Gaussian 09 GINC-KIMIK2073 CBGUSER 000236642 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 194.1291999999999 0 1 AuxInfo=1/0/N:13,10,8,7,12,11,9,14,15,6,4,3,5,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,13.2,15.1/rA:28O1NNN2N2NCCC3CC3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;s2;s7;s2s3;s8;s4s9;s2s4;s10;s1s5s11;s3s5s6;s7;s7;s8;s8;s10;s10;s12;s3;s13;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28737.inp" -scrdir="/scratch/" chk=000236642.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236642 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 12 13 13 13 14 7 9 12 9 15 23 11 12 14 15 15 27 28 8 16 17 10 18 19 11 13 20 21 14 22 24 25 26 1.2006 1.4729 1.3954 1.4348 1.4017 1.4434 1.0152 1.3933 1.3394 1.453 1.3083 1.4217 1.0147 1.0243 1.5366 1.1158 1.1143 1.5338 1.1096 1.108 1.42 1.526 1.1087 1.108 1.4743 1.0787 1.0969 1.0962 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 7 9 9 9 15 11 14 15 15 27 2 2 2 8 8 16 7 7 7 10 10 18 2 2 3 8 8 8 13 13 20 4 4 9 2 2 4 10 10 10 24 24 25 1 1 5 3 3 5 2 2 2 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 9 12 12 15 23 23 12 15 27 28 28 8 16 17 16 17 17 10 18 19 18 19 19 3 11 11 13 20 21 20 21 21 9 14 14 4 22 22 24 25 26 25 26 26 5 11 11 5 6 6 127.2455 127.1289 105.4637 113.7072 120.6179 122.0789 106.5987 124.6586 115.7683 112.9655 110.8194 111.1966 108.5589 109.3805 110.4306 110.8811 106.2436 110.9472 110.0144 110.4933 110.0401 110.2067 104.9798 129.7566 106.9077 123.3177 111.3477 110.0514 110.2274 109.5297 109.6267 105.9111 109.5805 129.1615 121.2532 111.4331 121.9171 126.6444 111.1569 111.9328 111.791 107.2731 107.1593 107.2623 119.2762 128.606 112.1155 124.6066 113.6298 121.7429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 9 9 9 12 12 12 7 7 12 12 7 7 9 9 15 15 23 23 9 9 23 23 12 12 11 11 15 15 14 14 27 27 28 28 2 2 2 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 2 2 3 3 8 8 8 20 20 20 21 21 21 4 4 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 7 7 7 7 7 7 9 9 9 9 12 12 12 12 9 9 9 9 15 15 15 15 11 11 12 12 14 14 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 8 16 17 8 16 17 3 11 3 11 4 22 4 22 2 11 2 11 5 6 5 6 9 14 2 22 1 11 3 6 3 5 3 5 10 18 19 10 18 19 10 18 19 13 20 21 13 20 21 13 20 21 4 14 4 14 24 25 26 24 25 26 24 25 26 1 5 1 5 75.4812 -162.8409 -47.3167 -99.2107 22.4672 137.9914 1.6392 -176.8319 177.2502 -1.2209 176.8884 -3.9 1.2706 -179.5178 176.4306 -5.3201 17.3822 -164.3685 6.8263 -171.5423 165.5309 -12.8378 -0.0406 179.1601 -0.7611 -179.9271 -177.8876 2.6075 -5.8271 172.4154 -50.916 130.6629 179.7967 1.3756 -178.7931 59.2047 -56.2514 60.6263 -61.3759 -176.832 -56.8632 -178.8654 65.6785 179.9894 -58.3603 58.0952 -58.0234 63.6269 -179.9176 57.2816 178.9319 -64.6125 0.8274 -178.4476 -177.766 2.959 179.8398 -60.2222 60.1423 57.8866 177.8247 -61.8108 -57.9185 62.0195 -177.616 0.2739 179.7213 179.393 -1.1597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6154 LenP2D= 20602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.50D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00280 0.00318 0.00422 0.00609 0.00728 0.00878 0.01175 0.01340 0.01522 0.01666 0.01747 0.01997 0.03085 0.03124 0.03528 0.03538 0.03987 0.04755 0.04839 0.05068 0.05316 0.05518 0.05546 0.05769 0.08206 0.08331 0.09655 0.12115 0.12195 0.12961 0.14260 0.15174 0.15728 0.15990 0.16000 0.16016 0.16091 0.18865 0.21852 0.21949 0.22571 0.23131 0.23965 0.24887 0.24930 0.25150 0.25609 0.26546 0.28911 0.29245 0.29994 0.31905 0.32061 0.32165 0.32645 0.32741 0.32814 0.32836 0.33914 0.34035 0.34078 0.35045 0.35612 0.36168 0.36574 0.38195 0.39767 0.41101 0.43415 0.43520 0.44454 0.45139 0.45926 0.47866 0.54925 0.58403 0.94324 RFO step: Lambda=-3.76506941D-08. 1 2 3 0.00117239 0.00000305 0.00000000 0.00004410 0.00004399 0.00004399 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 D69 2.37824 2.78461 2.62164 2.67938 2.62618 2.67943 1.92915 2.66335 2.52837 2.72669 2.49365 2.61958 1.92077 1.92251 2.92366 2.08815 2.09556 2.92047 2.09174 2.09628 2.65727 2.91695 2.09551 2.09700 2.79009 2.05590 2.08763 2.09028 2.08938 2.22816 2.21981 1.83360 2.00914 2.13688 2.13325 1.83813 2.15267 2.15942 2.01990 2.08899 1.97995 1.87318 1.90379 1.91605 1.92720 1.85906 1.95389 1.90103 1.92140 1.91800 1.91263 1.85421 2.25009 1.88064 2.15220 1.96332 1.90768 1.91258 1.91037 1.91164 1.85510 1.90655 2.27712 2.09951 1.96581 2.11939 2.19797 1.94185 1.94037 1.93852 1.88106 1.88093 1.87834 2.11129 2.19301 1.97886 2.17333 2.01737 2.09244 1.33920 -2.82437 -0.81681 -1.73203 0.38759 2.39514 0.07237 -3.09326 -3.12725 -0.00970 3.09285 -0.05401 0.00892 -3.13794 3.10312 -0.01107 -0.13158 3.03742 0.01369 -3.13844 -3.03501 0.09604 -0.00212 3.13944 -0.00424 -3.14027 3.11294 -0.03492 0.01094 -3.11969 0.19608 -2.95553 -3.13108 0.00049 3.13587 1.01122 -1.01531 1.04044 -1.08421 -3.11074 -1.00417 -3.12881 1.12784 -3.14133 -1.01550 1.01093 -1.02645 1.09938 3.12581 1.00484 3.13068 -1.12608 0.00767 -3.13390 3.12688 -0.01469 3.14113 -1.04530 1.04578 1.01682 3.11358 -1.07852 -1.01060 1.08616 -3.10595 0.02946 -3.10551 -3.11216 0.03605 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00007 -0.00009 -0.00011 -0.00011 -0.00008 -0.00008 -0.00009 -0.00006 -0.00006 -0.00006 -0.00011 -0.00010 -0.00011 0.00001 -0.00017 -0.00020 -0.00038 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00077 0.00102 0.00100 0.00124 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00004 0.00005 0.00005 0.00007 0.00008 0.00008 0.00001 0.00001 -0.00001 -0.00001 -0.00001 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2.22814 2.21984 1.83361 2.00910 2.13683 2.13301 1.83812 2.15263 2.15889 2.01960 2.08860 1.97997 1.87317 1.90375 1.91602 1.92720 1.85911 1.95388 1.90105 1.92144 1.91801 1.91259 1.85419 2.25009 1.88063 2.15221 1.96333 1.90767 1.91258 1.91037 1.91165 1.85510 1.90656 2.27712 2.09951 1.96581 2.11939 2.19797 1.94185 1.94037 1.93852 1.88106 1.88093 1.87834 2.11128 2.19304 1.97885 2.17337 2.01723 2.09254 1.33909 -2.82450 -0.81691 -1.73238 0.38722 2.39480 0.07237 -3.09350 -3.12706 -0.00974 3.09309 -0.05369 0.00897 -3.13782 3.10241 -0.01153 -0.13612 3.03313 0.01409 -3.13842 -3.03080 0.09987 -0.00211 3.13967 -0.00427 -3.14039 3.11186 -0.03623 0.01149 -3.11874 0.20388 -2.94809 -3.13073 0.00048 3.13579 1.01112 -1.01541 1.04037 -1.08430 -3.11084 -1.00427 -3.12894 1.12770 -3.14143 -1.01560 1.01082 -1.02653 1.09930 3.12572 1.00473 3.13056 -1.12620 0.00768 -3.13407 3.12668 -0.01507 3.14110 -1.04533 1.04576 1.01681 3.11356 -1.07854 -1.01062 1.08613 -3.10597 0.03020 -3.10453 -3.11119 0.03726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000007 0.009472 0.001173 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.659452e-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 R27 R28 R29 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 12 13 13 13 14 7 9 12 9 15 23 11 12 14 15 15 27 28 8 16 17 10 18 19 11 13 20 21 14 22 24 25 26 1.2585 1.4736 1.3873 1.4179 1.3897 1.4179 1.0209 1.4094 1.338 1.4429 1.3196 1.3862 1.0164 1.0173 1.5471 1.105 1.1089 1.5454 1.1069 1.1093 1.4062 1.5436 1.1089 1.1097 1.4765 1.0879 1.1047 1.1061 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 7 9 9 9 15 11 14 15 15 27 2 2 2 8 8 16 7 7 7 10 10 18 2 2 3 8 8 8 13 13 20 4 4 9 2 2 4 10 10 10 24 24 25 1 1 5 3 3 5 2 2 2 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 9 12 12 15 23 23 12 15 27 28 28 8 16 17 16 17 17 10 18 19 18 19 19 3 11 11 13 20 21 20 21 21 9 14 14 4 22 22 24 25 26 25 26 26 5 11 11 5 6 6 127.6643 127.1856 105.0575 115.115 122.4341 122.2265 105.3168 123.3391 123.7258 115.7319 119.6902 113.4429 107.3253 109.0789 109.7815 110.4203 106.5164 111.9498 108.9212 110.0884 109.8934 109.5855 106.2386 128.9208 107.7525 123.312 112.4901 109.302 109.5827 109.4561 109.5292 106.2891 109.2375 130.4693 120.2932 112.6324 121.4322 125.9346 111.2599 111.1752 111.0689 107.7769 107.7694 107.6208 120.9679 125.6504 113.3806 124.5224 115.5868 119.888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 9 9 9 12 12 12 7 7 12 12 7 7 9 9 15 15 23 23 9 9 23 23 12 12 11 11 15 15 14 14 27 27 28 28 2 2 2 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 2 2 3 3 8 8 8 20 20 20 21 21 21 4 4 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 7 7 7 7 7 7 9 9 9 9 12 12 12 12 9 9 9 9 15 15 15 15 11 11 12 12 14 14 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 8 16 17 8 16 17 3 11 3 11 4 22 4 22 2 11 2 11 5 6 5 6 9 14 2 22 1 11 3 6 3 5 3 5 10 18 19 10 18 19 10 18 19 13 20 21 13 20 21 13 20 21 4 14 4 14 24 25 26 24 25 26 24 25 26 1 5 1 76.7304 -161.8243 -46.7999 -99.2382 22.2071 137.2315 4.1468 -177.2309 -179.1783 -0.5559 177.2074 -3.0948 0.5112 -179.7909 177.7958 -0.6341 -7.5389 174.0312 0.7844 -179.8195 -173.8931 5.5029 -0.1216 179.8767 -0.2427 -179.9243 178.3584 -2.0008 0.6269 -178.7448 11.2347 -169.3392 -179.3978 0.0283 179.6723 57.9389 -58.1729 59.6127 -62.1207 -178.2325 -57.5345 -179.2679 64.6204 -179.9848 -58.1837 57.922 -58.8114 62.9897 179.0954 57.5734 179.3745 -64.5198 0.4393 -179.5592 179.1568 -0.8417 179.9733 -59.8912 59.9189 58.2598 178.3953 -61.7946 -57.9032 62.2323 -177.9576 1.6881 -177.9328 -178.3137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.1291999999999 AuxInfo=1/0/N:13,10,8,7,12,11,9,14,15,6,4,3,5,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,13.2,15.1/rA:28O1NNN2N2NCCC3CC3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;s2;s7;s2s3;s8;s4s9;s2s4;s10;s1s5s11;s3s5s6;s7;s7;s8;s8;s10;s10;s12;s3;s13;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.674840 0.000000 4.153271 2.532476 0.000000 3.106549 2.292902 3.636858 0.000000 2.293166 4.137565 2.437214 3.782059 0.000000 4.673694 4.909372 2.397886 5.553292 2.385379 0.000000 6.105634 1.472947 3.184831 3.711163 5.282514 5.504137 0.000000 6.713438 2.483445 3.610577 4.509084 5.750821 5.773324 1.536619 0.000000 3.659777 1.395351 1.401703 2.298603 2.761311 3.645666 2.569905 3.277629 0.000000 8.207226 3.837012 4.803990 5.961548 7.101800 6.768121 2.529603 1.533790 4.671922 0.000000 2.413274 2.261817 2.483478 1.393268 2.428492 4.184134 3.700092 4.410455 1.419976 5.885898 0.000000 4.356044 1.434847 3.633554 1.339423 4.558625 5.880509 2.603799 3.502107 2.252427 4.852001 2.191223 0.000000 9.032934 5.009924 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1.473552 3.162978 3.710869 5.272370 5.457368 0.000000 6.784025 2.525656 3.671798 4.562808 5.811403 5.752339 1.547136 0.000000 3.677552 1.387315 1.389712 2.295568 2.760936 3.617525 2.567926 3.336127 0.000000 8.292691 3.886879 4.890748 6.014583 7.180306 6.787805 2.563110 1.545448 4.745068 0.000000 2.435108 2.256451 2.460702 1.409383 2.439815 4.151727 3.695119 4.466326 1.406167 5.950091 0.000000 4.366836 1.417869 3.593670 1.337956 4.557404 5.830707 2.589837 3.533351 2.226437 4.881435 2.184656 0.000000 9.167125 5.093197 5.834891 7.063878 8.014976 7.487208 3.943766 2.568289 5.805358 1.543586 6.955496 6.020552 0.000000 1.258512 3.655787 2.916418 2.620580 1.442900 3.695025 5.026982 5.685933 2.500347 7.164052 1.476454 3.637311 8.068212 0.000000 3.561794 3.712132 1.417892 4.155318 1.319584 1.386223 4.558331 5.011709 2.369470 6.246115 2.765952 4.528029 7.073342 2.432312 0.000000 6.728479 2.088582 4.171145 3.984149 6.145984 6.488874 1.105001 2.184450 3.397686 2.805693 4.307875 2.693640 4.241950 5.728772 5.536564 0.000000 6.443113 2.114075 3.008739 4.351497 5.282589 5.103848 1.108922 2.195572 2.816205 2.800746 4.090581 3.371136 4.243437 5.274928 4.396464 1.774106 0.000000 6.750848 2.762751 4.251437 4.377237 6.107755 6.367099 2.174741 1.106904 3.657961 2.185824 4.519800 3.366010 2.809421 5.776015 5.498271 2.521492 3.100053 0.000000 6.451144 2.783819 3.111030 4.707026 5.223532 4.936594 2.191607 1.109305 3.118355 2.183651 4.302816 3.928237 2.795826 5.312029 4.335857 3.103520 2.568416 1.772716 0.000000 8.759844 4.163484 5.598309 6.197058 7.851236 7.643822 2.787934 2.179679 5.246047 1.108895 6.357477 4.945480 2.180038 7.682029 6.996249 2.573858 3.115663 2.535173 3.096929 0.000000 8.528467 4.170405 4.785187 6.429667 7.181960 6.497737 2.790555 2.183897 4.879808 1.109685 6.200900 5.338167 2.181571 7.336441 6.121588 3.133105 2.569234 3.100830 2.546723 1.775200 0.000000 5.288245 2.191528 4.592274 2.163841 5.641555 6.879740 2.886852 3.771742 3.262763 4.930956 3.245769 1.087934 6.069066 4.669525 5.598500 2.570005 3.767046 3.440405 4.409846 4.760565 5.495900 0.000000 5.189498 2.820083 1.020863 4.414007 3.337634 2.591913 2.973666 3.285775 2.120200 4.274923 3.388022 4.122242 5.182375 3.933665 2.143912 4.038437 2.602737 4.065717 2.640208 5.072569 4.016129 5.008882 0.000000 10.217736 6.022700 6.754558 8.059779 9.004067 8.335328 4.757472 3.530860 6.778300 2.199935 7.970327 6.959690 1.104726 9.098461 8.005657 4.927364 4.923154 3.823666 3.812655 2.524468 2.523735 6.936563 6.027261 0.000000 8.969838 5.267232 5.538181 7.203160 7.641527 6.913412 4.272836 2.836880 5.725775 2.199927 6.896864 6.303187 1.106130 7.854376 6.650466 4.810552 4.475757 3.174474 2.610874 3.108183 2.550994 6.525008 4.833500 1.786087 0.000000 9.194574 5.262830 6.259730 6.997370 8.279933 8.008017 4.270850 2.835267 6.044538 2.198221 7.041217 5.973852 1.105650 8.182819 7.470052 4.463167 4.810750 2.625081 3.155761 2.544797 3.108112 5.916325 5.747430 1.785614 1.785056 0.000000 5.618916 5.064556 2.607276 6.100437 3.275178 1.016426 5.385065 5.612114 3.980045 6.450106 4.776401 6.195232 7.124203 4.546668 2.125872 6.425420 4.875284 6.360510 4.782391 7.340302 6.020788 7.190744 2.423593 7.881223 6.518631 7.761832 0.000000 4.728372 5.725896 3.282401 6.109590 2.495874 1.017347 6.420174 6.716619 4.408809 7.782997 4.700655 6.569649 8.436163 3.938179 2.044793 7.438520 6.094055 7.275200 5.880424 8.645303 7.507223 7.642633 3.600552 9.293266 7.820001 8.926492 1.758543 0.000000 0.9711503 0.3375640 0.2666163 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6139 LenP2D= 20551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.43D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -698.463651098119 -697.612020441304 0.851630656815 -698.445389193457 -0.833368752152 -698.800782173080 -0.355392979623 -698.819205745413 -0.018423572334 -698.831654258412 -0.012448512999 -698.834401691316 -0.002747432904 -698.834904903824 -0.000503212508 -698.834967505394 -0.000062601570 -698.834977801219 -0.000010295825 -698.834875827247 0.000101973972 -698.834874844858 0.000000982389 -698.834876289331 -0.000001444473 -698.834876279625 0.000000009705 -698.834876313846 -0.000000034220 -698.834876316557 -0.000000002711 -698.834876316652 -0.000000000095 -698.834876316658 -0.000000000007 -698.834876316675 -0.000000000017 -698.834876317 19 6.958213469474e+02 -3.568090150542e+03 1.203648073093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.10144471e+00 -2.21888943e+00 8.13268457e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.066127529 0.047262600 -0.021219511 -0.007060331 0.005308194 -0.000724322 -0.013943975 0.012183156 0.000168757 0.004543804 0.010909141 -0.000206257 -0.000249604 -0.008680359 0.003477107 -0.003103846 0.011058021 -0.008555104 -0.002033516 0.003080896 0.001730223 0.001564851 0.000903194 -0.000829101 -0.003229986 0.003929375 -0.003889906 0.001221704 0.000249566 0.001723375 0.005711095 -0.007462307 0.002365551 -0.007223120 -0.019196508 0.000893784 0.006781716 -0.002058465 -0.001555961 0.063284557 -0.042599813 0.019581625 0.010765155 -0.007102399 0.003754239 -0.004358431 -0.004308043 -0.003310481 0.000147431 0.002021223 -0.002544670 0.000055351 0.000667849 0.002846608 -0.000283320 -0.001449667 0.001665950 -0.000706360 0.000790775 -0.000093946 -0.001000648 -0.000782773 0.000607531 0.003833678 0.004633497 0.001491387 0.001638694 -0.006653643 0.002748713 0.005267829 -0.001869298 0.001081794 -0.003798204 -0.004867960 -0.002115328 -0.000132725 0.004812720 -0.003406318 0.011035962 -0.005869696 0.000835446 -0.002600236 0.005090726 0.003478816 0.066127529 0.013543771 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -698.845162273331 -698.845175607605 -0.000013334274 -698.845175683091 -0.000000075487 -698.845175680321 0.000000002770 -698.845175716169 -0.000000035848 -698.845175716749 -0.000000000580 -698.845175716851 -0.000000000101 -698.845175716848 0.000000000003 -698.845175717 8 6.956436077836e+02 -3.563561222781e+03 1.201510029953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.708894 -14.080607 -14.078839 -14.036376 -13.996604 -13.979134 -10.033596 -9.995614 -9.981923 -9.977240 -9.962595 -9.929711 -9.927614 -9.923939 -9.905649 -0.969634 -0.935091 -0.912525 -0.855191 -0.833833 -0.806506 -0.750560 -0.706976 -0.683766 -0.618817 -0.607107 -0.601179 -0.578081 -0.553921 -0.529933 -0.510534 -0.497199 -0.467561 -0.460529 -0.443412 -0.438172 -0.426543 -0.411490 -0.397613 -0.397124 -0.380172 -0.365715 -0.344683 -0.335237 -0.327114 -0.326034 -0.320925 -0.312372 -0.290912 -0.246250 -0.221169 -0.214573 -0.213372 -0.193163 -0.175169 -0.046402 -0.029530 -0.007930 -0.000889 0.043549 0.052687 0.064419 0.074326 0.079141 0.093316 0.097503 0.103578 0.107455 0.120606 0.129239 0.137339 0.143541 0.146570 0.152297 0.154597 0.172903 0.177253 0.186479 0.198551 0.211959 0.218855 0.226752 0.229444 0.237353 0.241807 0.250635 0.257413 0.265570 0.273277 0.280635 0.290223 0.295602 0.305966 0.312543 0.318181 0.328510 0.339542 0.351223 0.354030 0.365698 0.378380 0.389804 0.402527 0.411778 0.416170 0.424599 0.440900 0.445049 0.455891 0.473637 0.475924 0.493608 0.525068 0.536603 0.539294 0.549735 0.565886 0.589636 0.618220 0.627883 0.640701 0.679889 0.684883 0.708439 0.715441 0.762510 0.785882 0.803057 0.803902 0.821238 0.829812 0.838589 0.846993 0.866975 0.899384 0.905249 0.908516 0.919358 0.947883 0.962973 0.986632 1.001386 1.040618 1.053119 1.064952 1.079696 1.086130 1.094088 1.107536 1.123893 1.152984 1.174539 1.226726 1.242781 1.294265 1.373573 1.397299 1.424642 1.478207 1.522143 1.751384 22.334388 22.412042 22.466979 22.490723 22.544059 22.570405 22.610574 22.633060 22.695300 31.421813 31.459702 31.488695 31.535729 31.557249 41.597707 29.117180 22.044885 22.044997 22.046384 22.046943 22.045464 15.959660 15.953922 15.957446 15.958469 15.955298 15.957805 15.952510 15.958954 15.957623 1.809236 1.912558 2.526412 2.015713 1.953537 2.080744 1.482416 1.761705 1.627591 1.546076 1.769405 1.684816 1.585327 1.250705 1.524747 1.521630 1.666439 1.606866 1.195610 1.269323 1.356168 1.631559 1.149822 1.214878 1.459171 1.184217 1.252753 1.097616 1.380496 1.909763 1.807853 1.338944 1.044062 1.546290 1.777148 1.934935 1.980140 1.832320 1.777103 2.398168 2.051939 1.947041 1.892523 1.354570 1.305050 1.216028 1.423692 1.463339 1.425394 1.198651 1.430956 1.906245 1.625740 1.530838 1.134702 1.298364 1.770634 1.746805 1.174356 1.068640 1.620660 1.681246 1.731604 1.168150 1.923990 1.564489 1.672405 1.378340 1.482562 1.847629 1.327078 1.367469 1.411486 1.743757 1.611534 1.452749 1.651183 1.341679 1.466709 2.272165 1.714282 1.784404 1.511915 2.159307 1.554764 2.378789 2.121548 1.844429 1.993594 2.202968 2.335481 2.944610 2.035058 2.351908 2.629715 2.011664 2.372392 2.287992 2.491480 2.808938 1.875410 3.339453 2.881316 2.213867 2.078976 2.000902 2.057336 2.197529 2.416390 2.231198 2.595950 2.685440 2.634789 2.821235 2.773181 2.620060 2.889505 2.597386 2.714150 2.822409 2.642502 3.053998 2.973545 2.856347 2.836906 2.542391 2.696968 2.825250 2.648282 2.692408 2.625336 2.652674 2.655827 2.623390 2.747648 2.716019 2.741867 2.844392 2.725189 3.525289 3.045482 3.950430 3.851716 3.767619 4.117156 5.184825 57.404406 57.405338 57.412977 57.398081 57.402259 57.400801 57.390449 57.372213 57.395067 80.072405 80.074475 80.071102 80.071791 80.068505 105.842854 6.956436077836D+02 PT3797.300S 2017-12-15T23:14:32.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N N N N C C C C C C C C C H H H H H H H H H H H H H -0.155532 -0.175744 -0.420267 -0.029135 -0.046684 -0.598564 -0.412612 -0.350092 0.326568 -0.339296 -0.140229 -0.246633 -0.699672 0.025774 0.109223 0.229420 0.214169 0.227378 0.209266 0.203808 0.194840 0.269581 0.312951 0.226520 0.214888 0.221259 0.293510 0.335305 0.00000 -13.97913 -10.03360 -9.99561 -9.98192 -9.97724 -9.96260 -9.92971 -9.92761 -9.92394 -9.90565 -0.96963 -0.93509 -0.91253 -0.85519 -0.83383 -0.80651 -0.75056 -0.70698 -0.68377 -0.61882 -0.60711 -0.60118 -0.57808 -0.55392 -0.52993 -0.51053 -0.49720 -0.46756 -0.46053 -0.44341 -0.43817 -0.42654 -0.41149 -0.39761 -0.39712 -0.38017 -0.36571 -0.34468 -0.33524 -0.32711 -0.32603 -0.32092 -0.31237 -0.29091 -0.24625 -0.22117 -0.21457 -0.21337 -0.19316 -0.17517 -0.04640 -0.02953 -0.00793 -0.00089 0.04355 0.05269 0.06442 0.07433 0.07914 0.09332 0.09750 0.10358 0.10745 0.12061 0.12924 0.13734 0.14354 0.14657 0.15230 0.15460 0.17290 0.17725 0.18648 0.19855 0.21196 0.21886 0.22675 0.22944 0.23735 0.24181 0.25063 0.25741 0.26557 0.27328 0.28064 0.29022 0.29560 0.30597 0.31254 0.31818 0.32851 0.33954 0.35122 0.35403 0.36570 0.37838 0.38980 0.40253 0.41178 0.41617 0.42460 0.44090 0.44505 0.45589 0.47364 0.47592 0.49361 0.52507 0.53660 0.53929 0.54974 0.56589 0.58964 0.61822 0.62788 0.64070 0.67989 0.68488 0.70844 0.71544 0.76251 0.78588 0.80306 0.80390 0.82124 0.82981 0.83859 0.84699 0.86697 0.89938 0.90525 0.90852 0.91936 0.94788 0.96297 0.98663 1.00139 1.04062 1.05312 1.06495 1.07970 1.08613 1.09409 1.10754 1.12389 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S 1.13254 0.85914 0.97789 0.85787 1.11773 1.24821 1.00156 0.28718 0.37656 0.35236 1.15921 0.83098 0.82979 0.70006 0.97909 0.97837 1.12785 0.09412 0.07887 0.39238 1.15905 0.83124 0.82040 0.71602 0.98428 0.96868 1.19210 0.16022 0.13523 0.46266 1.15987 0.83020 0.89553 0.77574 0.97070 1.05141 0.86728 0.02244 0.19601 0.25912 1.15967 0.83045 0.87806 0.71316 1.06313 0.95985 0.93435 0.20070 0.01204 0.30485 1.15905 0.83139 0.81818 0.73115 1.02431 0.94391 1.18971 0.25182 0.17536 0.50193 1.17431 0.81425 0.73213 0.66018 0.77706 0.94730 0.91343 0.06869 0.19840 0.12510 1.17431 0.81425 0.72690 0.60524 0.86861 0.91734 0.87034 0.07157 0.19603 0.10366 1.17422 0.81415 0.76180 0.18674 0.88961 0.83887 0.88005 -0.02954 -0.06355 0.18917 1.17430 0.81431 0.72354 0.61078 0.85689 0.91156 0.88470 0.07484 0.16436 0.11941 1.17426 0.81403 0.75244 0.44049 0.91266 0.83275 0.87827 -0.00166 0.10976 0.22690 1.17438 0.81423 0.77584 0.42805 0.89182 0.83294 0.85265 0.14125 0.10954 0.23010 1.17425 0.81437 0.72448 0.68900 0.90610 0.91563 0.88127 0.19979 0.21898 0.16285 1.17451 0.81405 0.78862 0.26965 0.88575 0.84636 0.76394 0.14773 0.11518 0.17519 1.17443 0.81441 0.78254 0.16826 0.84394 0.86962 0.81526 0.20018 -0.01202 0.17889 0.51225 0.25682 0.51251 0.27154 0.51127 0.26168 0.51360 0.29004 0.51325 0.28338 0.51368 0.29435 0.51168 0.22319 0.49220 0.20038 0.51062 0.26503 0.51046 0.27857 0.51009 0.27077 0.49434 0.20189 0.48311 0.16109 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N N N N C C C C C C C C C H H H H H H H H H H H H H -0.211034 -0.170708 -0.429875 -0.028285 -0.056245 -0.626804 -0.410855 -0.348248 0.358477 -0.334697 -0.139902 -0.250789 -0.686732 0.019005 0.164498 0.230929 0.215950 0.227050 0.196357 0.203375 0.191968 0.265124 0.307413 0.224347 0.210969 0.219146 0.303773 0.355793 0.00000 4.38825245e+00 -2.70341400e+00 1.21619804e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.1538 -6.8714 3.0913 13.4603 -108.0050 -78.4097 -90.3065 15.7928 -3.7685 -0.0534 -15.7646 13.8307 1.9339 15.7928 -3.7685 -0.0534 98.4193 -69.8901 0.4787 -6.6815 -29.6425 24.5780 -7.4726 5.4301 15.3460 -3.0958 -4224.8036 -1027.8978 -272.5933 148.1135 -72.5579 211.3612 -48.3558 10.7527 -39.4560 -833.4319 -713.3729 -263.1086 12.5907 2.8859 8.7590 0 -698.8451757 9.858E-9 8.82E-6 -11.7206047,10.2827892,1.4378155,11.7415866,-2.8017987,-0.0396824 C01 [X(C9H13N5O1)] 4.3882525 -2.703414 1.216198 @ -0.000004159 0.000002321 -0.000003426 -0.000000020 -0.000004702 0.000003107 0.000004505 -0.000002920 0.000005838 0.000005575 0.000000532 0.000002845 0.000003051 0.000002731 -0.000000460 0.000011532 0.000013810 -0.000038647 -0.000004485 0.000001638 -0.000000658 0.000001466 0.000000096 0.000000542 -0.000003051 -0.000008710 -0.000000696 -0.000000629 0.000002433 0.000003198 -0.000007169 -0.000007473 -0.000002474 -0.000005694 0.000004701 -0.000002410 0.000002008 0.000001828 0.000002680 0.000006201 -0.000016981 -0.000007889 -0.000002189 -0.000042505 0.000010608 -0.000002287 -0.000000951 0.000003122 -0.000000958 -0.000000806 0.000001720 0.000000360 0.000001202 0.000002951 0.000001078 0.000001368 -0.000000140 -0.000000842 0.000001063 0.000003747 -0.000000057 0.000000498 0.000002635 -0.000001428 -0.000000525 0.000001407 0.000004127 0.000014130 -0.000009406 0.000001248 0.000002754 0.000004229 0.000001828 0.000002349 0.000002365 0.000001329 0.000002981 0.000003991 -0.000027042 0.000014667 0.000004289 0.000015701 0.000014472 0.000006931 194.1291999999999 AuxInfo=1/0/N:13,10,8,7,12,11,9,14,15,6,4,3,5,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,13.2,15.1/rA:28O1NNN2N2NCCC3CC3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;s2;s7;s2s3;s8;s4s9;s2s4;s10;s1s5s11;s3s5s6;s7;s7;s8;s8;s10;s10;s12;s3;s13;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000236642 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H13N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.1291999999999 0 1 AuxInfo=1/0/N:13,10,8,7,12,11,9,14,15,6,4,3,5,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,13.2,15.1/rA:28O1NNN2N2NCCC3CC3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;s2;s7;s2s3;s8;s4s9;s2s4;s10;s1s5s11;s3s5s6;s7;s7;s8;s8;s10;s10;s12;s3;s13;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19449.inp" -scrdir="/scratch/" chk=000236642-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 000236642 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 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 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| 0.000085 0.000023 0.066798 0.020863 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.754001e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 967.5623751050 176 412 176 55 55 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.1291999999999 AuxInfo=1/0/N:13,10,8,7,12,11,9,14,15,6,4,3,5,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,13.2,15.1/rA:28O1NNN2N2NCCC3CC3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;s2;s7;s2s3;s8;s4s9;s2s4;s10;s1s5s11;s3s5s6;s7;s7;s8;s8;s10;s10;s12;s3;s13;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.691359 0.000000 4.173470 2.505677 0.000000 3.125255 2.293581 3.625842 0.000000 2.352571 4.133156 2.423314 3.811300 0.000000 4.694033 4.867507 2.372711 5.536273 2.342213 0.000000 6.123521 1.473552 3.162977 3.710869 5.272369 5.457368 0.000000 6.784026 2.525657 3.671798 4.562808 5.811403 5.752340 1.547136 0.000000 3.677553 1.387314 1.389713 2.295568 2.760937 3.617526 2.567926 3.336127 0.000000 8.292691 3.886879 4.890747 6.014583 7.180306 6.787805 2.563110 1.545448 4.745068 0.000000 2.435109 2.256450 2.460702 1.409384 2.439815 4.151727 3.695118 4.466326 1.406167 5.950090 0.000000 4.366836 1.417869 3.593670 1.337955 4.557404 5.830708 2.589837 3.533352 2.226437 4.881436 2.184656 0.000000 9.167125 5.093197 5.834891 7.063879 8.014977 7.487209 3.943766 2.568289 5.805358 1.543586 6.955496 6.020553 0.000000 1.258512 3.655787 2.916419 2.620580 1.442900 3.695026 5.026982 5.685933 2.500348 7.164052 1.476454 3.637312 8.068212 0.000000 3.561795 3.712132 1.417892 4.155319 1.319585 1.386223 4.558331 5.011709 2.369471 6.246114 2.765952 4.528030 7.073342 2.432313 0.000000 6.728479 2.088582 4.171144 3.984149 6.145984 6.488874 1.105001 2.184450 3.397686 2.805692 4.307874 2.693641 4.241950 5.728772 5.536564 0.000000 6.443113 2.114076 3.008739 4.351497 5.282590 5.103849 1.108922 2.195571 2.816204 2.800745 4.090580 3.371136 4.243437 5.274928 4.396463 1.774106 0.000000 6.750848 2.762751 4.251438 4.377238 6.107755 6.367099 2.174741 1.106903 3.657961 2.185823 4.519800 3.366011 2.809421 5.776016 5.498272 2.521492 3.100053 0.000000 6.451145 2.783820 3.111031 4.707027 5.223533 4.936594 2.191607 1.109305 3.118355 2.183651 4.302816 3.928238 2.795826 5.312030 4.335858 3.103520 2.568417 1.772716 0.000000 8.759845 4.163484 5.598309 6.197058 7.851237 7.643823 2.787934 2.179679 5.246047 1.108895 6.357477 4.945481 2.180038 7.682030 6.996250 2.573858 3.115663 2.535173 3.096929 0.000000 8.528467 4.170405 4.785186 6.429667 7.181961 6.497738 2.790555 2.183897 4.879808 1.109685 6.200900 5.338167 2.181571 7.336442 6.121588 3.133105 2.569234 3.100829 2.546724 1.775200 0.000000 5.288245 2.191529 4.592274 2.163841 5.641555 6.879741 2.886852 3.771742 3.262763 4.930956 3.245770 1.087934 6.069067 4.669525 5.598501 2.570005 3.767046 3.440406 4.409847 4.760565 5.495900 0.000000 5.189498 2.820082 1.020862 4.414007 3.337634 2.591914 2.973665 3.285775 2.120200 4.274923 3.388021 4.122242 5.182377 3.933665 2.143911 4.038436 2.602737 4.065717 2.640208 5.072570 4.016130 5.008882 0.000000 10.217737 6.022700 6.754558 8.059779 9.004068 8.335329 4.757472 3.530860 6.778300 2.199935 7.970327 6.959691 1.104727 9.098462 8.005657 4.927364 4.923153 3.823665 3.812655 2.524468 2.523735 6.936563 6.027262 0.000000 8.969838 5.267231 5.538180 7.203161 7.641528 6.913412 4.272836 2.836880 5.725774 2.199927 6.896864 6.303187 1.106130 7.854377 6.650466 4.810552 4.475757 3.174474 2.610873 3.108183 2.550994 6.525009 4.833500 1.786088 0.000000 9.194575 5.262831 6.259731 6.997371 8.279934 8.008017 4.270850 2.835267 6.044538 2.198221 7.041217 5.973853 1.105649 8.182820 7.470052 4.463167 4.810749 2.625081 3.155761 2.544797 3.108112 5.916326 5.747430 1.785613 1.785056 0.000000 5.618916 5.064556 2.607275 6.100436 3.275178 1.016425 5.385064 5.612114 3.980045 6.450106 4.776400 6.195232 7.124204 4.546668 2.125872 6.425419 4.875284 6.360510 4.782391 7.340303 6.020788 7.190744 2.423593 7.881223 6.518630 7.761832 0.000000 4.728373 5.725896 3.282402 6.109590 2.495874 1.017347 6.420175 6.716620 4.408810 7.782998 4.700655 6.569649 8.436164 3.938179 2.044793 7.438520 6.094056 7.275201 5.880425 8.645304 7.507224 7.642634 3.600552 9.293267 7.820001 8.926492 1.758544 0.000000 C9H13N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.1291999999999 AuxInfo=1/0/N:13,10,8,7,12,11,9,14,15,6,4,3,5,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,13.2,15.1/rA:28O1NNN2N2NCCC3CC3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;s2;s7;s2s3;s8;s4s9;s2s4;s10;s1s5s11;s3s5s6;s7;s7;s8;s8;s10;s10;s12;s3;s13;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9711502 0.3375640 0.2666163 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= 6786 NPrTT= 34807 LenC2= 6139 LenP2D= 20551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.43D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -698.471670742350 -697.413987414214 1.057683328136 -698.412301298341 -0.998313884127 -698.810052089363 -0.397750791022 -698.825556454730 -0.015504365367 -698.842858623951 -0.017302169221 -698.844551934568 -0.001693310617 -698.845113343383 -0.000561408815 -698.845160843326 -0.000047499943 -698.845172335522 -0.000011492196 -698.845173877720 -0.000001542199 -698.845170841541 0.000003036180 -698.845171045878 -0.000000204337 -698.845170979987 0.000000065891 -698.845171096497 -0.000000116510 -698.845171108508 -0.000000012011 -698.845171109032 -0.000000000525 -698.845171109041 -0.000000000008 -698.845171109047 -0.000000000006 -698.845171109 19 6.956435973153e+02 -3.563561129754e+03 1.201509986224e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094559. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.65D-15 1.15D-09 XBig12= 3.18D+02 1.25D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.65D-15 1.15D-09 XBig12= 1.87D+02 2.73D+00. 84 vectors produced by pass 2 Test12= 7.65D-15 1.15D-09 XBig12= 7.16D-01 8.30D-02. 84 vectors produced by pass 3 Test12= 7.65D-15 1.15D-09 XBig12= 4.11D-04 1.76D-03. 55 vectors produced by pass 4 Test12= 7.65D-15 1.15D-09 XBig12= 5.38D-08 1.84D-05. 11 vectors produced by pass 5 Test12= 7.65D-15 1.15D-09 XBig12= 5.81D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 7.65D-15 1.15D-09 XBig12= 1.10D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 404 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.085 0.335 153.182 -16.154 -5.715 81.756 314.792 30.820 299.081 -58.183 -27.487 137.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1343S 2017-12-15T23:20:14.000+01:00 -18.70889 -14.08061 -14.07884 -14.03638 -13.99660 -13.97913 -10.03360 -9.99561 -9.98192 -9.97724 -9.96260 -9.92971 -9.92761 -9.92394 -9.90565 -0.96963 -0.93509 -0.91252 -0.85519 -0.83383 -0.80651 -0.75056 -0.70698 -0.68377 -0.61882 -0.60711 -0.60118 -0.57808 -0.55392 -0.52993 -0.51053 -0.49720 -0.46756 -0.46053 -0.44341 -0.43817 -0.42654 -0.41149 -0.39761 -0.39712 -0.38017 -0.36571 -0.34468 -0.33524 -0.32711 -0.32603 -0.32093 -0.31237 -0.29092 -0.24625 -0.22117 -0.21457 -0.21337 -0.19316 -0.17517 -0.04640 -0.02953 -0.00793 -0.00089 0.04355 0.05269 0.06442 0.07433 0.07914 0.09331 0.09751 0.10358 0.10746 0.12061 0.12924 0.13734 0.14355 0.14657 0.15230 0.15460 0.17291 0.17725 0.18648 0.19856 0.21196 0.21886 0.22676 0.22943 0.23736 0.24181 0.25064 0.25742 0.26558 0.27327 0.28063 0.29022 0.29560 0.30596 0.31256 0.31819 0.32850 0.33954 0.35121 0.35402 0.36566 0.37837 0.38980 0.40253 0.41177 0.41617 0.42460 0.44091 0.44507 0.45588 0.47363 0.47594 0.49360 0.52508 0.53661 0.53929 0.54972 0.56589 0.58963 0.61821 0.62788 0.64070 0.67988 0.68489 0.70844 0.71544 0.76252 0.78588 0.80306 0.80390 0.82125 0.82982 0.83859 0.84698 0.86698 0.89938 0.90526 0.90852 0.91936 0.94788 0.96297 0.98664 1.00139 1.04062 1.05312 1.06495 1.07969 1.08613 1.09409 1.10753 1.12390 1.15299 1.17454 1.22674 1.24279 1.29426 1.37358 1.39731 1.42465 1.47821 1.52216 1.75136 22.33439 22.41204 22.46698 22.49072 22.54406 22.57041 22.61058 22.63306 22.69531 31.42181 31.45970 31.48870 31.53573 31.55725 41.59771 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N N N N C C C C C C C C C H H H H H H H H H H H H H -0.211025 -0.170789 -0.429853 -0.028300 -0.056286 -0.626741 -0.410736 -0.348311 0.358485 -0.334752 -0.139919 -0.250798 -0.686681 0.018996 0.164521 0.230902 0.215932 0.227056 0.196367 0.203390 0.191982 0.265130 0.307419 0.224341 0.210959 0.219140 0.303774 0.355796 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N N N N C C C C C C C C C -0.211025 -0.170789 -0.122435 -0.028300 -0.056286 0.032829 0.036099 0.075112 0.358485 0.060620 -0.139919 0.014332 -0.032240 0.018996 0.164521 0.00000 4.40830848e+00 2.58833425e+00 -1.38288510e+00 1.71085403e+02 3.34637352e-01 1.53182399e+02 -1.61539654e+01 -5.71474949e+00 8.17560948e+01 -5.2688 -0.0008 -0.0007 -0.0007 2.2521 5.1571 31.4689 43.4893 66.7998 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3018 43.4721 66.7138 68.7139 111.1720 137.6285 146.8485 196.5097 200.8746 227.0245 233.9485 279.5022 324.0143 331.3736 366.7739 426.7314 438.2490 465.6217 497.3794 525.2813 598.6208 625.7872 644.6466 650.5984 687.1321 723.1315 732.8387 748.8044 779.8794 790.0499 820.6525 903.2143 920.6249 934.2254 968.6740 1009.7701 1031.1976 1073.2247 1081.6870 1113.8173 1151.1976 1182.2219 1195.9434 1243.9426 1261.0767 1269.2443 1288.9071 1306.6560 1320.6781 1336.5498 1342.6052 1357.9568 1383.5499 1396.3926 1422.4029 1468.6539 1472.0453 1477.6710 1481.5323 1491.7451 1527.9401 1539.8456 1601.2122 1621.9875 1649.0570 2965.6936 2976.0276 2979.5481 2981.6612 3009.9628 3037.7141 3062.8394 3075.5341 3081.4246 3230.2517 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