Gaussian 09 GINC-KIMIK2068 CBGUSER 000212265 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 329.65649999999977 0 1 AuxInfo=1/0/N:23,18,19,21,16,17,15,13,22,14,20,11,9,10,24,12,1,4,5,6,7,8,3,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,22.2,23.1/rA:38ClOO1NN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;;s2s9;s4;s3s4s9;s9;;s10;s11;s11;s14s16;s14s17;s1s13;s15s20;s2;s14;s5s6s22;s4;s13;s15;s16;s17;s18;s19;s21;s22;s22;s23;s23;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10545.inp" -scrdir="/scratch/" chk=000212265.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 000212265 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 35 16 16 14 14 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 2 2 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 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 2 2 3 4 4 4 5 5 6 6 7 7 9 9 9 10 11 11 13 13 14 14 14 15 15 16 16 17 17 18 19 20 21 22 22 22 23 23 23 20 10 22 12 11 12 25 7 24 8 24 8 38 10 12 13 15 16 17 20 26 18 19 23 21 27 18 28 19 29 30 31 21 32 24 33 34 35 36 37 1.7198 1.3987 1.4522 1.2211 1.4365 1.3979 1.0325 1.3562 1.3669 1.2933 1.425 1.3719 1.0208 1.4033 1.5029 1.4061 1.4039 1.4034 1.4109 1.3948 1.098 1.4017 1.4064 1.4942 1.393 1.0891 1.3961 1.0945 1.3919 1.0889 1.0892 1.0892 1.4014 1.0918 1.4875 1.1135 1.1064 1.0992 1.0975 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 11 12 7 8 5 5 8 6 10 10 12 2 2 9 4 4 16 3 3 4 9 9 20 18 18 19 10 10 21 11 11 18 11 11 19 14 14 16 14 14 17 1 1 13 15 15 20 2 2 2 24 24 33 14 14 14 35 35 36 5 5 6 2 4 4 4 5 6 7 7 7 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 22 12 25 25 24 24 8 38 38 7 12 13 13 9 15 15 16 17 17 4 9 9 20 26 26 19 23 23 21 27 27 18 28 28 19 29 29 16 30 30 17 31 31 13 21 21 20 32 32 24 33 34 33 34 34 35 36 37 36 37 37 6 22 22 115.9678 125.0399 115.8158 118.8988 103.8769 107.3611 111.6883 122.7855 125.4717 108.0323 125.8544 117.9621 116.1431 119.5604 117.885 122.327 122.4515 117.3212 120.2204 122.8268 121.0394 116.1213 119.6397 119.3455 121.0081 119.2123 120.9492 119.8382 119.1684 119.8801 120.9387 119.5 120.4398 120.0594 119.5502 120.7157 119.7285 120.8281 120.0502 119.1217 120.6876 119.8074 119.5038 119.0919 118.8871 122.0207 118.8766 120.6997 120.4237 109.241 101.5545 110.8083 111.6914 112.1665 110.8871 111.2947 112.7219 111.1715 107.015 107.3077 107.0405 109.037 127.074 123.8431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 10 10 10 12 12 25 25 11 11 25 25 24 24 7 7 24 8 8 5 38 12 12 13 13 10 10 13 13 10 10 12 12 2 2 9 9 4 4 17 17 4 4 16 16 9 9 26 26 19 19 23 23 18 18 23 23 18 18 18 19 19 19 10 10 27 27 11 11 28 28 11 11 29 29 1 1 13 13 2 2 33 33 34 34 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 22 22 10 10 22 22 22 11 11 11 11 12 12 12 12 7 7 24 24 8 24 24 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 23 23 23 23 23 23 21 21 21 21 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 24 24 9 15 24 33 34 16 17 16 17 3 9 3 9 8 38 6 22 7 5 22 6 6 2 15 2 15 3 4 3 4 20 26 20 26 21 27 21 27 18 28 18 28 19 29 19 29 1 21 1 21 16 30 16 30 17 31 17 31 35 36 37 35 36 37 20 32 20 32 14 30 14 30 14 31 14 31 15 32 15 32 5 6 5 6 5 6 108.1237 -77.2294 -85.0826 156.8227 38.9836 -17.8827 163.0691 167.8968 -11.1514 1.6551 -179.6218 175.7118 -5.5651 -0.6487 176.8003 0.6322 -176.9614 0.0044 -0.413 177.2753 0.4159 -176.9506 -8.6298 176.9704 173.7779 -0.6219 -152.1334 29.1188 25.4976 -153.2501 -0.0258 179.0441 -177.8521 1.2178 -173.6114 5.1004 0.8777 179.5895 -178.6746 1.6416 0.3468 -179.337 178.6629 -2.1948 -0.4076 178.7347 -179.792 0.4163 1.1539 -178.6378 -0.2044 179.834 179.9957 0.0342 0.1423 -179.4716 179.9444 0.3304 -121.5382 -1.2923 118.8989 58.6632 178.9092 -60.8997 -0.4686 179.4469 -179.1664 0.7492 -0.0394 179.9225 179.6457 -0.3924 0.1611 179.7763 -178.9898 0.6254 -179.9561 0.128 -0.1641 179.9201 75.9992 -101.2617 -172.4605 10.2787 -47.2643 135.4749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 228 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= 15576 NPrTT= 79946 LenC2= 13277 LenP2D= 42057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.86D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00297 0.00578 0.00823 0.00952 0.01329 0.01512 0.01541 0.01605 0.01733 0.01789 0.01804 0.02002 0.02023 0.02057 0.02068 0.02094 0.02098 0.02102 0.02103 0.02114 0.02121 0.02129 0.02130 0.02147 0.02362 0.02964 0.03571 0.04432 0.06023 0.06623 0.06992 0.07179 0.07219 0.08305 0.10978 0.14355 0.15090 0.15789 0.15892 0.15933 0.15999 0.16000 0.16001 0.16008 0.16020 0.16076 0.16101 0.16333 0.19898 0.20878 0.21427 0.22052 0.22672 0.22941 0.23360 0.23597 0.24137 0.24521 0.24951 0.24996 0.25011 0.25320 0.26722 0.28844 0.30566 0.31105 0.31970 0.32260 0.33039 0.33229 0.33357 0.33748 0.33809 0.33910 0.33981 0.34047 0.34607 0.34897 0.34907 0.34918 0.35112 0.35646 0.36405 0.39314 0.40000 0.40957 0.41428 0.41925 0.42325 0.43452 0.43783 0.44254 0.44344 0.44824 0.45180 0.45315 0.45638 0.45880 0.46442 0.49426 0.49620 0.50947 0.53290 0.59962 0.61098 0.82402 0.88795 RFO step: Lambda=-4.16444402D-07. 1 2 3 0.00156984 0.00000176 0.00000000 0.00000071 0.00000029 0.00000029 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 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 3.44409 2.68236 2.79245 2.40683 2.68619 2.61848 1.94648 2.57811 2.58907 2.55921 2.64009 2.63055 1.92857 2.70187 2.87446 2.67973 2.67239 2.68324 2.68909 2.64751 2.06812 2.67731 2.68482 2.87028 2.66630 2.06498 2.66814 2.06182 2.65750 2.07459 2.07268 2.07303 2.65845 2.06658 2.83053 2.07996 2.08553 2.09199 2.08542 2.09043 2.09807 2.23657 2.03709 2.00948 1.76754 1.87299 2.00277 2.14451 2.13588 1.82043 2.22802 2.05486 2.00030 2.03818 2.13278 2.11222 2.16369 2.04088 2.07862 2.16156 2.09186 2.02966 2.10741 2.03916 2.13658 2.05178 2.12166 2.10974 2.09755 2.11549 2.06942 2.08386 2.08131 2.11801 2.10360 2.08917 2.09037 2.13340 2.08004 2.06975 2.11511 2.08626 2.08181 2.08422 2.07889 2.12005 2.07403 2.09951 2.10961 1.96694 1.81602 1.92241 1.89822 1.94304 1.91245 1.94362 1.94470 1.94558 1.87748 1.86819 1.88063 1.96103 2.17823 2.14393 -2.91608 0.22607 -1.55155 2.67830 0.62985 -0.02821 3.11196 3.10257 -0.04044 0.00372 -3.12275 -3.12720 0.02951 -0.00242 3.13295 0.00393 -3.13925 0.00238 -0.00419 3.13896 0.00004 -3.13537 -0.01732 3.12372 3.12163 -0.02051 3.06922 -0.08685 -0.06980 3.05731 0.00474 -3.12894 -3.13915 0.01035 -3.12070 0.06210 0.02147 -3.07891 -3.14036 0.00448 0.00268 -3.13566 3.14001 -0.01239 -0.00294 3.12785 -3.13808 0.01035 -0.00485 -3.13960 -0.00354 3.13794 3.13412 -0.00757 0.00328 -3.13458 -3.13442 0.01091 -1.99460 0.10174 2.20344 1.14294 -3.04391 -0.94221 -0.00613 -3.13876 3.09533 -0.03730 0.00059 -3.14090 3.13886 -0.00262 -0.00010 3.13777 -3.13088 0.00699 3.13871 -0.01189 -0.00970 3.12288 1.62069 -1.52265 -2.65828 0.48157 -0.54942 2.59043 0.00000 0.00007 -0.00001 -0.00002 0.00004 0.00002 0.00001 0.00003 -0.00005 -0.00008 0.00001 0.00020 0.00001 -0.00006 0.00001 0.00002 0.00001 0.00004 0.00000 -0.00005 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00004 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00006 0.00014 -0.00005 -0.00009 0.00007 0.00002 -0.00012 0.00007 0.00005 0.00003 0.00004 0.00001 -0.00005 0.00006 -0.00006 0.00000 0.00010 -0.00007 -0.00003 0.00012 -0.00009 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00010 0.00003 0.00004 0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00006 0.00006 -0.00003 -0.00003 0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 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-0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00007 0.00009 -0.00008 0.00013 -0.00006 -0.00030 0.00033 0.00015 0.00027 -0.00034 -0.00006 -0.00002 -0.00004 0.00000 0.00002 0.00001 0.00004 0.00003 -0.00033 0.00030 -0.00175 -0.00189 0.00051 0.00014 -0.00004 -0.00081 -0.00062 -0.00111 -0.00092 0.00049 0.00093 0.00078 0.00122 -0.00015 0.00016 0.00011 0.00032 -0.00006 -0.00004 -0.00024 0.00014 -0.00018 0.00046 0.00059 0.00027 0.00040 -0.00039 -0.00081 -0.00021 -0.00063 -0.00009 0.00002 -0.00026 -0.00014 -0.00022 -0.00065 -0.00037 -0.00080 0.00031 0.00040 0.00012 0.00021 -0.00028 -0.00038 -0.00011 -0.00020 -0.00019 -0.00026 -0.00031 -0.00038 0.00002 -0.00008 0.00006 -0.00004 0.00000 0.00003 -0.00004 -0.00001 0.00040 0.00038 0.00040 0.00044 0.00042 0.00044 0.00001 -0.00001 0.00042 0.00040 -0.00008 0.00002 -0.00017 -0.00007 0.00004 0.00002 0.00013 0.00011 0.00024 0.00026 0.00030 0.00033 -0.00051 -0.00028 -0.00011 0.00012 -0.00021 0.00002 3.44412 2.68259 2.79231 2.40676 2.68621 2.61847 1.94648 2.57818 2.58886 2.55902 2.64018 2.63111 1.92858 2.70170 2.87452 2.67976 2.67245 2.68327 2.68908 2.64745 2.06811 2.67730 2.68481 2.87027 2.66621 2.06498 2.66814 2.06180 2.65748 2.07460 2.07269 2.07302 2.65852 2.06657 2.83050 2.08002 2.08554 2.09199 2.08542 2.09041 2.09787 2.23689 2.03699 2.00926 1.76779 1.87297 2.00237 2.14481 2.13600 1.82059 2.22809 2.05489 2.00021 2.03847 2.13246 2.11226 2.16387 2.04074 2.07858 2.16183 2.09163 2.02962 2.10734 2.03929 2.13652 2.05176 2.12165 2.10976 2.09756 2.11533 2.06960 2.08386 2.08137 2.11795 2.10362 2.08916 2.09035 2.13342 2.08004 2.06973 2.11512 2.08627 2.08179 2.08420 2.07882 2.12014 2.07395 2.09965 2.10955 1.96664 1.81634 1.92255 1.89850 1.94269 1.91240 1.94360 1.94466 1.94558 1.87750 1.86820 1.88067 1.96105 2.17791 2.14423 -2.91783 0.22418 -1.55104 2.67844 0.62980 -0.02902 3.11134 3.10147 -0.04136 0.00421 -3.12182 -3.12642 0.03074 -0.00257 3.13311 0.00404 -3.13893 0.00232 -0.00422 3.13872 0.00017 -3.13554 -0.01686 3.12431 3.12190 -0.02011 3.06883 -0.08766 -0.07001 3.05668 0.00465 -3.12892 -3.13941 0.01021 -3.12093 0.06145 0.02111 -3.07970 -3.14005 0.00488 0.00280 -3.13545 3.13972 -0.01277 -0.00304 3.12765 -3.13828 0.01009 -0.00516 -3.13998 -0.00353 3.13786 3.13418 -0.00762 0.00328 -3.13455 -3.13446 0.01090 -1.99420 0.10212 2.20384 1.14338 -3.04348 -0.94177 -0.00612 -3.13877 3.09575 -0.03691 0.00051 -3.14088 3.13869 -0.00270 -0.00005 3.13778 -3.13074 0.00709 3.13895 -0.01163 -0.00940 3.12321 1.62018 -1.52293 -2.65839 0.48169 -0.54963 2.59045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000034 0.007473 0.001570 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.020148e-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 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 6 6 7 7 9 9 9 10 11 11 13 13 14 14 14 15 15 16 16 17 17 18 19 20 21 22 22 22 23 23 23 20 10 22 12 11 12 25 7 24 8 24 8 38 10 12 13 15 16 17 20 26 18 19 23 21 27 18 28 19 29 30 31 21 32 24 33 34 35 36 37 1.8225 1.4194 1.4777 1.2736 1.4215 1.3856 1.03 1.3643 1.3701 1.3543 1.3971 1.392 1.0206 1.4298 1.5211 1.4181 1.4142 1.4199 1.423 1.401 1.0944 1.4168 1.4207 1.5189 1.4109 1.0927 1.4119 1.0911 1.4063 1.0978 1.0968 1.097 1.4068 1.0936 1.4979 1.1007 1.1036 1.107 1.1036 1.1062 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 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 10 11 11 12 7 8 5 5 8 6 10 10 12 2 2 9 4 4 16 3 3 4 9 9 20 18 18 19 10 10 21 11 11 18 11 11 19 14 14 16 14 14 17 1 1 13 15 15 20 2 2 2 24 24 33 14 14 14 35 35 36 5 5 6 2 4 4 4 5 6 7 7 7 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 22 12 25 25 24 24 8 38 38 7 12 13 13 9 15 15 16 17 17 4 9 9 20 26 26 19 23 23 21 27 27 18 28 28 19 29 29 16 30 30 17 31 31 13 21 21 20 32 32 24 33 34 33 34 34 35 36 37 36 37 37 6 22 22 120.2103 128.1462 116.7166 115.1347 101.2726 107.3146 114.7505 122.8715 122.3771 104.3032 127.6559 117.735 114.6089 116.7792 122.1993 121.0215 123.9701 116.934 119.0959 123.8485 119.8549 116.291 120.746 116.8355 122.4169 117.5586 121.5619 120.8791 120.1809 121.2089 118.5692 119.3962 119.2503 121.3533 120.5273 119.7005 119.7694 122.2346 119.1773 118.588 121.187 119.5339 119.2788 119.4173 119.1116 121.4701 118.8332 120.2932 120.8716 112.6974 104.0502 110.1457 108.7603 111.3277 109.5755 111.3613 111.4231 111.4736 107.5715 107.0393 107.7523 112.3586 124.8034 122.8379 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 22 22 10 10 10 12 12 25 25 11 11 25 25 24 24 7 7 24 8 8 5 38 12 12 13 13 10 10 13 13 10 10 12 12 2 2 9 9 4 4 17 17 4 4 16 16 9 9 26 26 19 19 23 23 18 18 23 23 18 18 18 19 19 19 10 10 27 27 11 11 28 28 11 11 29 29 1 1 13 13 2 2 33 33 34 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 22 10 10 22 22 22 11 11 11 11 12 12 12 12 7 7 24 24 8 24 24 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 23 23 23 23 23 23 21 21 21 21 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 24 9 15 24 33 34 16 17 16 17 3 9 3 9 8 38 6 22 7 5 22 6 6 2 15 2 15 3 4 3 4 20 26 20 26 21 27 21 27 18 28 18 28 19 29 19 29 1 21 1 21 16 30 16 30 17 31 17 31 35 36 37 35 36 37 20 32 20 32 14 30 14 30 14 31 14 31 15 32 15 32 5 6 5 6 5 -167.079 12.9531 -88.8974 153.4552 36.0877 -1.6161 178.3023 177.7644 -2.3172 0.2134 -178.9201 -179.1754 1.6911 -0.1386 179.5048 0.225 -179.8657 0.1364 -0.2398 179.8489 0.0021 -179.6433 -0.9924 178.9759 178.8563 -1.1754 175.8534 -4.9764 -3.9994 175.1709 0.2719 -179.2752 -179.8599 0.593 -178.8031 3.5583 1.2303 -176.4083 -179.9296 0.2565 0.1536 -179.6603 179.9092 -0.7099 -0.1683 179.2126 -179.7989 0.5931 -0.2776 -179.8857 -0.203 179.7909 179.572 -0.434 0.1877 -179.598 -179.589 0.6253 -114.2821 5.8294 126.2477 65.4856 -174.4029 -53.9846 -0.3511 -179.8378 177.3493 -2.1374 0.0339 -179.9601 179.8437 -0.1503 -0.0055 179.7807 -179.386 0.4002 179.8351 -0.6813 -0.5557 178.9279 92.8585 -87.2414 -152.3083 27.5919 -31.4793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 329.65649999999977 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74381 1.22405 0.97435 1.00985 1.08803 0.92339 1.79253 1.79720 1.79931 0.22760 0.22746 0.22757 0.79973 0.85644 0.88022 0.71322 0.82641 0.88575 1.13226 0.85946 0.93452 0.91314 1.20463 1.05260 1.20035 0.37416 0.23428 0.41583 1.13241 0.85926 0.96714 0.84671 1.30069 1.04759 1.07224 0.42507 0.32498 0.26123 1.15916 0.83104 0.82049 0.78082 0.97004 1.10985 1.03219 0.14845 0.41567 0.23465 1.16001 0.82999 0.90891 0.82872 0.98006 0.89792 0.95950 0.14085 0.26072 0.07754 1.16006 0.82989 0.91919 0.80419 0.94172 0.88944 1.01349 0.09195 0.27697 0.20366 1.15942 0.83084 0.87026 0.67945 0.90081 1.10708 1.03187 0.14126 0.37752 0.22910 1.16024 0.82976 0.93989 0.80267 1.08945 0.85796 0.83614 0.21295 0.22186 0.03770 1.17430 0.81374 0.75373 0.46985 0.91509 0.88067 0.83477 -0.06236 -0.02412 0.08558 1.17437 0.81378 0.76863 0.32462 0.85753 0.87347 0.82763 -0.01936 0.02921 0.07714 1.17437 0.81407 0.76295 0.31136 0.80923 0.88289 0.89095 -0.12244 -0.02325 0.02371 1.17442 0.81391 0.78631 0.25703 0.89887 0.79937 0.83185 0.10218 0.13975 0.09140 1.17435 0.81393 0.75059 0.56020 0.90423 0.90037 0.82225 -0.03491 0.21696 0.20390 1.17437 0.81404 0.75888 0.35832 0.90730 0.84859 0.84099 -0.11667 -0.03776 -0.02626 1.17433 0.81402 0.75237 0.52300 0.91213 0.89598 0.83249 0.00618 0.21030 0.22552 1.17433 0.81402 0.75165 0.53806 0.94279 0.84021 0.85611 0.07233 0.15953 0.19196 1.17432 0.81404 0.74950 0.53939 0.92542 0.86254 0.85354 0.11397 0.18499 0.21670 1.17437 0.81399 0.75141 0.55042 0.92333 0.85732 0.84738 0.11299 0.21712 0.20532 1.17435 0.81403 0.75166 0.53543 0.92656 0.85512 0.85018 0.10841 0.15236 0.18255 1.17435 0.81396 0.75101 0.63035 0.87977 0.87470 0.85152 -0.01772 0.05786 0.16251 1.17436 0.81405 0.75415 0.51172 0.95376 0.86234 0.80998 0.15523 0.02131 0.13323 1.17435 0.81410 0.74408 0.66747 0.94097 0.75377 0.92291 0.14241 0.05527 0.16052 1.17416 0.81430 0.72442 0.72285 0.88820 0.92964 0.93207 0.15285 0.24216 0.24451 1.17444 0.81400 0.79221 0.31100 0.86462 0.83219 0.85928 0.00159 0.24040 -0.03048 0.47933 0.16462 0.50441 0.19961 0.51397 0.23161 0.50612 0.19651 0.51788 0.24515 0.51986 0.24357 0.51932 0.24558 0.51245 0.22857 0.50433 0.24174 0.50938 0.25368 0.51115 0.26000 0.51422 0.25993 0.51076 0.25784 0.47768 0.14631 0.5221 2.9032 -0.6971 3.0310 -138.8964 -143.5739 -139.2105 15.1536 -7.5242 -0.5201 1.6639 -3.0136 1.3497 15.1536 -7.5242 -0.5201 -130.3371 60.4974 -28.0738 -11.2359 21.9221 -50.2802 -60.5437 40.6379 -17.9074 -3.3281 -8865.8519 -2531.8904 -865.8465 182.8456 -365.7312 -50.2655 -4.6485 -357.6113 97.8006 -1963.1843 -1700.8396 -567.1215 -43.0784 -161.1504 -77.2794 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 0 329.65649999999977 AuxInfo=1/0/N:23,18,19,21,16,17,15,13,22,14,20,11,9,10,24,12,1,4,5,6,7,8,3,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,22.2,23.1/rA:38ClOO1NN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;;s2s9;s4;s3s4s9;s9;;s10;s11;s11;s14s16;s14s17;s1s13;s15s20;s2;s14;s5s6s22;s4;s13;s15;s16;s17;s18;s19;s21;s22;s22;s23;s23;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.041318 0.000000 5.259256 4.264943 0.000000 6.508124 2.671544 2.346942 0.000000 7.192438 3.376352 7.298600 5.869413 0.000000 8.618647 3.326640 7.228549 5.261665 2.298955 0.000000 8.242525 4.368378 8.177112 6.627022 1.364280 2.168706 0.000000 9.070941 4.411591 8.188108 6.365541 2.321464 1.354276 1.392028 0.000000 4.123391 2.426485 2.421717 2.469990 5.094493 5.521930 6.118561 6.392087 0.000000 4.622876 1.419442 3.764039 3.012094 3.741881 4.374651 4.859332 5.227421 1.429770 0.000000 7.769452 3.893027 2.973662 1.421468 6.988080 5.998431 7.606622 7.128367 3.845283 4.419653 0.000000 5.248008 2.999306 1.273639 1.385639 6.093428 5.984473 6.981805 6.976921 1.521097 2.648631 2.524627 0.000000 2.791538 3.716222 2.753090 3.718187 5.888877 6.681222 6.939908 7.408922 1.418052 2.437669 4.989888 2.474075 0.000000 10.492257 6.552333 5.356561 4.284203 9.412474 7.949214 9.818643 9.045523 6.694612 7.255861 2.864825 5.292871 7.756664 0.000000 4.104095 2.480717 4.893826 4.421879 3.335577 4.696022 4.563525 5.291395 2.475510 1.414166 5.832102 3.920720 2.818956 8.667249 0.000000 8.118035 5.157308 2.903533 2.508440 8.303267 7.391422 8.934760 8.483956 4.577054 5.450272 1.419910 3.072147 5.452099 2.476832 6.835896 0.000000 8.928593 4.197056 4.374002 2.424454 6.975834 5.564253 7.431013 6.722382 4.861625 5.092786 1.423003 3.754757 6.140640 2.462801 6.472597 2.450744 0.000000 9.509407 6.335071 4.267605 3.775592 9.396601 8.232437 9.927138 9.325479 5.973787 6.775766 2.444944 4.478329 6.861700 1.416771 8.177142 1.411920 2.804945 0.000000 10.202026 5.590283 5.369886 3.725412 8.258589 6.659433 8.612419 7.774883 6.193042 6.494721 2.456734 4.969256 7.415170 1.420746 7.878172 2.827942 1.406286 2.426579 0.000000 1.822532 4.218985 4.153074 4.912918 5.632823 6.885737 6.732192 7.448085 2.450510 2.800360 6.258785 3.788516 1.401001 9.074826 2.425760 6.822177 7.308846 8.233493 8.636163 0.000000 2.792032 3.762089 5.058038 5.216998 4.481490 6.028301 5.638661 6.497764 2.860465 2.448845 6.632845 4.375120 2.449431 9.497229 1.410944 7.437167 7.471731 8.831748 8.859335 1.406792 0.000000 6.932892 1.477702 5.718568 4.010924 2.542299 2.542616 3.578048 3.651599 3.783873 2.511822 5.067319 4.458401 4.938944 7.491027 2.930950 6.409440 5.052641 7.475045 6.362761 5.147812 4.335336 0.000000 11.963683 8.018975 6.774051 5.802750 10.785669 9.179877 11.113553 10.243573 8.209854 8.766786 4.383692 6.793501 9.248440 1.518887 10.176836 3.870806 3.854775 2.562610 2.557456 10.578989 11.016068 8.881559 0.000000 7.466129 2.476954 6.627593 4.898850 1.370077 1.397077 2.114032 2.216324 4.630290 3.319837 5.898019 5.368036 5.689871 8.205144 3.430571 7.268159 5.749518 8.283885 7.003712 5.743902 4.782435 1.497854 9.550991 0.000000 6.649428 1.800923 3.221000 1.030034 4.957915 4.277446 5.711595 5.427839 2.534069 2.539849 2.097152 2.047781 3.932180 4.798951 3.922862 3.401441 2.553399 4.541914 3.957051 4.922032 4.940666 3.040564 6.289677 3.913271 0.000000 2.958264 4.570947 2.313203 3.953795 6.929682 7.579723 7.933980 8.331483 2.147031 3.416138 5.030428 2.577781 1.094399 7.623946 3.912972 5.201371 6.320652 6.576014 7.484404 2.191893 3.452544 5.884794 9.066503 6.670115 4.418501 0.000000 4.950395 2.750486 5.887148 5.116740 2.489086 4.190296 3.786824 4.660334 3.470429 2.189835 6.480718 4.829502 3.910768 9.244766 1.092738 7.601818 6.928500 8.890858 8.327248 3.409540 2.158581 2.622978 10.731114 2.841454 4.445910 5.004836 0.000000 7.439285 5.384643 2.191233 2.756653 8.565089 7.921927 9.280630 8.975391 4.294023 5.392410 2.172684 2.789482 4.917184 3.466907 6.706416 1.091071 3.437397 2.187931 3.918984 6.316636 7.108324 6.744493 4.749645 7.644406 3.769973 4.482537 7.581458 0.000000 8.939673 3.624152 4.881283 2.629623 6.120530 4.564163 6.522324 5.753167 4.823279 4.739643 2.185912 4.012271 6.196512 3.452837 6.039833 3.446252 1.097828 3.902714 2.171624 7.222637 7.177773 4.241519 4.728259 4.842189 2.304947 6.558981 6.341257 4.344952 0.000000 9.935347 7.290464 4.695553 4.664791 10.391717 9.295522 10.940431 10.369633 6.676725 7.609613 3.431802 5.156282 7.409559 2.173794 8.988427 2.163002 3.901726 1.096817 3.423706 8.805684 9.529131 8.483070 2.767057 9.313816 5.511638 6.977208 9.764781 2.504652 4.999495 0.000000 11.092299 6.102136 6.403734 4.589564 8.485850 6.669954 8.720972 7.750754 7.021609 7.154851 3.445168 5.903066 8.305007 2.181391 8.494232 3.924880 2.165637 3.425597 1.096998 9.466657 9.571222 6.664120 2.763206 7.191275 4.633211 8.453522 8.828455 5.015889 2.487878 4.337399 0.000000 2.928529 4.653868 6.118493 6.294342 4.707965 6.549967 5.825933 6.858951 3.953991 3.441282 7.712946 5.467799 3.440656 10.577092 2.177920 8.530489 8.512900 9.924604 9.907934 2.180321 1.093586 4.987059 12.095827 5.268557 5.968486 4.361238 2.485446 8.192160 8.164812 10.620366 10.588834 0.000000 7.839979 2.045676 6.012203 4.049408 3.371224 2.665464 4.193758 3.945963 4.403064 3.321974 4.858145 4.768975 5.669823 7.003364 3.949917 6.232863 4.594139 7.153129 5.797899 6.040413 5.334566 1.100669 8.315960 2.124965 3.062394 6.527014 3.699546 6.712523 3.698493 8.195343 5.980077 6.025381 0.000000 6.638534 2.127182 6.089244 4.668870 2.745689 3.398464 3.980016 4.339950 3.997401 2.671960 5.809597 4.888789 4.953331 8.305981 2.682710 7.080917 5.919187 8.203906 7.235178 4.941074 3.990066 1.103614 9.710204 2.159623 3.794179 5.951211 2.221395 7.311585 5.174294 9.172135 7.573088 4.503344 1.800948 0.000000 12.518159 8.349775 7.361236 6.279885 11.128881 9.474392 11.490452 10.595992 8.699227 9.177238 4.892891 7.320341 9.783318 2.181164 10.580487 4.493456 4.238631 3.261764 2.921620 11.092869 11.472852 9.097009 1.107033 9.841240 6.690649 9.645481 11.088210 5.386724 5.010036 3.481580 2.897796 12.544821 8.426505 9.877138 0.000000 12.166375 8.699003 6.917781 6.307193 11.570308 10.069367 11.936425 11.121963 8.612507 9.315869 4.897185 7.134492 9.530124 2.179293 10.727441 4.081888 4.640436 2.671999 3.473338 10.899293 11.460245 9.667048 1.103559 10.373864 6.923747 9.223723 11.361042 4.771594 5.605214 2.416553 3.830239 12.550336 9.166394 10.464321 1.783536 0.000000 12.513326 8.368234 7.408473 6.286308 10.900212 9.158624 11.093243 10.132145 8.710971 9.184601 4.900384 7.345539 9.789608 2.181939 10.575856 4.548140 4.191855 3.330312 2.847599 11.091041 11.465275 9.166563 1.106206 9.678819 6.681545 9.656962 11.071976 5.463544 4.932724 3.591549 2.755492 12.530322 8.595878 10.070005 1.779579 1.784926 0.000000 8.549345 5.273114 8.933034 7.511496 2.100994 3.145487 1.020556 2.121498 6.835200 5.604438 8.516499 7.776975 7.522404 10.739378 5.132441 9.814647 8.378698 10.822738 9.552479 7.176894 6.041183 4.527897 12.029429 3.101949 6.632038 8.517423 4.317892 10.118568 7.490361 11.818296 9.660722 6.072622 5.190291 4.820894 12.438914 12.837134 11.976922 0.000000 0.2225840 0.1297837 0.0844867 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= 264 264 264 264 264 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 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 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= 15576 NPrTT= 79946 LenC2= 12607 LenP2D= 39113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.14D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 255 256 256 256 256 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1500.51710972079 -1499.98524474112 0.531864979662 -1500.47219524158 -0.486950500455 -1500.78502760224 -0.312832360660 -1500.83890978114 -0.053882178901 -1500.87707598613 -0.038166204987 -1500.88292065795 -0.005844671820 -1500.88389290702 -0.000972249075 -1500.88399890810 -0.000106001074 -1500.88401114958 -0.000012241481 -1500.88405408951 -0.000042939930 -1500.88405920326 -0.000005113754 -1500.88405577014 0.000003433117 -1500.88406040338 -0.000004633237 -1500.88406054938 -0.000000145995 -1500.88406055294 -0.000000003567 -1500.88406055336 -0.000000000418 -1500.88406055333 0.000000000034 -1500.88406055340 -0.000000000072 -1500.88406055 19 1.495871829192e+03 -7.788881189551e+03 2.657903225733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250466 IEndB= 250466 NGot= 402653184 MDV= 402495811 LenX= 402495811 LenY= 402419194 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. 2.05394837e-01 1.14220566e+00 -2.74262549e-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 17 8 8 7 7 7 7 7 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 0.035555695 -0.026098154 0.019294524 -0.001372180 -0.008174974 -0.014522316 -0.007876249 -0.037355755 0.058449747 -0.006998264 -0.000637487 -0.002399281 0.027803738 -0.001222125 -0.001398048 0.030663044 0.008812213 -0.036415958 0.013793109 0.001184987 -0.008089587 -0.054417032 -0.005270680 0.032681379 -0.000973201 -0.004534057 0.001515275 0.004322898 -0.001498073 -0.005478526 0.018878236 0.006598293 -0.003341487 0.003351174 0.034005553 -0.057308133 -0.001552676 -0.005488288 0.004818276 -0.007187557 -0.002549652 0.001025347 -0.002150381 0.002109832 -0.000623410 0.007889841 -0.010251387 0.010274085 0.003443073 0.001724222 -0.002546042 -0.001327274 -0.001043536 0.001053073 -0.001961079 0.001915269 -0.002908349 -0.020966513 0.013900777 -0.010280224 0.008594732 0.004131132 -0.000646516 -0.006034384 0.013050120 -0.008158127 -0.011102712 -0.002449174 0.000440172 -0.021634008 0.005802688 0.017342451 0.003630153 -0.002249234 0.006927940 -0.000533694 0.002821375 -0.001358844 0.000528190 0.002553233 -0.002705512 -0.001622807 0.002575055 -0.002698730 0.002932519 0.003570283 -0.002443036 -0.002272816 -0.003200687 0.002394572 -0.003427878 0.002206315 -0.002647400 0.001641347 -0.000147187 -0.000015727 -0.000850636 0.004551840 0.012841246 -0.001319159 0.000041896 -0.000188306 -0.002489551 -0.000620790 -0.004374943 0.000493115 -0.003094874 0.002993526 -0.003431596 0.003629055 0.000380886 -0.002019217 0.000701975 -0.001883996 0.058449747 0.014148271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1500.90976007289 -1500.91004326219 -0.000283189304 -1500.91003909928 0.000004162912 -1500.91004688323 -0.000007783950 -1500.91006704831 -0.000020165080 -1500.91006954234 -0.000002494029 -1500.91006703084 0.000002511493 -1500.91007218608 -0.000005155235 -1500.91007238060 -0.000000194516 -1500.91007238194 -0.000000001350 -1500.91007238218 -0.000000000237 -1500.91007238222 -0.000000000037 -1500.91007238225 -0.000000000034 -1500.91007238 13 1.494806347232e+03 -7.500520330876e+03 2.514092414642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250466 IEndB= 250466 NGot= 402653184 MDV= 402495811 LenX= 402495811 LenY= 402419194 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.705456 -18.835085 -18.733663 -14.152244 -14.118986 -14.102496 -14.078323 -14.033332 -10.010813 -10.009219 -10.008321 -9.998834 -9.973651 -9.946834 -9.942619 -9.937116 -9.933808 -9.926856 -9.908555 -9.904822 -9.900776 -9.896832 -9.892464 -9.888006 -9.184440 -7.010303 -6.996414 -6.996083 -1.096094 -1.005828 -0.947575 -0.919033 -0.857883 -0.853954 -0.820134 -0.775230 -0.767704 -0.727737 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194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22402 0.97464 1.01025 1.08872 0.92792 1.78911 1.79699 1.80140 0.22839 0.22771 0.22794 0.74960 0.85053 0.90051 0.70068 0.85067 0.95822 1.13229 0.85943 0.93494 0.91910 1.13364 1.02405 1.28029 0.35613 0.25284 0.45729 1.13251 0.85920 0.97021 0.86680 1.30918 1.02707 1.04419 0.45643 0.22205 0.39620 1.15914 0.83105 0.82330 0.76618 0.96898 1.02412 1.13113 0.11140 0.19766 0.46254 1.16010 0.82991 0.91758 0.81816 1.11683 0.85274 0.84816 0.25052 0.14064 0.09602 1.16013 0.82986 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0.76211 0.07553 0.17851 0.25247 1.17439 0.81406 0.75127 0.54513 0.92079 0.92217 0.76998 0.12432 0.06903 0.24642 1.17446 0.81397 0.74316 0.68457 0.82370 0.89032 0.83257 -0.03402 -0.03389 0.23871 1.17439 0.81405 0.75368 0.53912 0.93884 0.90216 0.77061 0.15626 -0.02478 0.21758 1.17435 0.81418 0.74444 0.65761 1.01566 0.70293 0.89561 0.22170 0.02704 0.11706 1.17420 0.81432 0.72324 0.73095 0.87981 0.92736 0.92292 0.15972 0.25086 0.22784 1.17443 0.81404 0.79440 0.29693 0.80734 0.87306 0.88148 0.09421 0.08170 0.04009 0.47824 0.14608 0.50131 0.18994 0.51193 0.21802 0.50578 0.18595 0.51580 0.26068 0.51636 0.25455 0.51613 0.25546 0.51110 0.23000 0.50863 0.22863 0.50830 0.24573 0.50773 0.26253 0.51130 0.26300 0.50836 0.26439 0.48035 0.14859 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 Cl O O N N N N N 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 -0.051132 -0.349998 -0.283838 -0.475494 -0.030657 -0.113477 -0.355243 0.011734 0.063082 0.310469 0.468522 0.134382 -0.253570 0.452862 -0.328405 -0.340981 -0.454727 -0.416123 -0.337563 -0.133558 -0.241922 -0.370580 -0.811220 0.142303 0.375678 0.308748 0.270052 0.308269 0.223523 0.229096 0.228410 0.258905 0.262749 0.245965 0.229739 0.225700 0.227245 0.371059 0.00000 2.75649231e-01 2.80041210e+00 -2.32759146e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7006 7.1179 -0.5916 7.1768 -140.9166 -134.7215 -143.4730 26.8639 5.8539 5.4653 -1.2129 4.9822 -3.7693 26.8639 5.8539 5.4653 -230.0324 126.6917 -48.4084 16.1877 27.3360 -36.7701 -21.9323 52.7704 19.3967 35.5317 -8868.8229 -5560.4791 -638.3383 -489.3146 -628.8725 -232.6736 -102.7751 -671.9069 -338.9116 -2402.9891 -1673.8532 -972.7644 -52.0486 -14.4842 -200.5487 0 -1500.9100724 4.966E-9 5.156E-5 -0.9017435,3.7041239,-2.8023805,19.9726507,4.3522395,4.0632834 C01[X(C16H14Cl1N5O2)] 0.2756492 2.8004121 -0.2327591 @ 0.000003250 0.000003492 -0.000001951 -0.000056401 0.000080428 0.000032397 0.000084464 0.000027939 0.000006331 -0.000021322 -0.000018643 -0.000006479 -0.000113631 -0.000051860 -0.000084815 0.000018066 0.000065804 0.000091247 0.000289034 0.000054308 0.000137827 -0.000209129 -0.000081255 -0.000139841 0.000016047 0.000108008 0.000011341 0.000020455 -0.000134355 0.000032647 -0.000001486 0.000016515 0.000034472 -0.000054217 -0.000025671 -0.000031755 0.000053763 -0.000009924 0.000005769 -0.000004911 0.000002732 0.000002288 0.000051598 -0.000009258 0.000025811 -0.000032913 -0.000038147 -0.000019168 -0.000006294 0.000001458 0.000003425 0.000001319 0.000013663 -0.000019031 0.000009782 -0.000004850 0.000008358 -0.000057715 -0.000046512 -0.000011128 -0.000019083 0.000050930 -0.000016495 0.000043055 0.000026651 -0.000031550 -0.000014178 0.000001227 0.000007506 0.000019056 -0.000060667 0.000000920 0.000028902 0.000007281 -0.000027961 -0.000001300 -0.000008859 -0.000004096 -0.000015147 -0.000000467 -0.000037068 -0.000025050 0.000007076 0.000006550 -0.000001499 0.000004752 0.000007840 -0.000001907 0.000000294 0.000000789 0.000002016 0.000004465 0.000001530 0.000005252 -0.000021044 -0.000000225 -0.000013061 -0.000004210 -0.000033482 -0.000005123 0.000016523 0.000035573 0.000003435 0.000001692 0.000001765 0.000004602 0.000005313 0.000004352 0.000002891 0.000007952 -0.000003901 -0.000002620 0.000007216 0.000010206 329.65649999999977 AuxInfo=1/0/N:23,18,19,21,16,17,15,13,22,14,20,11,9,10,24,12,1,4,5,6,7,8,3,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,22.2,23.1/rA:38ClOO1NN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;;s2s9;s4;s3s4s9;s9;;s10;s11;s11;s14s16;s14s17;s1s13;s15s20;s2;s14;s5s6s22;s4;s13;s15;s16;s17;s18;s19;s21;s22;s22;s23;s23;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000212265 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H14ClN5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 329.65649999999977 0 1 AuxInfo=1/0/N:23,18,19,21,16,17,15,13,22,14,20,11,9,10,24,12,1,4,5,6,7,8,3,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,22.2,23.1/rA:38ClOO1NN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;;s2s9;s4;s3s4s9;s9;;s10;s11;s11;s14s16;s14s17;s1s13;s15s20;s2;s14;s5s6s22;s4;s13;s15;s16;s17;s18;s19;s21;s22;s22;s23;s23;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12363.inp" -scrdir="/scratch/" chk=000212265-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 000212265 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 35 16 16 14 14 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 2 2 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 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| 0.000286 0.000066 0.136089 0.028078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.460676e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1990.7115523846 276 644 276 89 89 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 0 329.65649999999977 AuxInfo=1/0/N:23,18,19,21,16,17,15,13,22,14,20,11,9,10,24,12,1,4,5,6,7,8,3,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,22.2,23.1/rA:38ClOO1NN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;;s2s9;s4;s3s4s9;s9;;s10;s11;s11;s14s16;s14s17;s1s13;s15s20;s2;s14;s5s6s22;s4;s13;s15;s16;s17;s18;s19;s21;s22;s22;s23;s23;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.041318 0.000000 5.259255 4.264942 0.000000 6.508123 2.671543 2.346942 0.000000 7.192437 3.376352 7.298599 5.869413 0.000000 8.618646 3.326640 7.228548 5.261665 2.298954 0.000000 8.242525 4.368379 8.177113 6.627022 1.364280 2.168706 0.000000 9.070941 4.411592 8.188108 6.365541 2.321464 1.354276 1.392028 0.000000 4.123391 2.426485 2.421717 2.469990 5.094492 5.521930 6.118561 6.392087 0.000000 4.622876 1.419442 3.764039 3.012094 3.741881 4.374651 4.859333 5.227421 1.429769 0.000000 7.769451 3.893026 2.973662 1.421468 6.988079 5.998431 7.606622 7.128368 3.845282 4.419652 0.000000 5.248008 2.999306 1.273639 1.385638 6.093427 5.984473 6.981805 6.976921 1.521097 2.648631 2.524626 0.000000 2.791538 3.716222 2.753090 3.718186 5.888876 6.681221 6.939908 7.408922 1.418052 2.437669 4.989888 2.474075 0.000000 10.492256 6.552333 5.356561 4.284204 9.412474 7.949214 9.818644 9.045523 6.694612 7.255861 2.864826 5.292870 7.756664 0.000000 4.104095 2.480717 4.893825 4.421879 3.335577 4.696021 4.563526 5.291395 2.475510 1.414166 5.832101 3.920720 2.818956 8.667249 0.000000 8.118035 5.157308 2.903533 2.508440 8.303267 7.391422 8.934760 8.483956 4.577054 5.450272 1.419910 3.072147 5.452099 2.476832 6.835896 0.000000 8.928593 4.197056 4.374002 2.424454 6.975834 5.564253 7.431014 6.722383 4.861625 5.092786 1.423003 3.754757 6.140640 2.462801 6.472597 2.450743 0.000000 9.509407 6.335071 4.267606 3.775592 9.396601 8.232438 9.927139 9.325480 5.973788 6.775766 2.444945 4.478329 6.861701 1.416770 8.177142 1.411920 2.804945 0.000000 10.202026 5.590282 5.369887 3.725412 8.258588 6.659433 8.612419 7.774883 6.193042 6.494720 2.456734 4.969256 7.415170 1.420747 7.878172 2.827943 1.406286 2.426580 0.000000 1.822531 4.218985 4.153074 4.912919 5.632823 6.885737 6.732192 7.448085 2.450510 2.800360 6.258785 3.788517 1.401001 9.074826 2.425760 6.822178 7.308846 8.233493 8.636163 0.000000 2.792032 3.762089 5.058038 5.216997 4.481490 6.028301 5.638661 6.497764 2.860464 2.448845 6.632844 4.375120 2.449430 9.497229 1.410944 7.437166 7.471731 8.831748 8.859334 1.406792 0.000000 6.932892 1.477702 5.718568 4.010924 2.542299 2.542616 3.578049 3.651599 3.783872 2.511822 5.067318 4.458401 4.938944 7.491027 2.930950 6.409440 5.052641 7.475046 6.362761 5.147813 4.335336 0.000000 11.963683 8.018975 6.774051 5.802750 10.785668 9.179878 11.113553 10.243574 8.209855 8.766786 4.383693 6.793501 9.248440 1.518887 10.176836 3.870806 3.854775 2.562609 2.557457 10.578990 11.016068 8.881559 0.000000 7.466128 2.476954 6.627593 4.898850 1.370076 1.397077 2.114032 2.216324 4.630289 3.319837 5.898019 5.368036 5.689871 8.205145 3.430571 7.268159 5.749518 8.283886 7.003712 5.743902 4.782434 1.497854 9.550992 0.000000 6.649427 1.800922 3.221000 1.030034 4.957914 4.277445 5.711595 5.427839 2.534068 2.539848 2.097153 2.047781 3.932180 4.798952 3.922862 3.401441 2.553400 4.541915 3.957051 4.922032 4.940665 3.040563 6.289678 3.913271 0.000000 2.958264 4.570947 2.313203 3.953795 6.929681 7.579722 7.933980 8.331483 2.147032 3.416137 5.030427 2.577781 1.094399 7.623946 3.912972 5.201371 6.320652 6.576014 7.484404 2.191893 3.452544 5.884794 9.066503 6.670115 4.418501 0.000000 4.950394 2.750487 5.887148 5.116740 2.489087 4.190296 3.786825 4.660335 3.470429 2.189836 6.480718 4.829502 3.910767 9.244766 1.092738 7.601818 6.928501 8.890859 8.327248 3.409540 2.158581 2.622979 10.731115 2.841454 4.445910 5.004836 0.000000 7.439284 5.384642 2.191233 2.756653 8.565088 7.921927 9.280630 8.975391 4.294022 5.392410 2.172684 2.789481 4.917184 3.466907 6.706415 1.091071 3.437397 2.187932 3.918984 6.316636 7.108323 6.744493 4.749645 7.644406 3.769973 4.482537 7.581458 0.000000 8.939673 3.624152 4.881283 2.629624 6.120530 4.564164 6.522325 5.753168 4.823279 4.739643 2.185912 4.012271 6.196512 3.452836 6.039833 3.446252 1.097828 3.902714 2.171623 7.222638 7.177773 4.241520 4.728259 4.842190 2.304948 6.558981 6.341258 4.344952 0.000000 9.935347 7.290463 4.695553 4.664791 10.391716 9.295522 10.940432 10.369634 6.676725 7.609612 3.431802 5.156282 7.409559 2.173793 8.988427 2.163002 3.901726 1.096816 3.423706 8.805685 9.529131 8.483070 2.767057 9.313816 5.511639 6.977208 9.764781 2.504653 4.999495 0.000000 11.092298 6.102135 6.403733 4.589563 8.485849 6.669954 8.720972 7.750754 7.021609 7.154850 3.445169 5.903065 8.305006 2.181391 8.494232 3.924880 2.165636 3.425597 1.096997 9.466657 9.571222 6.664120 2.763206 7.191275 4.633211 8.453521 8.828455 5.015889 2.487877 4.337398 0.000000 2.928529 4.653868 6.118492 6.294341 4.707965 6.549966 5.825933 6.858951 3.953991 3.441282 7.712946 5.467799 3.440656 10.577092 2.177920 8.530488 8.512900 9.924604 9.907933 2.180321 1.093586 4.987059 12.095826 5.268557 5.968485 4.361238 2.485446 8.192159 8.164812 10.620366 10.588833 0.000000 7.839978 2.045676 6.012202 4.049407 3.371224 2.665463 4.193758 3.945964 4.403063 3.321974 4.858144 4.768975 5.669823 7.003364 3.949917 6.232862 4.594139 7.153129 5.797899 6.040413 5.334566 1.100669 8.315960 2.124965 3.062393 6.527014 3.699546 6.712522 3.698493 8.195342 5.980077 6.025380 0.000000 6.638534 2.127182 6.089243 4.668870 2.745689 3.398464 3.980016 4.339950 3.997400 2.671960 5.809596 4.888789 4.953331 8.305981 2.682709 7.080917 5.919187 8.203906 7.235178 4.941075 3.990066 1.103614 9.710205 2.159622 3.794178 5.951211 2.221395 7.311585 5.174294 9.172135 7.573087 4.503344 1.800947 0.000000 12.518158 8.349774 7.361236 6.279885 11.128880 9.474392 11.490451 10.595992 8.699226 9.177237 4.892891 7.320340 9.783317 2.181164 10.580486 4.493456 4.238631 3.261764 2.921620 11.092868 11.472851 9.097008 1.107033 9.841240 6.690649 9.645480 11.088209 5.386724 5.010034 3.481579 2.897796 12.544820 8.426504 9.877137 0.000000 12.166376 8.699002 6.917782 6.307193 11.570308 10.069367 11.936426 11.121963 8.612507 9.315869 4.897185 7.134493 9.530124 2.179292 10.727441 4.081889 4.640436 2.671999 3.473339 10.899294 11.460245 9.667048 1.103558 10.373865 6.923748 9.223723 11.361042 4.771595 5.605214 2.416553 3.830239 12.550336 9.166393 10.464320 1.783536 0.000000 12.513326 8.368235 7.408474 6.286308 10.900212 9.158625 11.093243 10.132146 8.710971 9.184601 4.900385 7.345539 9.789608 2.181940 10.575856 4.548140 4.191855 3.330312 2.847600 11.091041 11.465275 9.166564 1.106206 9.678819 6.681546 9.656963 11.071977 5.463545 4.932724 3.591548 2.755492 12.530322 8.595878 10.070005 1.779579 1.784925 0.000000 8.549344 5.273114 8.933034 7.511496 2.100994 3.145487 1.020556 2.121498 6.835199 5.604438 8.516498 7.776974 7.522403 10.739378 5.132440 9.814647 8.378698 10.822738 9.552479 7.176894 6.041183 4.527896 12.029429 3.101948 6.632037 8.517423 4.317892 10.118568 7.490361 11.818296 9.660722 6.072621 5.190291 4.820893 12.438914 12.837134 11.976922 0.000000 C16H14ClN5O2 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 0 329.65649999999977 AuxInfo=1/0/N:23,18,19,21,16,17,15,13,22,14,20,11,9,10,24,12,1,4,5,6,7,8,3,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,22.2,23.1/rA:38ClOO1NN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;;s2s9;s4;s3s4s9;s9;;s10;s11;s11;s14s16;s14s17;s1s13;s15s20;s2;s14;s5s6s22;s4;s13;s15;s16;s17;s18;s19;s21;s22;s22;s23;s23;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2225840 0.1297837 0.0844867 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= 15576 NPrTT= 79946 LenC2= 12607 LenP2D= 39113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.14D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 256 256 256 256 256 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1500.55102167847 -1499.88427076031 0.666750918167 -1500.49784852125 -0.613577760949 -1500.81777353784 -0.319925016581 -1500.85846978542 -0.040696247585 -1500.90333335804 -0.044863572624 -1500.90858904418 -0.005255686133 -1500.90978419410 -0.001195149924 -1500.90989480826 -0.000110614162 -1500.90990410707 -0.000009298812 -1500.91005610935 -0.000152002272 -1500.91005530546 0.000000803884 -1500.91005498590 0.000000319561 -1500.91006256201 -0.000007576107 -1500.91006276432 -0.000000202313 -1500.91006277200 -0.000000007676 -1500.91006277274 -0.000000000747 -1500.91006277283 -0.000000000087 -1500.91006277280 0.000000000034 -1500.91006277 19 1.494806360319e+03 -7.500520363589e+03 2.514092388112e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250918 IEndB= 250918 NGot= 402653184 MDV= 402495359 LenX= 402495359 LenY= 402418742 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= 402652524 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= 690000000 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= 1.66D-14 1.00D-09 XBig12= 8.12D+02 1.68D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 2.81D+02 3.90D+00. 114 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 1.07D+00 1.17D-01. 114 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.30D-03 3.89D-03. 98 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 4.19D-07 3.81D-05. 23 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 3.99D-11 6.33D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 5.91D-15 7.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 580 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.167 35.301 261.798 0.951 8.256 112.024 619.479 74.274 528.334 2.109 29.908 192.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4875.900S 2017-11-18T21:14:11.000+01:00 -100.70547 -18.83509 -18.73366 -14.15225 -14.11899 -14.10250 -14.07833 -14.03333 -10.01082 -10.00922 -10.00832 -9.99884 -9.97365 -9.94682 -9.94262 -9.93711 -9.93381 -9.92686 -9.90854 -9.90482 -9.90077 -9.89683 -9.89246 -9.88801 -9.18445 -7.01031 -6.99643 -6.99610 -1.09610 -1.00583 -0.94757 -0.91903 -0.85788 -0.85395 -0.82013 -0.77523 -0.76770 -0.72774 -0.71418 -0.69326 -0.67257 -0.67050 -0.66477 -0.62965 -0.60914 -0.58991 -0.56546 -0.56296 -0.55559 -0.53954 -0.51481 -0.51033 -0.48485 -0.47987 -0.47237 -0.46295 -0.44364 -0.42974 -0.42491 -0.41271 -0.40687 -0.40040 -0.39418 -0.37842 -0.37061 -0.36963 -0.36564 -0.36420 -0.35935 -0.35589 -0.34229 -0.33414 -0.33286 -0.33095 -0.32196 -0.31673 -0.31021 -0.30384 -0.30066 -0.29252 -0.28175 -0.27818 -0.27145 -0.26108 -0.24479 -0.22077 -0.21792 -0.20664 -0.18620 -0.11911 -0.08709 -0.07971 -0.05236 -0.03266 -0.02634 -0.01780 0.01152 0.01470 0.03464 0.05635 0.07876 0.08880 0.09153 0.09484 0.10090 0.10906 0.11135 0.11729 0.11960 0.12497 0.12888 0.13855 0.14756 0.15111 0.15706 0.15893 0.16579 0.16893 0.17775 0.18116 0.18465 0.18976 0.20100 0.20791 0.21416 0.22893 0.23525 0.25073 0.25207 0.25510 0.26055 0.26322 0.26926 0.27492 0.28063 0.28242 0.28556 0.30020 0.30551 0.30806 0.31217 0.31572 0.32481 0.32966 0.34039 0.34470 0.34731 0.35451 0.35664 0.35957 0.36247 0.36940 0.37421 0.37921 0.38185 0.38779 0.39411 0.39728 0.39869 0.40124 0.40450 0.40575 0.41738 0.42362 0.43048 0.43400 0.43610 0.43984 0.44381 0.45381 0.46030 0.46522 0.47406 0.48598 0.49103 0.50247 0.50712 0.51575 0.52445 0.53113 0.53532 0.54214 0.54391 0.58147 0.58653 0.59524 0.60055 0.60825 0.62241 0.63336 0.63365 0.64211 0.64866 0.66611 0.67370 0.68812 0.71253 0.72504 0.73844 0.75200 0.77085 0.77859 0.78768 0.79751 0.80020 0.80612 0.83057 0.85525 0.88114 0.89132 0.89899 0.90299 0.93751 0.94875 0.95489 0.96151 0.97060 0.98126 0.99382 1.00521 1.02073 1.02907 1.04085 1.04556 1.06910 1.07588 1.09499 1.11976 1.13829 1.15128 1.16915 1.18104 1.21905 1.23773 1.26587 1.27471 1.28262 1.29799 1.31780 1.33575 1.35810 1.36414 1.39069 1.44194 1.46450 1.49119 1.73784 1.77294 5.87329 5.90674 5.90937 8.81510 22.24967 22.33051 22.37682 22.48468 22.54634 22.55421 22.56026 22.58201 22.60242 22.61941 22.66176 22.66245 22.68284 22.71431 22.76885 22.78838 31.24490 31.36164 31.42288 31.45574 31.53081 41.52097 41.57312 217.71779 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 Cl O O N N N N N 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 -0.051142 -0.349942 -0.283853 -0.475385 -0.030617 -0.113445 -0.355253 0.011747 0.063180 0.310369 0.468668 0.134353 -0.253521 0.453063 -0.328386 -0.341174 -0.454742 -0.416306 -0.337460 -0.133579 -0.241960 -0.370614 -0.811288 0.142210 0.375665 0.308712 0.270038 0.308242 0.223546 0.229096 0.228365 0.258919 0.262754 0.245976 0.229737 0.225711 0.227252 0.371064 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 23 24 Cl O O N N N N N C C C C C C C C C C C C C C C C -0.051142 -0.349942 -0.283853 -0.099720 -0.030617 -0.113445 0.015810 0.011747 0.063180 0.310369 0.468668 0.134353 0.055191 0.453063 -0.058347 -0.032932 -0.231196 -0.187210 -0.109095 -0.133579 0.016958 0.138116 -0.128587 0.142210 0.00000 -1.38580424e+00 2.39695497e+00 5.54213160e-01 3.56167206e+02 3.53013951e+01 2.61797760e+02 9.51456381e-01 8.25586817e+00 1.12023725e+02 -30.8590 -2.5825 0.0013 0.0015 0.0016 1.4072 4.1983 18.6162 21.1938 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 -30.8080 18.4731 21.1386 26.3367 39.8802 47.5139 68.5881 79.9456 98.4445 133.4061 150.0927 167.3184 178.2185 192.9375 211.7020 250.1282 293.2101 321.5921 343.8730 354.1147 368.8243 376.9545 386.4396 410.1372 444.6544 458.4741 494.0605 515.2221 537.6195 589.1126 621.1344 635.1879 647.6494 653.4766 672.0924 679.1899 719.4019 736.1171 749.2415 749.9109 781.7039 790.0636 796.9614 812.3786 835.8982 843.7678 855.7007 878.3055 897.2871 930.8437 945.2557 947.7383 951.3480 952.2575 972.1550 984.9869 989.1099 1006.6478 1009.5212 1046.4949 1070.5711 1090.2740 1106.7870 1127.2118 1145.6075 1155.3161 1173.0463 1191.5882 1209.9258 1221.5811 1223.2719 1261.8308 1277.2809 1294.2002 1312.1287 1355.8123 1368.7821 1377.7231 1386.6628 1397.1629 1405.3511 1414.2301 1455.1292 1460.2746 1465.2176 1469.9243 1473.4462 1508.1540 1536.5818 1565.6388 1588.0515 1596.7372 1622.3805 1628.0135 2973.3151 3038.7180 3050.1005 3082.6009 3107.6582 3118.4008 3126.5348 3135.3166 3162.3416 3164.5963 3180.4793 3196.0208 3384.8420 3597.1196 1.0237 7.0298 6.8001 7.1527 6.2569 5.8431 6.6895 5.7141 7.1371 5.6016 6.3008 8.1886 7.2132 4.7311 7.3719 9.1034 4.2933 4.4502 4.0773 5.5690 5.1958 4.0229 4.2885 2.9579 3.6978 7.0794 6.4167 2.7886 3.6432 5.2412 6.8556 6.9745 9.4299 7.0418 5.6322 5.9007 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