Gaussian 09 GINC-KIMIK2023 CBGUSER 000209543 EM64L-G09RevD.01 12-Nov-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 142.0944 0 1 AuxInfo=1/0/N:10,9,6,8,7,5,11,4,3,2,1/CRV:7.3,11.1/rA:26O1NNNCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s2;s9;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21209.inp" -scrdir="/scratch/" chk=000209543.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 000209543 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 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 0 2 2 2 0 0 0 0 0 0 0 1 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 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 7 8 9 5 11 21 11 25 26 6 7 12 8 13 14 15 16 17 18 10 19 20 22 23 24 1.2213 1.4966 1.5026 1.5005 1.4884 1.4124 1.0181 1.4196 1.0077 1.0151 1.5464 1.5558 1.1213 1.5428 1.1027 1.1033 1.1124 1.105 1.1042 1.1121 1.5286 1.1102 1.1139 1.0995 1.0958 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 A46 A47 A48 7 7 8 5 5 11 11 11 25 3 3 3 6 6 7 5 5 5 8 8 13 2 2 2 5 5 15 2 2 2 6 6 17 2 2 2 10 10 19 9 9 9 22 22 23 1 1 3 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 8 9 9 11 21 21 25 26 26 6 7 12 7 12 12 8 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 10 19 20 19 20 20 22 23 24 23 24 24 3 4 4 104.9773 113.0342 111.7733 118.1899 115.2553 119.4868 120.2436 115.0618 113.2474 109.6928 112.2846 108.013 105.2424 111.2092 110.4242 105.9296 110.5647 112.0217 111.3535 111.5546 105.5243 108.5708 106.7473 112.564 109.8063 112.8615 106.0767 108.6753 112.2636 106.2918 112.1388 110.6371 106.6717 110.1701 113.2205 107.2421 110.2164 109.0713 106.7491 110.8157 112.211 111.1092 106.887 107.7315 107.8723 123.2897 121.0259 115.6843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 11 11 11 21 21 21 5 5 21 21 25 25 26 26 3 3 3 7 7 7 12 12 12 3 3 3 6 6 6 12 12 12 5 5 5 13 13 13 14 14 14 2 2 2 19 19 19 20 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 5 15 16 5 15 16 6 17 18 6 17 18 10 19 20 10 19 20 6 7 12 6 7 12 1 4 1 4 1 3 1 3 8 13 14 8 13 14 8 13 14 2 15 16 2 15 16 2 15 16 2 17 18 2 17 18 2 17 18 22 23 24 22 23 24 22 23 24 25.4255 -92.8938 151.1172 -96.6469 145.0337 29.0447 -25.0117 -149.6375 94.0916 97.8773 -26.7485 -143.0194 -69.4163 54.5145 171.9978 172.4047 -63.6646 53.8187 -147.2912 96.0643 -25.9298 62.2124 -54.432 -176.4262 12.1546 -167.9744 161.3785 -18.7505 153.7856 -26.0885 12.7976 -167.0765 -120.3159 118.9194 1.5254 0.68 -120.0847 122.5213 120.2649 -0.4998 -117.8938 103.0556 -140.5793 -22.4622 -16.2276 100.1375 -141.7454 -136.3327 -19.9675 98.1496 15.0194 139.7188 -101.3222 135.2714 -100.0292 18.9298 -107.1208 17.5786 136.5376 -49.5846 69.8158 -169.3223 -175.2379 -55.8375 65.0244 67.8741 -172.7255 -51.8636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 156 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= 4656 NPrTT= 23281 LenC2= 4438 LenP2D= 15423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.87D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00118 0.00312 0.00401 0.00509 0.00623 0.01103 0.01377 0.01499 0.02189 0.02335 0.03778 0.04418 0.04610 0.04850 0.05064 0.05257 0.05380 0.05470 0.05540 0.05680 0.05799 0.05929 0.06547 0.06837 0.06965 0.08378 0.08595 0.09199 0.09417 0.10315 0.12808 0.13480 0.14751 0.15759 0.15870 0.15990 0.16042 0.16113 0.16255 0.19507 0.19763 0.22621 0.23222 0.24525 0.25628 0.26186 0.27163 0.27742 0.29538 0.30952 0.31614 0.32024 0.32169 0.32304 0.32422 0.32834 0.33179 0.33343 0.33500 0.33753 0.33965 0.34071 0.34263 0.34446 0.35028 0.42457 0.44182 0.44705 0.45297 0.46812 0.85153 RFO step: Lambda=-6.22021698D-08. 1 2 3 0.00172078 0.00000114 0.00000000 0.00000269 0.00000258 0.00000258 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 A46 A47 A48 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 D67 D68 2.40017 2.82056 2.82347 2.81553 2.77879 2.63666 1.92993 2.64269 1.92260 1.92049 2.95939 2.98618 2.08406 2.94957 2.08449 2.09065 2.09091 2.08216 2.08470 2.09289 2.90886 2.12186 2.09113 2.08533 2.08843 2.08994 1.79073 1.99849 1.98396 2.12531 2.05892 2.09889 2.16688 2.03448 2.08151 1.96783 1.99179 1.82996 1.80955 1.94796 1.91989 1.81778 1.95316 1.91698 1.97019 1.93207 1.87411 1.87966 1.89396 1.95292 1.90116 1.95220 1.88274 1.85330 1.93520 1.88893 1.98327 1.91699 1.88436 1.95573 1.97689 1.86646 1.90549 1.90036 1.85446 1.91690 1.95182 1.93040 1.88264 1.89992 1.88065 2.15079 2.12421 2.00818 0.61198 -1.44352 2.76432 -1.54603 2.68165 0.60631 -0.70251 -2.86465 1.35484 1.46516 -0.69697 -2.76067 -1.30119 0.86398 2.90091 2.93137 -1.18664 0.85029 -2.25225 1.97230 -0.12955 0.90139 -1.15725 3.02409 -0.00327 3.13869 3.12601 -0.01522 3.11194 -0.03001 -0.00196 3.13927 -2.30079 1.84870 -0.23109 -0.13786 -2.27155 1.93185 1.92797 -0.20572 -2.28551 1.85920 -2.37315 -0.29358 -0.28802 1.76281 -2.44081 -2.37316 -0.32233 1.75724 0.52241 2.65427 -1.51622 2.64484 -1.50648 0.60621 -1.53694 0.59492 2.70762 -0.98016 1.10941 -3.07761 3.09852 -1.09510 1.00107 1.08087 -3.11274 -1.01658 0.00006 -0.00002 -0.00005 -0.00005 -0.00002 0.00004 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00003 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00004 -0.00007 -0.00007 -0.00004 0.00007 0.00001 -0.00002 0.00001 0.00000 0.00008 -0.00001 -0.00001 0.00006 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00005 0.00010 0.00012 0.00015 -0.00003 -0.00018 -0.00012 0.00005 0.00004 0.00012 0.00000 -0.00024 -0.00003 0.00004 0.00012 0.00006 -0.00016 0.00005 -0.00010 0.00015 0.00000 -0.00003 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00006 -0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00005 0.00005 -0.00003 -0.00003 -0.00005 -0.00005 0.00000 0.00002 0.00002 0.00002 0.00000 0.00015 -0.00006 -0.00010 0.00025 0.00027 0.00025 0.00000 0.00003 0.00001 0.00020 0.00023 0.00025 0.00043 0.00045 0.00047 0.00019 0.00019 0.00019 -0.00004 -0.00004 -0.00004 0.00139 0.00135 0.00135 0.00172 0.00167 0.00168 0.00002 0.00006 -0.00032 -0.00027 -0.00013 -0.00018 0.00018 0.00013 0.00062 0.00079 0.00086 0.00066 0.00084 0.00090 0.00082 0.00099 0.00105 -0.00044 -0.00044 -0.00045 -0.00056 -0.00056 -0.00057 -0.00066 -0.00066 -0.00067 -0.00057 -0.00058 -0.00063 -0.00078 -0.00080 -0.00084 -0.00074 -0.00076 -0.00080 0.00011 0.00009 0.00010 0.00006 0.00005 0.00006 0.00016 0.00014 0.00015 0.00001 -0.00003 -0.00004 -0.00006 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00006 -0.00012 0.00003 0.00009 0.00002 -0.00003 0.00003 -0.00003 0.00001 -0.00001 0.00004 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00015 0.00006 -0.00010 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00005 -0.00005 -0.00005 -0.00003 0.00008 0.00011 0.00001 -0.00005 0.00006 -0.00010 0.00015 -0.00006 -0.00009 -0.00013 0.00013 0.00006 0.00001 0.00001 0.00006 0.00004 0.00004 -0.00009 -0.00005 0.00000 0.00012 0.00003 -0.00015 0.00003 -0.00002 -0.00003 -0.00002 0.00004 -0.00001 0.00004 -0.00002 -0.00003 -0.00009 0.00005 0.00005 0.00084 0.00089 0.00088 0.00103 0.00108 0.00107 -0.00010 -0.00005 -0.00010 -0.00018 -0.00014 -0.00018 0.00004 0.00020 0.00009 0.00026 0.00042 0.00031 -0.00029 -0.00017 -0.00025 -0.00089 -0.00077 -0.00085 0.00009 0.00004 0.00071 0.00065 0.00106 0.00112 0.00017 0.00023 0.00124 0.00138 0.00145 0.00112 0.00127 0.00133 0.00127 0.00142 0.00149 -0.00136 -0.00153 -0.00147 -0.00124 -0.00141 -0.00135 -0.00137 -0.00154 -0.00148 -0.00066 -0.00062 -0.00072 -0.00078 -0.00074 -0.00084 -0.00081 -0.00077 -0.00087 0.00051 0.00058 0.00056 0.00036 0.00042 0.00040 0.00039 0.00045 0.00043 0.00007 -0.00007 -0.00011 -0.00012 -0.00003 0.00005 0.00001 0.00000 0.00002 -0.00002 0.00014 -0.00013 0.00001 0.00015 0.00002 -0.00006 0.00005 -0.00002 0.00002 -0.00002 0.00007 0.00005 -0.00001 -0.00001 -0.00002 -0.00001 -0.00009 0.00016 0.00002 0.00020 -0.00001 -0.00019 -0.00010 0.00005 0.00006 0.00006 -0.00005 -0.00028 -0.00006 0.00013 0.00024 0.00007 -0.00021 0.00011 -0.00020 0.00031 -0.00006 -0.00012 -0.00010 0.00015 0.00005 0.00002 0.00001 0.00012 0.00001 0.00006 -0.00013 -0.00005 -0.00001 0.00013 0.00008 -0.00010 0.00000 -0.00005 -0.00008 -0.00007 0.00004 0.00001 0.00006 0.00000 -0.00003 0.00006 -0.00001 -0.00005 0.00109 0.00116 0.00112 0.00104 0.00111 0.00107 0.00011 0.00018 0.00015 0.00025 0.00032 0.00029 0.00023 0.00040 0.00028 0.00022 0.00039 0.00027 0.00110 0.00117 0.00110 0.00082 0.00090 0.00083 0.00011 0.00010 0.00039 0.00038 0.00093 0.00094 0.00035 0.00036 0.00186 0.00218 0.00231 0.00178 0.00210 0.00223 0.00209 0.00241 0.00254 -0.00180 -0.00197 -0.00192 -0.00180 -0.00197 -0.00192 -0.00203 -0.00220 -0.00214 -0.00123 -0.00121 -0.00135 -0.00156 -0.00153 -0.00167 -0.00155 -0.00153 -0.00167 0.00062 0.00067 0.00066 0.00042 0.00047 0.00046 0.00054 0.00059 0.00058 2.40025 2.82049 2.82336 2.81540 2.77876 2.63671 1.92994 2.64269 1.92262 1.92047 2.95953 2.98605 2.08407 2.94972 2.08451 2.09059 2.09096 2.08214 2.08472 2.09287 2.90893 2.12191 2.09112 2.08532 2.08841 2.08992 1.79063 1.99865 1.98398 2.12552 2.05892 2.09869 2.16678 2.03453 2.08157 1.96789 1.99174 1.82968 1.80949 1.94808 1.92013 1.81784 1.95295 1.91710 1.96999 1.93238 1.87405 1.87954 1.89385 1.95307 1.90120 1.95222 1.88275 1.85342 1.93522 1.88899 1.98314 1.91694 1.88435 1.95586 1.97697 1.86635 1.90548 1.90032 1.85438 1.91682 1.95186 1.93041 1.88270 1.89993 1.88062 2.15086 2.12420 2.00813 0.61307 -1.44236 2.76544 -1.54500 2.68276 0.60738 -0.70240 -2.86447 1.35499 1.46541 -0.69666 -2.76038 -1.30096 0.86437 2.90119 2.93160 -1.18625 0.85056 -2.25115 1.97347 -0.12845 0.90221 -1.15635 3.02492 -0.00316 3.13879 3.12640 -0.01484 3.11287 -0.02907 -0.00161 3.13963 -2.29893 1.85088 -0.22878 -0.13607 -2.26945 1.93408 1.93007 -0.20331 -2.28296 1.85740 -2.37512 -0.29550 -0.28983 1.76084 -2.44272 -2.37519 -0.32452 1.75510 0.52118 2.65306 -1.51757 2.64328 -1.50802 0.60454 -1.53849 0.59339 2.70595 -0.97953 1.11009 -3.07695 3.09894 -1.09463 1.00152 1.08142 -3.11215 -1.01600 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000014 0.006355 0.001721 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.505089e-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 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 7 8 9 5 11 21 11 25 26 6 7 12 8 13 14 15 16 17 18 10 19 20 22 23 24 1.2701 1.4926 1.4941 1.4899 1.4705 1.3953 1.0213 1.3985 1.0174 1.0163 1.566 1.5802 1.1028 1.5608 1.1031 1.1063 1.1065 1.1018 1.1032 1.1075 1.5393 1.1228 1.1066 1.1035 1.1052 1.1059 -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 A46 A47 A48 7 7 8 5 5 11 11 11 25 3 3 3 6 6 7 5 5 5 8 8 13 2 2 2 5 5 15 2 2 2 6 6 17 2 2 2 10 10 19 9 9 9 22 22 23 1 1 3 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 8 9 9 11 21 21 25 26 26 6 7 12 7 12 12 8 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 10 19 20 19 20 20 22 23 24 23 24 24 3 4 4 102.6011 114.5053 113.6724 121.7716 117.9675 120.2573 124.1528 116.5669 119.2617 112.7482 114.1214 104.8489 103.6796 111.6098 110.0017 104.1509 111.9076 109.835 112.8838 110.6997 107.3785 107.6967 108.5157 111.8943 108.9282 111.8529 107.8731 106.1862 110.879 108.2276 113.6327 109.8356 107.9659 112.0548 113.2672 106.9401 109.1763 108.8829 106.2527 109.8301 111.831 110.6039 107.8675 108.8576 107.7534 123.2315 121.7083 115.0602 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 11 11 11 21 21 21 5 5 21 21 25 25 26 26 3 3 3 7 7 7 12 12 12 3 3 3 6 6 6 12 12 12 5 5 5 13 13 13 14 14 14 2 2 2 19 19 19 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.0944 AuxInfo=1/0/N:10,9,6,8,7,5,11,4,3,2,1/CRV:7.3,11.1/rA:26O1NNNCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s2;s9;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.033531 0.000000 2.319449 3.396455 0.000000 2.300811 5.540215 2.397495 0.000000 2.811707 2.478581 1.488443 3.754706 0.000000 4.155923 2.474432 2.481561 4.851615 1.546417 0.000000 3.677344 1.496552 2.528320 4.506324 1.555835 2.465178 0.000000 5.277585 1.502597 3.517364 5.887573 2.466052 1.542845 2.379025 0.000000 5.617960 1.500465 3.689743 5.511815 3.347429 3.339910 2.499664 2.486324 0.000000 6.077348 2.483862 4.500938 5.890451 4.273634 4.654237 3.065008 3.828404 1.528562 0.000000 1.221256 4.563477 1.412401 1.419556 2.489288 3.726230 3.396976 4.822797 4.874115 5.404141 0.000000 2.375300 3.338873 2.122518 3.971268 1.121330 2.214374 2.212606 3.240423 4.385648 5.194097 2.561480 0.000000 4.442492 3.322859 3.218697 5.468498 2.192116 1.102712 3.218962 2.198935 4.363185 5.656133 4.252508 2.339483 0.000000 4.443847 3.137024 2.490826 4.675184 2.210920 1.103303 3.250097 2.201909 3.569128 4.973627 3.785953 2.955722 1.756276 0.000000 3.973782 2.106322 3.384584 5.235673 2.197958 3.056748 1.112428 2.874328 3.351485 3.710044 4.019597 2.352359 3.511164 4.022754 0.000000 3.570353 2.174841 2.615732 4.084431 2.231061 3.371825 1.105044 3.327660 2.602446 2.674202 3.206183 2.844642 4.204342 3.965328 1.771851 0.000000 6.123454 2.175836 4.132712 6.432786 3.355365 2.209897 3.318022 1.104200 2.565322 4.027341 5.519357 4.215320 2.835244 2.384946 3.917227 4.128275 0.000000 5.811709 2.105274 4.357359 6.737680 3.077029 2.196967 2.880224 1.112121 3.328648 4.493589 5.555555 3.553728 2.360984 3.027008 2.959953 3.923399 1.777826 0.000000 5.198242 2.190303 3.081277 4.735625 3.169371 3.202095 2.770495 2.820041 1.110178 2.177575 4.279059 4.278108 4.298106 3.128200 3.813443 2.752095 2.815791 3.852740 0.000000 6.612056 2.117290 4.571501 6.463554 4.164501 3.774812 3.430486 2.651169 1.113877 2.165612 5.844154 5.201574 4.716988 3.894003 4.177122 3.682992 2.295144 3.384784 1.784923 0.000000 3.196625 3.292139 1.018086 2.582552 2.131907 2.773163 2.773521 3.525402 3.164176 3.981889 2.108780 3.015930 3.703740 2.536828 3.805248 2.702242 3.918765 4.519862 2.340194 4.000871 0.000000 6.647526 2.664651 5.243767 6.748687 4.750231 5.088627 3.345210 4.049931 2.177133 1.099507 6.127616 5.556626 5.984170 5.576508 3.685460 3.088293 4.309002 4.463580 3.094998 2.561773 4.863706 0.000000 5.396746 2.842410 4.120944 5.195955 4.057146 4.789083 2.852671 4.256769 2.191715 1.095794 4.780285 4.874862 5.782154 5.144302 3.476913 2.101041 4.654417 4.940715 2.517900 3.094720 3.687846 1.763420 0.000000 6.875019 3.436266 5.201019 6.370167 5.174760 5.463156 4.093858 4.636090 2.177169 1.094674 6.088499 6.151288 6.505513 5.616568 4.796637 3.642209 4.624562 5.361046 2.559195 2.460207 4.522028 1.772106 1.770690 0.000000 3.166052 5.705236 2.614480 1.007701 4.093471 4.937460 4.892052 5.954625 5.477142 5.954612 2.114619 4.494263 5.617417 4.544180 5.754834 4.516862 6.336508 6.897228 4.559570 6.327900 2.480539 6.905631 5.375962 6.303036 0.000000 2.491869 6.454420 3.287410 1.015077 4.545854 5.693364 5.320576 6.796821 6.489538 6.796018 2.065500 4.567169 6.203787 5.546460 5.936117 4.874358 7.387262 7.592582 5.740557 7.461076 3.583804 7.620948 6.030688 7.278484 1.689177 0.000000 1.6860172 0.6417441 0.5398325 -9.93468 -9.92088 -9.91411 -9.91183 -9.89301 -9.87925 -0.97066 -0.85311 -0.83269 -0.80788 -0.70760 -0.65715 -0.65329 -0.57359 -0.54405 -0.52892 -0.51009 -0.49709 -0.46496 -0.43798 -0.42608 -0.40356 -0.39428 -0.38346 -0.37407 -0.35320 -0.34710 -0.33781 -0.32113 -0.31854 -0.30926 -0.30124 -0.29236 -0.28373 -0.22670 -0.21465 -0.20624 -0.15825 0.01258 0.04077 0.06252 0.08769 0.09341 0.10040 0.10162 0.11274 0.11425 0.12057 0.12422 0.13497 0.15216 0.15773 0.16523 0.17845 0.18470 0.19346 0.19989 0.20447 0.21639 0.23471 0.23866 0.25355 0.25699 0.27047 0.27631 0.28964 0.29352 0.30470 0.31169 0.33099 0.34448 0.34615 0.36786 0.37525 0.38588 0.39094 0.39553 0.40743 0.41935 0.44865 0.45779 0.46384 0.46859 0.49144 0.51361 0.54003 0.54683 0.57267 0.59901 0.60391 0.67486 0.70205 0.73486 0.75425 0.77897 0.79869 0.83664 0.83937 0.85673 0.89006 0.92309 0.92651 0.94805 0.96021 0.96306 0.99086 1.01098 1.04130 1.05553 1.07403 1.08981 1.10553 1.11318 1.13901 1.17063 1.19825 1.20669 1.25203 1.34567 1.38403 1.42030 1.50283 1.61007 1.66384 22.37420 22.46843 22.54450 22.59491 22.63651 22.65470 22.69439 31.45206 31.48295 31.55316 41.55312 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 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 -18.72244 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-0.7159 -7.8514 1.9706 -4.6630 0.1349 4.5280 -0.7159 -7.8514 1.9706 -46.3339 1.1110 3.0923 -1.8293 4.5645 47.2275 -18.2722 -1.4374 -7.5918 -5.1472 -1796.8880 -616.5548 -350.6572 -11.7295 -89.4640 31.4642 -97.7503 -16.8337 -89.1176 -407.9692 -351.9545 -167.6474 -5.0114 10.8958 10.8954 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 0 142.0944 AuxInfo=1/0/N:10,9,6,8,7,5,11,4,3,2,1/CRV:7.3,11.1/rA:26O1NNNCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s2;s9;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.230566 0.000000 2.345697 3.442557 0.000000 2.331519 5.716256 2.356981 0.000000 2.871710 2.481695 1.470472 3.736681 0.000000 4.120729 2.443111 2.528972 4.756121 1.566042 0.000000 3.940081 1.492579 2.560980 4.718524 1.580219 2.473878 0.000000 5.309102 1.494115 3.632963 5.979201 2.466556 1.560844 2.330924 0.000000 5.824201 1.489913 3.683135 5.707462 3.273539 3.172610 2.508466 2.497960 0.000000 6.506708 2.512294 4.539243 6.263520 4.298559 4.569513 3.172962 3.852737 1.539301 0.000000 1.270116 4.718776 1.395260 1.398451 2.503918 3.681172 3.598878 4.894777 5.021562 5.713818 0.000000 2.337848 3.320932 2.051762 3.879082 1.102839 2.222804 2.214845 3.157113 4.306773 5.246830 2.494901 0.000000 4.255811 3.383161 3.182926 5.187595 2.226723 1.103064 3.310569 2.234279 4.240228 5.643126 4.061068 2.393029 0.000000 4.448407 2.939166 2.544561 4.546969 2.202770 1.106324 3.151075 2.209283 3.147642 4.602108 3.743348 3.007354 1.780364 0.000000 4.191483 2.121547 3.371718 5.409513 2.203565 3.058166 1.106464 2.747192 3.398384 3.905663 4.173312 2.340375 3.634879 3.948826 0.000000 3.968377 2.160634 2.633297 4.430060 2.237704 3.363459 1.101834 3.303542 2.638715 2.810730 3.511808 2.849225 4.262777 3.825981 1.785115 0.000000 6.248491 2.150408 4.402113 6.686517 3.425223 2.243602 3.312025 1.103178 2.635358 4.048580 5.721914 4.179351 2.799443 2.468167 3.790199 4.173872 0.000000 5.598682 2.119938 4.306007 6.637496 2.932364 2.199078 2.695160 1.107508 3.403099 4.575795 5.423410 3.284017 2.444168 3.087232 2.652258 3.759722 1.788097 0.000000 5.318693 2.191415 3.026137 4.858985 3.034375 2.990046 2.757617 2.880350 1.122842 2.183046 4.351352 4.132595 4.077306 2.651640 3.817586 2.773824 3.039960 3.919224 0.000000 6.723951 2.098840 4.529825 6.574275 4.046064 3.531543 3.416046 2.626892 1.106578 2.167140 5.910097 5.069445 4.501346 3.382622 4.202647 3.706197 2.289549 3.520023 1.783476 0.000000 3.251441 3.460442 1.021276 2.531652 2.147988 2.794750 2.929714 3.754161 3.277197 4.115698 2.103752 2.973525 3.610446 2.443490 3.921558 2.862010 4.322195 4.620348 2.392094 4.064861 0.000000 7.206637 2.739362 5.365697 7.207474 4.882949 5.079413 3.552483 4.071744 2.177073 1.103511 6.539773 5.740972 6.087260 5.267516 4.024836 3.317343 4.219707 4.587951 3.100293 2.512355 5.062892 0.000000 5.932018 2.827844 4.196924 5.702190 4.107015 4.750932 2.935131 4.267209 2.203640 1.105151 5.191679 4.953346 5.813755 4.866302 3.624901 2.222627 4.699883 4.924476 2.561036 3.102389 3.875382 1.785342 0.000000 7.201890 3.467205 5.129462 6.624880 5.113738 5.292321 4.163779 4.665509 2.188771 1.105946 6.280695 6.120302 6.383273 5.119094 4.973080 3.737784 4.683180 5.486551 2.507918 2.501133 4.519423 1.797157 1.786015 0.000000 3.263411 5.741031 2.595332 1.017397 4.064727 4.903392 4.948302 6.057084 5.471956 5.989831 2.142024 4.446558 5.454455 4.490093 5.785921 4.599739 6.634287 6.847431 4.510868 6.274539 2.348009 7.008634 5.502993 6.191583 0.000000 2.526375 6.636595 3.270231 1.016282 4.554321 5.623660 5.542212 6.884962 6.690812 7.189096 2.063917 4.510639 5.947848 5.468627 6.125223 5.226429 7.631372 7.473171 5.865107 7.577540 3.542135 8.114389 6.557302 7.555176 1.754629 0.000000 1.7976318 0.5973950 0.5149440 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= 139 139 139 139 139 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 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= 4656 NPrTT= 23281 LenC2= 4427 LenP2D= 15348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.67D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -514.263929802376 -514.234624341973 0.029305460403 -514.456082141960 -0.221457799987 -514.448077522293 0.008004619667 -514.522155965896 -0.074078443603 -514.547266143890 -0.025110177994 -514.547641011141 -0.000374867251 -514.547693542149 -0.000052531007 -514.547695682705 -0.000002140556 -514.547761903505 -0.000066220799 -514.547762001787 -0.000000098282 -514.547762049598 -0.000000047811 -514.547762093943 -0.000000044345 -514.547762103084 -0.000000009141 -514.547762103281 -0.000000000197 -514.547762103300 -0.000000000019 -514.547762103294 0.000000000005 -514.547762103 17 5.122739642234e+02 -2.508905010908e+03 8.276079116870e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.56299384e-01 -4.68503911e-01 1.55084496e+00 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 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025220958 0.006385263 -0.058973175 -0.001788678 -0.002947744 0.019688754 -0.009543324 0.008428946 -0.011238019 0.003203283 -0.006864552 -0.004678407 -0.012025782 -0.002260127 0.002837421 -0.000876704 -0.009726007 -0.001904171 0.007445875 0.002199489 -0.017134030 0.011768209 -0.000830937 -0.015466596 0.009383965 -0.001367592 -0.009151272 0.002765948 0.002627851 0.000743372 0.021403071 -0.004866103 0.056391372 0.003779019 0.003555641 0.013174829 0.000493295 -0.000680663 -0.001005893 -0.002297048 0.003503001 0.001410541 -0.003253147 -0.001134638 0.001809466 0.000543898 -0.002819826 0.000841804 0.001536926 0.003670742 0.000663866 -0.002373027 -0.002062895 0.002051520 -0.004593682 -0.000923883 0.005279207 -0.004098701 0.002138762 -0.001832647 0.000166876 -0.000103706 0.005439654 0.002383469 -0.002331460 -0.002510919 -0.004979640 0.003393960 0.000248984 0.001666622 0.002243987 0.007052148 0.007501390 -0.003934846 0.011889019 -0.002991156 0.004707336 -0.005626828 0.058973175 0.011618461 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -514.558366838463 -514.558977360819 -0.000610522356 -514.558978687491 -0.000001326672 -514.558979305695 -0.000000618204 -514.559012013177 -0.000032707482 -514.559011614582 0.000000398595 -514.559012243003 -0.000000628421 -514.559012257237 -0.000000014234 -514.559012271868 -0.000000014631 -514.559012272312 -0.000000000445 -514.559012272330 -0.000000000018 -514.559012272332 -0.000000000002 -514.559012272 12 5.120352031666e+02 -2.499546401545e+03 8.230875137362e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -18.714057 -14.014798 -14.011245 -13.985994 -10.018324 -9.932398 -9.923698 -9.917184 -9.911811 -9.895576 -9.884001 -0.943389 -0.852589 -0.833515 -0.806968 -0.704866 -0.656829 -0.650596 -0.577980 -0.549838 -0.533076 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5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13251 0.85925 0.97058 0.85010 1.22023 1.10568 1.06045 0.41305 0.42071 0.27954 1.15949 0.83077 0.84173 0.73912 1.07710 0.91684 0.99186 0.25478 0.08182 0.14988 1.15913 0.83124 0.82167 0.69198 0.96482 1.18748 0.96903 0.13328 0.47905 0.17319 1.15908 0.83139 0.81905 0.72008 0.99542 1.19406 0.96208 0.25874 0.53607 0.17963 1.17439 0.81413 0.73347 0.55709 0.88589 0.84828 0.84597 0.06857 0.03379 0.09215 1.17432 0.81421 0.72669 0.61712 0.85460 0.88529 0.91414 0.08054 0.17632 0.25269 1.17436 0.81412 0.73286 0.66033 0.79032 0.90512 0.92909 0.07277 0.14787 0.24217 1.17437 0.81417 0.73499 0.62472 0.88675 0.79159 0.94301 0.15460 0.08662 0.22369 1.17438 0.81423 0.73544 0.60154 0.91696 0.89658 0.80076 0.17077 0.09318 0.09030 1.17426 0.81434 0.72660 0.68017 0.91782 0.86627 0.92150 0.23252 0.12899 0.21428 1.17452 0.81452 0.79485 0.11891 0.84993 0.77999 0.85362 0.13254 0.15471 0.05139 0.51087 0.21237 0.51346 0.24863 0.51441 0.26645 0.51555 0.24701 0.51468 0.26406 0.51659 0.25799 0.51634 0.26243 0.51598 0.32897 0.51671 0.27140 0.49950 0.22310 0.50842 0.25770 0.51206 0.27510 0.50968 0.28619 0.49512 0.20759 0.48815 0.17246 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 N C C C C C C C H H H H H H H H H H H H H H H -0.312086 -0.043385 -0.410885 -0.655618 -0.053743 -0.495934 -0.469006 -0.434503 -0.294132 -0.676743 0.275013 0.276766 0.237908 0.219139 0.237435 0.221260 0.225424 0.221233 0.155051 0.211891 0.277393 0.233878 0.212841 0.204131 0.297291 0.339383 0.00000 5.55560033e-01 -7.63539617e-02 1.75210276e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4121 -0.1941 4.4534 4.6759 -75.6075 -66.4028 -62.7404 -4.1905 -9.1638 3.2999 -7.3572 1.8474 5.5098 -4.1905 -9.1638 3.2999 -29.7909 6.8348 7.3074 -4.2791 13.1613 50.7960 -15.4274 5.4584 -4.6845 -6.7523 -1990.0785 -547.9373 -356.2488 -73.2850 -102.4644 -1.8203 -88.4184 -21.9212 -74.2104 -421.4524 -394.6796 -154.1942 0.5810 4.6247 -13.2058 0 -514.5590123 4.095E-9 2.556E-5 -5.4699108,1.3735023,4.0964085,-3.1155611,-6.8130687,2.453413 C01 [X(C7H15N3O1)] 0.55556 -0.076354 1.7521028 @ -0.000039080 0.000009942 -0.000050673 -0.000025000 -0.000040936 0.000064923 0.000014038 -0.000049510 -0.000062510 -0.000025909 -0.000013772 -0.000010539 0.000037539 0.000013831 0.000015486 0.000024460 0.000004821 0.000075306 0.000040252 -0.000009590 -0.000006413 0.000023248 0.000076424 -0.000041291 -0.000007991 -0.000020470 -0.000065200 0.000009078 0.000030792 0.000016266 0.000003570 0.000021103 0.000045272 -0.000027396 0.000018112 0.000035041 -0.000001668 -0.000000217 -0.000013817 -0.000016821 -0.000021419 -0.000015289 0.000008327 0.000000497 -0.000019192 -0.000011853 -0.000005955 -0.000007660 -0.000003751 -0.000005842 0.000011615 0.000004823 -0.000015656 0.000003295 -0.000013218 -0.000002012 0.000010759 -0.000004343 0.000001126 0.000001630 -0.000005871 0.000002733 0.000006931 -0.000000281 -0.000007817 0.000000027 0.000000729 -0.000003711 0.000007740 -0.000002643 0.000001059 -0.000002904 0.000019848 0.000023536 0.000004577 -0.000000086 -0.000007071 -0.000003380 142.0944 AuxInfo=1/0/N:10,9,6,8,7,5,11,4,3,2,1/CRV:7.3,11.1/rA:26O1NNNCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s2;s9;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000209543 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.0944 0 1 AuxInfo=1/0/N:10,9,6,8,7,5,11,4,3,2,1/CRV:7.3,11.1/rA:26O1NNNCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s2;s9;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21997.inp" -scrdir="/scratch/" chk=000209543-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 000209543 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 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 0 2 2 2 0 0 0 0 0 0 0 1 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| 0.000242 0.000067 0.083660 0.033708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.645487e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 649.8646688093 140 324 140 43 43 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 0 142.0944 AuxInfo=1/0/N:10,9,6,8,7,5,11,4,3,2,1/CRV:7.3,11.1/rA:26O1NNNCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s2;s9;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.230566 0.000000 2.345696 3.442557 0.000000 2.331520 5.716256 2.356981 0.000000 2.871710 2.481695 1.470473 3.736682 0.000000 4.120729 2.443111 2.528972 4.756121 1.566042 0.000000 3.940081 1.492578 2.560980 4.718525 1.580220 2.473878 0.000000 5.309102 1.494115 3.632964 5.979201 2.466555 1.560844 2.330923 0.000000 5.824201 1.489912 3.683135 5.707462 3.273538 3.172610 2.508466 2.497960 0.000000 6.506708 2.512294 4.539243 6.263520 4.298558 4.569513 3.172962 3.852737 1.539301 0.000000 1.270117 4.718776 1.395259 1.398452 2.503918 3.681172 3.598878 4.894776 5.021562 5.713817 0.000000 2.337848 3.320932 2.051762 3.879082 1.102839 2.222804 2.214845 3.157113 4.306772 5.246829 2.494900 0.000000 4.255811 3.383161 3.182926 5.187595 2.226723 1.103063 3.310569 2.234279 4.240228 5.643125 4.061068 2.393029 0.000000 4.448407 2.939166 2.544562 4.546969 2.202769 1.106325 3.151075 2.209284 3.147641 4.602107 3.743347 3.007354 1.780364 0.000000 4.191483 2.121547 3.371718 5.409513 2.203565 3.058166 1.106464 2.747192 3.398384 3.905663 4.173312 2.340375 3.634880 3.948826 0.000000 3.968377 2.160634 2.633297 4.430060 2.237704 3.363459 1.101835 3.303542 2.638715 2.810730 3.511807 2.849225 4.262777 3.825981 1.785115 0.000000 6.248491 2.150409 4.402114 6.686518 3.425223 2.243603 3.312025 1.103179 2.635359 4.048580 5.721914 4.179351 2.799444 2.468168 3.790200 4.173873 0.000000 5.598681 2.119938 4.306007 6.637495 2.932363 2.199077 2.695159 1.107507 3.403098 4.575795 5.423409 3.284016 2.444168 3.087232 2.652258 3.759722 1.788097 0.000000 5.318692 2.191415 3.026137 4.858985 3.034374 2.990047 2.757617 2.880350 1.122842 2.183046 4.351352 4.132594 4.077306 2.651640 3.817586 2.773823 3.039961 3.919224 0.000000 6.723952 2.098840 4.529825 6.574276 4.046064 3.531544 3.416046 2.626893 1.106579 2.167139 5.910097 5.069445 4.501346 3.382623 4.202647 3.706198 2.289550 3.520023 1.783477 0.000000 3.251442 3.460442 1.021277 2.531652 2.147989 2.794751 2.929714 3.754162 3.277197 4.115697 2.103752 2.973525 3.610446 2.443490 3.921559 2.862009 4.322195 4.620347 2.392093 4.064861 0.000000 7.206638 2.739361 5.365697 7.207474 4.882949 5.079414 3.552483 4.071744 2.177073 1.103511 6.539773 5.740972 6.087260 5.267516 4.024836 3.317344 4.219707 4.587950 3.100294 2.512355 5.062892 0.000000 5.932019 2.827844 4.196925 5.702190 4.107015 4.750932 2.935132 4.267209 2.203640 1.105151 5.191679 4.953346 5.813755 4.866302 3.624901 2.222628 4.699883 4.924476 2.561036 3.102389 3.875382 1.785342 0.000000 7.201890 3.467205 5.129462 6.624880 5.113738 5.292322 4.163779 4.665509 2.188772 1.105946 6.280694 6.120301 6.383273 5.119094 4.973081 3.737784 4.683181 5.486551 2.507918 2.501133 4.519423 1.797157 1.786014 0.000000 3.263412 5.741031 2.595332 1.017397 4.064728 4.903393 4.948303 6.057085 5.471956 5.989832 2.142025 4.446559 5.454456 4.490094 5.785922 4.599739 6.634288 6.847432 4.510869 6.274540 2.348010 7.008635 5.502994 6.191584 0.000000 2.526376 6.636595 3.270231 1.016282 4.554322 5.623660 5.542213 6.884962 6.690812 7.189095 2.063918 4.510639 5.947848 5.468627 6.125224 5.226429 7.631372 7.473170 5.865106 7.577540 3.542136 8.114389 6.557302 7.555176 1.754629 0.000000 C7H15N3O 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 0 142.0944 AuxInfo=1/0/N:10,9,6,8,7,5,11,4,3,2,1/CRV:7.3,11.1/rA:26O1NNNCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s2;s9;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7976316 0.5973951 0.5149440 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23281 LenC2= 4427 LenP2D= 15348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.67D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -514.274693366820 -514.187235665427 0.087457701393 -514.449096834963 -0.261861169535 -514.470421122286 -0.021324287324 -514.539846375063 -0.069425252777 -514.557803268396 -0.017956893333 -514.558776134347 -0.000972865952 -514.558828687303 -0.000052552955 -514.558833235525 -0.000004548222 -514.558965672165 -0.000132436640 -514.558965291271 0.000000380894 -514.558965906009 -0.000000614738 -514.558965915768 -0.000000009759 -514.558965931963 -0.000000016195 -514.558965932154 -0.000000000191 -514.558965932166 -0.000000000012 -514.558965932184 -0.000000000018 -514.558965932 17 5.120354280946e+02 -2.499546508597e+03 8.230874457610e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 939524096 MDV= 890731394 LenX= 890731394 LenY= 890711353 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= 9870 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122535. 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= 9870 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= 5.15D-15 1.23D-09 XBig12= 1.12D+02 4.27D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.15D-15 1.23D-09 XBig12= 1.99D+01 1.06D+00. 78 vectors produced by pass 2 Test12= 5.15D-15 1.23D-09 XBig12= 5.63D-02 3.20D-02. 78 vectors produced by pass 3 Test12= 5.15D-15 1.23D-09 XBig12= 2.72D-05 5.34D-04. 37 vectors produced by pass 4 Test12= 5.15D-15 1.23D-09 XBig12= 1.39D-09 3.76D-06. 3 vectors produced by pass 5 Test12= 5.15D-15 1.23D-09 XBig12= 7.36D-14 3.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 352 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.239 2.926 96.720 3.747 -6.466 83.330 167.762 2.115 153.295 14.679 -24.228 146.842 (Enter /mnt/data/applications/G09/g09/l716.exe) PT925S 2017-11-12T04:16:35.000+01:00 -18.71406 -14.01481 -14.01125 -13.98600 -10.01833 -9.93238 -9.92370 -9.91718 -9.91180 -9.89556 -9.88400 -0.94339 -0.85259 -0.83352 -0.80697 -0.70487 -0.65683 -0.65059 -0.57798 -0.54984 -0.53307 -0.50831 -0.50218 -0.46909 -0.44070 -0.42478 -0.40935 -0.39692 -0.38074 -0.36901 -0.34730 -0.34152 -0.33377 -0.32330 -0.31726 -0.30960 -0.30079 -0.29975 -0.28679 -0.21757 -0.20779 -0.20095 -0.16002 0.01982 0.03358 0.06159 0.08702 0.09415 0.09753 0.10339 0.11377 0.11511 0.12188 0.12232 0.13244 0.15152 0.15908 0.16884 0.17425 0.18229 0.19057 0.19640 0.20562 0.20981 0.22593 0.23451 0.24124 0.25470 0.26699 0.27049 0.28322 0.29302 0.30051 0.31485 0.32688 0.33948 0.35167 0.36442 0.37340 0.38238 0.38809 0.39792 0.41672 0.42873 0.43410 0.45324 0.45787 0.46406 0.48547 0.50543 0.50864 0.54492 0.56257 0.59361 0.61613 0.65202 0.69647 0.76268 0.78251 0.79523 0.81608 0.82682 0.83924 0.86375 0.87582 0.92475 0.92669 0.94522 0.94942 0.97865 1.00179 1.04708 1.06572 1.08164 1.09216 1.09402 1.10140 1.11529 1.13954 1.17375 1.19098 1.21503 1.23111 1.33054 1.35438 1.42299 1.53195 1.60901 1.67115 22.36984 22.47476 22.54978 22.59640 22.62748 22.64703 22.68583 31.44963 31.48181 31.54881 41.55789 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 N C C C C C C C H H H H H H H H H H H H H H H -0.312017 -0.043462 -0.410982 -0.655684 -0.053178 -0.495775 -0.469186 -0.434601 -0.294005 -0.676750 0.274947 0.276674 0.237822 0.219027 0.237448 0.221262 0.225415 0.221252 0.154999 0.211867 0.277386 0.233873 0.212842 0.204125 0.297308 0.339390 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N N C C C C C C C -0.312017 -0.043462 -0.133596 -0.018985 0.223496 -0.038926 -0.010476 0.012067 0.072862 -0.025909 0.274947 0.00000 -5.04913364e-01 9.74382536e-01 -1.47668190e+00 1.15239399e+02 2.92609249e+00 9.67197187e+01 3.74705264e+00 -6.46577857e+00 8.33301532e+01 -17.1941 -0.0011 -0.0006 -0.0003 3.7088 12.0651 25.8961 27.8629 77.5452 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 24.5029 26.8060 77.4010 99.1634 141.7426 191.5333 228.4396 249.0828 286.2482 317.1763 366.8370 402.5734 427.9868 462.7366 468.9390 528.1789 575.4355 628.3846 681.0383 713.2058 765.8710 800.4389 839.5185 846.5982 902.4615 925.0836 943.6151 964.6256 1023.3656 1033.3163 1046.8934 1059.9210 1087.8135 1098.9762 1114.6590 1170.3154 1185.6954 1209.5333 1249.1242 1269.7072 1281.6084 1284.7390 1297.8113 1318.7113 1320.6097 1355.6785 1360.4485 1386.1893 1455.7696 1463.2059 1468.8881 1470.7524 1476.4056 1487.6745 1494.5241 1600.0891 1648.3245 2820.0453 2985.1537 2986.6615 2997.1645 3002.9438 3018.0523 3055.8477 3072.2354 3077.1891 3083.2649 3091.8105 3095.7397 3537.3189 3546.0934 3702.5954 4.6161 3.6151 2.8551 2.5832 1.7969 4.2807 1.2804 1.1204 2.2439 3.5640 2.3853 2.2673 2.5763 1.1815 2.3091 1.2246 4.1013 2.7388 3.4518 9.1284 2.9416 1.1994 2.3036 2.0128 2.8116 2.5400 2.3350 2.0079 1.8101 2.6054 2.6330 2.5681 2.0742 1.8500 1.6767 1.7181 1.7883 1.4890 1.3196 1.3268 1.2688 1.2999 1.2962 1.5434 1.2975 1.5774 1.4242 1.2288 1.0694 1.1010 1.0663 1.0741 1.1014 1.1926 1.7598 1.3494 3.4650 1.0704 1.0369 1.0650 1.0667 1.0634 1.0866 1.0879 1.0970 1.0985 1.1015 1.0991 1.1000 1.0690 1.0533 1.1038 0.0016 0.0015 0.0101 0.0150 0.0213 0.0925 0.0394 0.0410 0.1083 0.2112 0.1891 0.2165 0.2780 0.1491 0.2992 0.2013 0.8001 0.6372 0.9433 2.7357 1.0166 0.4527 0.9566 0.8500 1.3491 1.2807 1.2250 1.1008 1.1169 1.6390 1.7002 1.6998 1.4462 1.3164 1.2274 1.3865 1.4813 1.2835 1.2131 1.2603 1.2278 1.2641 1.2863 1.5813 1.3332 1.7081 1.5531 1.3912 1.3352 1.3888 1.3555 1.3688 1.4145 1.5551 2.3159 2.0355 5.5468 5.0152 5.4438 5.5973 5.6455 5.6501 5.8313 5.9853 6.1003 6.1285 6.1698 6.1904 6.2110 7.8806 7.8039 8.9160 10.8770 1.4667 5.8186 2.9133 2.0939 14.7387 0.8624 11.3785 0.9476 1.0211 11.8874 17.5988 3.0952 344.9280 10.4006 47.8115 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