Gaussian 09 GINC-KIMIK2032 CBGUSER 000210797 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.17599999999987 0 1 AuxInfo=1/0/N:15,14,17,16,13,11,18,19,8,7,6,10,12,9,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,19.1/rA:31O1NN2N2N2C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s2s3;s6;s1s2;s4s9;s6;s3s5s10;s8;s7;s8;s11;s13s16;s4;s5s18;s11;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21359.inp" -scrdir="/scratch/" chk=000210797.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210797 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 16 14 14 14 14 12 12 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 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 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 2 2 0 0 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 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 R30 R31 R32 R33 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 11 11 13 13 14 14 14 15 15 15 16 16 17 18 18 19 9 6 7 9 7 12 10 18 12 19 8 11 14 13 15 10 12 16 20 17 21 22 23 24 25 26 27 17 28 29 19 30 31 1.2031 1.4595 1.4163 1.461 1.3266 1.3977 1.369 1.3365 1.3862 1.3371 1.4115 1.4033 1.4906 1.4045 1.4903 1.4803 1.4293 1.3952 1.0898 1.3959 1.0899 1.1069 1.1022 1.1019 1.0984 1.1056 1.0977 1.3994 1.089 1.09 1.4349 1.0961 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 6 6 7 7 10 12 2 2 8 2 2 3 6 6 13 1 1 2 4 4 9 6 6 16 3 3 5 8 8 17 7 7 7 22 22 23 8 8 8 25 25 26 11 11 17 13 13 16 4 4 19 5 5 18 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 9 9 12 18 19 8 11 11 3 14 14 13 15 15 2 10 10 9 12 12 16 20 20 5 10 10 17 21 21 22 23 24 23 24 24 25 26 27 26 27 27 17 28 28 16 29 29 19 30 30 18 31 31 119.5338 117.8356 122.6257 119.2 117.0838 116.979 120.332 118.2531 121.4127 122.8803 118.5749 118.5445 117.9697 121.3929 120.6254 118.6624 128.7835 112.5523 117.2478 121.8535 120.8987 119.4087 120.2418 120.3449 118.0118 121.787 120.2009 120.8605 119.4647 119.6718 111.1792 111.7718 112.0795 106.8784 107.2809 107.3708 112.4098 110.1184 112.9168 107.0754 107.1989 106.7902 119.9503 119.9274 120.12 120.3855 119.7815 119.8311 121.6243 117.4408 120.9349 122.2585 116.953 120.7886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 D71 D72 7 7 9 9 6 6 9 9 6 6 7 7 12 12 7 7 18 18 10 10 19 19 12 12 2 2 11 11 2 2 8 8 2 2 2 3 3 3 6 6 15 15 6 6 6 13 13 13 1 1 2 2 4 4 9 9 6 6 20 20 8 8 21 21 11 11 28 28 4 4 30 30 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 18 18 18 18 6 6 6 6 7 7 7 7 9 9 9 9 7 7 12 12 10 10 18 18 12 12 19 19 8 8 8 8 11 11 11 11 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 8 11 8 11 3 14 3 14 1 10 1 10 2 14 5 10 9 12 19 30 3 10 18 31 13 15 13 15 16 20 16 20 22 23 24 22 23 24 17 21 17 21 25 26 27 25 26 27 4 12 4 12 3 5 3 5 17 28 17 28 16 29 16 29 13 29 13 29 5 31 5 31 100.1594 -80.374 -79.0503 100.4163 178.7348 -1.4531 -2.095 177.7172 2.3713 -178.0631 -176.8123 2.7533 -0.0132 -179.8254 -179.0718 1.1468 -179.9858 0.0855 -0.0203 179.9464 -179.782 0.003 0.062 -179.9332 -179.2793 1.9745 1.2713 -177.4749 179.3097 -1.4683 -1.2298 177.9922 -175.0139 65.6428 -54.9507 4.8065 -114.5368 124.8697 -0.5006 -179.8698 178.2557 -1.1136 -51.0966 68.1988 -172.5353 130.1903 -110.5144 8.7515 -2.0398 177.8896 178.4492 -1.6214 179.6969 -0.0798 -0.2292 179.9941 0.3958 179.8393 -178.8254 0.6181 -0.3002 -179.8025 179.0677 -0.4346 0.3579 179.8599 -179.0845 0.4175 -0.0563 179.9387 179.9781 -0.0269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8665 LenP2D= 28839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.46D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00871 0.00893 0.00906 0.01053 0.01118 0.01405 0.01525 0.01535 0.01563 0.01693 0.01752 0.01859 0.01923 0.01984 0.02028 0.02071 0.02076 0.02086 0.02098 0.02118 0.02121 0.02132 0.02299 0.04242 0.07175 0.07235 0.07386 0.07581 0.14617 0.15835 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16036 0.16065 0.20505 0.22000 0.22398 0.22524 0.24381 0.24487 0.24773 0.24990 0.24995 0.25000 0.25000 0.25000 0.25029 0.26775 0.29908 0.32939 0.33081 0.33313 0.33444 0.33481 0.33677 0.33782 0.33860 0.33904 0.34058 0.34165 0.34809 0.34832 0.34848 0.34937 0.37012 0.37295 0.39870 0.41099 0.41559 0.42182 0.44454 0.44900 0.45446 0.45768 0.46318 0.47454 0.49229 0.54686 0.56267 0.58631 0.88038 RFO step: Lambda=-3.42246989D-06. 1 2 3 0.00188887 0.00000243 0.00000000 0.00000837 0.00000814 0.00000814 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 R30 R31 R32 R33 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 A51 A52 A53 A54 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 D70 D71 D72 2.37219 2.76358 2.66076 2.74285 2.51380 2.63623 2.59345 2.56022 2.61206 2.55873 2.68404 2.66557 2.85305 2.67906 2.86401 2.80833 2.71564 2.66645 2.07043 2.66995 2.07156 2.07629 2.08700 2.08732 2.09003 2.08984 2.08362 2.67102 2.06897 2.07014 2.69808 2.06870 2.07059 2.10589 2.03486 2.14244 2.06139 2.02799 2.02889 2.09170 2.06494 2.12646 2.15796 2.06214 2.06306 2.04627 2.12092 2.11576 2.10736 2.20591 1.96992 2.05625 2.13433 2.09260 2.09257 2.08341 2.10710 2.03637 2.14080 2.10601 2.12127 2.07247 2.08941 1.88154 1.94720 1.94673 1.90650 1.91918 1.86270 1.95779 1.92396 1.93739 1.87062 1.88609 1.88519 2.08360 2.09555 2.10400 2.09603 2.09138 2.09575 2.12663 2.04260 2.11395 2.14251 2.03424 2.10644 1.74255 -1.41207 -1.39698 1.73159 3.10099 -0.04674 -0.04280 3.09266 0.04904 -3.09060 -3.09044 0.05310 0.00013 -3.13533 -3.12122 0.02623 -3.13681 0.00460 -0.00088 3.13968 -3.13474 0.00111 0.00258 -3.13942 -3.13488 0.02976 0.02021 -3.09833 3.13665 -0.02035 -0.01824 3.10794 -3.03903 1.15092 -0.93045 0.09677 -1.99646 2.20535 -0.00930 -3.14106 3.10932 -0.02244 -0.88390 1.19915 -2.99590 2.28165 -1.91848 0.16965 -0.02509 3.11668 3.11441 -0.02700 3.13058 -0.00492 -0.01120 3.13649 0.00469 3.13719 -3.12128 0.01122 -0.00348 -3.13718 3.12818 -0.00552 0.00592 3.13959 -3.12654 0.00714 -0.00284 3.13917 3.13981 -0.00136 -0.00068 0.00019 0.00057 -0.00067 -0.00020 0.00014 -0.00031 0.00006 -0.00029 0.00011 -0.00005 0.00006 -0.00023 0.00003 -0.00021 0.00010 0.00009 -0.00002 -0.00005 -0.00003 -0.00005 0.00001 0.00000 0.00000 -0.00004 0.00003 -0.00003 -0.00006 -0.00001 -0.00001 -0.00013 0.00000 0.00002 -0.00014 0.00017 -0.00002 0.00009 0.00010 -0.00001 0.00004 -0.00004 0.00000 -0.00006 0.00013 -0.00007 0.00001 0.00000 -0.00001 0.00005 -0.00018 0.00013 0.00006 -0.00008 0.00002 -0.00004 0.00008 -0.00004 0.00008 -0.00016 0.00008 -0.00003 0.00005 -0.00002 0.00013 0.00004 0.00011 -0.00015 -0.00014 0.00000 0.00006 -0.00006 0.00012 0.00000 -0.00008 -0.00004 0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00005 -0.00001 0.00006 -0.00004 -0.00002 0.00006 0.00002 0.00000 0.00003 0.00001 0.00001 -0.00003 0.00000 -0.00004 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00010 0.00000 -0.00001 0.00006 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00009 0.00015 0.00004 -0.00069 -0.00008 0.00023 -0.00023 0.00012 -0.00013 0.00012 -0.00018 -0.00008 0.00001 -0.00012 -0.00006 -0.00021 0.00009 -0.00014 -0.00011 -0.00014 -0.00013 0.00004 -0.00003 -0.00005 -0.00017 -0.00006 -0.00016 -0.00026 -0.00009 -0.00007 -0.00026 0.00004 0.00003 -0.00038 0.00044 -0.00006 0.00009 -0.00002 -0.00011 0.00004 -0.00010 0.00008 -0.00006 0.00017 -0.00011 -0.00004 0.00001 0.00003 0.00019 -0.00042 0.00040 0.00014 0.00001 -0.00015 -0.00009 0.00015 -0.00005 0.00014 -0.00018 0.00004 -0.00002 0.00012 -0.00010 0.00052 -0.00023 -0.00007 -0.00022 -0.00017 0.00015 0.00006 -0.00017 0.00028 0.00005 -0.00013 -0.00010 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00000 -0.00017 0.00018 0.00008 -0.00018 0.00010 0.00074 0.00157 0.00079 0.00162 0.00027 0.00051 0.00022 0.00045 0.00047 -0.00058 0.00052 -0.00052 0.00007 -0.00017 -0.00008 0.00001 0.00011 0.00000 0.00015 0.00010 0.00024 0.00015 0.00000 0.00010 0.00061 0.00089 -0.00024 0.00004 -0.00063 -0.00048 0.00022 0.00036 0.00015 0.00022 0.00024 0.00037 0.00045 0.00046 0.00007 0.00020 -0.00021 -0.00008 0.00018 0.00016 0.00011 0.00047 0.00045 0.00040 -0.00063 -0.00052 0.00048 0.00058 -0.00025 -0.00016 -0.00036 -0.00027 -0.00001 -0.00001 -0.00016 -0.00016 0.00013 0.00009 0.00000 -0.00005 -0.00016 -0.00011 -0.00016 -0.00011 -0.00015 -0.00026 -0.00010 -0.00021 -0.00069 0.00048 0.00146 -0.00174 -0.00029 0.00022 -0.00056 0.00011 -0.00061 0.00019 0.00002 0.00018 -0.00074 0.00016 -0.00066 0.00048 0.00019 0.00005 -0.00008 0.00002 -0.00007 -0.00001 0.00003 0.00004 -0.00001 0.00015 0.00004 0.00004 0.00003 0.00001 -0.00020 -0.00004 0.00003 -0.00029 0.00042 -0.00013 0.00037 0.00038 0.00004 0.00012 -0.00014 0.00000 -0.00020 0.00045 -0.00027 0.00010 -0.00001 -0.00008 0.00011 -0.00045 0.00034 0.00028 -0.00042 0.00013 -0.00016 0.00041 -0.00026 0.00026 -0.00056 0.00029 -0.00013 0.00023 -0.00010 0.00011 0.00051 0.00097 -0.00117 -0.00091 0.00042 0.00039 -0.00043 0.00062 -0.00007 -0.00028 -0.00026 0.00015 -0.00002 -0.00013 0.00001 0.00004 -0.00006 -0.00013 -0.00010 0.00023 -0.00017 -0.00012 0.00029 0.00117 -0.00083 0.00196 -0.00004 0.00091 -0.00254 0.00007 -0.00339 -0.00122 -0.00029 -0.00040 0.00052 -0.00081 0.00265 0.00093 0.00090 0.00032 0.00055 -0.00006 0.00057 0.00000 0.00003 0.00047 -0.00022 -0.00074 -0.00135 0.00133 0.00073 0.00092 -0.00016 -0.00112 -0.00220 0.00432 0.00538 0.00385 0.00105 0.00211 0.00058 -0.00031 -0.00091 0.00029 -0.00031 0.00225 0.00212 0.00190 0.00162 0.00149 0.00127 0.00081 0.00058 -0.00018 -0.00041 -0.00053 -0.00056 -0.00030 -0.00033 -0.00014 -0.00008 0.00095 0.00101 -0.00091 -0.00022 -0.00031 0.00038 0.00113 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-0.00013 -0.00046 0.00109 0.00076 0.00030 -0.00064 -0.00090 -0.00183 0.00447 0.00561 0.00409 0.00142 0.00256 0.00105 -0.00025 -0.00071 0.00008 -0.00038 0.00243 0.00228 0.00201 0.00209 0.00194 0.00167 0.00018 0.00006 0.00029 0.00017 -0.00079 -0.00072 -0.00066 -0.00060 -0.00015 -0.00009 0.00078 0.00085 -0.00077 -0.00013 -0.00031 0.00033 0.00097 0.00033 0.00090 0.00026 -0.00063 -0.00003 -0.00123 -0.00063 2.37159 2.76421 2.66226 2.74042 2.51343 2.63667 2.59266 2.56045 2.61132 2.55904 2.68389 2.66568 2.85232 2.67910 2.86329 2.80861 2.71591 2.66635 2.07023 2.66983 2.07136 2.07631 2.08701 2.08731 2.08985 2.08992 2.08350 2.67080 2.06891 2.07009 2.69762 2.06870 2.07065 2.10521 2.03570 2.14227 2.06185 2.02835 2.02882 2.09186 2.06469 2.12654 2.15771 2.06276 2.06268 2.04632 2.12093 2.11571 2.10759 2.20497 1.97062 2.05667 2.13392 2.09259 2.09232 2.08397 2.10678 2.03676 2.14006 2.10635 2.12112 2.07281 2.08921 1.88217 1.94748 1.94764 1.90512 1.91810 1.86327 1.95823 1.92336 1.93828 1.87060 1.88568 1.88483 2.08379 2.09553 2.10383 2.09608 2.09142 2.09565 2.12650 2.04233 2.11436 2.14241 2.03394 2.10683 1.74446 -1.41133 -1.39422 1.73317 3.10218 -0.04877 -0.04251 3.08973 0.04828 -3.09147 -3.09033 0.05310 -0.00061 -3.13285 -3.12037 0.02715 -3.13638 0.00515 -0.00079 3.14035 -3.13450 0.00129 0.00304 -3.13953 -3.13501 0.02931 0.02130 -3.09757 3.13695 -0.02099 -0.01914 3.10611 -3.03456 1.15653 -0.92636 0.09819 -1.99390 2.20639 -0.00955 3.14142 3.10940 -0.02282 -0.88147 1.20143 -2.99389 2.28374 -1.91654 0.17132 -0.02492 3.11673 3.11471 -0.02683 3.12980 -0.00564 -0.01186 3.13589 0.00454 3.13710 -3.12050 0.01207 -0.00426 -3.13731 3.12787 -0.00518 0.00689 3.13992 -3.12563 0.00740 -0.00348 3.13914 3.13858 -0.00198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000678 0.000113 0.008416 0.001889 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.601847e-06 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 R30 R31 R32 R33 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 11 11 13 13 14 14 14 15 15 15 16 16 17 18 18 19 9 6 7 9 7 12 10 18 12 19 8 11 14 13 15 10 12 16 20 17 21 22 23 24 25 26 27 17 28 29 19 30 31 1.2553 1.4624 1.408 1.4515 1.3302 1.395 1.3724 1.3548 1.3822 1.354 1.4203 1.4106 1.5098 1.4177 1.5156 1.4861 1.4371 1.411 1.0956 1.4129 1.0962 1.0987 1.1044 1.1046 1.106 1.1059 1.1026 1.4134 1.0949 1.0955 1.4278 1.0947 1.0957 -DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A51 A52 A53 A54 6 6 7 7 10 12 2 2 8 2 2 3 6 6 13 1 1 2 4 4 9 6 6 16 3 3 5 8 8 17 7 7 7 22 22 23 8 8 8 25 25 26 11 11 17 13 13 16 4 4 19 5 5 18 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 9 9 12 18 19 8 11 11 3 14 14 13 15 15 2 10 10 9 12 12 16 20 20 5 10 10 17 21 21 22 23 24 23 24 24 25 26 27 26 27 27 17 28 28 16 29 29 19 30 30 18 31 31 120.6586 116.5886 122.7527 118.109 116.1955 116.2467 119.8458 118.3124 121.8374 123.6422 118.152 118.2049 117.2425 121.52 121.224 120.7427 126.3891 112.8681 117.8147 122.2882 119.897 119.8954 119.3709 120.7278 116.6752 122.6586 120.6652 121.5397 118.7436 119.7143 107.8046 111.5663 111.5394 109.2345 109.9611 106.7251 112.1731 110.235 111.0041 107.1786 108.065 108.0133 119.3816 120.066 120.5503 120.0935 119.8273 120.0776 121.8469 117.0326 121.1205 122.7567 116.5533 120.69 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 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 D70 D71 7 7 9 9 6 6 9 9 6 6 7 7 12 12 7 7 18 18 10 10 19 19 12 12 2 2 11 11 2 2 8 8 2 2 2 3 3 3 6 6 15 15 6 6 6 13 13 13 1 1 2 2 4 4 9 9 6 6 20 20 8 8 21 21 11 11 28 28 4 4 30 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 18 18 18 6 6 6 6 7 7 7 7 9 9 9 9 7 7 12 12 10 10 18 18 12 12 19 19 8 8 8 8 11 11 11 11 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 8 11 8 11 3 14 3 14 1 10 1 10 2 14 5 10 9 12 19 30 3 10 18 31 13 15 13 15 16 20 16 20 22 23 24 22 23 24 17 21 17 21 25 26 27 25 26 27 4 12 4 12 3 5 3 5 17 28 17 28 16 29 16 29 13 29 13 29 5 31 5 99.8406 -80.9056 -80.041 99.2127 177.6736 -2.6778 -2.4523 177.1963 2.8096 -177.0786 -177.0694 3.0425 0.0073 -179.6411 -178.8329 1.5031 -179.7263 0.2633 -0.0507 179.8907 -179.6077 0.0636 0.1478 -179.8755 -179.6153 1.7052 1.158 -177.5215 179.7169 -1.166 -1.045 178.0721 -174.1237 65.9431 -53.3109 5.5443 -114.3889 126.3571 -0.5329 180.0307 178.1507 -1.2857 -50.6439 68.7062 -171.6526 130.729 -109.9209 9.7203 -1.4378 178.5724 178.4428 -1.5471 179.3692 -0.2819 -0.6414 179.7075 0.2687 179.7476 -178.8362 0.6427 -0.1995 -179.7472 179.2316 -0.3161 0.3389 179.8854 -179.1373 0.4092 -0.163 179.8612 179.8981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 0 0 240.17599999999987 AuxInfo=1/0/N:15,14,17,16,13,11,18,19,8,7,6,10,12,9,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,19.1/rA:31O1NN2N2N2C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s2s3;s6;s1s2;s4s9;s6;s3s5s10;s8;s7;s8;s11;s13s16;s4;s5s18;s11;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.295256 0.000000 4.124411 2.409535 0.000000 2.874575 3.701399 3.723876 0.000000 4.854588 4.163208 2.386418 2.849300 0.000000 2.730136 1.459545 3.720120 4.926325 5.620634 0.000000 3.591832 1.416302 1.326613 4.167290 3.597340 2.484781 0.000000 3.222905 2.490652 4.627884 5.620662 6.474987 1.411488 3.431052 0.000000 1.203130 1.460983 2.926816 2.433373 3.798117 2.501221 2.524200 3.271666 0.000000 2.422805 2.446360 2.469974 1.369045 2.440834 3.795666 2.798422 4.596591 1.480304 0.000000 3.538217 2.457354 4.453407 5.731353 6.378316 1.403297 3.240456 2.454843 3.412947 4.645799 0.000000 3.672977 2.777538 1.397667 2.445883 1.386228 4.235836 2.350004 5.113873 2.531205 1.429251 5.035306 0.000000 4.300461 3.759217 5.911976 6.909799 7.841677 2.413401 4.647237 1.404510 4.540338 5.929774 2.802064 6.469357 0.000000 4.793005 2.499469 2.423140 5.657832 4.808138 2.849186 1.490600 3.613572 3.867178 4.288922 3.310036 3.714924 4.540093 0.000000 3.355742 2.925250 4.658415 5.360003 6.228999 2.530805 3.717223 1.490344 3.367494 4.459175 3.823449 4.979826 2.515239 4.101659 0.000000 4.539242 3.738975 5.776193 6.995706 7.758974 2.416360 4.510252 2.824219 4.641451 5.964975 1.395245 6.405196 2.425512 4.307604 4.314163 0.000000 4.855834 4.242237 6.393145 7.507246 8.399422 2.782989 5.084031 2.435707 5.099212 6.506644 2.419619 7.016312 1.395936 4.830689 3.800768 1.399389 0.000000 4.206380 4.753592 4.129533 1.336460 2.427898 6.086604 4.908706 6.813563 3.651058 2.307918 6.872742 2.731919 8.142418 6.365355 6.470541 8.187116 8.747730 0.000000 5.036162 4.937667 3.591890 2.419902 1.337112 6.378064 4.671442 7.181283 4.192436 2.712139 7.149757 2.321910 8.553038 5.998812 6.847516 8.522319 9.143092 1.434853 0.000000 3.782351 2.665544 4.266985 5.580165 6.064353 2.167355 3.232341 3.439320 3.508672 4.521574 1.089813 4.809591 3.891704 3.395300 4.696048 2.161199 3.410018 6.625477 6.832118 0.000000 5.006797 4.645295 6.723132 7.605597 8.600725 3.404962 5.500300 2.160167 5.327935 6.690318 3.891826 7.254440 1.089858 5.359239 2.720427 3.409822 2.154689 8.834512 9.279040 4.981401 0.000000 5.700637 3.429961 2.529616 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2.897829 2.173678 3.836108 4.252454 4.829318 2.885535 4.353135 4.539904 1.104395 4.661699 3.796533 4.531427 6.937533 6.618125 2.807233 5.453688 1.796211 0.000000 4.994755 2.779760 3.214015 6.158725 5.531797 2.762424 2.173471 3.077453 4.164132 4.810121 3.437192 4.399183 3.913881 1.104562 3.456796 4.215110 4.412531 6.958008 6.684743 3.841036 4.587021 1.804399 1.772528 0.000000 3.788386 2.805811 3.989821 5.214923 5.594105 2.846163 3.183261 2.187557 3.394209 4.203452 4.210058 4.428864 3.355109 3.515343 1.105994 4.917268 4.569422 6.179901 6.336861 4.940128 3.614929 4.191660 4.286606 2.874450 0.000000 2.748700 3.042440 4.792905 4.689675 5.981176 2.933093 4.020449 2.163185 2.963317 4.015351 4.236845 4.787959 3.215011 4.736812 1.105896 4.856009 4.440642 5.848515 6.401831 5.001070 3.415231 5.567299 5.311063 4.282242 1.780091 0.000000 4.360280 4.020469 5.679773 6.372473 7.241354 3.468697 4.728002 2.170398 4.452988 5.534159 4.642699 6.033506 2.658762 4.906704 1.102603 4.885807 4.068791 7.476411 7.854255 5.600732 2.395111 5.703018 5.450139 4.097151 1.787529 1.786865 0.000000 5.367434 4.641986 6.549069 7.724474 8.458966 3.435116 5.338813 3.958012 5.465546 6.739430 2.176610 7.155792 3.444125 5.079243 5.473012 1.094852 2.183965 8.896542 9.215719 2.519389 4.347846 6.062312 4.321880 5.032831 5.995216 5.925632 5.961501 0.000000 5.844513 5.365163 7.516297 8.553808 9.507809 3.903002 6.198074 3.456302 6.157961 7.594943 3.433531 8.129928 2.176225 5.854795 4.731482 2.179426 1.095473 9.825065 10.244993 4.349328 2.501124 6.872990 5.437673 5.324849 5.485340 5.317882 4.746352 2.518985 0.000000 4.882100 5.739786 5.227678 2.093334 3.426547 7.004414 5.979116 7.685346 4.539663 3.303253 7.755339 3.832733 8.982965 7.464020 7.307824 9.043714 9.594849 1.094709 2.202842 7.482180 9.642751 7.703600 8.002438 8.017616 7.064197 6.560231 8.247873 9.730944 10.635454 0.000000 6.135342 5.995299 4.449440 3.417772 2.088154 7.443502 5.619541 8.254027 5.295620 3.809691 8.184114 3.309889 9.638582 6.887978 7.884905 9.580712 10.234254 2.199091 1.095707 7.796787 10.360303 6.758891 7.506932 7.594641 7.312455 7.430113 8.857357 10.251824 11.325669 2.552797 0.000000 0.9049835 0.2436326 0.2219544 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8661 LenP2D= 28795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.92D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -833.492496398015 -833.090558665855 0.401937732159 -833.609030617923 -0.518471952068 -833.694036468610 -0.085005850687 -833.798696158413 -0.104659689802 -833.821949050427 -0.023252892014 -833.824550884376 -0.002601833949 -833.825196282199 -0.000645397823 -833.825228207003 -0.000031924805 -833.825236368141 -0.000008161138 -833.825247187592 -0.000010819451 -833.825246445650 0.000000741943 -833.825247520613 -0.000001074963 -833.825247567015 -0.000000046402 -833.825247612236 -0.000000045221 -833.825247615821 -0.000000003584 -833.825247616028 -0.000000000207 -833.825247616056 -0.000000000028 -833.825247616030 0.000000000025 -833.825247616 19 8.304285625234e+02 -4.658246575466e+03 1.635424992178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02006585e+00 5.64210648e-01 7.37510911e-02 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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.024957751 -0.072792779 0.009975447 -0.003313631 0.014676409 -0.000542068 -0.009644005 0.003491836 -0.000374758 0.010393247 -0.007850085 0.001049666 0.010930310 0.013301393 -0.001483960 -0.006838786 -0.001452052 -0.002184804 -0.007107246 -0.011643240 0.001417250 -0.001266376 0.000739890 0.000672797 -0.015750106 0.066343866 -0.008489631 -0.003311020 -0.001745623 -0.000276947 -0.006271503 0.000963571 -0.001975529 0.004543394 0.002260397 -0.000460044 0.002485334 -0.000757158 0.004594371 0.006131524 0.015578367 -0.001139932 -0.008377991 -0.003927568 0.010845833 0.006350852 -0.000363165 -0.009730035 0.011649976 -0.001474787 -0.001884202 -0.014824788 0.003641091 -0.000395857 -0.007530350 -0.010792017 0.001252236 -0.003048332 0.000457872 -0.002358110 0.001212475 -0.000325402 0.003815901 -0.003268995 -0.007179950 0.000417798 0.002467161 -0.001735737 -0.000478721 0.002841079 -0.002371167 0.000525101 -0.003873487 0.003558581 0.000423220 -0.001385769 -0.000109999 0.000087035 0.004121085 0.000245978 0.000783065 0.001875336 -0.000071648 -0.003734264 0.003848574 -0.000518028 -0.000322168 0.000204475 0.000549034 -0.000093301 0.001799811 -0.000697879 0.000064611 0.072792779 0.011945683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -833.830350683414 -833.832230402448 -0.001879719033 -833.831838085419 0.000392317029 -833.832262666014 -0.000424580595 -833.832283871911 -0.000021205898 -833.832325672670 -0.000041800758 -833.832325060046 0.000000612624 -833.832325942559 -0.000000882513 -833.832326015426 -0.000000072868 -833.832326042728 -0.000000027301 -833.832326045086 -0.000000002358 -833.832326045297 -0.000000000211 -833.832326045351 -0.000000000053 -833.832326045350 0.000000000001 -833.832326045 14 8.299045108756e+02 -4.645339569332e+03 1.629282818174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.756347 -14.080336 -14.033900 -14.028713 -14.012595 -10.025840 -10.013557 -9.996634 -9.973024 -9.965605 -9.964171 -9.961086 -9.938188 -9.927135 -9.923751 -9.923182 -9.921097 -9.914497 -9.903840 -0.978978 -0.933679 -0.914818 -0.863419 -0.841948 -0.791313 -0.742414 -0.718247 -0.698349 -0.688188 -0.647911 -0.631658 -0.612174 -0.583799 -0.575375 -0.555402 -0.523264 -0.515462 -0.492674 -0.476786 -0.452708 -0.444824 -0.433071 -0.421915 -0.408200 -0.403356 -0.398367 -0.387424 -0.382947 -0.377095 -0.371837 -0.368506 -0.364243 -0.357450 -0.339366 -0.330954 -0.325631 -0.322981 -0.297755 -0.282327 -0.262485 -0.251917 -0.240517 -0.234531 -0.228206 -0.224609 -0.204207 -0.115799 -0.096846 -0.059988 -0.052982 -0.042525 -0.007784 0.068172 0.069245 0.076891 0.090211 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1.305060 1.320636 1.383331 1.426796 1.460310 1.524876 1.540627 1.742320 22.283892 22.370316 22.385668 22.430185 22.529494 22.563669 22.574378 22.586430 22.614935 22.628033 22.651185 22.654791 22.669824 22.769819 31.480450 31.508875 31.531495 31.553509 41.567221 29.116593 22.043983 22.045639 22.045551 22.044527 15.955299 15.957453 15.954162 15.952647 15.955144 15.954910 15.954864 15.955083 15.954232 15.955750 15.955944 15.954819 15.954506 15.955407 2.292761 2.038293 1.915991 2.109674 2.027747 1.598391 1.731379 1.537180 1.696987 1.587481 1.661958 1.582887 1.736065 1.791933 1.653024 1.453441 1.545622 1.515990 1.573977 1.417858 1.205152 1.294697 1.379242 1.212858 1.525302 1.287366 1.088088 1.100916 1.263510 1.467595 1.565138 1.697179 1.585124 1.232382 1.361338 1.049243 1.413174 1.397488 1.658684 1.461738 1.873759 1.738651 1.439040 1.383699 1.834480 2.374009 1.927250 1.911054 1.684732 1.472230 1.434251 2.049178 1.996058 1.407075 1.551549 1.410437 2.310218 1.243996 1.686491 2.041446 1.206188 1.177026 1.358314 1.236319 1.316540 1.450214 1.167924 1.373505 1.395992 1.392659 1.345675 1.950820 1.847547 1.547301 0.980174 1.403371 1.766382 1.303506 1.268203 1.279495 1.417679 1.322232 1.436444 1.443339 1.621485 1.384581 2.112526 1.708361 1.628437 1.652803 1.563197 1.722728 1.488201 1.698010 2.041932 2.044535 2.403119 1.743956 1.862534 1.745295 1.990486 1.899999 2.028079 2.197059 2.199194 2.320134 2.075182 2.176771 1.775395 1.852143 2.253489 2.313044 2.014990 2.064115 2.189180 1.900682 2.203836 1.938097 1.952600 2.666614 2.666875 2.254002 2.248688 2.114238 3.273557 2.089976 2.652409 2.285793 2.598104 2.037634 2.287817 2.021147 2.481288 2.081726 2.050744 2.270833 2.334409 2.086285 2.407730 2.644700 2.654596 2.655700 2.513595 2.687255 2.736451 2.885793 2.944937 2.690722 2.888384 2.722864 2.902019 2.973233 2.922253 2.739322 2.805695 2.905194 2.906412 2.659415 2.689141 2.623260 2.591958 2.587110 2.746563 2.895806 2.697747 2.856812 2.823656 2.719576 2.812730 2.852668 3.784032 3.951529 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13254 0.85911 0.97860 0.86151 1.27852 1.08087 1.01040 0.37922 0.24319 0.35869 1.15926 0.83084 0.82033 0.80739 0.97057 0.97802 1.11946 0.15518 0.06507 0.43840 1.15975 0.83026 0.89169 0.73043 0.93436 1.11428 0.89011 -0.12777 0.26195 0.28707 1.15984 0.83017 0.89933 0.76328 0.95942 1.14686 0.78979 -0.10815 0.24107 0.25530 1.15985 0.83017 0.89968 0.76435 0.94344 1.14721 0.80427 -0.08527 0.22752 0.26637 1.17434 0.81389 0.75648 0.38725 0.77857 0.85191 0.94791 -0.13763 0.18018 -0.10032 1.17452 0.81413 0.78487 0.30215 0.91279 0.84897 0.74767 0.05076 0.06095 0.19114 1.17442 0.81387 0.75926 0.40068 0.91553 0.75542 0.90078 -0.13006 0.18692 -0.13351 1.17451 0.81383 0.78818 0.25713 0.90064 0.83420 0.75790 0.11156 0.06206 0.15881 1.17431 0.81395 0.76065 0.42743 0.90088 0.88824 0.81115 -0.03765 0.10278 0.23962 1.17438 0.81402 0.75505 0.52825 0.92593 0.76596 0.92489 0.07423 0.24219 0.14184 1.17437 0.81399 0.77543 0.35521 0.88381 0.89799 0.78438 -0.01442 0.23578 0.21433 1.17440 0.81404 0.75310 0.55801 0.91099 0.76631 0.93389 0.08706 0.24635 0.15277 1.17416 0.81426 0.72632 0.71963 0.92263 0.89205 0.93246 0.18001 0.19321 0.20372 1.17417 0.81428 0.72093 0.74301 0.92986 0.93500 0.87500 0.23829 0.22885 0.16519 1.17440 0.81415 0.75454 0.53730 0.90929 0.76252 0.93646 0.01443 0.23395 0.10148 1.17443 0.81414 0.75697 0.53726 0.93932 0.75064 0.91078 0.13569 0.23440 -0.02651 1.17442 0.81420 0.77470 0.47482 0.89004 0.94175 0.75584 0.08138 0.15649 0.21922 1.17446 0.81417 0.77827 0.47113 0.95349 0.88802 0.73347 0.13059 0.10617 0.21278 0.51358 0.23086 0.51546 0.24699 0.50550 0.21952 0.50520 0.23824 0.50504 0.24658 0.50834 0.26406 0.50436 0.21811 0.51100 0.25981 0.51488 0.24966 0.51516 0.25294 0.51306 0.23517 0.51325 0.23676 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 29 30 31 O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.182659 -0.344535 0.027869 0.063089 0.042413 0.347410 0.112047 0.356686 0.141163 -0.081350 -0.346747 -0.120871 -0.396925 -0.758445 -0.824575 -0.238521 -0.227122 -0.282868 -0.262538 0.255566 0.237549 0.274984 0.256558 0.248381 0.227604 0.277528 0.229187 0.235455 0.231901 0.251769 0.249996 0.00000 1.01872126e+00 6.43143948e-01 6.09197952e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5893 1.6347 0.1548 3.0661 -87.9040 -126.1857 -101.6171 10.2628 -0.8002 0.7662 17.3316 -20.9501 3.6185 10.2628 -0.8002 0.7662 -37.2583 8.3652 -12.8322 16.3292 -60.4474 -1.1321 21.1070 -6.7920 -3.3864 -5.7615 -4190.6764 -1125.9450 -611.7179 102.7914 -48.3105 50.9924 69.0915 -27.2933 58.9589 -1131.7916 -910.6965 -293.3745 24.9606 -12.1081 -11.8537 0 -833.832326 4.351E-9 2.39E-4 12.8856083,-15.5758714,2.690263,7.6301136,-0.5949031,0.5696245 C01 [X(C14H12N4O1)] 1.0187213 0.6431439 0.0609198 @ -0.000360126 0.000573312 -0.000102668 -0.000407819 -0.001253722 0.000146920 0.000369999 -0.000041372 0.000016414 0.000205054 0.000327199 -0.000028106 0.000354031 0.000016298 0.000004258 0.000259466 0.000161123 0.000147786 -0.000096468 0.000765842 -0.000245981 -0.000197126 -0.000089374 0.000081672 0.000794330 0.000123139 0.000059267 -0.000109569 -0.000439374 0.000039248 -0.000082419 0.000064312 -0.000111357 -0.000611267 0.000086323 0.000000118 0.000046408 -0.000066715 0.000071330 -0.000217808 -0.000446076 0.000146197 0.000199366 0.000125558 -0.000246514 -0.000009769 -0.000022289 0.000063022 -0.000020601 0.000031661 -0.000026556 -0.000143134 0.000112434 -0.000029336 -0.000020977 -0.000242025 0.000012194 0.000071676 -0.000053704 0.000010946 0.000001238 0.000013680 -0.000064221 0.000108950 0.000077689 -0.000004762 -0.000074859 0.000122978 -0.000057576 -0.000011316 0.000114090 0.000015065 0.000014831 -0.000048447 0.000040771 0.000014682 -0.000047874 -0.000001040 -0.000085163 0.000013240 0.000040102 0.000003246 -0.000006309 0.000015885 -0.000012403 0.000006152 -0.000010569 0.000025882 -0.000020113 0.000025578 -0.000008336 0.000042365 -0.000008087 240.17599999999987 AuxInfo=1/0/N:15,14,17,16,13,11,18,19,8,7,6,10,12,9,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,19.1/rA:31O1NN2N2N2C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s2s3;s6;s1s2;s4s9;s6;s3s5s10;s8;s7;s8;s11;s13s16;s4;s5s18;s11;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000210797 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H12N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17599999999987 0 1 AuxInfo=1/0/N:15,14,17,16,13,11,18,19,8,7,6,10,12,9,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,19.1/rA:31O1NN2N2N2C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s2s3;s6;s1s2;s4s9;s6;s3s5s10;s8;s7;s8;s11;s13s16;s4;s5s18;s11;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5019.inp" -scrdir="/scratch/" chk=000210797-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 000210797 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 16 14 14 14 14 12 12 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 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 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 2 2 0 0 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 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| 0.001278 0.000247 0.040021 0.014101 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.802034e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1352.3199379347 214 504 214 66 66 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 31 31 31 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 0 0 0 240.17599999999987 AuxInfo=1/0/N:15,14,17,16,13,11,18,19,8,7,6,10,12,9,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,19.1/rA:31O1NN2N2N2C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s2s3;s6;s1s2;s4s9;s6;s3s5s10;s8;s7;s8;s11;s13s16;s4;s5s18;s11;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354845 0.000000 4.185440 2.413991 0.000000 2.878538 3.707612 3.740881 0.000000 4.890491 4.149290 2.363904 2.875280 0.000000 2.757828 1.462422 3.734861 4.920622 5.609664 0.000000 3.642602 1.408012 1.330245 4.169888 3.575185 2.494221 0.000000 3.243622 2.494688 4.644828 5.619200 6.472403 1.420335 3.439619 0.000000 1.255309 1.451452 2.932841 2.448532 3.800955 2.479010 2.510082 3.255091 0.000000 2.449043 2.447794 2.484931 1.372394 2.449874 3.789892 2.797673 4.595407 1.486105 0.000000 3.547096 2.466794 4.474321 5.713588 6.361862 1.410561 3.263849 2.474012 3.387804 4.633355 0.000000 3.711586 2.768177 1.395033 2.460813 1.382242 4.229568 2.337592 5.113671 2.530335 1.437053 5.026848 0.000000 4.305688 3.770809 5.942131 6.907542 7.847912 2.422952 4.670467 1.417695 4.525676 5.931897 2.814177 6.477827 0.000000 4.856126 2.503564 2.438722 5.679477 4.801295 2.867631 1.509770 3.622453 3.866594 4.307199 3.355027 3.722155 4.566312 0.000000 3.403799 2.940810 4.671881 5.374008 6.232206 2.562239 3.722369 1.515571 3.373743 4.470692 3.865372 4.985332 2.556255 4.099116 0.000000 4.546229 3.766365 5.818602 6.987627 7.761399 2.442274 4.555120 2.863215 4.630545 5.966911 1.411023 6.415674 2.448815 4.373089 4.378367 0.000000 4.861576 4.269691 6.440032 7.506893 8.413007 2.807560 5.128515 2.470141 5.092000 6.515308 2.438403 7.034727 1.412876 4.887350 3.860973 1.413441 0.000000 4.228819 4.761675 4.133091 1.354809 2.442111 6.089343 4.906854 6.824128 3.673894 2.315280 6.862648 2.738103 8.155360 6.382348 6.493458 8.189626 8.761848 0.000000 5.058472 4.932299 3.585306 2.432144 1.354022 6.371649 4.660705 7.183525 4.199933 2.714055 7.133466 2.323647 8.561291 6.006723 6.858228 8.522004 9.155156 1.427760 0.000000 3.784381 2.662479 4.268424 5.543226 6.022758 2.169338 3.241543 3.456182 3.472051 4.489810 1.095622 4.779002 3.909466 3.436729 4.730205 2.184310 3.438298 6.591007 6.789840 0.000000 5.012423 4.657929 6.753741 7.607208 8.611535 3.417606 5.522483 2.169393 5.317788 6.695809 3.910358 7.266078 1.096219 5.380018 2.751082 3.439829 2.175624 8.852689 9.292543 5.005593 0.000000 5.721853 3.394043 2.479966 6.110325 4.695772 3.947387 2.121564 4.648479 4.626493 4.767392 4.415337 3.872713 5.599817 1.098723 4.942167 5.420542 5.939130 6.609108 6.000863 4.379108 6.352677 0.000000 5.130098 2.865855 3.146054 6.179351 5.445402 2.897830 2.173679 3.836109 4.252455 4.829318 2.885535 4.353135 4.539905 1.104396 4.661699 3.796532 4.531427 6.937533 6.618125 2.807233 5.453688 1.796211 0.000000 4.994756 2.779761 3.214015 6.158726 5.531797 2.762425 2.173471 3.077454 4.164133 4.810122 3.437192 4.399184 3.913881 1.104562 3.456796 4.215110 4.412531 6.958008 6.684743 3.841036 4.587021 1.804399 1.772529 0.000000 3.788386 2.805810 3.989821 5.214923 5.594105 2.846163 3.183261 2.187557 3.394209 4.203452 4.210057 4.428864 3.355108 3.515343 1.105994 4.917267 4.569422 6.179901 6.336861 4.940127 3.614929 4.191660 4.286606 2.874450 0.000000 2.748700 3.042439 4.792904 4.689675 5.981176 2.933093 4.020449 2.163185 2.963317 4.015351 4.236845 4.787958 3.215011 4.736811 1.105896 4.856008 4.440642 5.848515 6.401830 5.001069 3.415231 5.567298 5.311063 4.282242 1.780091 0.000000 4.360279 4.020468 5.679772 6.372473 7.241353 3.468696 4.728002 2.170398 4.452988 5.534159 4.642698 6.033506 2.658761 4.906704 1.102603 4.885806 4.068791 7.476411 7.854254 5.600731 2.395111 5.703018 5.450139 4.097151 1.787529 1.786864 0.000000 5.367434 4.641987 6.549068 7.724475 8.458966 3.435116 5.338813 3.958012 5.465546 6.739431 2.176610 7.155792 3.444125 5.079243 5.473012 1.094853 2.183964 8.896542 9.215719 2.519389 4.347846 6.062312 4.321880 5.032831 5.995216 5.925632 5.961501 0.000000 5.844512 5.365163 7.516296 8.553808 9.507808 3.903001 6.198074 3.456301 6.157960 7.594943 3.433530 8.129928 2.176225 5.854795 4.731482 2.179426 1.095473 9.825064 10.244992 4.349327 2.501124 6.872989 5.437673 5.324848 5.485340 5.317882 4.746352 2.518985 0.000000 4.882100 5.739787 5.227678 2.093334 3.426547 7.004415 5.979116 7.685346 4.539663 3.303253 7.755339 3.832732 8.982965 7.464020 7.307823 9.043713 9.594849 1.094709 2.202842 7.482180 9.642752 7.703600 8.002438 8.017617 7.064197 6.560232 8.247873 9.730944 10.635454 0.000000 6.135342 5.995298 4.449440 3.417771 2.088154 7.443503 5.619541 8.254028 5.295620 3.809691 8.184115 3.309889 9.638582 6.887978 7.884904 9.580712 10.234253 2.199091 1.095708 7.796787 10.360303 6.758891 7.506932 7.594641 7.312455 7.430112 8.857357 10.251824 11.325669 2.552796 0.000000 C14H12N4O 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 0 0 0 240.17599999999987 AuxInfo=1/0/N:15,14,17,16,13,11,18,19,8,7,6,10,12,9,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,19.1/rA:31O1NN2N2N2C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s2s3;s6;s1s2;s4s9;s6;s3s5s10;s8;s7;s8;s11;s13s16;s4;s5s18;s11;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9049835 0.2436326 0.2219544 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= 9591 NPrTT= 49890 LenC2= 8661 LenP2D= 28795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.92D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -833.499571247612 -832.848209613434 0.651361634178 -833.419309005401 -0.571099391967 -833.633562672825 -0.214253667425 -833.804406207074 -0.170843534249 -833.826548366266 -0.022142159192 -833.831495452578 -0.004947086312 -833.832207129715 -0.000711677137 -833.832296333605 -0.000089203889 -833.832309439975 -0.000013106370 -833.832312999476 -0.000003559501 -833.832332859005 -0.000019859529 -833.832332510711 0.000000348294 -833.832333117629 -0.000000606918 -833.832333153618 -0.000000035989 -833.832333207420 -0.000000053802 -833.832333209770 -0.000000002351 -833.832333209908 -0.000000000137 -833.832333209927 -0.000000000019 -833.832333209923 0.000000000004 -833.832333210 20 8.299045151843e+02 -4.645339760114e+03 1.629282973785e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604913. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.02D-14 1.04D-09 XBig12= 6.11D+02 1.08D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.02D-14 1.04D-09 XBig12= 1.77D+02 2.25D+00. 93 vectors produced by pass 2 Test12= 1.02D-14 1.04D-09 XBig12= 1.09D+00 9.71D-02. 93 vectors produced by pass 3 Test12= 1.02D-14 1.04D-09 XBig12= 7.38D-04 2.16D-03. 76 vectors produced by pass 4 Test12= 1.02D-14 1.04D-09 XBig12= 1.32D-07 3.33D-05. 16 vectors produced by pass 5 Test12= 1.02D-14 1.04D-09 XBig12= 1.40D-11 3.14D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.04D-09 XBig12= 2.75D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 466 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.044 2.888 149.346 -5.325 -2.977 123.607 503.315 -23.310 339.846 -14.672 -0.970 234.577 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2368.200S 2017-11-20T16:33:52.000+01:00 -18.75635 -14.08034 -14.03390 -14.02871 -14.01260 -10.02584 -10.01356 -9.99664 -9.97302 -9.96560 -9.96417 -9.96109 -9.93818 -9.92713 -9.92375 -9.92318 -9.92108 -9.91450 -9.90384 -0.97898 -0.93368 -0.91482 -0.86342 -0.84195 -0.79131 -0.74241 -0.71825 -0.69835 -0.68819 -0.64791 -0.63166 -0.61217 -0.58380 -0.57537 -0.55540 -0.52327 -0.51546 -0.49267 -0.47678 -0.45271 -0.44482 -0.43307 -0.42191 -0.40820 -0.40335 -0.39837 -0.38742 -0.38295 -0.37709 -0.37184 -0.36850 -0.36424 -0.35745 -0.33937 -0.33095 -0.32563 -0.32298 -0.29775 -0.28233 -0.26248 -0.25192 -0.24051 -0.23453 -0.22821 -0.22461 -0.20421 -0.11580 -0.09685 -0.05998 -0.05298 -0.04252 -0.00779 0.06817 0.06925 0.07689 0.09021 0.09858 0.10689 0.11217 0.11501 0.11873 0.12532 0.12891 0.13055 0.13142 0.13732 0.14920 0.15594 0.15982 0.16808 0.17609 0.18004 0.18683 0.19461 0.20379 0.21155 0.21921 0.22207 0.23517 0.24019 0.24829 0.25642 0.25707 0.27034 0.27889 0.28560 0.28791 0.29633 0.30195 0.31623 0.31903 0.32898 0.33614 0.34256 0.34701 0.35238 0.35830 0.36018 0.36527 0.37713 0.38375 0.38583 0.38992 0.39328 0.39750 0.40919 0.41671 0.42077 0.42871 0.43989 0.44494 0.44539 0.46846 0.47200 0.48404 0.49791 0.50045 0.50552 0.52047 0.52541 0.54638 0.54907 0.56506 0.57362 0.59554 0.60248 0.61645 0.61999 0.65406 0.66056 0.67640 0.68096 0.68648 0.69606 0.70419 0.72090 0.73232 0.76578 0.77586 0.79009 0.81423 0.82981 0.86147 0.86612 0.89711 0.90685 0.92556 0.93851 0.95399 0.96466 0.97706 1.00086 1.00761 1.01830 1.05908 1.07563 1.08352 1.10560 1.11980 1.12492 1.12827 1.16510 1.17530 1.18787 1.20131 1.27214 1.27598 1.30506 1.32063 1.38336 1.42680 1.46030 1.52487 1.54060 1.74232 22.28390 22.37032 22.38567 22.43018 22.52950 22.56368 22.57438 22.58643 22.61493 22.62803 22.65119 22.65479 22.66983 22.76982 31.48045 31.50887 31.53149 31.55351 41.56722 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 29 30 31 O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.182636 -0.344421 0.027934 0.063041 0.042379 0.347485 0.111853 0.356758 0.141141 -0.081316 -0.346784 -0.120836 -0.397006 -0.758442 -0.824604 -0.238502 -0.227152 -0.282874 -0.262529 0.255545 0.237577 0.274987 0.256558 0.248381 0.227611 0.277550 0.229186 0.235440 0.231910 0.251772 0.249995 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 16 17 18 19 O N N N N C C C C C C C C C C C C C C -0.182636 -0.344421 0.027934 0.063041 0.042379 0.347485 0.111853 0.356758 0.141141 -0.081316 -0.091239 -0.120836 -0.159430 0.021484 -0.090257 -0.003062 0.004758 -0.031102 -0.012534 0.00000 1.02473383e+00 5.95400446e-01 2.24827607e-01 2.75044479e+02 2.88766618e+00 1.49346130e+02 -5.32540959e+00 -2.97678724e+00 1.23607030e+02 -6.6999 -0.0009 -0.0006 0.0006 6.2702 8.1362 35.3483 40.5378 73.1514 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 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|A|A|A|A|A|A|A|A|A 35.2859 40.4944 73.1445 74.3147 129.0329 141.4101 148.4492 175.0310 184.9779 219.5548 281.8371 285.1796 304.6338 327.4915 351.7818 423.2632 442.5189 456.0123 473.1075 514.3802 521.5437 535.1294 548.1644 569.0840 621.6550 635.4254 641.9064 675.7384 712.7684 725.3321 762.4126 785.6324 829.7109 840.5202 862.6880 870.6998 879.2450 950.4440 956.4755 986.5909 988.7308 991.9614 1007.3444 1040.5071 1044.0755 1046.2225 1049.6437 1074.6822 1091.6630 1123.6392 1175.1946 1199.9088 1219.3167 1246.0253 1275.7808 1283.0413 1301.9535 1311.8104 1362.7300 1375.4932 1394.7682 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