Gaussian 09 GINC-KIMIK2069 CBGUSER 000273582 EM64L-G09RevD.01 13-Mar-2018 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 188.1411999999999 0 1 AuxInfo=1/0/N:10,15,12,13,9,11,7,5,14,4,6,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:27O1N2NC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s2s3s7;s4;s5;s6;s9;s11s12;s1s3;s14;s7;s9;s10;s10;s10;s11;s12;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19598.inp" -scrdir="/scratch/" chk=000273582.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 000273582 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 4 4 4 5 5 6 7 7 9 9 10 10 10 11 11 12 12 13 14 15 15 15 14 6 8 8 14 24 5 6 9 7 10 11 8 16 12 17 18 19 20 13 21 13 22 23 15 25 26 27 1.2027 1.3886 1.3398 1.422 1.4312 1.0222 1.4399 1.4253 1.4277 1.3764 1.4924 1.4347 1.443 1.0847 1.3731 1.0892 1.1008 1.0984 1.1008 1.3704 1.0924 1.4263 1.0881 1.0901 1.5088 1.097 1.1033 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 14 5 5 6 4 4 7 2 2 4 5 5 8 2 2 3 4 4 12 5 5 5 18 18 19 6 6 13 9 9 13 11 11 12 1 1 3 14 14 14 25 25 26 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 14 24 24 6 9 9 7 10 10 4 11 11 8 16 16 3 7 7 12 17 17 18 19 20 19 20 20 13 21 21 13 22 22 12 23 23 3 15 15 25 26 27 26 27 27 117.9753 127.0009 114.9875 118.0116 117.8174 123.8613 118.3213 119.3504 120.2124 120.4372 122.5775 117.3454 120.0771 119.1307 120.9914 119.8779 119.9521 123.1486 116.8993 120.769 118.9318 120.2992 111.2615 112.9142 111.2605 106.8639 107.3693 106.8641 119.6904 117.903 122.4066 120.5299 120.8486 118.6215 120.6124 120.7152 118.6723 124.1993 124.0988 111.7019 112.6355 109.3985 112.6333 106.7306 108.3796 106.7315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 14 14 24 24 8 8 24 24 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 4 7 7 7 2 2 4 4 5 5 16 16 4 4 17 17 6 6 21 21 9 9 22 22 1 1 1 3 3 3 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 6 6 8 8 8 8 8 8 14 14 14 14 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 4 11 3 7 2 7 2 7 1 15 1 15 7 10 7 10 2 11 2 11 12 17 12 17 8 16 8 16 18 19 20 18 19 20 13 21 13 21 2 3 2 3 13 22 13 22 12 23 12 23 11 23 11 23 25 26 27 25 26 27 -0.0044 179.996 179.9908 0.0034 0.0555 -179.9563 -179.9501 0.0381 0.0955 -179.9146 -179.8988 0.0911 -0.0014 179.9968 179.9984 -0.0034 0.0034 -179.997 -179.9964 0.0032 179.9989 -0.0018 -0.0013 179.998 0.0005 179.9966 -179.9978 -0.0016 59.8374 179.9986 -59.8406 -120.1644 -0.0032 120.1576 179.9969 -0.004 -0.0027 179.9964 -0.0015 -179.9893 -179.9977 0.0145 -0.0011 179.999 179.9996 -0.0003 0.0003 179.9997 -179.9988 0.0006 0.0016 -179.9978 -179.9984 0.0022 118.4881 -0.0342 -118.5561 -61.5018 179.9759 61.454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5994 LenP2D= 20295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.46D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00649 0.00866 0.00910 0.01280 0.01340 0.01401 0.01494 0.01650 0.01675 0.01685 0.01737 0.01881 0.01937 0.01947 0.01969 0.02080 0.02098 0.02165 0.02188 0.02276 0.07042 0.07229 0.07260 0.07453 0.13821 0.15514 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16036 0.16156 0.21249 0.21958 0.22499 0.22646 0.23627 0.24476 0.24906 0.25000 0.25008 0.25252 0.29184 0.31576 0.33104 0.33408 0.33594 0.33689 0.33866 0.34012 0.34065 0.34531 0.34832 0.34933 0.35054 0.35301 0.35561 0.37029 0.38514 0.39063 0.39167 0.40830 0.42655 0.43231 0.43998 0.46163 0.48532 0.49325 0.51537 0.57173 0.87935 RFO step: Lambda=-2.31168237D-07. 1 2 0.00076527 0.00000097 0.00000064 0.00000027 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 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 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 2.36970 2.62491 2.53030 2.68043 2.67318 1.93268 2.73670 2.73856 2.70338 2.63345 2.86241 2.70344 2.73000 2.07360 2.64423 2.06994 2.09026 2.08372 2.09026 2.64189 2.06746 2.70135 2.07033 2.07035 2.90223 2.09046 2.07714 2.09045 2.04715 2.27801 1.99779 2.00738 2.05392 2.15457 2.07469 2.05654 2.11517 2.11148 2.15323 2.04727 2.08269 2.10082 2.09056 2.09181 2.09884 2.15471 2.02963 2.10689 2.08809 2.08820 1.94230 1.94035 1.94229 1.88360 1.86865 1.88361 2.10296 2.04652 2.13371 2.09899 2.09520 2.08900 2.10016 2.09493 2.08810 2.18502 2.14494 1.95323 1.94323 1.89251 1.94322 1.89754 1.88884 1.89757 -0.00011 3.14154 3.14155 0.00006 0.00140 -3.14029 -3.14044 0.00106 0.00069 3.14141 -3.14066 0.00007 0.00002 3.14157 -3.14157 -0.00002 0.00007 -3.14158 -3.14153 0.00000 3.14158 -0.00001 0.00000 -3.14159 -0.00006 3.14148 3.14157 -0.00007 1.04138 -3.14154 -1.04127 -2.10026 0.00001 2.10028 3.14154 -0.00007 0.00000 3.14158 0.00002 -3.14147 -3.14151 0.00017 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14159 0.00000 2.08620 -0.00061 -2.08745 -1.05455 -3.14136 1.05498 -0.00014 0.00001 -0.00005 0.00017 -0.00006 0.00000 0.00000 -0.00003 0.00005 0.00000 -0.00004 0.00005 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00005 0.00000 0.00002 -0.00007 0.00001 0.00006 0.00001 0.00003 -0.00002 -0.00004 0.00006 -0.00002 0.00003 -0.00001 0.00004 -0.00004 0.00000 -0.00002 0.00001 0.00002 -0.00004 0.00003 0.00001 0.00007 0.00000 -0.00007 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00004 0.00001 0.00005 -0.00002 0.00007 -0.00002 -0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 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 0.00000 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 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00008 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00005 0.00008 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00008 0.00008 0.00006 -0.00006 0.00005 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 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 0.00000 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 -0.00005 -0.00002 0.00002 -0.00001 0.00002 0.00005 -0.00017 0.00003 -0.00007 0.00040 -0.00012 0.00000 0.00001 -0.00009 0.00012 0.00000 -0.00016 0.00012 -0.00002 0.00000 -0.00005 0.00002 0.00006 0.00010 0.00006 -0.00003 -0.00004 0.00011 0.00001 0.00005 -0.00025 0.00002 0.00018 0.00004 0.00014 -0.00009 -0.00025 0.00035 -0.00005 0.00012 -0.00007 0.00018 -0.00018 -0.00001 -0.00011 0.00004 0.00007 -0.00017 0.00014 0.00003 0.00028 0.00001 -0.00029 0.00004 -0.00007 0.00003 0.00007 0.00014 0.00007 -0.00014 0.00000 -0.00014 -0.00003 0.00011 -0.00008 0.00000 0.00007 -0.00008 -0.00002 0.00006 -0.00004 0.00009 -0.00012 0.00003 0.00030 -0.00015 0.00044 -0.00020 -0.00020 -0.00022 0.00000 -0.00002 0.00001 0.00003 -0.00005 -0.00007 0.00016 0.00015 -0.00161 0.00189 -0.00182 0.00167 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00005 0.00000 -0.00004 0.00006 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00148 0.00164 0.00174 -0.00192 -0.00176 -0.00166 -0.00015 0.00002 -0.00009 0.00044 -0.00020 0.00000 -0.00001 -0.00008 0.00011 -0.00002 -0.00016 0.00011 -0.00002 -0.00002 -0.00006 0.00001 0.00005 0.00009 0.00005 -0.00004 -0.00004 0.00009 0.00000 0.00004 -0.00025 0.00001 0.00018 0.00003 0.00013 -0.00012 -0.00030 0.00042 -0.00006 0.00013 -0.00007 0.00020 -0.00019 -0.00001 -0.00011 0.00004 0.00007 -0.00019 0.00015 0.00004 0.00025 0.00002 -0.00027 0.00004 -0.00005 0.00001 0.00007 0.00017 0.00007 -0.00016 0.00000 -0.00016 -0.00003 0.00015 -0.00012 0.00000 0.00005 -0.00005 0.00000 0.00002 -0.00002 0.00008 -0.00019 0.00011 0.00036 -0.00021 0.00049 -0.00022 -0.00020 -0.00024 0.00000 -0.00002 0.00001 0.00003 -0.00005 -0.00007 0.00016 0.00014 -0.00159 0.00186 -0.00180 0.00165 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00005 0.00000 -0.00004 0.00006 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00143 0.00162 0.00176 -0.00193 -0.00174 -0.00161 2.36955 2.62494 2.53021 2.68086 2.67298 1.93268 2.73670 2.73849 2.70350 2.63343 2.86225 2.70355 2.72998 2.07358 2.64417 2.06995 2.09031 2.08381 2.09031 2.64185 2.06742 2.70145 2.07032 2.07040 2.90197 2.09046 2.07732 2.09047 2.04729 2.27789 1.99749 2.00780 2.05387 2.15470 2.07462 2.05673 2.11498 2.11147 2.15312 2.04731 2.08276 2.10063 2.09071 2.09184 2.09909 2.15473 2.02937 2.10693 2.08804 2.08821 1.94237 1.94052 1.94237 1.88344 1.86865 1.88344 2.10292 2.04667 2.13359 2.09899 2.09525 2.08895 2.10015 2.09495 2.08808 2.18510 2.14475 1.95333 1.94359 1.89230 1.94371 1.89731 1.88864 1.89733 -0.00011 3.14153 3.14157 0.00009 0.00134 -3.14035 -3.14029 0.00120 -0.00091 -3.13991 3.14072 0.00172 0.00002 3.14158 -3.14157 -0.00001 0.00006 -3.14158 -3.14154 0.00001 3.14158 0.00000 -0.00001 3.14159 -0.00004 3.14149 3.14158 -0.00007 1.04143 -3.14153 -1.04131 -2.10020 0.00002 2.10025 3.14155 -0.00006 0.00000 3.14157 -0.00001 -3.14150 -3.14154 0.00016 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14159 0.00000 2.08763 0.00101 -2.08570 -1.05648 3.14008 1.05338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000030 0.003980 0.000765 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.240000e-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 1 2 2 3 3 3 4 4 4 5 5 6 7 7 9 9 10 10 10 11 11 12 12 13 14 15 15 15 14 6 8 8 14 24 5 6 9 7 10 11 8 16 12 17 18 19 20 13 21 13 22 23 15 25 26 27 1.254 1.389 1.339 1.4184 1.4146 1.0227 1.4482 1.4492 1.4306 1.3936 1.5147 1.4306 1.4447 1.0973 1.3993 1.0954 1.1061 1.1027 1.1061 1.398 1.0941 1.4295 1.0956 1.0956 1.5358 1.1062 1.0992 1.1062 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 8 8 14 5 5 6 4 4 7 2 2 4 5 5 8 2 2 3 4 4 12 5 5 5 18 18 19 6 6 13 9 9 13 11 11 12 1 1 3 14 14 14 25 25 26 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 14 24 24 6 9 9 7 10 10 4 11 11 8 16 16 3 7 7 12 17 17 18 19 20 19 20 20 13 21 21 13 22 22 12 23 23 3 15 15 25 26 27 26 27 27 117.2932 130.5206 114.4652 115.0142 117.6812 123.4479 118.8708 117.8309 121.1904 120.9787 123.3709 117.3 119.3291 120.3681 119.7803 119.8516 120.2548 123.4557 116.2895 120.716 119.6388 119.6452 111.2854 111.174 111.2853 107.9224 107.0658 107.9227 120.4907 117.2569 122.2524 120.2632 120.0459 119.6909 120.3301 120.0306 119.6393 125.1923 122.8961 111.9116 111.3388 108.4326 111.3382 108.7209 108.2227 108.7227 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 6 6 14 14 24 24 8 8 24 24 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 4 7 7 7 2 2 4 4 5 5 16 16 4 4 17 17 6 6 21 21 9 9 22 22 1 1 1 3 3 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 6 6 8 8 8 8 8 8 14 14 14 14 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 4 11 3 7 2 7 2 7 1 15 1 15 7 10 7 10 2 11 2 11 12 17 12 17 8 16 8 16 18 19 20 18 19 20 13 21 13 21 2 3 2 3 13 22 13 22 12 23 12 23 11 23 11 23 25 26 27 25 26 -0.0061 179.9972 179.9978 0.0034 0.08 -179.9252 -179.9341 0.0606 0.0393 -180.0103 180.0535 0.0039 0.001 179.9985 -179.9985 -0.001 0.004 -179.9994 -179.9965 0.0001 179.9993 -0.0004 -0.0002 180.0001 -0.0035 179.9934 179.999 -0.0041 59.6667 -179.9968 -59.6601 -120.3358 0.0006 120.3373 179.9969 -0.004 0.0001 179.9992 0.0014 -179.9932 -179.9955 0.0099 0.0001 -179.9996 179.9998 0.0001 -0.0001 179.9997 -179.9993 0.0005 0.0001 -179.9997 179.9998 0.0 119.5306 -0.0349 -119.6023 -60.4211 180.0134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 AuxInfo=1/0/N:10,15,12,13,9,11,7,5,14,4,6,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:27O1N2NC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s2s3s7;s4;s5;s6;s9;s11s12;s1s3;s14;s7;s9;s10;s10;s10;s11;s12;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.798815 0.000000 2.330172 2.391589 0.000000 5.255578 2.467983 4.205778 0.000000 5.339992 2.846779 3.701406 1.439862 0.000000 4.121519 1.388552 3.652380 1.425329 2.453606 0.000000 4.385036 2.447802 2.441520 2.431105 1.376353 2.780288 0.000000 2.966324 1.339825 1.422003 2.784563 2.431098 2.338507 1.442995 0.000000 6.537159 3.743542 5.631110 1.427714 2.530294 2.449645 3.762627 4.209205 0.000000 6.768019 4.339213 4.931657 2.542304 1.492448 3.828972 2.490577 3.811159 2.988188 0.000000 4.655730 2.411769 4.803216 2.477820 3.775782 1.434696 4.214839 3.633376 2.821718 5.019617 0.000000 6.853622 4.194879 6.390105 2.435108 3.773898 2.807380 4.865136 4.997865 1.373147 4.361163 2.429616 0.000000 6.026020 3.666683 6.037369 2.828102 4.266541 2.425664 5.047774 4.762682 2.431025 5.218556 1.370357 1.426350 0.000000 1.202708 2.952314 1.431165 5.219137 4.975558 4.340089 3.811185 2.553411 6.602112 6.292746 5.188282 7.147127 6.529751 0.000000 2.399544 4.427218 2.433479 6.577214 6.132287 5.807033 4.838741 3.812161 7.987858 7.311183 6.696611 8.612017 8.034903 1.508840 0.000000 4.883807 3.410190 2.647027 3.427305 2.146682 3.863955 1.084664 2.195020 4.668206 2.714493 5.298125 5.854313 6.118005 4.076926 4.801804 0.000000 7.427537 4.633058 6.273595 2.174661 2.767519 3.434557 4.131151 4.874511 1.089157 2.634291 3.910864 2.140298 3.422315 7.371438 8.686610 4.866370 0.000000 7.351486 4.849834 5.608077 2.856966 2.151893 4.190277 3.222776 4.452654 2.967497 1.100794 5.240345 4.279650 5.266667 6.934278 7.982451 3.481344 2.426706 0.000000 7.005179 4.869838 4.933475 3.476201 2.170373 4.623772 2.623215 4.062479 4.076056 1.098429 5.918012 5.447187 6.242140 6.354805 7.179873 2.382331 3.716137 1.766306 0.000000 7.350624 4.849795 5.608081 2.856974 2.151883 4.190246 3.222728 4.452595 2.967569 1.100796 5.240305 4.279699 5.266660 6.934053 7.982833 3.481261 2.426867 1.773974 1.766310 0.000000 4.185071 2.597623 4.864301 3.451353 4.624957 2.172255 4.813883 3.933679 3.913735 5.964955 1.092433 3.437424 2.162377 4.938664 6.428589 5.868793 5.002886 6.229337 6.794288 6.229268 0.000000 7.921604 5.282114 7.469100 3.428229 4.670627 3.895136 5.850429 6.069665 2.145145 5.017598 3.399123 1.088064 2.169148 8.234428 9.700065 6.797380 2.480580 4.804544 6.115889 4.804623 4.320929 0.000000 6.656554 4.552444 6.943872 3.917765 5.356541 3.424260 6.114186 5.734485 3.403287 6.278538 2.142937 2.171362 1.090093 7.294072 8.802138 7.189926 4.302981 6.278527 7.315688 6.278510 2.512651 2.470583 0.000000 3.208319 3.274382 1.022215 4.706734 3.903968 4.410380 2.532419 2.072456 6.124656 4.902424 5.666322 7.031182 6.832708 2.113602 2.519185 2.294390 6.627311 5.613954 4.676721 5.614199 5.821436 8.087854 7.789243 0.000000 3.125175 4.874295 2.749812 6.865116 6.295312 6.213248 4.972785 4.119577 8.279096 7.372438 7.181262 8.981641 8.489164 2.180405 1.097029 4.794559 8.912543 8.150524 7.146503 7.955184 6.984537 10.062662 9.294222 2.582987 0.000000 2.549953 5.059582 3.376472 7.363838 7.060415 6.445991 5.816625 4.668782 8.744208 8.304826 7.161488 9.244206 8.526858 2.144712 1.103333 5.863169 9.513751 8.957713 8.231195 8.957986 6.734968 10.327831 9.198390 3.600500 1.765698 0.000000 3.125494 4.872448 2.749424 6.863437 6.294266 6.211237 4.972168 4.118506 8.277224 7.371729 7.178862 8.979405 8.486699 2.180385 1.097039 4.794721 8.910876 7.953704 7.146306 8.150347 6.981999 10.060362 9.291581 2.583344 1.779301 1.765716 0.000000 1.1671401 0.3739765 0.2842387 -9.93607 -9.93167 -9.91448 -9.91403 -9.90557 -9.90385 -9.90326 -9.90157 -9.89997 -9.89697 -0.97873 -0.88639 -0.83565 -0.77479 -0.75350 -0.69672 -0.67643 -0.66556 -0.65249 -0.58586 -0.57626 -0.54144 -0.51644 -0.49493 -0.46677 -0.45674 -0.43206 -0.41559 -0.41335 -0.40469 -0.39463 -0.38455 -0.38214 -0.36507 -0.36208 -0.35370 -0.34768 -0.34186 -0.33654 -0.31261 -0.31065 -0.30549 -0.26279 -0.25886 -0.22097 -0.21586 -0.19672 -0.17926 -0.07508 -0.04770 -0.01670 -0.00159 0.04506 0.05281 0.08430 0.09403 0.10748 0.11236 0.13385 0.13751 0.13849 0.13998 0.14406 0.15698 0.15803 0.16295 0.17710 0.18545 0.18703 0.19716 0.21392 0.21637 0.23226 0.23480 0.24591 0.24882 0.26127 0.26528 0.27041 0.28066 0.28979 0.29390 0.30065 0.30477 0.32083 0.33048 0.33452 0.33956 0.34921 0.36332 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6.704350 3.775528 5.645259 1.430568 2.535275 2.479649 3.771215 4.227315 0.000000 6.917851 4.403144 4.962129 2.581423 1.514723 3.885331 2.531679 3.861119 3.022874 0.000000 4.810915 2.408085 4.799447 2.485510 3.790360 1.430597 4.203039 3.623326 2.840665 5.066107 0.000000 7.037897 4.233394 6.420099 2.459550 3.805089 2.845778 4.891567 5.028292 1.399266 4.422047 2.452818 0.000000 6.208939 3.696049 6.063150 2.850407 4.297437 2.455747 5.064793 4.784312 2.453066 5.278779 1.398027 1.429494 0.000000 1.253992 3.013241 1.414586 5.280604 5.017304 4.399344 3.805808 2.572988 6.672076 6.334509 5.269507 7.245120 6.637211 0.000000 2.454202 4.504031 2.445643 6.630951 6.150183 5.876109 4.815221 3.837891 8.049959 7.310837 6.800879 8.715520 8.161613 1.535794 0.000000 4.944908 3.424550 2.638544 3.438479 2.159876 3.868713 1.097300 2.206623 4.684020 2.740188 5.298978 5.891179 6.146977 4.045729 4.732579 0.000000 7.600704 4.678301 6.301330 2.190022 2.782307 3.474595 4.159075 4.909110 1.095363 2.672505 3.935976 2.161943 3.444567 7.443941 8.742405 4.899116 0.000000 7.513203 4.919717 5.644349 2.901084 2.175849 4.254687 3.266385 4.506899 3.008729 1.106119 5.295632 4.345984 5.332848 6.986789 7.993537 3.512122 2.468739 0.000000 7.095471 4.898843 4.924613 3.497319 2.171823 4.651138 2.635567 4.077671 4.107980 1.102659 5.940749 5.504724 6.289813 6.337599 7.109055 2.376866 3.765357 1.786061 0.000000 7.512370 4.919721 5.644411 2.901038 2.175847 4.254643 3.266392 4.506912 3.008654 1.106119 5.295568 4.345898 5.332766 6.986497 7.993410 3.512101 2.468662 1.779078 1.786064 0.000000 4.329443 2.582040 4.855731 3.460815 4.640685 2.162680 4.797742 3.916461 3.934257 6.011093 1.094054 3.460037 2.187210 5.024567 6.551704 5.864766 5.029619 6.284647 6.812402 6.284584 0.000000 8.117127 5.328581 7.504257 3.452410 4.697486 3.941295 5.878538 6.105106 2.166410 5.068094 3.439640 1.095569 2.189790 8.340616 9.810174 6.834139 2.489609 4.858774 6.170451 4.858680 4.363856 0.000000 6.824973 4.571973 6.962933 3.945929 5.393014 3.449442 6.131400 5.750272 3.439871 6.348565 2.165146 2.189242 1.095585 7.397938 8.933406 7.219806 4.341036 6.356713 7.373109 6.356626 2.530275 2.513961 0.000000 3.226810 3.269710 1.022731 4.700165 3.899490 4.393501 2.508419 2.063843 6.120473 4.905033 5.653303 7.047084 6.847014 2.066524 2.470877 2.263983 6.635778 5.622486 4.640788 5.622888 5.807222 8.106569 7.799585 0.000000 3.178214 4.916119 2.744318 6.867631 6.259432 6.239443 4.904494 4.111077 8.286761 7.311100 7.244392 9.034494 8.570923 2.195178 1.106222 4.677859 8.910696 8.101025 7.015419 7.901820 7.072860 10.119372 9.383813 2.516537 0.000000 2.564424 5.138899 3.370592 7.430945 7.086441 6.527909 5.793491 4.689083 8.824832 8.313788 7.288581 9.369937 8.678993 2.152757 1.099173 5.793513 9.586492 8.979988 8.165371 8.979610 6.884677 10.464056 9.357970 3.543659 1.792326 0.000000 3.178574 4.915741 2.744491 6.867924 6.260222 6.239242 4.905402 4.111316 8.287030 7.312266 7.243815 9.034420 8.570469 2.195166 1.106216 4.679315 8.911222 7.902886 7.016919 8.102190 7.071929 10.119326 9.383158 2.516891 1.792424 1.792342 0.000000 1.1522223 0.3646143 0.2779482 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5978 LenP2D= 20194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.58D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -648.059178826047 -647.986501581625 0.072677244422 -648.255591307385 -0.269089725760 -648.302080957999 -0.046489650614 -648.368088465536 -0.066007507537 -648.370568835939 -0.002480370403 -648.371220619390 -0.000651783450 -648.371307353030 -0.000086733640 -648.371316900311 -0.000009547281 -648.371320052319 -0.000003152008 -648.371320164440 -0.000000112121 -648.371320280986 -0.000000116547 -648.371320365176 -0.000000084190 -648.371320381301 -0.000000016126 -648.371320383202 -0.000000001901 -648.371320383243 -0.000000000041 -648.371320383261 -0.000000000018 -648.371320383 17 6.457433403407e+02 -3.335620479999e+03 1.128741957289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20584583e-01 2.09353174e+00 -1.38471020e-03 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.017055388 -0.073705093 0.000102841 -0.001506364 -0.001705845 -0.000005700 0.006240577 -0.005409856 -0.000002593 0.004913671 0.002751294 0.000000391 0.007989373 0.002330418 -0.000004115 -0.012779982 -0.008984696 0.000002046 -0.010728162 -0.011421821 0.000004060 -0.002881762 -0.000112183 0.000001329 -0.006216414 0.018469555 0.000013358 0.006339050 0.010254382 0.000004015 -0.021304361 0.003342023 0.000009088 0.008705348 -0.014953547 -0.000012995 0.019697555 -0.004277833 -0.000010315 -0.007505324 0.071400585 -0.000069101 -0.018129121 -0.003796018 -0.000030341 -0.003095897 0.007362388 0.000006283 0.003338447 0.002821489 0.000000837 0.003333376 0.000078842 -0.002249639 -0.003901273 0.000953480 0.000002248 0.003334811 0.000075564 0.002246074 -0.001622811 0.000171268 0.000000288 0.005252597 0.000721692 -0.000001234 0.001020067 -0.003881920 -0.000002957 -0.002165859 -0.001428949 -0.000016484 0.000921937 0.004741241 0.004333182 0.002763372 -0.000526281 0.000007500 0.000931762 0.004729824 -0.004328066 0.073705093 0.013083726 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -648.379057319018 -648.379064168329 -0.000006849310 -648.379060336099 0.000003832230 -648.379065054353 -0.000004718253 -648.379065154910 -0.000000100558 -648.379065159215 -0.000000004304 -648.379065159645 -0.000000000430 -648.379065159675 -0.000000000030 -648.379065159698 -0.000000000023 -648.379065160 9 6.451895508050e+02 -3.318366414381e+03 1.120373992777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 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 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 -18.735918 -14.043240 -13.988619 -10.008128 -9.984930 -9.941067 -9.938638 -9.920917 -9.920255 -9.911403 -9.910133 -9.909470 -9.907879 -9.905076 -9.901596 -0.950634 -0.889171 -0.840201 -0.773011 -0.751046 -0.697388 -0.674406 -0.663904 -0.653027 -0.591206 -0.577285 -0.542166 -0.516472 -0.498956 -0.466937 -0.457244 -0.428096 -0.414058 -0.409468 -0.406263 -0.393116 -0.385558 -0.380850 -0.367221 -0.364309 -0.353889 -0.348543 -0.342195 -0.335119 -0.314990 -0.308289 -0.304666 -0.265106 -0.258318 -0.217570 -0.216080 -0.199131 -0.183810 -0.081425 -0.053650 -0.022735 -0.007742 0.040167 0.047009 0.080272 0.089699 0.104249 0.107818 0.127786 0.129938 0.133048 0.138001 0.141274 0.152385 0.155312 0.158516 0.174437 0.177510 0.179522 0.194553 0.211085 0.215053 0.228593 0.233343 0.238932 0.250047 0.255978 0.258980 0.268514 0.274409 0.288929 0.290032 0.293610 0.303126 0.314551 0.327207 0.330637 0.338607 0.343064 0.359859 0.362887 0.368211 0.371068 0.379170 0.381883 0.400030 0.403718 0.404265 0.412474 0.414839 0.434301 0.454313 0.458686 0.465310 0.479002 0.512225 0.518984 0.523466 0.529326 0.560559 0.590233 0.598055 0.604512 0.619101 0.622845 0.631418 0.649391 0.678008 0.688974 0.707553 0.747535 0.768794 0.781846 0.795425 0.808127 0.832877 0.863789 0.866933 0.910567 0.941752 0.946275 0.960832 0.970654 0.986614 0.997137 1.027082 1.047918 1.059349 1.063712 1.070012 1.098492 1.127141 1.149132 1.166590 1.195766 1.211722 1.242378 1.276628 1.332900 1.355269 1.414999 1.473887 1.533394 1.665390 22.285181 22.409115 22.474665 22.532297 22.576926 22.606192 22.610063 22.619743 22.680864 22.686215 22.750300 22.780115 31.490766 31.577720 41.544209 29.117108 22.044449 22.044852 15.959183 15.956432 15.953780 15.955439 15.952836 15.953236 15.954232 15.955715 15.955878 15.955648 15.954936 15.954072 2.470130 1.992113 1.956296 1.609647 1.560526 1.614259 1.627166 1.614520 1.480162 1.592370 1.558431 1.596584 1.480210 1.526415 1.322442 1.469515 1.406447 1.385576 1.076108 1.430502 0.934386 1.272583 1.345680 1.085174 1.263608 1.426547 1.302361 2.127222 1.159307 1.488647 1.438989 1.404902 1.203046 1.518702 2.022930 1.314316 1.545622 2.303539 1.575321 1.620347 1.755635 1.765599 1.220538 1.800584 1.136478 1.310112 1.196864 1.153091 1.413658 1.930665 1.196452 1.166564 1.132477 1.251448 1.118584 0.921503 1.487350 1.195359 1.730844 1.494134 1.582780 1.793048 1.147913 1.337367 1.431548 1.186524 1.441068 1.405271 1.278052 1.618740 1.270167 1.464251 1.819245 1.567834 1.543932 1.894163 1.307651 1.377398 1.779169 1.467041 2.184935 2.399842 1.975225 1.797439 2.105219 2.064067 1.527891 2.104329 1.501042 2.242621 2.147527 1.441626 2.442376 1.972297 1.539899 2.472409 3.262541 1.632607 2.616046 2.941310 2.233202 2.040837 2.133421 2.468963 2.062161 3.230721 2.396055 2.904666 2.064154 2.498322 2.333146 2.071530 2.637293 2.585114 2.257688 2.929951 2.672631 2.931113 2.856059 2.831828 2.886746 2.835956 2.844213 2.959131 2.871250 2.837355 2.534239 2.527705 2.686700 2.830322 2.692401 2.619461 2.743875 2.758717 2.887087 2.847629 2.605965 2.697725 2.855619 2.729309 3.800277 2.946037 4.147325 5.071877 57.411098 57.405575 57.408545 57.407929 57.400962 57.387452 57.409494 57.389654 57.402613 57.399129 57.393446 57.379323 80.072378 80.069334 105.846665 6.451895508050D+02 PT826.500S 2018-03-13T05:02:53.000+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 O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.143957 0.017768 -0.454242 0.244643 0.455765 -0.067146 -0.580365 0.176863 -0.376444 -0.833515 -0.313246 -0.266938 -0.220128 0.212140 -0.827753 0.228981 0.242228 0.239532 0.232768 0.239543 0.274608 0.230303 0.233882 0.310404 0.239717 0.264847 0.239745 0.00000 -9.94107 -9.93864 -9.92092 -9.92026 -9.91140 -9.91013 -9.90947 -9.90788 -9.90508 -9.90160 -0.95063 -0.88917 -0.84020 -0.77301 -0.75105 -0.69739 -0.67441 -0.66390 -0.65303 -0.59121 -0.57728 -0.54217 -0.51647 -0.49896 -0.46694 -0.45724 -0.42810 -0.41406 -0.40947 -0.40626 -0.39312 -0.38556 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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 1.13255 0.85914 0.98072 0.85318 1.33373 1.04670 0.98820 0.41971 0.21240 0.36385 1.15971 0.83028 0.88485 0.76143 0.97521 1.09852 0.86330 -0.01973 0.14362 0.27882 1.15918 0.83107 0.82509 0.75710 0.96659 0.98269 1.16398 0.12346 0.12959 0.49304 1.17431 0.81380 0.74988 0.47686 0.92002 0.90672 0.79221 -0.14920 -0.15916 0.21805 1.17444 0.81391 0.76125 0.36598 0.92508 0.90826 0.73138 -0.10910 -0.20023 0.19887 1.17438 0.81381 0.76526 0.40020 0.86167 0.93968 0.77664 0.08341 0.02054 0.22281 1.17431 0.81402 0.74449 0.56761 0.92739 0.90551 0.80542 0.14728 0.20906 0.27738 1.17437 0.81414 0.77573 0.25133 0.83342 0.92293 0.80080 -0.07487 0.12424 0.19003 1.17436 0.81400 0.75061 0.56723 0.91570 0.94050 0.76172 0.07157 0.12303 0.25905 1.17418 0.81430 0.72203 0.73656 0.92686 0.88190 0.92818 0.23188 0.17791 0.22133 1.17440 0.81401 0.75636 0.54583 0.93267 0.93132 0.74481 0.01038 0.17100 0.22749 1.17441 0.81412 0.75343 0.53872 0.93918 0.91219 0.75431 0.15774 -0.03029 0.24682 1.17442 0.81414 0.75601 0.54185 0.92384 0.93149 0.74688 -0.00158 0.09291 0.24689 1.17459 0.81421 0.79418 0.24958 0.88582 0.84929 0.72879 0.08608 0.05519 0.16126 1.17420 0.81429 0.72485 0.72707 0.87612 0.93759 0.92207 0.17069 0.25815 0.20205 0.51534 0.26586 0.51773 0.24465 0.50672 0.25418 0.51131 0.25895 0.50672 0.25418 0.51125 0.21518 0.51598 0.25689 0.51549 0.25307 0.49909 0.18628 0.50541 0.26047 0.50519 0.22521 0.50541 0.26047 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 O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.190178 0.023984 -0.431764 0.256507 0.430155 -0.058407 -0.572483 0.187887 -0.377786 -0.815112 -0.308271 -0.260621 -0.226851 0.201021 -0.807055 0.218799 0.237625 0.239096 0.229743 0.239100 0.273576 0.227130 0.231439 0.314635 0.234123 0.269592 0.234114 0.00000 3.09814753e-01 2.25683282e+00 -6.49094209e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7875 5.7363 -0.0016 5.7901 -70.1295 -82.2228 -91.5350 -13.4873 0.0060 0.0169 11.1663 -0.9271 -10.2392 -13.4873 0.0060 0.0169 -13.1821 5.2700 -0.0563 32.1855 33.8192 -0.0474 -7.3473 -1.8556 -0.0413 -0.0120 -3291.3500 -1196.2050 -109.4246 -133.0657 0.5033 -83.0922 -0.1360 0.5724 -0.2934 -827.4709 -669.5134 -244.7710 0.0607 0.1850 8.8969 0 -648.3790652 8.202E-9 5.928E-5 8.3018617,-0.6892577,-7.612604,-10.0274422,0.0044526,0.0125935 C01 [X(C12H12N2O1)] 0.3098148 2.2568328 -0.0006491 @ -0.000054902 0.000132590 -0.000037323 -0.000002898 0.000082821 -0.000001750 -0.000286919 0.000015100 -0.000022420 -0.000034029 0.000032772 0.000000390 -0.000026769 -0.000018859 0.000000762 0.000029546 0.000035625 -0.000000385 -0.000034836 0.000062593 -0.000000412 0.000199630 -0.000125202 -0.000001338 0.000053467 -0.000058475 -0.000000156 -0.000021704 -0.000118004 -0.000000020 -0.000009613 -0.000043903 0.000000141 0.000018812 0.000061913 0.000000042 -0.000045431 -0.000037313 0.000000056 0.000045190 -0.000089392 0.000100708 0.000200563 0.000011990 -0.000031597 -0.000003749 -0.000002391 -0.000000558 -0.000000008 0.000003578 -0.000000030 0.000012179 0.000013378 -0.000016847 0.000003330 0.000037916 0.000000037 0.000012335 0.000013335 0.000016679 0.000016460 -0.000000860 0.000000010 0.000000758 -0.000016342 -0.000000054 0.000007677 -0.000018436 -0.000000043 0.000052459 0.000021690 -0.000003407 -0.000039149 0.000017042 -0.000005735 -0.000042073 -0.000035085 -0.000001577 -0.000050326 0.000021919 0.000004828 188.1411999999999 AuxInfo=1/0/N:10,15,12,13,9,11,7,5,14,4,6,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:27O1N2NC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s2s3s7;s4;s5;s6;s9;s11s12;s1s3;s14;s7;s9;s10;s10;s10;s11;s12;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000273582 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:10,15,12,13,9,11,7,5,14,4,6,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:27O1N2NC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s2s3s7;s4;s5;s6;s9;s11s12;s1s3;s14;s7;s9;s10;s10;s10;s11;s12;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5418.inp" -scrdir="/scratch/" chk=000273582-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000273582 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000276 0.000058 0.004587 0.000961 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.134241e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 904.4237946829 174 408 174 53 53 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 27 27 27 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 0 188.1411999999999 AuxInfo=1/0/N:10,15,12,13,9,11,7,5,14,4,6,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:27O1N2NC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s2s3s7;s4;s5;s6;s9;s11s12;s1s3;s14;s7;s9;s10;s10;s10;s11;s12;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.930925 0.000000 2.370275 2.391363 0.000000 5.412479 2.498818 4.217016 0.000000 5.481341 2.888597 3.719538 1.448200 0.000000 4.263894 1.389044 3.645405 1.449186 2.479383 0.000000 4.469380 2.452074 2.431888 2.433866 1.393561 2.772492 0.000000 3.059335 1.338977 1.418420 2.800232 2.462641 2.329805 1.444652 0.000000 6.704350 3.775527 5.645259 1.430568 2.535275 2.479650 3.771215 4.227315 0.000000 6.917851 4.403144 4.962130 2.581424 1.514723 3.885332 2.531680 3.861119 3.022874 0.000000 4.810915 2.408085 4.799447 2.485510 3.790360 1.430597 4.203038 3.623326 2.840666 5.066107 0.000000 7.037897 4.233395 6.420100 2.459550 3.805089 2.845779 4.891567 5.028292 1.399266 4.422048 2.452819 0.000000 6.208939 3.696049 6.063150 2.850407 4.297436 2.455747 5.064793 4.784312 2.453067 5.278779 1.398027 1.429495 0.000000 1.253992 3.013242 1.414586 5.280605 5.017304 4.399344 3.805808 2.572989 6.672076 6.334509 5.269507 7.245121 6.637211 0.000000 2.454202 4.504031 2.445643 6.630951 6.150184 5.876109 4.815222 3.837892 8.049960 7.310838 6.800880 8.715521 8.161613 1.535794 0.000000 4.944908 3.424550 2.638544 3.438479 2.159877 3.868713 1.097300 2.206623 4.684020 2.740189 5.298978 5.891180 6.146977 4.045730 4.732579 0.000000 7.600703 4.678301 6.301330 2.190021 2.782307 3.474596 4.159074 4.909110 1.095363 2.672505 3.935976 2.161944 3.444567 7.443941 8.742405 4.899116 0.000000 7.513203 4.919716 5.644349 2.901083 2.175849 4.254687 3.266385 4.506898 3.008728 1.106118 5.295631 4.345984 5.332847 6.986788 7.993537 3.512122 2.468738 0.000000 7.095471 4.898842 4.924613 3.497319 2.171823 4.651138 2.635567 4.077671 4.107979 1.102659 5.940749 5.504724 6.289813 6.337599 7.109055 2.376866 3.765356 1.786061 0.000000 7.512369 4.919721 5.644411 2.901038 2.175847 4.254643 3.266392 4.506911 3.008653 1.106120 5.295568 4.345897 5.332766 6.986497 7.993410 3.512101 2.468662 1.779078 1.786065 0.000000 4.329443 2.582040 4.855731 3.460814 4.640685 2.162679 4.797741 3.916461 3.934257 6.011093 1.094054 3.460037 2.187210 5.024568 6.551704 5.864766 5.029618 6.284646 6.812402 6.284583 0.000000 8.117127 5.328580 7.504257 3.452409 4.697485 3.941294 5.878537 6.105106 2.166410 5.068094 3.439640 1.095568 2.189790 8.340616 9.810174 6.834139 2.489609 4.858774 6.170451 4.858680 4.363856 0.000000 6.824973 4.571972 6.962933 3.945928 5.393013 3.449442 6.131399 5.750272 3.439870 6.348565 2.165146 2.189242 1.095584 7.397938 8.933406 7.219806 4.341036 6.356713 7.373109 6.356625 2.530274 2.513960 0.000000 3.226810 3.269710 1.022731 4.700165 3.899490 4.393501 2.508420 2.063844 6.120473 4.905034 5.653303 7.047084 6.847015 2.066524 2.470877 2.263983 6.635778 5.622486 4.640788 5.622888 5.807222 8.106569 7.799585 0.000000 3.178213 4.916120 2.744317 6.867631 6.259432 6.239443 4.904494 4.111078 8.286761 7.311101 7.244392 9.034494 8.570923 2.195178 1.106222 4.677859 8.910695 8.101025 7.015419 7.901819 7.072860 10.119372 9.383812 2.516537 0.000000 2.564424 5.138900 3.370592 7.430945 7.086441 6.527909 5.793491 4.689083 8.824833 8.313789 7.288581 9.369938 8.678993 2.152757 1.099173 5.793513 9.586492 8.979988 8.165371 8.979610 6.884677 10.464056 9.357970 3.543659 1.792327 0.000000 3.178573 4.915741 2.744491 6.867925 6.260222 6.239241 4.905402 4.111317 8.287030 7.312267 7.243815 9.034420 8.570469 2.195166 1.106216 4.679315 8.911222 7.902887 7.016919 8.102190 7.071929 10.119325 9.383158 2.516891 1.792425 1.792342 0.000000 C12H12N2O 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 0 188.1411999999999 AuxInfo=1/0/N:10,15,12,13,9,11,7,5,14,4,6,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:27O1N2NC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s2s3s7;s4;s5;s6;s9;s11s12;s1s3;s14;s7;s9;s10;s10;s10;s11;s12;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1522223 0.3646142 0.2779481 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= 6555 NPrTT= 33762 LenC2= 5978 LenP2D= 20194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.58D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -648.072248542023 -647.934932724909 0.137315817114 -648.254308665324 -0.319375940415 -648.292437875914 -0.038129210590 -648.374051195521 -0.081613319607 -648.378313488485 -0.004262292965 -648.378975670282 -0.000662181797 -648.379052029529 -0.000076359247 -648.379057226729 -0.000005197200 -648.379080497539 -0.000023270810 -648.379080014216 0.000000483323 -648.379080792622 -0.000000778406 -648.379080851534 -0.000000058912 -648.379080867054 -0.000000015520 -648.379080868623 -0.000000001569 -648.379080868677 -0.000000000054 -648.379080868685 -0.000000000008 -648.379080868675 0.000000000010 -648.379080869 18 6.451894999189e+02 -3.318366331801e+03 1.120373956331e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595599. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.63D-15 1.19D-09 XBig12= 5.85D+02 1.53D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.63D-15 1.19D-09 XBig12= 1.43D+02 1.86D+00. 81 vectors produced by pass 2 Test12= 7.63D-15 1.19D-09 XBig12= 7.43D-01 8.65D-02. 81 vectors produced by pass 3 Test12= 7.63D-15 1.19D-09 XBig12= 2.02D-04 1.41D-03. 62 vectors produced by pass 4 Test12= 7.63D-15 1.19D-09 XBig12= 2.52D-08 2.38D-05. 10 vectors produced by pass 5 Test12= 7.63D-15 1.19D-09 XBig12= 2.76D-12 2.12D-07. 2 vectors produced by pass 6 Test12= 7.63D-15 1.19D-09 XBig12= 9.64D-16 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 398 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.378 15.205 167.705 0.010 0.005 67.431 437.994 38.348 363.475 0.025 0.038 103.863 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1207.600S 2018-03-13T05:08:01.000+01:00 -18.73592 -14.04324 -13.98862 -10.00813 -9.98493 -9.94107 -9.93864 -9.92092 -9.92026 -9.91140 -9.91013 -9.90947 -9.90788 -9.90508 -9.90160 -0.95063 -0.88917 -0.84020 -0.77301 -0.75105 -0.69739 -0.67441 -0.66390 -0.65303 -0.59121 -0.57729 -0.54217 -0.51647 -0.49896 -0.46694 -0.45725 -0.42810 -0.41406 -0.40947 -0.40626 -0.39312 -0.38556 -0.38085 -0.36722 -0.36431 -0.35389 -0.34854 -0.34219 -0.33512 -0.31499 -0.30829 -0.30467 -0.26511 -0.25832 -0.21757 -0.21608 -0.19913 -0.18381 -0.08143 -0.05365 -0.02273 -0.00774 0.04017 0.04701 0.08027 0.08970 0.10425 0.10782 0.12778 0.12994 0.13305 0.13800 0.14127 0.15238 0.15531 0.15852 0.17443 0.17751 0.17952 0.19455 0.21109 0.21505 0.22860 0.23334 0.23893 0.25005 0.25598 0.25898 0.26851 0.27441 0.28893 0.29003 0.29361 0.30312 0.31455 0.32721 0.33064 0.33861 0.34306 0.35986 0.36289 0.36821 0.37107 0.37917 0.38189 0.40004 0.40372 0.40427 0.41247 0.41484 0.43430 0.45432 0.45869 0.46531 0.47900 0.51222 0.51898 0.52346 0.52933 0.56056 0.59024 0.59806 0.60450 0.61910 0.62285 0.63142 0.64939 0.67801 0.68897 0.70755 0.74753 0.76879 0.78184 0.79542 0.80812 0.83288 0.86379 0.86693 0.91056 0.94175 0.94627 0.96083 0.97065 0.98660 0.99714 1.02707 1.04792 1.05935 1.06371 1.07001 1.09849 1.12714 1.14913 1.16659 1.19576 1.21172 1.24238 1.27663 1.33289 1.35527 1.41499 1.47389 1.53339 1.66541 22.28518 22.40912 22.47467 22.53230 22.57693 22.60619 22.61006 22.61974 22.68086 22.68621 22.75030 22.78011 31.49077 31.57772 41.54421 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 O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.190189 0.023966 -0.431780 0.256469 0.430172 -0.058382 -0.572494 0.187889 -0.377784 -0.815116 -0.308273 -0.260622 -0.226844 0.201058 -0.807058 0.218798 0.237629 0.239103 0.229738 0.239106 0.273575 0.227132 0.231438 0.314639 0.234123 0.269593 0.234114 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 C C C C C C C C C C C C -0.190189 0.023966 -0.117140 0.256469 0.430172 -0.058382 -0.353696 0.187889 -0.140155 -0.107168 -0.034698 -0.033490 0.004593 0.201058 -0.069229 0.00000 -3.51118780e-01 2.25079664e+00 1.52345931e-03 2.35377739e+02 1.52045434e+01 1.67704572e+02 9.95230643e-03 5.30435330e-03 6.74310849e+01 -64.1845 -8.1730 -0.0006 0.0005 0.0007 5.1196 8.6044 16.9067 59.5900 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 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 -64.1315 16.8718 59.5458 104.3322 122.2012 151.8855 168.0616 218.2026 261.5214 271.3080 300.6444 315.2239 421.4987 469.1352 482.0439 515.6394 531.0079 535.4810 566.9081 586.7189 594.4634 631.0976 691.0811 702.4432 759.9590 771.7661 789.7565 847.6052 863.7833 880.9142 912.9438 940.4998 964.0348 989.4697 996.2327 1017.7330 1027.6527 1031.5733 1044.8272 1067.6153 1129.3557 1171.2276 1195.1037 1213.1662 1256.3924 1289.4779 1298.2622 1369.9696 1372.2962 1395.4454 1404.3469 1416.6124 1444.6164 1458.2568 1466.7954 1467.9051 1479.4897 1485.5595 1517.1397 1563.8687 1608.8523 1620.7658 1664.7730 2979.9809 2983.7418 3058.0506 3069.5632 3092.4012 3114.1800 3128.4723 3136.0713 3140.9025 3158.0337 3173.2274 3530.8326 1.0449 6.7898 3.6889 5.2842 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