 0.7673 3.9246 0.8972 2.2527 2.8819 1.8417 1.3644 10.7886 2.2927 1.2951 3.3667 1.8902 8.9626 6.7970 14.8821 6.4110 6.4555 6.5046 7.8059 0.9011 0.0523 1.3320 0.3330 11.0073 0.0990 9.4708 158.0237 36.2133 6.9656 16.4474 46.4582 6.8590 13.8124 0.0000 104.2803 2.2598 114.6703 81.5039 10.6647 38.8547 4.8442 112.0132 1.6969 36.1031 22.0452 25.8063 61.4603 270.1682 1.7295 7.8553 5.2683 51.5734 8 8 7 7 6 6 6 6 6 1 1 1 1 0.00 0.00 0.43 0.00 0.00 -0.41 0.00 0.00 0.23 0.00 0.00 -0.23 0.00 0.00 -0.01 0.00 0.00 0.21 0.00 0.00 -0.22 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.38 0.00 0.00 -0.40 0.00 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