Gaussian 09 GINC-KIMIK2019 CBGUSER 000297724 EM64L-G09RevD.01 21-Apr-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 210.1665999999999 0 1 AuxInfo=1/0/N:17,15,13,14,12,10,11,8,9,3,6,16,5,4,7,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s6;s4;s7;s5;s5;s8s9;s10;s11;s13s14;s1s2;s16;s3;s3;s6;s8;s9;s10;s11;s12;s2;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8487.inp" -scrdir="/scratch/" chk=000297724.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 000297724 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 16 14 12 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 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 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 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 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 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 17 17 17 16 7 16 26 4 5 18 19 6 8 10 11 7 20 9 12 21 12 22 13 23 14 24 25 15 27 15 28 29 17 30 31 32 1.2136 1.4325 1.4143 1.022 1.5067 1.5058 1.1123 1.1136 1.4 1.4039 1.4043 1.4022 1.4034 1.095 1.4111 1.396 1.0878 1.3955 1.0852 1.3961 1.0892 1.3984 1.0875 1.0902 1.3995 1.0888 1.3976 1.0886 1.0874 1.5047 1.0978 1.1038 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 16 4 4 4 5 5 18 3 3 6 3 3 10 4 4 7 2 2 6 4 4 12 7 7 12 5 5 13 5 5 14 8 8 9 10 10 15 11 11 15 13 13 14 1 1 2 16 16 16 30 30 31 2 2 2 3 3 3 3 3 3 4 4 4 5 5 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 15 15 15 16 16 16 17 17 17 17 17 17 16 26 26 5 18 19 18 19 19 6 8 8 10 11 11 7 20 20 6 9 9 12 21 21 12 22 22 13 23 23 14 24 24 9 25 25 15 27 27 15 28 28 14 29 29 2 17 17 30 31 32 31 32 32 126.3455 115.355 118.2994 112.186 108.7667 110.9147 111.1363 109.0157 104.5633 119.7405 120.0268 120.2255 119.8388 120.477 119.6817 119.4869 120.3579 120.1552 122.3465 117.105 120.5486 119.8044 119.9044 120.2877 119.0733 121.1167 119.8099 120.0433 119.7662 120.1895 119.9898 120.2568 119.7534 120.8611 119.7014 119.4374 120.2323 119.8411 119.9266 120.2742 119.7579 119.968 119.7784 120.0691 120.1525 122.8186 123.6383 113.5431 112.6146 109.5978 112.6173 106.7455 108.1895 106.7465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 16 16 26 26 7 7 26 26 5 5 18 18 19 19 4 4 18 18 19 19 3 3 8 8 3 3 6 6 3 3 11 11 3 3 10 10 4 4 20 20 2 2 6 6 4 4 21 21 7 7 22 22 5 5 23 23 5 5 24 24 10 10 27 27 11 11 28 28 1 1 1 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 7 7 7 7 16 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 6 9 6 9 1 17 1 17 6 8 6 8 6 8 10 11 10 11 10 11 7 20 7 20 12 21 12 21 13 23 13 23 14 24 14 24 2 9 2 9 12 22 12 22 9 25 9 25 8 25 8 25 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 29 30 31 32 30 31 32 0.0061 -179.9866 179.9319 -0.0607 -0.0277 179.9776 -179.9516 0.0537 -124.3732 56.6065 112.2702 -66.7501 -2.1956 178.7841 64.2936 -116.2897 -173.6904 5.7263 -58.958 120.4587 -178.9334 1.1422 0.0849 -179.8395 179.0006 -1.6739 -0.0149 179.3106 179.2985 -1.079 -0.1229 179.4996 -179.2247 0.7539 0.1929 -179.8284 179.9866 -0.021 -0.0889 179.9036 179.8807 -0.0073 -0.1121 180.0 -0.1216 179.8549 -179.4446 0.532 0.1838 -179.7928 -179.9267 0.0966 -0.0324 179.9552 -179.6532 0.3344 -0.1083 179.9055 179.9129 -0.0733 0.1177 -179.9139 -179.8699 0.0985 -0.0472 179.9844 179.9389 -0.0295 118.6472 -0.0137 -118.6775 -61.3582 179.9809 61.3171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7786 LenP2D= 25562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.63D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00630 0.00703 0.01254 0.01379 0.01497 0.01501 0.01546 0.01785 0.02005 0.02035 0.02049 0.02060 0.02079 0.02082 0.02090 0.02093 0.02107 0.02108 0.02115 0.02117 0.02123 0.02143 0.02175 0.03613 0.04657 0.06304 0.07155 0.07493 0.10345 0.13432 0.14008 0.15785 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16012 0.16019 0.16056 0.16314 0.21074 0.21264 0.21999 0.22003 0.22041 0.23251 0.23475 0.23621 0.23770 0.24979 0.25075 0.25099 0.31581 0.31729 0.32195 0.32344 0.32677 0.33265 0.33928 0.33949 0.34077 0.34801 0.34919 0.34965 0.35009 0.35103 0.35130 0.35202 0.35384 0.36883 0.38785 0.41015 0.41435 0.41624 0.41692 0.43915 0.44033 0.45013 0.45268 0.45687 0.45834 0.45964 0.46162 0.50094 0.52328 0.81621 RFO step: Lambda=-5.67041534D-08. 1 2 3 0.00232351 0.00000181 0.00000000 0.00000070 0.00000016 0.00000016 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 D73 D74 2.39200 2.69539 2.64116 1.93344 2.89081 2.88614 2.09470 2.09305 2.67377 2.68030 2.68307 2.67796 2.68338 2.06435 2.68362 2.66722 2.07044 2.66327 2.07508 2.66747 2.07262 2.67349 2.07389 2.07053 2.67508 2.07146 2.67013 2.07131 2.07095 2.89226 2.09003 2.07729 2.09003 2.25406 2.00607 2.02305 2.00840 1.90018 1.89246 1.89580 1.91057 1.84993 2.08714 2.10669 2.08891 2.10585 2.10931 2.06778 2.09816 2.11079 2.07423 2.14618 2.04682 2.09018 2.09470 2.08960 2.09883 2.09078 2.09676 2.09564 2.10837 2.08146 2.09334 2.11075 2.08353 2.08891 2.10362 2.09453 2.08503 2.09855 2.09137 2.09327 2.09578 2.09204 2.09536 2.08513 2.09886 2.09919 2.16076 2.14001 1.98242 1.94374 1.89364 1.94386 1.89715 1.88707 1.89740 0.00245 -3.13917 -3.13957 0.00200 0.00176 -3.13982 -3.13940 0.00220 -2.35596 0.81805 1.79489 -1.31429 -0.21027 2.96374 0.95232 -2.21324 3.08701 -0.07855 -1.18367 1.93395 -3.10464 0.03760 0.00487 -3.13607 3.10335 -0.04845 -0.00579 3.12559 3.11411 -0.03247 -0.00407 3.13253 -3.11507 0.02475 0.00306 -3.14030 3.14125 -0.00032 -0.00098 3.14064 3.13827 0.00111 -0.00334 -3.14051 0.00215 -3.14017 -3.12918 0.01168 0.00244 -3.13843 3.13960 -0.00127 0.00206 -3.13847 -3.13451 0.00814 -0.00004 3.14118 -3.13985 0.00137 0.00104 -3.14135 3.14157 -0.00081 -0.00204 3.14035 3.13993 -0.00087 2.08360 -0.00376 -2.09151 -1.05800 3.13782 1.05007 -0.00002 -0.00006 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 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 0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00014 -0.00013 -0.00010 0.00011 -0.00011 0.00002 0.00005 0.00003 0.00011 0.00005 0.00000 -0.00005 -0.00004 -0.00016 0.00007 -0.00005 0.00181 0.00155 0.00200 0.00174 0.00172 0.00146 0.00097 0.00122 0.00088 0.00113 0.00111 0.00136 -0.00025 -0.00037 0.00001 -0.00012 0.00023 0.00017 -0.00003 -0.00009 0.00024 0.00024 -0.00001 -0.00001 -0.00027 -0.00033 -0.00003 -0.00009 -0.00003 0.00003 0.00009 0.00015 0.00002 -0.00002 -0.00003 -0.00007 0.00003 0.00005 0.00008 0.00011 0.00001 -0.00002 0.00005 0.00002 0.00004 0.00001 0.00003 0.00001 0.00003 -0.00001 0.00009 0.00005 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00003 -0.00007 -0.00011 0.00009 0.00005 0.00001 -0.00004 -0.00012 0.00005 0.00000 0.00000 0.00007 -0.00001 -0.00003 -0.00003 -0.00004 0.00000 -0.00004 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00008 0.00000 -0.00004 -0.00001 -0.00004 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00007 -0.00002 -0.00003 -0.00002 0.00008 0.00006 -0.00014 0.00010 -0.00001 0.00002 -0.00005 -0.00013 0.00008 -0.00009 0.00008 0.00000 0.00014 -0.00012 -0.00002 0.00002 -0.00006 0.00004 0.00005 0.00001 -0.00006 0.00000 0.00004 -0.00004 0.00005 -0.00007 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00005 0.00000 -0.00005 -0.00015 0.00000 -0.00008 0.00006 0.00009 0.00008 -0.00026 0.00002 -0.00026 0.00001 0.00005 0.00005 0.00005 0.00005 0.00042 0.00061 0.00042 0.00062 0.00033 0.00052 -0.00162 -0.00203 -0.00161 -0.00202 -0.00162 -0.00202 -0.00009 0.00027 -0.00028 0.00008 -0.00004 -0.00003 0.00016 0.00016 -0.00023 -0.00032 0.00017 0.00008 0.00025 0.00030 -0.00014 -0.00010 0.00045 0.00017 0.00011 -0.00017 -0.00022 -0.00019 0.00005 0.00008 0.00006 -0.00009 0.00006 -0.00010 -0.00016 -0.00001 -0.00020 -0.00004 -0.00005 -0.00003 0.00004 0.00006 0.00000 0.00010 -0.00004 0.00006 -0.00010 -0.00002 -0.00012 -0.00004 0.00012 0.00004 0.00002 -0.00006 -0.00057 -0.00056 -0.00061 -0.00058 -0.00056 -0.00062 -0.00010 -0.00021 0.00014 0.00000 0.00002 0.00013 -0.00004 -0.00006 0.00000 -0.00005 0.00001 -0.00004 0.00000 0.00001 0.00004 0.00002 0.00000 -0.00009 0.00002 -0.00004 0.00000 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00013 -0.00001 -0.00004 -0.00001 0.00005 0.00015 -0.00020 -0.00017 0.00011 0.00002 -0.00012 -0.00005 0.00027 -0.00005 0.00004 0.00001 0.00009 -0.00007 -0.00002 0.00004 -0.00015 0.00011 0.00006 0.00005 -0.00011 -0.00001 0.00006 -0.00005 0.00009 -0.00011 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00003 0.00014 -0.00018 -0.00025 0.00012 -0.00019 0.00008 0.00014 0.00011 -0.00015 0.00007 -0.00026 -0.00004 0.00001 -0.00011 0.00012 0.00000 0.00222 0.00216 0.00242 0.00235 0.00204 0.00198 -0.00065 -0.00081 -0.00073 -0.00089 -0.00051 -0.00067 -0.00034 -0.00011 -0.00027 -0.00004 0.00019 0.00014 0.00012 0.00007 0.00000 -0.00008 0.00016 0.00008 -0.00001 -0.00003 -0.00017 -0.00019 0.00043 0.00020 0.00020 -0.00002 -0.00020 -0.00021 0.00001 0.00000 0.00009 -0.00004 0.00014 0.00001 -0.00016 -0.00003 -0.00015 -0.00002 -0.00001 -0.00002 0.00007 0.00006 0.00003 0.00009 0.00005 0.00011 -0.00013 -0.00005 -0.00012 -0.00004 0.00012 0.00004 0.00006 -0.00003 -0.00061 -0.00063 -0.00073 -0.00049 -0.00051 -0.00061 2.39190 2.69518 2.64130 1.93344 2.89083 2.88627 2.09467 2.09299 2.67377 2.68025 2.68309 2.67792 2.68337 2.06436 2.68366 2.66723 2.07044 2.66318 2.07510 2.66744 2.07262 2.67346 2.07390 2.07052 2.67507 2.07145 2.67011 2.07130 2.07094 2.89239 2.09002 2.07725 2.09001 2.25411 2.00622 2.02285 2.00823 1.90029 1.89248 1.89567 1.91051 1.85020 2.08709 2.10673 2.08892 2.10594 2.10924 2.06776 2.09821 2.11064 2.07434 2.14624 2.04687 2.09007 2.09469 2.08967 2.09878 2.09087 2.09664 2.09567 2.10839 2.08145 2.09334 2.11076 2.08352 2.08890 2.10360 2.09455 2.08503 2.09854 2.09137 2.09328 2.09579 2.09204 2.09536 2.08513 2.09888 2.09917 2.16079 2.14015 1.98225 1.94349 1.89376 1.94368 1.89723 1.88721 1.89751 0.00230 -3.13910 -3.13983 0.00196 0.00177 -3.13993 -3.13928 0.00221 -2.35373 0.82020 1.79731 -1.31193 -0.20822 2.96571 0.95167 -2.21406 3.08629 -0.07944 -1.18418 1.93328 -3.10498 0.03750 0.00460 -3.13611 3.10354 -0.04831 -0.00567 3.12567 3.11412 -0.03255 -0.00391 3.13261 -3.11508 0.02472 0.00290 -3.14049 -3.14151 -0.00012 -0.00078 3.14062 3.13807 0.00090 -0.00333 -3.14050 0.00224 -3.14021 -3.12904 0.01169 0.00228 -3.13846 3.13945 -0.00129 0.00205 -3.13850 -3.13444 0.00820 -0.00001 3.14127 -3.13981 0.00148 0.00091 -3.14139 3.14145 -0.00085 -0.00191 3.14039 3.13999 -0.00090 2.08300 -0.00439 -2.09224 -1.05849 3.13731 1.04946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000013 0.007279 0.002324 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.307731e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 17 17 17 16 7 16 26 4 5 18 19 6 8 10 11 7 20 9 12 21 12 22 13 23 14 24 25 15 27 15 28 29 17 30 31 32 1.2658 1.4263 1.3976 1.0231 1.5298 1.5273 1.1085 1.1076 1.4149 1.4184 1.4198 1.4171 1.42 1.0924 1.4201 1.4114 1.0956 1.4093 1.0981 1.4116 1.0968 1.4148 1.0975 1.0957 1.4156 1.0962 1.413 1.0961 1.0959 1.5305 1.106 1.0993 1.106 -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 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 7 7 16 4 4 4 5 5 18 3 3 6 3 3 10 4 4 7 2 2 6 4 4 12 7 7 12 5 5 13 5 5 14 8 8 9 10 10 15 11 11 15 13 13 14 1 1 2 16 16 16 30 30 31 2 2 2 3 3 3 3 3 3 4 4 4 5 5 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 15 15 15 16 16 16 17 17 17 17 17 17 16 26 26 5 18 19 18 19 19 6 8 8 10 11 11 7 20 20 6 9 9 12 21 21 12 22 22 13 23 23 14 24 24 9 25 25 15 27 27 15 28 28 14 29 29 2 17 17 30 31 32 31 32 32 129.1483 114.9395 115.9122 115.073 108.8724 108.4302 108.6211 109.4674 105.9933 119.5843 120.7042 119.6856 120.6564 120.8547 118.475 120.216 120.9395 118.8445 122.9672 117.2744 119.7584 120.0177 119.7254 120.2543 119.7927 120.1352 120.0716 120.8007 119.259 119.9396 120.9372 119.3773 119.6855 120.5287 120.0079 119.4634 120.2381 119.8265 119.9354 120.0794 119.8652 120.0553 119.4691 120.256 120.2749 123.8022 122.6134 113.5845 111.3679 108.4976 111.3752 108.6985 108.1214 108.713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 16 16 26 26 7 7 26 26 5 5 18 18 19 19 4 4 18 18 19 19 3 3 8 8 3 3 6 6 3 3 11 11 3 3 10 10 4 4 20 20 2 2 6 6 4 4 21 21 7 7 22 22 5 5 23 23 5 5 24 24 10 10 27 27 11 11 28 28 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 7 7 7 7 16 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 6 9 6 9 1 17 1 17 6 8 6 8 6 8 10 11 10 11 10 11 7 20 7 20 12 21 12 21 13 23 13 23 14 24 14 24 2 9 2 9 12 22 12 22 9 25 9 25 8 25 8 25 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 29 30 31 32 30 31 0.1404 -179.8611 -179.884 0.1145 0.101 -179.8984 -179.8744 0.1262 -134.9865 46.8707 102.8398 -75.303 -12.0475 169.8097 54.5639 -126.8096 176.8729 -4.5006 -67.8195 110.807 -177.8826 2.1545 0.2793 -179.6836 177.809 -2.7758 -0.3319 179.0833 178.4254 -1.8604 -0.2333 179.481 -178.4803 1.4181 0.1756 -179.926 -180.0197 -0.0182 -0.056 179.9455 179.8099 0.0636 -0.1916 -179.9378 0.123 -179.9186 -179.2891 0.6693 0.1396 -179.819 179.886 -0.0726 0.118 -179.8213 -179.5943 0.4664 -0.0022 179.9764 -179.9003 0.0783 0.0595 -179.9859 179.9989 -0.0466 -0.1168 179.9286 179.9046 -0.0499 119.3817 -0.2154 -119.8348 -60.6188 179.7841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 AuxInfo=1/0/N:17,15,13,14,12,10,11,8,9,3,6,16,5,4,7,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s6;s4;s7;s5;s5;s8s9;s10;s11;s13s14;s1s2;s16;s3;s3;s6;s8;s9;s10;s11;s12;s2;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309454 0.000000 4.801275 4.999041 0.000000 4.152739 3.751392 1.506745 0.000000 5.882211 6.007897 1.505797 2.500242 0.000000 2.809075 2.484553 2.514548 1.399953 3.606580 0.000000 2.924103 1.432505 3.802026 2.421504 4.772671 1.403434 0.000000 5.220175 4.228977 2.521577 1.403923 3.045099 2.430983 2.797511 0.000000 4.314800 2.425943 4.316350 2.809735 5.088855 2.444155 1.411083 2.427950 0.000000 5.832166 6.016172 2.518722 3.106198 1.404348 3.879572 4.924897 3.667190 5.305988 0.000000 7.210433 7.242007 2.524960 3.558375 1.402209 4.824954 5.930515 3.734618 6.046436 2.426642 0.000000 5.275073 3.707044 3.802877 2.422428 4.361296 2.802543 2.419163 1.396015 1.395508 4.755824 5.082537 0.000000 7.120312 7.248354 3.802674 4.402783 2.425776 5.223036 6.167003 4.715698 6.402587 1.396083 2.797667 5.741169 0.000000 8.285395 8.293060 3.808145 4.733502 2.425251 5.958692 6.995956 4.770144 7.028763 2.796604 1.398372 6.015886 2.419692 0.000000 8.250210 8.299668 4.309582 5.079658 2.803860 6.127964 7.101186 5.189588 7.188190 2.423908 2.424729 6.308302 1.399538 1.397609 0.000000 1.213585 1.414315 5.377919 4.419865 6.440510 3.021951 2.540434 5.221974 3.771812 6.373823 7.752801 4.952857 7.633934 8.816495 8.768388 0.000000 2.399971 2.442204 6.882509 5.895220 7.926260 4.504898 3.823818 6.599225 4.841837 7.784791 9.247668 6.148850 8.996638 10.286833 10.178843 1.504663 0.000000 5.424081 5.589376 1.112325 2.141479 2.170855 3.178989 4.381042 2.857645 4.781456 3.444133 2.626036 4.151169 4.594045 4.020606 4.826385 5.991840 7.479635 0.000000 4.259215 4.968758 1.113576 2.169853 2.144804 2.605010 4.006079 3.447181 4.829533 2.803765 3.242554 4.591971 4.118050 4.428654 4.781945 5.046880 6.524871 1.760750 0.000000 2.087614 2.732656 2.725238 2.169855 3.865457 1.094965 2.170827 3.425282 3.436110 4.045903 5.155197 3.897503 5.416193 6.287391 6.399954 2.714073 4.206208 3.407895 2.341282 0.000000 6.223759 5.316628 2.724513 2.162632 2.865165 3.414835 3.885243 1.087771 3.412572 3.661437 3.144467 2.159592 4.498103 4.091501 4.683728 6.291483 7.682457 2.848100 3.804081 4.321610 0.000000 4.844605 2.647291 5.401448 3.894865 6.139326 3.432197 2.179779 3.406986 1.085178 6.286425 7.068834 2.151910 7.317142 7.999570 8.113831 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1.420109 2.449340 0.000000 6.350042 6.298105 2.561215 3.139479 1.419821 4.095065 5.126561 3.522428 5.368411 0.000000 7.453869 7.463927 2.561408 3.720669 1.417116 4.994910 6.166440 3.973366 6.317294 2.437766 0.000000 5.390914 3.728160 3.857245 2.450884 4.446711 2.825176 2.447817 1.411430 1.409340 4.674602 5.364143 0.000000 7.697174 7.609224 3.862036 4.484484 2.461889 5.482439 6.437526 4.635396 6.541941 1.411566 2.818465 5.726953 0.000000 8.635395 8.603793 3.865753 4.912795 2.463968 6.187998 7.297199 4.989756 7.344520 2.821588 1.414752 6.305562 2.443031 0.000000 8.746119 8.672054 4.378500 5.227553 2.851479 6.396275 7.418394 5.273005 7.447187 2.451325 2.449860 6.468185 1.415593 1.412972 0.000000 1.265794 1.397640 5.477320 4.494847 6.698543 3.083281 2.550483 5.281170 3.776606 6.800831 7.990188 4.987312 8.135960 9.158423 9.227084 0.000000 2.456223 2.451042 7.007347 5.986020 8.215321 4.585168 3.842545 6.661501 4.837898 8.253150 9.516531 6.173879 9.555753 10.671030 10.693103 1.530519 0.000000 5.444223 5.558733 1.108468 2.160050 2.154629 3.143158 4.380913 2.960334 4.821565 3.456054 2.614802 4.242612 4.616332 4.027683 4.849262 5.984937 7.494641 0.000000 4.373059 4.976114 1.107592 2.153655 2.164917 2.595699 4.012345 3.448967 4.831310 2.912993 3.217795 4.601879 4.220831 4.440773 4.847827 5.123232 6.636598 1.769747 0.000000 2.198721 2.733689 2.760274 2.187377 4.042048 1.092408 2.169425 3.447045 3.439066 4.383329 5.287273 3.917434 5.783090 6.499715 6.712564 2.779704 4.302680 3.339084 2.352044 0.000000 6.366710 5.352573 2.767275 2.180186 2.829898 3.441362 3.927531 1.095632 3.441799 3.358215 3.386531 2.179639 4.240392 4.264936 4.636393 6.361160 7.754493 3.008882 3.815799 4.353813 0.000000 4.906222 2.644220 5.464179 3.935005 6.289490 3.453238 2.188212 3.443199 1.098086 6.361683 7.369181 2.177832 7.475422 8.353417 8.405269 4.038425 4.790349 5.895858 5.908349 4.346079 4.347184 0.000000 5.597669 5.531616 2.758066 2.931998 2.177395 3.563833 4.481307 3.438424 4.828785 1.096783 3.431619 4.375747 2.177339 3.918353 3.444180 5.994423 7.391577 3.819590 2.905006 3.817496 3.585556 5.773221 0.000000 7.647567 7.695450 2.761791 3.966474 2.176804 5.225078 6.406667 4.230422 6.567516 3.433504 1.097454 5.616466 3.915913 2.178019 3.441704 8.203328 9.728983 2.349370 3.430986 5.491892 3.640326 7.618856 4.339558 0.000000 6.426405 4.598582 4.737600 3.444170 5.126816 3.920852 3.438501 2.177037 2.169290 5.303728 5.880241 1.095679 6.178194 6.682227 6.820064 5.925754 7.001422 5.046101 5.575377 5.013086 2.511448 2.498502 5.093876 6.124895 0.000000 3.222771 1.023132 5.900374 4.534187 6.990949 3.377826 2.076519 4.751763 2.530726 7.040923 8.238536 3.936511 8.300803 9.342825 9.375113 2.061546 2.504011 6.390655 5.925230 3.737514 5.826792 2.293889 6.260326 8.475908 4.621690 0.000000 8.055136 7.934934 4.735634 5.176922 3.451659 6.023287 6.855514 5.288046 6.939422 2.175615 3.914625 6.214036 1.096171 3.437485 2.180411 8.444464 9.787101 5.586032 4.997133 6.309445 4.978583 7.792540 2.504176 5.012076 6.620005 8.573803 0.000000 9.597367 9.571170 4.739079 5.825416 3.452961 7.134303 8.244169 5.831283 8.242789 3.917659 2.178830 7.139034 3.438634 1.096088 2.179273 10.135337 11.656347 4.704253 5.323842 7.445749 5.013398 9.241399 5.014421 2.504064 7.437781 10.303896 4.346551 0.000000 9.772328 9.678552 5.474362 6.292845 3.947376 7.452538 8.432990 6.258240 8.403896 3.444878 3.444554 7.392471 2.183628 2.181468 1.095898 10.243773 11.690441 5.924248 5.920734 7.772915 5.568850 9.323482 4.349826 4.348198 7.656491 10.354374 2.514794 2.514429 0.000000 3.180754 2.760527 7.479494 6.373689 8.558898 5.017791 4.135480 6.926084 4.956092 8.427974 9.907924 6.317265 9.656873 10.977562 10.869389 2.190716 1.105996 8.075673 7.156813 4.853415 8.012008 4.764051 7.489808 10.220650 7.063238 2.560769 9.773824 11.998394 11.820011 0.000000 2.561609 3.368103 7.449564 6.600815 8.673243 5.186347 4.675249 7.430213 5.796405 8.717866 9.967879 7.082112 10.018503 11.128497 11.155647 2.149046 1.099254 7.923356 6.931555 4.690248 8.509358 5.839287 7.856630 10.165984 7.965534 3.572823 10.244058 12.109982 12.152424 1.791957 0.000000 3.183210 2.757344 7.464075 6.369874 8.746702 5.014292 4.131895 6.923542 4.952417 8.902635 9.988730 6.314585 10.233433 11.195932 11.310700 2.190808 1.105996 7.829186 7.188531 4.850685 8.012560 4.761052 8.101902 10.111040 7.061232 2.556570 10.527453 12.143505 12.329515 1.790916 1.792119 0.000000 1.1081661 0.1954531 0.1820853 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= 195 195 195 195 195 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7686 LenP2D= 25233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.19D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 193 193 193 193 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -709.303260027258 -709.307844921624 -0.004584894366 -709.518842634517 -0.210997712893 -709.532132981438 -0.013290346921 -709.636589221074 -0.104456239636 -709.639599210482 -0.003009989407 -709.640223095664 -0.000623885182 -709.640309862517 -0.000086766853 -709.640313798993 -0.000003936476 -709.640402944047 -0.000089145055 -709.640402751708 0.000000192339 -709.640403457715 -0.000000706007 -709.640403563195 -0.000000105480 -709.640403586761 -0.000000023566 -709.640403589172 -0.000000002412 -709.640403589264 -0.000000000092 -709.640403589296 -0.000000000032 -709.640403589275 0.000000000021 -709.640403589 18 7.067301497693e+02 -3.805929629326e+03 1.312266816476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.27810058e-01 6.26064025e-01 -8.12331941e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 7 6 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 1 1 1 -0.042013378 -0.038419636 0.046642566 -0.004487940 -0.002543245 0.003816884 0.001573095 -0.003312872 0.015874411 0.000431445 -0.001561036 0.004462072 0.002788832 0.002956784 0.008659747 -0.002482569 -0.008082489 0.007087541 0.020339136 -0.004924026 -0.004802844 -0.006004165 0.002474182 0.000174669 0.000678656 -0.001980832 0.001271787 0.003831493 -0.002541345 -0.001218073 -0.000931858 0.002061329 0.001475531 -0.001168535 0.009580195 -0.006627203 0.000801530 -0.007734219 -0.007165935 -0.009641732 0.005963783 0.001205466 -0.008328939 -0.001737218 -0.005029584 0.032402425 0.042708273 -0.046050114 0.014644168 -0.011182186 0.002598248 -0.002984872 -0.000930016 -0.003170519 0.002310397 0.002953062 -0.003731825 0.000221848 0.003189433 -0.002225426 -0.004747551 0.002368533 -0.000194894 0.007008389 0.001617710 -0.004189524 0.004305892 -0.002273230 -0.000394533 0.000998355 0.004012255 0.004756561 -0.000206102 0.003251656 -0.002320161 0.001510555 -0.001607759 0.000606507 -0.000204752 -0.003762857 -0.003449280 -0.004611384 0.002584983 0.000602780 -0.004912517 -0.001118968 -0.002975627 -0.000322135 0.001019250 -0.005810400 -0.002867970 0.001449349 0.000066210 0.002070181 0.005521157 0.000054963 0.046642566 0.011515151 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -709.649391762958 -709.649534340987 -0.000142578029 -709.649532071737 0.000002269250 -709.649535038393 -0.000002966656 -709.649744465559 -0.000209427166 -709.649744635770 -0.000000170211 -709.649744648577 -0.000000012807 -709.649744735946 -0.000000087369 -709.649744744972 -0.000000009026 -709.649744745702 -0.000000000731 -709.649744745823 -0.000000000120 -709.649744745807 0.000000000016 -709.649744746 12 7.059749263869e+02 -3.769764604079e+03 1.294573362029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 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 -18.740887 -14.045806 -10.011680 -9.955373 -9.914013 -9.911306 -9.909403 -9.908736 -9.907876 -9.902400 -9.901696 -9.901250 -9.901140 -9.900155 -9.897873 -9.897327 -9.895754 -0.953797 -0.865798 -0.779757 -0.768635 -0.715179 -0.693369 -0.672845 -0.668379 -0.656028 -0.615140 -0.574889 -0.550331 -0.539992 -0.522044 -0.515638 -0.474837 -0.452290 -0.440710 -0.430440 -0.411348 -0.410506 -0.406310 -0.396243 -0.383623 -0.368937 -0.368430 -0.363643 -0.361211 -0.352604 -0.348364 -0.343173 -0.319571 -0.316411 -0.311147 -0.300124 -0.295010 -0.289589 -0.266696 -0.223817 -0.221113 -0.212694 -0.206241 -0.194625 -0.052027 -0.039320 -0.034356 -0.027819 -0.004835 0.043155 0.087909 0.095045 0.096132 0.102994 0.103287 0.117340 0.125813 0.133781 0.135013 0.138433 0.139779 0.150029 0.156815 0.161405 0.165841 0.175071 0.177847 0.185537 0.189823 0.201104 0.212610 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13252 0.85920 0.97326 0.86355 1.21946 1.11987 1.03845 0.36516 0.36554 0.32289 1.15915 0.83111 0.82423 0.74721 0.98400 1.05405 1.08009 0.18102 0.26091 0.32583 1.17422 0.81410 0.71865 0.73903 0.87137 0.93042 0.89482 0.11671 0.27128 0.17935 1.17443 0.81393 0.75708 0.40171 0.89947 0.84643 0.82489 -0.17071 -0.09888 -0.00214 1.17443 0.81399 0.75671 0.39464 0.89731 0.81535 0.85958 -0.13405 0.03141 -0.10609 1.17432 0.81395 0.74557 0.59883 0.89245 0.88911 0.85318 0.14181 0.24599 0.23605 1.17440 0.81405 0.76529 0.30654 0.82738 0.86513 0.87651 -0.09326 -0.03544 0.00523 1.17436 0.81404 0.74893 0.56504 0.92763 0.85605 0.83783 0.17370 0.15967 0.14849 1.17433 0.81411 0.74464 0.57087 0.92122 0.85963 0.84950 0.18519 0.16131 0.20059 1.17439 0.81403 0.75165 0.55536 0.92950 0.81937 0.86397 0.13785 0.20565 0.12233 1.17440 0.81406 0.75163 0.55632 0.91005 0.82630 0.87424 0.07252 0.24146 0.23065 1.17441 0.81413 0.75569 0.51733 0.90318 0.86282 0.84074 -0.03571 0.17880 0.18617 1.17442 0.81415 0.75571 0.52285 0.90825 0.82070 0.87421 -0.03401 0.20190 0.18753 1.17442 0.81415 0.75537 0.52057 0.92367 0.81804 0.86082 0.11415 0.16888 0.07170 1.17442 0.81418 0.75455 0.53552 0.92479 0.81503 0.86295 0.11248 0.14896 0.10629 1.17458 0.81420 0.79343 0.24701 0.89909 0.78963 0.77949 0.05230 0.12127 0.11769 1.17419 0.81430 0.72488 0.72561 0.86541 0.93739 0.93555 0.15139 0.23864 0.23250 0.51033 0.26464 0.51010 0.25422 0.50564 0.18243 0.51468 0.23817 0.51554 0.26549 0.51518 0.24361 0.51662 0.25181 0.51621 0.25987 0.49840 0.19311 0.51630 0.25992 0.51639 0.25969 0.51607 0.25725 0.50519 0.25855 0.50497 0.22609 0.50521 0.25867 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 32 O N C 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 H H H -0.259900 -0.447615 -0.709952 0.553778 0.496729 -0.591252 0.494167 -0.405742 -0.481376 -0.374097 -0.451636 -0.197564 -0.225722 -0.221779 -0.249156 0.211300 -0.799841 0.225036 0.235679 0.311924 0.247155 0.218966 0.241218 0.231570 0.223919 0.308488 0.223775 0.223925 0.226681 0.236261 0.268940 0.236120 0.00000 8.44427172e-01 7.73284223e-01 -9.10623850e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1463 1.9655 -2.3146 3.7185 -73.3873 -103.0542 -99.6151 1.9644 -9.3890 4.2702 18.6316 -11.0353 -7.5962 1.9644 -9.3890 4.2702 93.9888 20.4238 0.4363 -8.8591 14.2849 -39.8306 -14.1260 11.7961 -17.9483 -9.2383 -5473.1567 -916.9411 -604.9144 93.7162 -151.7594 208.4938 101.0048 -126.8639 123.3478 -1272.3119 -1183.5239 -231.5561 118.4466 -66.3391 103.6389 0 -709.6497447 7.137E-9 2.448E-5 13.8521151,-8.2045072,-5.6476079,1.4604714,-6.9804684,3.1747971 C01 [X(C15H15N1O1)] 0.8444272 0.7732842 -0.9106238 @ 0.000014956 -0.000011359 -0.000017971 -0.000091385 0.000041976 -0.000015621 0.000046111 -0.000009128 0.000084502 -0.000000744 0.000003989 -0.000041562 -0.000019211 -0.000001009 -0.000042591 -0.000023168 0.000017715 -0.000006190 0.000087708 -0.000032073 0.000008803 0.000012331 -0.000013737 0.000028849 -0.000066298 0.000018396 0.000002283 -0.000036339 0.000003434 -0.000010336 0.000000071 -0.000020250 -0.000010595 0.000034114 -0.000006743 0.000003849 0.000010104 0.000012021 0.000011968 0.000017389 -0.000006412 0.000000222 0.000011312 0.000011970 0.000000955 -0.000022352 0.000007293 0.000021316 0.000077388 -0.000039959 0.000003439 -0.000017721 0.000015595 -0.000028596 -0.000009691 0.000009106 -0.000012894 -0.000009304 -0.000002288 0.000003171 0.000010716 0.000004095 -0.000002266 0.000007740 -0.000008234 0.000005863 -0.000003858 0.000006786 -0.000000961 -0.000000751 -0.000000330 0.000000963 0.000005720 -0.000005335 0.000006712 0.000017279 -0.000018957 0.000005028 0.000000089 0.000008055 0.000004577 0.000007203 0.000004452 -0.000003886 0.000004503 0.000009700 0.000001211 -0.000027353 -0.000003703 0.000004334 -0.000011701 0.000004810 -0.000004619 -0.000024856 0.000000126 0.000000044 210.1665999999999 AuxInfo=1/0/N:17,15,13,14,12,10,11,8,9,3,6,16,5,4,7,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s6;s4;s7;s5;s5;s8s9;s10;s11;s13s14;s1s2;s16;s3;s3;s6;s8;s9;s10;s11;s12;s2;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000297724 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:17,15,13,14,12,10,11,8,9,3,6,16,5,4,7,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s6;s4;s7;s5;s5;s8s9;s10;s11;s13s14;s1s2;s16;s3;s3;s6;s8;s9;s10;s11;s12;s2;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9123.inp" -scrdir="/scratch/" chk=000297724-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 000297724 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 16 14 12 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 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 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 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 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| 0.000162 0.000051 0.061020 0.024735 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.862318e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1059.5665583058 200 468 200 60 60 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 32 32 32 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 0 210.1665999999999 AuxInfo=1/0/N:17,15,13,14,12,10,11,8,9,3,6,16,5,4,7,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s6;s4;s7;s5;s5;s8s9;s10;s11;s13s14;s1s2;s16;s3;s3;s6;s8;s9;s10;s11;s12;s2;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350331 0.000000 4.943524 5.046189 0.000000 4.286494 3.782961 1.529751 0.000000 6.187274 6.196391 1.527279 2.579321 0.000000 2.926025 2.501008 2.545437 1.414896 3.755375 0.000000 3.002818 1.426339 3.854837 2.457745 4.943737 1.419982 0.000000 5.352070 4.257114 2.562736 1.418352 3.084017 2.449770 2.831954 0.000000 4.398483 2.430552 4.366141 2.836924 5.221679 2.456591 1.420108 2.449340 0.000000 6.350042 6.298105 2.561215 3.139479 1.419821 4.095065 5.126562 3.522428 5.368412 0.000000 7.453869 7.463928 2.561409 3.720669 1.417117 4.994911 6.166441 3.973366 6.317294 2.437766 0.000000 5.390914 3.728160 3.857246 2.450885 4.446712 2.825177 2.447817 1.411431 1.409340 4.674603 5.364143 0.000000 7.697174 7.609224 3.862036 4.484484 2.461889 5.482439 6.437526 4.635396 6.541941 1.411566 2.818465 5.726953 0.000000 8.635395 8.603794 3.865754 4.912795 2.463968 6.187998 7.297199 4.989756 7.344520 2.821588 1.414751 6.305562 2.443031 0.000000 8.746119 8.672054 4.378500 5.227553 2.851479 6.396274 7.418394 5.273005 7.447187 2.451324 2.449860 6.468186 1.415593 1.412973 0.000000 1.265794 1.397640 5.477319 4.494847 6.698542 3.083280 2.550483 5.281170 3.776606 6.800831 7.990188 4.987313 8.135959 9.158423 9.227083 0.000000 2.456223 2.451042 7.007346 5.986020 8.215321 4.585168 3.842544 6.661501 4.837898 8.253150 9.516531 6.173879 9.555753 10.671030 10.693103 1.530519 0.000000 5.444222 5.558733 1.108469 2.160049 2.154629 3.143157 4.380913 2.960333 4.821564 3.456054 2.614802 4.242612 4.616333 4.027683 4.849262 5.984936 7.494640 0.000000 4.373059 4.976115 1.107592 2.153655 2.164917 2.595699 4.012346 3.448967 4.831311 2.912993 3.217795 4.601879 4.220831 4.440773 4.847827 5.123232 6.636598 1.769746 0.000000 2.198721 2.733689 2.760274 2.187377 4.042049 1.092408 2.169425 3.447045 3.439066 4.383330 5.287273 3.917435 5.783090 6.499715 6.712564 2.779703 4.302679 3.339084 2.352044 0.000000 6.366710 5.352573 2.767275 2.180185 2.829899 3.441361 3.927530 1.095632 3.441798 3.358216 3.386532 2.179639 4.240393 4.264937 4.636394 6.361160 7.754492 3.008882 3.815799 4.353813 0.000000 4.906221 2.644219 5.464179 3.935005 6.289490 3.453238 2.188211 3.443199 1.098086 6.361683 7.369181 2.177832 7.475422 8.353417 8.405269 4.038425 4.790349 5.895857 5.908349 4.346078 4.347183 0.000000 5.597669 5.531616 2.758066 2.931998 2.177395 3.563833 4.481307 3.438424 4.828785 1.096783 3.431620 4.375747 2.177340 3.918353 3.444180 5.994423 7.391576 3.819590 2.905006 3.817496 3.585557 5.773221 0.000000 7.647566 7.695450 2.761791 3.966473 2.176804 5.225078 6.406668 4.230422 6.567516 3.433504 1.097454 5.616467 3.915913 2.178018 3.441704 8.203328 9.728982 2.349370 3.430985 5.491893 3.640327 7.618857 4.339558 0.000000 6.426404 4.598582 4.737600 3.444170 5.126817 3.920852 3.438501 2.177037 2.169290 5.303729 5.880242 1.095678 6.178194 6.682227 6.820064 5.925754 7.001422 5.046100 5.575377 5.013086 2.511448 2.498502 5.093876 6.124895 0.000000 3.222771 1.023132 5.900374 4.534188 6.990949 3.377826 2.076519 4.751763 2.530726 7.040924 8.238536 3.936512 8.300803 9.342826 9.375113 2.061546 2.504011 6.390655 5.925231 3.737514 5.826792 2.293890 6.260326 8.475909 4.621690 0.000000 8.055136 7.934934 4.735634 5.176923 3.451659 6.023288 6.855514 5.288046 6.939422 2.175615 3.914625 6.214036 1.096171 3.437486 2.180411 8.444464 9.787101 5.586032 4.997133 6.309446 4.978583 7.792540 2.504176 5.012076 6.620005 8.573804 0.000000 9.597367 9.571170 4.739079 5.825415 3.452961 7.134302 8.244168 5.831282 8.242789 3.917658 2.178829 7.139034 3.438633 1.096087 2.179273 10.135336 11.656346 4.704253 5.323841 7.445749 5.013398 9.241398 5.014421 2.504063 7.437780 10.303896 4.346551 0.000000 9.772328 9.678552 5.474362 6.292845 3.947376 7.452538 8.432990 6.258240 8.403896 3.444878 3.444554 7.392471 2.183628 2.181469 1.095898 10.243773 11.690441 5.924248 5.920734 7.772915 5.568851 9.323482 4.349827 4.348198 7.656492 10.354375 2.514794 2.514430 0.000000 3.180754 2.760527 7.479494 6.373690 8.558899 5.017791 4.135481 6.926084 4.956093 8.427975 9.907925 6.317266 9.656873 10.977563 10.869390 2.190717 1.105997 8.075673 7.156814 4.853416 8.012008 4.764050 7.489808 10.220650 7.063238 2.560769 9.773825 11.998394 11.820011 0.000000 2.561609 3.368104 7.449565 6.600815 8.673243 5.186347 4.675250 7.430214 5.796405 8.717867 9.967879 7.082112 10.018503 11.128498 11.155647 2.149047 1.099254 7.923356 6.931555 4.690248 8.509358 5.839288 7.856630 10.165984 7.965535 3.572823 10.244059 12.109982 12.152425 1.791958 0.000000 3.183210 2.757344 7.464076 6.369874 8.746703 5.014293 4.131895 6.923542 4.952417 8.902636 9.988731 6.314586 10.233433 11.195932 11.310700 2.190809 1.105996 7.829186 7.188532 4.850685 8.012560 4.761052 8.101902 10.111040 7.061233 2.556570 10.527454 12.143504 12.329516 1.790916 1.792119 0.000000 C15H15NO 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 0 210.1665999999999 AuxInfo=1/0/N:17,15,13,14,12,10,11,8,9,3,6,16,5,4,7,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s6;s4;s7;s5;s5;s8s9;s10;s11;s13s14;s1s2;s16;s3;s3;s6;s8;s9;s10;s11;s12;s2;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1081660 0.1954531 0.1820853 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= 8778 NPrTT= 44953 LenC2= 7686 LenP2D= 25233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.19D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -709.323581150853 -709.272742565329 0.050838585524 -709.515894004024 -0.243151438696 -709.535538754088 -0.019644750064 -709.641464691476 -0.105925937388 -709.648709988434 -0.007245296958 -709.649542901712 -0.000832913277 -709.649675482755 -0.000132581043 -709.649682606896 -0.000007124141 -709.649721040903 -0.000038434007 -709.649720273574 0.000000767328 -709.649721377218 -0.000001103644 -709.649721400638 -0.000000023420 -709.649721411397 -0.000000010759 -709.649721412253 -0.000000000857 -709.649721412417 -0.000000000163 -709.649721412416 0.000000000001 -709.649721412 17 7.059750339767e+02 -3.769764632064e+03 1.294573318369e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084761. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.48D-15 1.01D-09 XBig12= 4.32D+02 1.00D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.48D-15 1.01D-09 XBig12= 9.67D+01 2.24D+00. 96 vectors produced by pass 2 Test12= 8.48D-15 1.01D-09 XBig12= 3.19D-01 5.36D-02. 96 vectors produced by pass 3 Test12= 8.48D-15 1.01D-09 XBig12= 9.80D-05 8.28D-04. 68 vectors produced by pass 4 Test12= 8.48D-15 1.01D-09 XBig12= 2.14D-08 1.50D-05. 9 vectors produced by pass 5 Test12= 8.48D-15 1.01D-09 XBig12= 1.80D-12 1.27D-07. 3 vectors produced by pass 6 Test12= 8.48D-15 1.01D-09 XBig12= 8.55D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 464 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.045 12.867 141.902 -9.917 5.581 125.210 405.552 30.494 287.846 -28.711 22.451 243.222 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1849.600S 2018-04-21T12:13:32.000+02:00 -18.74088 -14.04581 -10.01167 -9.95538 -9.91401 -9.91130 -9.90941 -9.90873 -9.90788 -9.90240 -9.90170 -9.90126 -9.90114 -9.90015 -9.89787 -9.89733 -9.89575 -0.95379 -0.86580 -0.77976 -0.76863 -0.71518 -0.69337 -0.67285 -0.66838 -0.65603 -0.61514 -0.57489 -0.55033 -0.53999 -0.52204 -0.51564 -0.47484 -0.45229 -0.44071 -0.43044 -0.41135 -0.41050 -0.40631 -0.39624 -0.38363 -0.36894 -0.36843 -0.36364 -0.36121 -0.35260 -0.34836 -0.34317 -0.31957 -0.31641 -0.31115 -0.30013 -0.29501 -0.28959 -0.26670 -0.22382 -0.22111 -0.21269 -0.20624 -0.19463 -0.05203 -0.03932 -0.03435 -0.02782 -0.00484 0.04315 0.08791 0.09504 0.09613 0.10299 0.10329 0.11734 0.12581 0.13379 0.13502 0.13843 0.13979 0.15003 0.15681 0.16141 0.16584 0.17507 0.17785 0.18554 0.18982 0.20111 0.21262 0.22041 0.23350 0.23822 0.24565 0.24777 0.25310 0.26590 0.27194 0.27686 0.28170 0.28541 0.29490 0.29969 0.30422 0.31676 0.32379 0.33500 0.33995 0.34783 0.35355 0.35730 0.35977 0.36859 0.37205 0.37575 0.38307 0.38510 0.39350 0.40129 0.40645 0.41060 0.41432 0.42118 0.42957 0.43512 0.44398 0.45324 0.46043 0.48553 0.48972 0.50232 0.51935 0.52291 0.52856 0.53810 0.55117 0.58104 0.59356 0.59964 0.61742 0.63030 0.63455 0.64114 0.65295 0.66907 0.67954 0.70589 0.71790 0.74616 0.76008 0.76539 0.79056 0.81570 0.83018 0.86038 0.90261 0.90812 0.91174 0.91621 0.93059 0.93826 0.95664 0.97114 0.97796 1.01009 1.02493 1.04438 1.05227 1.06102 1.07959 1.09957 1.13657 1.15173 1.16603 1.18305 1.21727 1.22588 1.25774 1.26775 1.35188 1.35850 1.39280 1.42209 1.48371 1.49195 1.67012 22.28436 22.36961 22.40808 22.54374 22.55934 22.56760 22.57314 22.60678 22.64444 22.65540 22.67886 22.69868 22.72712 22.78063 22.78974 31.48939 41.54038 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 32 O N C 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 H H H -0.259921 -0.447520 -0.709919 0.553818 0.496760 -0.591388 0.493975 -0.405750 -0.481239 -0.373966 -0.451686 -0.197609 -0.225750 -0.221713 -0.249217 0.211316 -0.799769 0.225026 0.235661 0.311983 0.247137 0.218969 0.241156 0.231570 0.223949 0.308481 0.223780 0.223886 0.226698 0.236246 0.268927 0.236109 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 O N C C C C C C C C C C C C C C C -0.259921 -0.139039 -0.249232 0.553818 0.496760 -0.279406 0.493975 -0.158613 -0.262269 -0.132809 -0.220116 0.026341 -0.001970 0.002173 -0.022519 0.211316 -0.058487 0.00000 -7.43003322e-01 1.18336388e+00 4.33571903e-01 2.49045179e+02 1.28672520e+01 1.41901922e+02 -9.91714432e+00 5.58062905e+00 1.25210480e+02 -68.5074 -6.5868 -4.4240 -0.0005 -0.0003 0.0002 5.4633 16.6030 22.5869 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 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|A|A|A -68.4587 16.4073 22.3754 51.6744 71.1529 91.5787 117.2797 196.8050 219.7495 245.7997 255.1661 319.7952 332.9234 377.7737 404.1910 439.2525 461.7764 521.1331 539.6989 556.2924 584.8394 618.2086 635.8001 648.4436 654.8283 701.4789 704.5017 736.6959 772.6434 792.7151 816.4034 853.4231 885.2389 907.2755 922.2589 933.9646 937.2455 964.3546 973.9386 976.2187 985.1213 990.6346 993.8003 1003.2771 1026.8662 1030.4221 1081.1642 1099.5564 1163.3443 1170.6940 1181.8113 1185.0566 1187.6567 1209.9923 1231.4899 1272.9088 1287.8322 1316.9036 1334.5035 1376.1229 1381.2994 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