Gaussian 09 GINC-KIMIK2065 CBGUSER 000190666 EM64L-G09RevD.01 18-Oct-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 280.19349999999986 0 1 AuxInfo=1/0/N:21,22,15,14,19,18,13,12,17,16,9,7,6,11,10,8,20,4,5,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:38OOO1N2NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s4s6;s2s7;s1;s4s10;s6;s7;s12;s13s14;s10;s11;s16;s17s18;s2s3s5;s5;s5;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9011.inp" -scrdir="/scratch/" chk=000190666.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000190666 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 16 16 16 14 14 12 12 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 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 2 0 0 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 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 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 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 21 21 21 22 22 22 8 10 9 20 20 8 11 20 21 22 7 8 12 9 13 23 24 11 16 17 14 25 15 26 15 27 28 18 29 19 30 19 31 32 33 34 35 36 37 38 1.4392 1.3938 1.4558 1.3927 1.2131 1.3239 1.4181 1.405 1.4859 1.4833 1.4124 1.456 1.4095 1.5035 1.4031 1.1131 1.1116 1.4309 1.3908 1.3985 1.3924 1.0934 1.3944 1.0932 1.4006 1.0889 1.0903 1.3958 1.0857 1.3945 1.0884 1.4114 1.0906 1.0901 1.1029 1.1012 1.1083 1.1018 1.1025 1.1076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 8 9 8 20 20 21 7 7 8 6 6 9 1 1 4 2 2 2 7 7 23 1 1 11 4 4 10 6 6 14 7 7 15 12 12 15 13 13 14 10 10 18 11 11 19 16 16 19 17 17 18 2 2 3 5 5 5 33 33 34 5 5 5 36 36 37 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 10 20 11 21 22 22 8 12 12 9 13 13 4 6 6 7 23 24 23 24 24 11 16 16 10 17 17 14 25 25 15 26 26 15 27 27 14 28 28 18 29 29 19 30 30 19 31 31 18 32 32 3 5 5 33 34 35 34 35 35 36 37 38 37 38 38 104.1248 116.3737 106.4437 115.4742 118.6699 114.9341 121.7369 119.7858 118.4771 120.4668 119.0278 120.5053 113.137 114.5435 132.3177 110.9115 109.7862 101.6668 112.0025 112.4171 109.5776 108.3971 128.1682 123.4346 107.8972 132.3728 119.7301 120.4435 119.3067 120.2498 120.7707 119.151 120.0782 119.7733 120.0996 120.1271 120.1963 119.8753 119.9283 115.593 121.8283 122.5786 117.1819 120.6644 122.1537 122.0001 119.1731 118.8268 122.0602 119.2611 118.6787 122.8889 109.9391 126.9526 108.7435 113.1929 109.9029 108.9962 107.7484 108.1141 113.2081 109.1543 109.6768 108.842 107.8843 107.9371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 10 10 8 8 20 20 20 9 9 11 11 8 8 21 21 22 22 20 20 20 22 22 22 20 20 20 21 21 21 8 8 12 12 7 7 12 12 7 7 8 8 6 6 6 13 13 13 6 6 9 9 1 1 16 16 1 1 11 11 4 4 10 10 6 6 25 25 7 7 26 26 12 12 27 27 10 10 29 29 11 11 30 30 16 16 31 31 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 8 8 10 10 9 9 9 20 20 8 8 11 11 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 9 9 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 4 6 11 16 7 23 24 3 5 1 6 10 17 2 3 2 3 33 34 35 33 34 35 36 37 38 36 37 38 9 13 9 13 1 4 1 4 14 25 14 25 2 23 24 2 23 24 15 26 15 26 4 17 4 17 18 29 18 29 19 30 19 30 15 27 15 27 14 28 14 28 13 28 13 28 19 31 19 31 18 32 18 32 17 32 17 32 0.1166 179.6835 -0.0281 179.9392 94.0081 -30.3029 -146.273 7.3308 -167.6263 -0.1537 -179.621 0.1289 -179.868 -160.7789 24.5209 -18.3369 166.9629 -150.8211 87.8907 -33.0971 65.322 -55.9662 -176.954 -78.0384 160.5677 42.5044 64.5985 -56.7955 -174.8588 -0.6403 179.2525 179.5288 -0.5784 170.8806 -9.658 -9.2864 170.175 0.2376 -179.6535 -179.5987 0.5102 177.2123 -59.7466 64.1459 -2.6789 120.3622 -115.7453 0.5775 -179.499 -179.5297 0.3937 -0.0593 179.9381 179.9715 -0.0311 -179.9525 -0.0489 0.0104 179.9139 -179.9667 0.1073 0.0366 -179.8894 0.1157 -179.8438 -179.9942 0.0463 -0.2295 179.6838 179.8478 -0.2389 -0.1221 179.9646 179.8374 -0.0759 0.0028 179.9552 -179.8999 0.0524 -0.0246 -179.9627 179.9002 -0.0379 0.0047 179.9431 -179.9478 -0.0094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11294 LenP2D= 35674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.26D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00082 0.00172 0.00589 0.00778 0.01303 0.01472 0.01561 0.01770 0.01793 0.01829 0.01842 0.01924 0.01964 0.02017 0.02061 0.02066 0.02069 0.02080 0.02103 0.02121 0.02129 0.02134 0.02149 0.02156 0.02176 0.02363 0.04257 0.06109 0.06807 0.07249 0.07267 0.07324 0.07348 0.07682 0.11753 0.13910 0.15355 0.15557 0.15946 0.15974 0.15999 0.16000 0.16000 0.16001 0.16002 0.16004 0.16028 0.16061 0.16091 0.16700 0.21997 0.21999 0.22231 0.22470 0.22639 0.24375 0.24454 0.24688 0.24841 0.24994 0.25004 0.25114 0.25235 0.25755 0.28991 0.30794 0.32197 0.32435 0.32670 0.32788 0.33050 0.33295 0.33410 0.33485 0.33581 0.34358 0.34436 0.34739 0.34779 0.34805 0.34813 0.34946 0.35018 0.35248 0.35344 0.36496 0.37177 0.38415 0.39006 0.40159 0.41335 0.41439 0.42488 0.42749 0.43165 0.45154 0.45449 0.45615 0.45887 0.46326 0.46615 0.47004 0.49759 0.52658 0.55269 0.59027 0.86420 RFO step: Lambda=-1.14624375D-08. 1 2 0.00087678 0.00000036 0.00000023 0.00000004 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 R34 R35 R36 R37 R38 R39 R40 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.73609 2.66434 2.79295 2.67844 2.38219 2.51806 2.67713 2.60914 2.77868 2.77842 2.71042 2.75939 2.69263 2.87671 2.67170 2.08757 2.08158 2.69150 2.64429 2.66567 2.65646 2.06638 2.66733 2.06581 2.67159 2.06923 2.07045 2.67640 2.06552 2.66988 2.06643 2.69177 2.06957 2.06944 2.09212 2.09284 2.07872 2.09354 2.09354 2.07389 1.81367 2.02230 1.84835 2.07106 2.16823 2.04344 2.12478 2.09026 2.06814 2.12022 2.06451 2.09845 1.97509 2.03266 2.27543 1.93906 1.90411 1.85111 1.94011 1.94636 1.87986 1.88198 2.24093 2.16027 1.90568 2.28338 2.09412 2.10989 2.07135 2.10194 2.12168 2.06468 2.09681 2.08535 2.09486 2.10298 2.09466 2.09020 2.09832 2.01911 2.13421 2.12986 2.04748 2.10864 2.12707 2.12325 2.07843 2.08150 2.12213 2.08384 2.07721 2.15434 1.93742 2.19142 1.92827 1.93037 1.89944 1.89434 1.90659 1.90459 1.92523 1.92672 1.91664 1.88758 1.90131 1.90587 0.00073 3.14156 -0.00018 3.14020 1.89282 -0.25204 -2.27247 -0.00847 3.13174 -0.00095 3.14154 0.00080 -3.13825 -3.13507 0.00511 -0.02667 3.11351 -2.13220 2.05315 -0.03894 1.04021 -1.05763 3.13347 -2.07948 2.11859 0.01626 1.02940 -1.05571 3.12514 -0.00269 3.14121 3.13578 -0.00351 3.13379 -0.00873 -0.00471 3.13596 0.00035 -3.13966 3.13892 -0.00109 3.05288 -1.10633 0.99178 -0.09106 2.03292 -2.15216 0.00518 -3.13061 -3.13414 0.01326 -0.00037 3.13901 -3.14082 -0.00144 -3.13973 0.00062 0.00048 3.14083 3.14007 0.00080 0.00124 -3.13802 0.00128 -3.14026 3.14127 -0.00028 -0.00363 3.13884 3.13206 -0.00866 0.00031 3.14102 -3.14134 -0.00062 0.00060 3.14079 -3.13975 0.00044 -0.00021 -3.14058 3.13903 -0.00134 -0.00075 3.13963 -3.14094 -0.00056 0.00002 -0.00001 0.00000 -0.00004 0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00006 -0.00004 -0.00004 0.00007 -0.00002 -0.00002 0.00007 -0.00007 0.00006 -0.00004 -0.00001 -0.00005 0.00002 0.00001 -0.00006 0.00003 0.00004 0.00003 0.00086 0.00097 0.00091 -0.00037 -0.00020 0.00004 -0.00006 -0.00001 -0.00001 0.00002 0.00020 -0.00053 -0.00035 -0.00076 -0.00076 -0.00071 -0.00025 -0.00025 -0.00020 0.00099 0.00104 0.00105 0.00045 0.00050 0.00051 0.00009 0.00016 0.00001 0.00008 0.00034 0.00044 0.00042 0.00052 -0.00005 -0.00002 -0.00013 -0.00010 -0.00062 -0.00075 -0.00066 -0.00069 -0.00082 -0.00073 -0.00005 -0.00001 0.00001 0.00006 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00004 -0.00001 0.00000 -0.00001 -0.00005 -0.00005 0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 2.73615 2.66431 2.79296 2.67831 2.38223 2.51803 2.67713 2.60912 2.77862 2.77838 2.71043 2.75940 2.69264 2.87669 2.67170 2.08759 2.08156 2.69152 2.64430 2.66567 2.65647 2.06638 2.66733 2.06581 2.67159 2.06923 2.07045 2.67640 2.06552 2.66988 2.06643 2.69177 2.06957 2.06944 2.09211 2.09286 2.07871 2.09357 2.09354 2.07388 1.81366 2.02236 1.84837 2.07107 2.16832 2.04332 2.12478 2.09025 2.06815 2.12020 2.06453 2.09845 1.97509 2.03261 2.27548 1.93903 1.90404 1.85115 1.94007 1.94639 1.87993 1.88199 2.24093 2.16026 1.90567 2.28339 2.09412 2.10989 2.07136 2.10193 2.12167 2.06468 2.09682 2.08535 2.09486 2.10297 2.09466 2.09020 2.09832 2.01912 2.13421 2.12986 2.04748 2.10863 2.12707 2.12325 2.07843 2.08150 2.12213 2.08385 2.07721 2.15432 1.93748 2.19138 1.92823 1.93044 1.89942 1.89432 1.90665 1.90452 1.92529 1.92668 1.91663 1.88753 1.90133 1.90588 0.00068 3.14159 -0.00014 3.14023 1.89368 -0.25107 -2.27157 -0.00885 3.13155 -0.00091 3.14148 0.00079 -3.13826 -3.13505 0.00531 -0.02720 3.11316 -2.13296 2.05238 -0.03965 1.03996 -1.05788 3.13327 -2.07849 2.11963 0.01731 1.02985 -1.05521 3.12565 -0.00260 3.14137 3.13579 -0.00343 3.13413 -0.00828 -0.00429 3.13648 0.00029 -3.13968 3.13878 -0.00119 3.05226 -1.10708 0.99112 -0.09175 2.03210 -2.15290 0.00513 -3.13062 -3.13412 0.01332 -0.00039 3.13899 -3.14082 -0.00145 -3.13969 0.00063 0.00050 3.14082 3.14006 0.00081 0.00124 -3.13802 0.00128 -3.14024 3.14123 -0.00029 -0.00363 3.13883 3.13201 -0.00872 0.00034 3.14106 -3.14133 -0.00061 0.00059 3.14078 -3.13974 0.00045 -0.00019 -3.14056 3.13903 -0.00134 -0.00076 3.13962 -3.14094 -0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.004038 0.000877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.904480e-08 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 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 21 21 21 22 22 22 8 10 9 20 20 8 11 20 21 22 7 8 12 9 13 23 24 11 16 17 14 25 15 26 15 27 28 18 29 19 30 19 31 32 33 34 35 36 37 38 1.4479 1.4099 1.478 1.4174 1.2606 1.3325 1.4167 1.3807 1.4704 1.4703 1.4343 1.4602 1.4249 1.5223 1.4138 1.1047 1.1015 1.4243 1.3993 1.4106 1.4057 1.0935 1.4115 1.0932 1.4137 1.095 1.0956 1.4163 1.093 1.4128 1.0935 1.4244 1.0952 1.0951 1.1071 1.1075 1.1 1.1079 1.1079 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 8 9 8 20 20 21 7 7 8 6 6 9 1 1 4 2 2 2 7 7 23 1 1 11 4 4 10 6 6 14 7 7 15 12 12 15 13 13 14 10 10 18 11 11 19 16 16 19 17 17 18 2 2 3 5 5 5 33 33 34 5 5 5 36 36 37 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 10 20 11 21 22 22 8 12 12 9 13 13 4 6 6 7 23 24 23 24 24 11 16 16 10 17 17 14 25 25 15 26 26 15 27 27 14 28 28 18 29 29 19 30 30 19 31 31 18 32 32 3 5 5 33 34 35 34 35 35 36 37 38 37 38 38 103.9156 115.8692 105.9027 118.6629 124.2307 117.0807 121.7411 119.7631 118.4955 121.4797 118.2879 120.2323 113.1645 116.4629 130.3726 111.1 109.0973 106.0608 111.1601 111.518 107.7082 107.8297 128.3957 123.7746 109.1874 130.8283 119.9842 120.8881 118.6794 120.4325 121.5634 118.2975 120.1383 119.4815 120.0268 120.4916 120.0155 119.7597 120.2248 115.6867 122.2812 122.0321 117.3117 120.8163 121.8719 121.6535 119.0852 119.2613 121.5893 119.3953 119.0153 123.4346 111.0062 125.5592 110.4817 110.6021 108.8302 108.5375 109.2393 109.1248 110.3075 110.393 109.8153 108.1503 108.9373 109.1983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 10 10 8 8 20 20 20 9 9 11 11 8 8 21 21 22 22 20 20 20 22 22 22 20 20 20 21 21 21 8 8 12 12 7 7 12 12 7 7 8 8 6 6 6 13 13 13 6 6 9 9 1 1 16 16 1 1 11 11 4 4 10 10 6 6 25 25 7 7 26 26 12 12 27 27 10 10 29 29 11 11 30 30 16 16 31 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 8 8 10 10 9 9 9 20 20 8 8 11 11 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 9 9 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 4 6 11 16 7 23 24 3 5 1 6 10 17 2 3 2 3 33 34 35 33 34 35 36 37 38 36 37 38 9 13 9 13 1 4 1 4 14 25 14 25 2 23 24 2 23 24 15 26 15 26 4 17 4 17 18 29 18 29 19 30 19 30 15 27 15 27 14 28 14 28 13 28 13 28 19 31 19 31 18 32 18 32 17 32 17 0.042 179.9981 -0.0106 179.9201 108.4506 -14.4409 -130.2031 -0.4856 179.4357 -0.0547 179.9969 0.046 -179.8086 -179.6264 0.2929 -1.5281 178.3911 -122.1661 117.6365 -2.231 59.5998 -60.5976 179.5348 -119.1454 121.3865 0.9315 58.9804 -60.4876 179.0574 -0.1542 179.9779 179.6667 -0.2012 179.553 -0.4999 -0.27 179.677 0.02 -179.8893 179.8466 -0.0627 174.9171 -63.3878 56.8248 -5.2176 116.4776 -123.3098 0.2967 -179.3708 -179.5729 0.7596 -0.0209 179.852 -179.9555 -0.0826 -179.8932 0.0357 0.0274 179.9562 179.9127 0.0461 0.0712 -179.7953 0.0736 -179.9235 179.9813 -0.0159 -0.2078 179.8423 179.4536 -0.4963 0.0176 179.9673 -179.9852 -0.0356 0.0345 179.9541 -179.8946 0.0251 -0.0119 -179.9418 179.8531 -0.0767 -0.0428 179.8873 -179.9623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:21,22,15,14,19,18,13,12,17,16,9,7,6,11,10,8,20,4,5,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:38OOO1N2NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s4s6;s2s7;s1;s4s10;s6;s7;s12;s13s14;s10;s11;s16;s17s18;s2s3s5;s5;s5;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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2.785553 4.940830 5.889370 3.762977 6.914569 1.424881 2.473161 2.479468 3.879484 4.169704 4.609834 0.000000 4.914441 2.773202 4.052938 4.490725 4.387668 2.444993 1.413801 3.799365 2.546275 6.033810 5.821559 2.811643 0.000000 4.189737 5.090503 6.107937 4.983786 6.805442 2.462301 2.858802 3.779172 4.380947 5.575200 5.956663 1.405739 2.446914 0.000000 5.076669 4.181140 5.301026 5.275650 5.650650 2.832995 2.465817 4.292466 3.855007 6.373453 6.466093 2.435344 1.411488 1.413744 0.000000 2.529141 7.897851 8.324239 3.656872 9.995273 4.936741 6.155337 3.628021 6.426987 1.399298 2.490489 5.284440 7.374543 6.676109 7.605775 0.000000 3.623893 6.515663 6.779627 2.570962 8.397878 4.999014 5.652463 3.581760 5.202679 2.454902 1.410610 6.018629 7.061053 7.356914 7.807091 2.907750 0.000000 3.743834 8.490331 8.795376 4.200088 10.506999 5.984836 7.056477 4.568220 7.057788 2.383682 2.806508 6.528945 8.367067 7.933553 8.756719 1.416289 2.476588 0.000000 4.161177 7.894185 8.119146 3.785105 9.797561 6.009663 6.846747 4.550047 6.544567 2.770749 2.411391 6.832712 8.232916 8.222657 8.842456 2.480371 1.412840 1.424424 0.000000 6.741412 1.417368 1.260602 5.078688 1.380698 4.742266 3.432622 5.321808 2.453839 7.294069 6.409134 5.824845 3.589712 5.909069 4.930722 8.663279 7.130088 9.185606 8.514904 0.000000 9.152546 3.682251 2.831491 7.474860 1.470413 7.108880 5.766829 7.750734 4.902866 9.687743 8.755656 8.063953 5.577155 7.916435 6.751919 11.036819 9.350162 11.492664 10.734196 2.452760 0.000000 8.573491 2.718189 3.697335 6.982244 1.470277 6.376796 4.955215 7.148519 4.194971 9.210611 8.341020 7.285262 4.627755 7.056173 5.817914 10.598215 9.050393 11.143538 10.453139 2.520299 2.508432 0.000000 4.418588 2.114967 2.276490 2.654944 3.844303 2.925355 2.179863 3.027999 1.104695 4.838809 3.962530 4.256195 3.256962 4.891265 4.486018 6.192119 4.786510 6.720569 6.131950 2.485667 4.850047 4.697526 0.000000 4.340102 2.073290 3.607586 2.534905 4.276560 2.886482 2.181932 2.943681 1.101522 4.741234 3.848115 4.235367 3.298034 4.901261 4.521847 6.096286 4.670343 6.616662 6.021252 3.202377 5.575244 4.594249 1.781561 0.000000 2.360613 5.924831 6.778791 3.995304 7.944023 2.172892 3.455993 2.666058 4.749970 3.759120 4.521726 1.093482 3.905024 2.174628 3.431499 4.664913 5.914681 6.004603 6.521302 6.803886 9.077560 8.342159 5.019416 4.984218 0.000000 5.897448 2.332974 3.690159 5.171882 3.523911 3.431339 2.158517 4.680944 2.721500 6.931734 6.561003 3.904794 1.093179 3.438419 2.176418 8.301522 7.706695 9.213546 8.956193 2.996223 4.712148 3.654712 3.457712 3.516600 4.998153 0.000000 4.799722 6.150455 7.119169 5.918383 7.778329 3.452904 3.953789 4.650267 5.475924 6.209548 6.770689 2.171547 3.442149 1.094988 2.183725 7.172111 8.181078 8.501971 8.936551 6.936189 8.847191 7.987415 5.966015 5.977458 2.507555 4.347747 0.000000 6.140872 4.776139 5.855853 6.355580 5.905243 3.928587 3.451428 5.388094 4.720293 7.456032 7.560328 3.430868 2.174381 2.181408 1.095633 8.668546 8.896238 9.839703 9.938088 5.405624 6.916288 5.948727 5.370398 5.420069 4.342295 2.504214 2.520892 0.000000 2.864453 8.611499 9.074887 4.500540 10.734207 5.333912 6.664872 4.197424 7.139004 2.187792 3.484742 5.395446 7.769645 6.728022 7.807509 1.093024 4.000760 2.200618 3.478918 9.404287 11.789896 11.314700 6.960959 6.874132 4.594037 8.761754 7.063866 8.826218 0.000000 4.473254 6.265853 6.440548 2.900058 7.984526 5.435013 5.832913 4.127721 5.101511 3.452144 2.183116 6.607163 7.241886 7.874623 8.148580 4.001242 1.093507 3.475049 2.196225 6.783886 8.874700 8.645734 4.628338 4.512595 6.653890 7.751916 8.777434 9.214957 5.094241 0.000000 4.673475 9.585459 9.857161 5.294264 11.596106 7.003234 8.119184 5.612218 8.151943 3.383619 3.901405 7.447484 9.409457 8.843289 9.736740 2.171005 3.456871 1.095171 2.180231 10.272387 12.566306 12.236631 7.805970 7.704228 6.831180 10.277656 9.338694 10.809833 2.528580 4.367317 0.000000 5.255573 8.650286 8.785491 4.716480 10.455226 7.041767 7.800412 5.587595 7.366710 3.865529 3.408864 7.911105 9.201862 9.295198 9.872976 3.458811 2.171220 2.177488 1.095100 9.208081 11.334210 11.121944 6.908127 6.798273 7.615947 9.873539 10.024694 10.967813 4.369093 2.527874 2.490908 0.000000 9.764977 4.320849 3.612857 8.252206 2.127678 7.592008 6.229137 8.387496 5.582669 10.413995 9.573254 8.400293 5.794611 8.071515 6.821158 11.777444 10.258538 12.320906 11.635820 3.198726 1.107100 2.793143 5.617636 6.329596 9.442691 4.847152 8.920773 6.811124 12.471568 9.843888 13.398616 12.282492 0.000000 9.868391 4.302346 3.570049 8.034080 2.129474 7.912836 6.573482 8.446463 5.548406 10.298926 9.265285 8.949295 6.482048 8.867556 7.711296 11.630385 9.729961 11.981958 11.120631 3.173307 1.107482 2.802494 5.487415 6.064986 9.952437 5.611943 9.825456 7.898317 12.441558 9.147442 13.047552 11.639307 1.797721 0.000000 8.864807 3.892772 2.338671 7.204567 2.101489 6.963547 5.726655 7.511164 4.863123 9.345723 8.420244 7.934375 5.669959 7.880628 6.825625 10.655740 8.978655 11.080549 10.326399 2.493926 1.100009 3.427454 4.573076 5.616833 8.894164 4.947129 8.812645 7.072552 11.410187 8.514776 12.133503 10.909615 1.799519 1.798554 0.000000 9.323465 3.481386 4.327491 7.573068 2.125952 7.242320 5.849915 7.885932 4.916542 9.847420 8.874190 8.230470 5.651017 8.077834 6.871930 11.213267 9.448389 11.651039 10.856882 3.234562 2.786212 1.107855 5.360535 5.148174 9.265211 4.717138 9.026735 7.025250 11.988136 8.935235 12.735016 11.443727 3.164880 2.623875 3.773509 0.000000 9.187178 3.486886 4.350041 7.778620 2.127024 6.865844 5.437477 7.796891 4.933315 9.940510 9.168986 7.606092 4.827875 7.173961 5.837374 11.337920 9.966102 11.971711 11.357414 3.247892 2.798601 1.107854 5.472246 5.435118 8.690539 3.759638 8.012490 5.761788 11.991171 9.622621 13.066478 12.071168 2.627343 3.197075 3.778103 1.794252 0.000000 7.853907 2.214082 3.881656 6.336261 2.111893 5.675548 4.292524 6.451692 3.604322 8.514392 7.694710 6.577626 4.019046 6.394109 5.218205 9.896197 8.456370 10.477402 9.839755 2.621311 3.433913 1.097456 4.314949 3.862846 7.616895 3.138251 7.336917 5.430891 10.589782 8.115317 11.566307 10.543237 3.784247 3.783175 4.210860 1.794687 1.797601 0.000000 0.4796679 0.1394236 0.1127307 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= 240 240 240 241 241 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11223 LenP2D= 35356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.75D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 241 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -990.948214072667 -990.891254249890 0.056959822777 -991.200707042128 -0.309452792238 -991.216171082121 -0.015464039993 -991.304373718238 -0.088202636117 -991.309730879880 -0.005357161642 -991.310496275184 -0.000765395304 -991.310554898792 -0.000058623608 -991.310567561077 -0.000012662285 -991.310617243003 -0.000049681927 -991.310623135417 -0.000005892414 -991.310619198668 0.000003936749 -991.310623910510 -0.000004711842 -991.310624068148 -0.000000157638 -991.310624070012 -0.000000001864 -991.310624070075 -0.000000000063 -991.310624070104 -0.000000000029 -991.310624070122 -0.000000000018 -991.310624070 18 9.872748566164e+02 -5.664105399227e+03 2.009463979108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64452577e-01 -9.70164530e-02 6.55081027e-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 33 34 35 36 37 38 8 8 8 7 7 6 6 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 1 -0.000883326 -0.005142187 -0.001075133 0.004680044 0.001311231 0.012320927 -0.016426675 0.008082162 -0.062807481 0.001551222 0.010027564 0.001530088 -0.005945598 0.021067648 0.001091508 -0.008024499 0.004791606 -0.000587872 0.001498771 0.005812799 0.000969303 -0.000154593 -0.005347407 -0.001239455 -0.007695483 0.014172755 0.007504331 -0.000006655 0.008006797 0.002006003 0.006914353 -0.016939807 -0.001647276 -0.009584832 -0.007117011 -0.002618373 0.007557255 0.007190484 0.001566713 -0.000211322 -0.009513057 -0.000748223 0.008164920 -0.008054264 0.001055153 0.004897117 -0.010061518 -0.000877106 0.010103090 0.007017685 0.004153332 -0.012788361 0.003698495 -0.002595793 -0.010439420 0.006901977 -0.001271836 0.029413865 -0.012372257 0.047496893 0.002206499 -0.013203863 -0.007346712 0.000479095 -0.013879287 0.003085790 -0.000351492 -0.002427399 0.005692215 -0.003686247 -0.004188058 -0.008767101 0.000146437 0.000549121 0.000173622 -0.000317502 0.000018429 0.000025241 -0.000551290 -0.004180861 -0.000232369 0.003099018 -0.001857981 0.000490395 -0.002268891 -0.004354353 -0.001478659 0.000775855 0.003389472 0.000913269 -0.003049927 -0.000403123 -0.000900633 -0.002183656 0.002717892 -0.000014181 0.001313520 0.000742795 0.000783980 -0.001504436 0.004398670 0.003480508 -0.001105730 -0.000392376 0.005332543 -0.000784236 0.005077113 -0.000847446 0.001983580 0.000760752 -0.001107730 0.003179528 0.003699363 -0.003508440 0.062807481 0.009890730 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -991.323033539162 -991.323048594909 -0.000015055747 -991.323048581658 0.000000013251 -991.323048626877 -0.000000045219 -991.323048642872 -0.000000015996 -991.323048643833 -0.000000000961 -991.323048643971 -0.000000000138 -991.323048643989 -0.000000000018 -991.323048644 8 9.865699417502e+02 -5.623347467345e+03 1.989572454990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O 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-0.000006481 -0.000010223 -0.000010973 -0.000010427 -0.000004064 -0.000007542 0.000001610 0.000000384 0.000000659 0.000000428 0.000012463 0.000041913 0.000011287 -0.000014001 0.000001570 0.000010123 0.000012957 -0.000020715 0.000005911 0.000005814 0.000009352 -0.000000111 -0.000003769 -0.000000392 -0.000001996 0.000005417 0.000005800 -0.000004577 0.000001767 -0.000001847 0.000001057 0.000003399 -0.000000991 0.000001676 -0.000003634 -0.000002608 0.000002955 -0.000004097 -0.000002091 -0.000000272 -0.000002225 -0.000003056 0.000000560 -0.000001683 -0.000001243 0.000000077 -0.000010469 0.000001461 0.000058901 -0.000009042 -0.000017163 0.000022076 -0.000002245 0.000009937 -0.000022356 0.000007087 -0.000006003 -0.000004967 0.000006503 -0.000002611 0.000001622 0.000003687 -0.000002439 0.000001934 0.000000360 0.000000443 0.000001388 0.000002087 -0.000000311 0.000000677 0.000001748 0.000000309 0.000000176 0.000000882 -0.000003016 0.000000940 0.000000703 -0.000001519 0.000000291 -0.000000992 -0.000001997 0.000000654 -0.000001960 -0.000002533 0.000000105 0.000002115 0.000003129 0.000003434 0.000000539 0.000008805 -0.000006851 -0.000005169 0.000005503 0.000000764 0.000004336 0.000005473 0.000002298 0.000004913 0.000002326 -0.000000327 0.000002119 0.000003019 -0.000004588 280.19349999999986 AuxInfo=1/0/N:21,22,15,14,19,18,13,12,17,16,9,7,6,11,10,8,20,4,5,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:38OOO1N2NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s4s6;s2s7;s1;s4s10;s6;s7;s12;s13s14;s10;s11;s16;s17s18;s2s3s5;s5;s5;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000190666 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:21,22,15,14,19,18,13,12,17,16,9,7,6,11,10,8,20,4,5,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:38OOO1N2NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s4s6;s2s7;s1;s4s10;s6;s7;s12;s13s14;s10;s11;s16;s17s18;s2s3s5;s5;s5;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10038.inp" -scrdir="/scratch/" chk=000190666-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000190666 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 16 16 16 14 14 12 12 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 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 2 0 0 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 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 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| 0.000158 0.000037 0.089609 0.028014 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.845496e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1655.8820694154 252 592 252 78 78 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 38 38 38 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 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:21,22,15,14,19,18,13,12,17,16,9,7,6,11,10,8,20,4,5,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:38OOO1N2NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s4s6;s2s7;s1;s4s10;s6;s7;s12;s13s14;s10;s11;s16;s17s18;s2s3s5;s5;s5;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.890155 0.000000 6.547210 2.359445 0.000000 2.321588 4.299693 4.896447 0.000000 8.036379 2.306138 2.349427 6.380928 0.000000 2.472406 3.823115 4.793520 2.535440 5.927308 0.000000 3.809101 2.474198 3.699187 3.084702 4.538218 1.434293 0.000000 1.447877 4.452970 5.203655 1.332500 6.608544 1.460204 2.528439 0.000000 4.443171 1.477964 2.770789 2.857795 3.660198 2.579710 1.522291 2.997948 0.000000 1.409910 6.506596 7.008938 2.315568 8.618581 3.619625 4.777849 2.250793 5.033890 0.000000 2.290446 5.685616 6.121213 1.416676 7.717731 3.638073 4.438455 2.194771 4.263520 1.424282 0.000000 2.785553 4.940830 5.889370 3.762977 6.914568 1.424881 2.473161 2.479468 3.879484 4.169705 4.609834 0.000000 4.914440 2.773202 4.052939 4.490725 4.387668 2.444992 1.413800 3.799364 2.546275 6.033810 5.821558 2.811642 0.000000 4.189737 5.090503 6.107937 4.983786 6.805441 2.462301 2.858801 3.779172 4.380947 5.575201 5.956663 1.405738 2.446913 0.000000 5.076668 4.181140 5.301026 5.275649 5.650650 2.832995 2.465816 4.292465 3.855007 6.373453 6.466092 2.435343 1.411488 1.413743 0.000000 2.529140 7.897851 8.324239 3.656872 9.995272 4.936741 6.155336 3.628021 6.426987 1.399298 2.490489 5.284440 7.374542 6.676109 7.605774 0.000000 3.623893 6.515664 6.779627 2.570963 8.397878 4.999015 5.652463 3.581760 5.202679 2.454902 1.410611 6.018630 7.061053 7.356915 7.807091 2.907750 0.000000 3.743834 8.490331 8.795376 4.200088 10.506998 5.984837 7.056478 4.568220 7.057788 2.383682 2.806509 6.528945 8.367067 7.933553 8.756719 1.416290 2.476588 0.000000 4.161177 7.894185 8.119147 3.785105 9.797561 6.009663 6.846747 4.550047 6.544567 2.770748 2.411390 6.832712 8.232916 8.222657 8.842456 2.480371 1.412839 1.424424 0.000000 6.741412 1.417368 1.260602 5.078688 1.380698 4.742266 3.432623 5.321808 2.453838 7.294069 6.409134 5.824845 3.589712 5.909068 4.930722 8.663278 7.130088 9.185606 8.514904 0.000000 9.152546 3.682251 2.831491 7.474860 1.470413 7.108879 5.766829 7.750734 4.902866 9.687743 8.755656 8.063952 5.577155 7.916434 6.751919 11.036819 9.350162 11.492664 10.734196 2.452760 0.000000 8.573491 2.718189 3.697335 6.982244 1.470278 6.376796 4.955215 7.148519 4.194971 9.210611 8.341020 7.285262 4.627755 7.056172 5.817915 10.598215 9.050394 11.143539 10.453140 2.520300 2.508432 0.000000 4.418588 2.114967 2.276490 2.654944 3.844303 2.925355 2.179863 3.027999 1.104695 4.838809 3.962530 4.256195 3.256962 4.891265 4.486018 6.192119 4.786510 6.720569 6.131950 2.485667 4.850046 4.697526 0.000000 4.340102 2.073289 3.607586 2.534906 4.276559 2.886482 2.181931 2.943680 1.101522 4.741234 3.848115 4.235367 3.298033 4.901260 4.521847 6.096286 4.670344 6.616662 6.021252 3.202377 5.575243 4.594249 1.781560 0.000000 2.360613 5.924831 6.778792 3.995303 7.944022 2.172893 3.455993 2.666058 4.749970 3.759121 4.521726 1.093483 3.905024 2.174628 3.431499 4.664913 5.914681 6.004604 6.521301 6.803886 9.077559 8.342159 5.019416 4.984217 0.000000 5.897447 2.332974 3.690159 5.171881 3.523911 3.431338 2.158517 4.680944 2.721499 6.931734 6.561002 3.904793 1.093180 3.438418 2.176419 8.301522 7.706695 9.213546 8.956193 2.996223 4.712148 3.654712 3.457712 3.516599 4.998153 0.000000 4.799722 6.150455 7.119169 5.918383 7.778328 3.452904 3.953788 4.650267 5.475924 6.209549 6.770689 2.171547 3.442148 1.094989 2.183724 7.172111 8.181078 8.501971 8.936550 6.936189 8.847190 7.987415 5.966015 5.977458 2.507556 4.347747 0.000000 6.140872 4.776139 5.855853 6.355580 5.905242 3.928587 3.451428 5.388094 4.720292 7.456033 7.560328 3.430868 2.174382 2.181409 1.095633 8.668546 8.896238 9.839704 9.938088 5.405624 6.916287 5.948726 5.370398 5.420069 4.342296 2.504214 2.520892 0.000000 2.864453 8.611499 9.074888 4.500540 10.734207 5.333913 6.664871 4.197424 7.139004 2.187792 3.484742 5.395446 7.769645 6.728022 7.807509 1.093024 4.000760 2.200618 3.478918 9.404287 11.789896 11.314700 6.960959 6.874132 4.594037 8.761753 7.063867 8.826219 0.000000 4.473253 6.265853 6.440548 2.900058 7.984526 5.435013 5.832913 4.127721 5.101511 3.452144 2.183116 6.607163 7.241886 7.874623 8.148580 4.001241 1.093506 3.475049 2.196225 6.783885 8.874700 8.645734 4.628338 4.512595 6.653890 7.751915 8.777434 9.214957 5.094240 0.000000 4.673475 9.585460 9.857162 5.294264 11.596106 7.003234 8.119184 5.612218 8.151943 3.383619 3.901406 7.447485 9.409457 8.843289 9.736740 2.171006 3.456871 1.095171 2.180231 10.272388 12.566306 12.236632 7.805970 7.704229 6.831180 10.277656 9.338695 10.809833 2.528580 4.367317 0.000000 5.255574 8.650286 8.785492 4.716481 10.455226 7.041768 7.800412 5.587595 7.366711 3.865529 3.408865 7.911106 9.201862 9.295198 9.872976 3.458812 2.171220 2.177488 1.095101 9.208081 11.334210 11.121945 6.908128 6.798273 7.615948 9.873540 10.024695 10.967814 4.369093 2.527875 2.490908 0.000000 9.764977 4.320849 3.612856 8.252206 2.127677 7.592008 6.229137 8.387495 5.582669 10.413995 9.573253 8.400292 5.794611 8.071515 6.821158 11.777443 10.258538 12.320906 11.635820 3.198726 1.107100 2.793143 5.617636 6.329595 9.442691 4.847152 8.920772 6.811124 12.471568 9.843888 13.398616 12.282492 0.000000 9.868391 4.302345 3.570049 8.034080 2.129474 7.912836 6.573482 8.446463 5.548405 10.298926 9.265285 8.949295 6.482048 8.867555 7.711296 11.630385 9.729961 11.981958 11.120631 3.173306 1.107483 2.802494 5.487415 6.064986 9.952437 5.611943 9.825455 7.898316 12.441558 9.147441 13.047553 11.639308 1.797721 0.000000 8.864807 3.892772 2.338671 7.204568 2.101489 6.963547 5.726656 7.511164 4.863123 9.345724 8.420244 7.934375 5.669960 7.880628 6.825625 10.655741 8.978655 11.080549 10.326399 2.493926 1.100009 3.427454 4.573076 5.616833 8.894164 4.947130 8.812646 7.072552 11.410187 8.514776 12.133503 10.909615 1.799519 1.798553 0.000000 9.323464 3.481386 4.327491 7.573068 2.125953 7.242319 5.849915 7.885932 4.916542 9.847420 8.874190 8.230470 5.651017 8.077834 6.871930 11.213267 9.448389 11.651039 10.856882 3.234562 2.786212 1.107855 5.360535 5.148174 9.265210 4.717138 9.026734 7.025250 11.988135 8.935235 12.735016 11.443727 3.164879 2.623875 3.773509 0.000000 9.187177 3.486886 4.350040 7.778620 2.127024 6.865844 5.437477 7.796890 4.933315 9.940510 9.168985 7.606091 4.827875 7.173960 5.837374 11.337919 9.966102 11.971711 11.357413 3.247892 2.798600 1.107854 5.472245 5.435117 8.690539 3.759638 8.012490 5.761787 11.991170 9.622621 13.066478 12.071169 2.627342 3.197074 3.778103 1.794253 0.000000 7.853907 2.214082 3.881656 6.336261 2.111892 5.675548 4.292525 6.451692 3.604321 8.514392 7.694710 6.577626 4.019046 6.394109 5.218206 9.896197 8.456371 10.477402 9.839755 2.621311 3.433912 1.097455 4.314949 3.862846 7.616896 3.138251 7.336917 5.430891 10.589782 8.115317 11.566307 10.543237 3.784246 3.783173 4.210859 1.794686 1.797601 0.000000 C17H16N2O3 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 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:21,22,15,14,19,18,13,12,17,16,9,7,6,11,10,8,20,4,5,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:38OOO1N2NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s4s6;s2s7;s1;s4s10;s6;s7;s12;s13s14;s10;s11;s16;s17s18;s2s3s5;s5;s5;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4796679 0.1394236 0.1127307 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= 13530 NPrTT= 69888 LenC2= 11223 LenP2D= 35356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.75D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 241 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -990.969245456417 -990.852450924240 0.116794532177 -991.199479767337 -0.347028843097 -991.203055742043 -0.003575974706 -991.290069416775 -0.087013674732 -991.321807272630 -0.031737855855 -991.322821502507 -0.001014229877 -991.323010599967 -0.000189097460 -991.323030967713 -0.000020367746 -991.323040931266 -0.000009963553 -991.323044526064 -0.000003594798 -991.323040985144 0.000003540919 -991.323046880962 -0.000005895818 -991.323046970482 -0.000000089521 -991.323046972129 -0.000000001646 -991.323046972183 -0.000000000055 -991.323046972222 -0.000000000039 -991.323046972 17 9.865700241886e+02 -5.623347815955e+03 1.989572675379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 7.07D+02 1.92D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.86D+02 2.85D+00. 114 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 1.07D+00 1.08D-01. 114 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 4.76D-04 1.63D-03. 90 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 7.26D-08 2.62D-05. 15 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 7.93D-12 1.98D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 2.36D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 564 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.664 46.509 241.579 -9.128 8.262 108.212 559.775 90.778 493.990 -32.275 25.082 188.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4033.500S 2017-10-18T05:49:21.000+02:00 -18.83520 -18.79217 -18.73478 -14.03618 -14.01288 -10.03536 -10.00320 -9.97226 -9.94617 -9.94616 -9.93586 -9.92993 -9.92876 -9.92581 -9.92419 -9.92009 -9.91871 -9.91612 -9.91519 -9.91498 -9.91211 -9.90840 -1.03157 -0.99706 -0.91670 -0.86060 -0.85986 -0.79741 -0.78156 -0.71743 -0.70607 -0.68981 -0.67051 -0.66148 -0.65226 -0.61484 -0.59265 -0.57099 -0.55403 -0.54189 -0.52705 -0.49752 -0.47756 -0.47487 -0.46942 -0.45331 -0.43355 -0.43016 -0.42627 -0.42197 -0.41335 -0.40482 -0.40281 -0.39014 -0.38564 -0.38179 -0.37789 -0.36103 -0.36025 -0.35387 -0.35065 -0.34569 -0.33737 -0.33594 -0.32098 -0.31724 -0.31612 -0.30702 -0.30105 -0.29138 -0.25281 -0.24847 -0.23805 -0.22724 -0.22561 -0.21980 -0.20716 -0.20408 -0.09032 -0.04245 -0.03985 -0.03014 0.00238 0.01064 0.04941 0.05989 0.08264 0.08626 0.09712 0.09926 0.10157 0.10275 0.10454 0.12302 0.12531 0.12821 0.13504 0.13722 0.14193 0.14333 0.15052 0.15605 0.16011 0.16311 0.16781 0.17545 0.18200 0.19331 0.20267 0.20626 0.21031 0.21656 0.21797 0.21826 0.22303 0.23586 0.24455 0.24919 0.25446 0.26249 0.26504 0.26858 0.27504 0.27751 0.28750 0.29825 0.30142 0.30592 0.30940 0.31136 0.32256 0.32637 0.32913 0.34052 0.34248 0.34603 0.35078 0.35685 0.36334 0.36964 0.37254 0.38171 0.38802 0.39033 0.39524 0.39691 0.40204 0.40485 0.40982 0.41372 0.42065 0.42265 0.42893 0.44009 0.44498 0.45795 0.46647 0.46891 0.47318 0.48249 0.48618 0.50105 0.50853 0.54247 0.56372 0.56618 0.59052 0.59874 0.60784 0.61236 0.61754 0.62744 0.63154 0.64304 0.64667 0.66574 0.66808 0.68343 0.69235 0.69832 0.71467 0.73949 0.75647 0.77391 0.77886 0.82301 0.82915 0.85163 0.85929 0.87845 0.88918 0.90227 0.91093 0.91947 0.92847 0.95202 0.96424 0.97164 0.97572 0.98377 0.99901 1.00293 1.00841 1.02719 1.03640 1.05759 1.07391 1.09237 1.10872 1.12978 1.13463 1.14248 1.15737 1.17358 1.18311 1.19198 1.22187 1.23719 1.25598 1.28286 1.28626 1.34502 1.37713 1.44654 1.45452 1.48224 1.53050 1.68400 1.74030 1.80693 22.26935 22.37000 22.38400 22.49922 22.51811 22.52884 22.55899 22.57349 22.57678 22.59545 22.62052 22.63282 22.65251 22.68759 22.70877 22.75807 22.78357 31.48661 31.56422 41.52065 41.54239 41.55746 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 33 34 35 36 37 38 O O O N N C C 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 H -0.274183 -0.336752 -0.297436 -0.068941 -0.142304 0.166712 0.279133 0.062995 -0.384294 0.234061 0.045100 -0.341141 -0.356750 -0.241270 -0.236041 -0.360658 -0.342030 -0.211636 -0.218617 0.317680 -0.609535 -0.622549 0.274212 0.254806 0.267119 0.256811 0.232409 0.230160 0.253875 0.256474 0.231510 0.230823 0.222024 0.223850 0.278636 0.224415 0.220366 0.280967 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 20 21 22 O O O N N C C C C C C C C C C C C C C C C C -0.274183 -0.336752 -0.297436 -0.068941 -0.142304 0.166712 0.279133 0.062995 0.144724 0.234061 0.045100 -0.074022 -0.099939 -0.008861 -0.005882 -0.106783 -0.085556 0.019873 0.012205 0.317680 0.114976 0.103199 0.00000 3.93186063e-01 3.58636164e-01 -6.89458260e-01 3.27664482e+02 4.65089735e+01 2.41579189e+02 -9.12823911e+00 8.26183892e+00 1.08212427e+02 -4.3297 -3.8730 -0.0009 -0.0007 -0.0006 4.6629 11.9266 19.1670 34.8665 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7153 18.9109 34.8384 49.9146 66.7425 89.6588 97.5890 118.8236 136.2882 138.1179 177.2233 205.2398 227.0386 248.0067 254.8460 266.4399 298.3475 321.4107 346.9121 364.2185 412.3302 425.6865 446.1179 510.1941 519.6602 543.6234 565.6268 573.5106 576.1004 607.4349 614.1326 674.8227 680.4875 688.1220 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