Gaussian 09 GINC-KIMIK2030 CBGUSER 000286004 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 318.1802999999998 0 1 AuxInfo=1/0/N:16,17,23,24,20,21,12,11,14,22,19,13,18,15,10,9,8,7,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,13.3,16.2,17.2,18.2,20.1/rA:41OOOOO1NN2N2N2NCCCCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s3s6s11;s3s12;s1s2;s15;s15;s4s5s14;s6s8;s6s7;s7s19;s9s10s21;s4;s8s9;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;s23;s23;s23;s24;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18149.inp" -scrdir="/scratch/" chk=000286004.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286004 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 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 19 20 21 23 23 23 24 11 15 12 15 13 14 18 23 18 13 19 20 20 21 19 24 22 24 22 40 41 12 13 25 14 26 27 18 28 16 17 29 30 31 32 33 34 21 35 22 36 37 38 39 1.428 1.4613 1.4268 1.4621 1.4487 1.4411 1.3623 1.4574 1.21 1.4646 1.4069 1.4442 1.3309 1.4087 1.371 1.3622 1.383 1.3692 1.369 1.0085 1.0076 1.5545 1.5529 1.1073 1.5466 1.1081 1.1263 1.5306 1.118 1.5099 1.5121 1.1005 1.0972 1.0989 1.0975 1.1005 1.0984 1.4369 1.0895 1.4264 1.0948 1.0949 1.0956 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 11 12 13 18 13 13 19 20 19 22 22 22 40 1 1 1 12 12 13 2 2 2 11 11 14 3 3 3 6 6 11 3 3 3 12 12 18 1 1 1 2 2 16 15 15 15 29 29 30 15 15 15 32 32 33 4 4 5 6 6 8 6 6 7 7 7 19 9 9 10 4 4 4 36 36 37 8 8 9 1 2 3 4 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 15 15 14 23 19 20 20 21 24 24 40 41 41 12 13 25 13 25 25 11 14 26 14 26 26 6 11 27 11 27 27 12 18 28 18 28 28 2 16 17 16 17 17 29 30 31 30 31 31 32 33 34 33 34 34 5 14 14 8 21 21 7 35 35 19 22 22 10 21 21 36 37 38 37 38 38 9 39 39 110.3103 110.2038 111.6637 116.994 124.295 129.7765 105.7908 106.1259 113.3943 118.7408 120.2445 120.8101 118.9229 105.082 109.262 105.4384 105.958 116.228 114.3724 105.2523 110.2897 105.5526 105.3532 115.9309 114.1163 108.8824 107.1541 104.0563 113.0354 109.9023 113.2973 107.9614 108.3009 104.5458 111.3713 112.853 111.4226 103.8551 107.3371 110.299 107.6085 110.3792 116.554 111.0188 111.7303 111.0542 107.3189 107.1345 108.3866 111.4307 112.1504 111.2246 107.0065 107.8716 106.9019 123.3971 108.7592 127.8054 129.6252 105.7516 124.6093 112.1803 121.3493 126.4654 110.1325 132.8919 116.9755 118.56 118.7958 122.6437 108.5351 110.3094 102.4062 111.0178 111.9841 112.2098 127.4827 116.726 115.7913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 15 15 15 11 11 11 15 15 15 12 12 12 14 14 14 13 13 13 23 23 18 18 18 19 19 19 20 20 20 13 13 20 20 13 13 19 19 21 21 20 20 24 24 19 19 24 24 22 22 40 40 41 41 1 1 1 13 13 13 25 25 25 1 1 1 12 12 12 25 25 25 2 2 2 11 11 11 26 26 26 3 3 12 12 28 28 1 1 1 2 2 2 17 17 17 1 1 1 2 2 2 16 16 16 6 6 8 8 7 7 19 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 11 11 11 15 15 15 12 12 12 15 15 15 13 13 13 14 14 14 18 18 23 23 23 13 13 13 13 13 13 19 19 19 19 20 20 20 20 20 20 21 21 19 19 24 24 22 22 24 24 22 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 12 13 25 2 16 17 11 14 26 1 16 17 6 11 27 12 18 28 5 14 36 37 38 3 11 27 3 11 27 8 21 8 21 7 35 7 35 6 35 19 22 6 21 9 39 10 21 8 39 9 21 9 21 2 14 26 2 14 26 2 14 26 3 6 27 3 6 27 3 6 27 3 18 28 3 18 28 3 18 28 4 5 4 5 4 5 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 7 22 7 22 9 10 9 10 14.0491 -99.2667 137.3658 -22.5174 -136.3085 95.7541 -14.3424 98.8238 -137.4605 22.6246 136.2211 -95.5915 -108.8647 13.7092 133.9726 -14.3351 106.3756 -134.726 4.0158 -178.0783 73.5675 -48.2652 -167.8761 -107.094 133.9485 6.2858 68.0156 -50.942 -178.6046 -3.9233 177.4037 179.9809 1.308 -177.1704 2.0662 -1.3678 177.8689 0.7916 -178.3977 0.0797 -179.9976 -178.8862 -0.4381 0.1835 -179.7983 179.5692 -0.1615 0.1098 -179.9082 179.0998 -1.1805 0.8416 -179.4387 0.1864 -116.4033 116.393 115.807 -0.7826 -127.9863 -115.9244 127.486 0.2822 105.3133 -134.7336 -8.8706 -7.4302 112.5229 -121.6141 -136.7892 -16.8361 109.027 -104.2835 136.9446 10.7491 8.8181 -109.9538 123.8507 137.1159 18.344 -107.8516 97.447 -84.7659 -143.9845 33.8027 -17.005 160.7821 63.5611 -176.6735 -55.524 -47.679 72.0864 -166.764 -172.2237 -52.4583 68.6912 -177.3013 -57.3656 62.2937 -63.1101 56.8255 176.4849 60.0116 179.9473 -60.3934 -0.9098 179.1537 -179.668 0.3956 -179.9869 0.2941 -0.0684 -179.7874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 246 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 13623 LenP2D= 42774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.51D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00180 0.00402 0.00503 0.00598 0.00839 0.01003 0.01527 0.01607 0.01687 0.01709 0.01862 0.01958 0.02018 0.02099 0.02102 0.02131 0.02191 0.02767 0.03400 0.03876 0.04117 0.04139 0.04491 0.04781 0.04871 0.05182 0.05342 0.05724 0.05832 0.05861 0.05901 0.05927 0.06055 0.06514 0.07654 0.07926 0.08002 0.08941 0.09317 0.09514 0.10194 0.10208 0.10571 0.14118 0.14843 0.15677 0.15880 0.15971 0.15993 0.16000 0.16000 0.16002 0.16006 0.16014 0.16041 0.16074 0.16137 0.16368 0.16726 0.18383 0.21490 0.21752 0.22431 0.23259 0.24061 0.24824 0.24995 0.25000 0.25025 0.25186 0.25294 0.25422 0.26605 0.27190 0.29236 0.30811 0.31125 0.31326 0.31765 0.32068 0.32829 0.32910 0.33248 0.33613 0.33656 0.33776 0.33820 0.33915 0.33984 0.34122 0.34183 0.34246 0.34299 0.34802 0.34835 0.35037 0.36522 0.37155 0.37378 0.37939 0.38877 0.40417 0.41386 0.41922 0.43429 0.45713 0.46312 0.46415 0.46823 0.49309 0.51058 0.51186 0.51692 0.54081 0.55753 0.93507 RFO step: Lambda=-1.34608412D-07. 1 2 3 0.00105675 0.00000139 0.00000000 0.00000141 0.00000049 0.00000049 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 R41 R42 R43 R44 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.76818 2.81790 2.77024 2.82080 2.80087 2.81449 2.60847 2.81230 2.37458 2.76428 2.65766 2.67050 2.54066 2.66446 2.57364 2.58460 2.60077 2.58653 2.58686 1.92310 1.92327 2.96194 2.94146 2.07995 2.92854 2.07970 2.08663 2.89218 2.08067 2.87971 2.90352 2.08100 2.08436 2.08437 2.08581 2.08466 2.08560 2.67894 2.05676 2.69463 2.08304 2.08336 2.07485 2.06721 1.89469 1.89750 1.92499 2.02576 2.14495 2.28387 1.85432 1.82215 1.94804 2.06681 2.09229 2.07671 2.11419 1.83683 1.96782 1.86233 1.86074 1.98971 1.94578 1.84378 1.97312 1.87238 1.84856 1.97286 1.95218 1.96276 1.86597 1.85959 2.00220 1.83624 1.93291 1.87023 1.90226 1.86621 1.95709 1.94497 1.91971 1.81224 1.88342 1.94167 1.88710 1.93562 1.99387 1.91649 1.92000 1.92038 1.90428 1.90385 1.89859 1.91323 1.94788 1.91543 1.89350 1.89668 1.89627 2.16225 1.93803 2.18286 2.23348 1.83857 2.21102 1.97019 2.13034 2.18188 1.93951 2.31278 2.03089 2.07494 2.07419 2.13406 1.91524 1.92028 1.82625 1.91144 1.94352 1.94560 2.23539 2.02834 2.01946 0.33827 -1.68320 2.45820 -0.49598 -2.49610 1.58691 -0.26167 1.75207 -2.37076 0.46408 2.46158 -1.62294 -1.92405 0.28849 2.35606 -0.32235 1.79910 -2.40959 0.04624 -3.08538 1.07212 -1.03214 -3.12411 -1.87445 2.27130 0.14276 1.25538 -0.88205 -3.01060 -0.01854 3.13861 3.13232 0.00628 -3.13459 -0.03339 -0.00328 3.09791 -0.00125 -3.10105 0.00543 -3.13491 -3.13001 -0.00712 0.00298 -3.14016 3.13801 -0.00175 0.00121 -3.13884 3.14081 -0.00268 -0.00004 3.13965 -0.04633 -2.14379 1.99599 2.04753 -0.04993 -2.19334 -2.08101 2.10471 -0.03870 1.86799 -2.22628 -0.15118 -0.13912 2.04980 -2.15828 -2.32084 -0.13192 1.94318 -1.79020 2.40639 0.24576 0.22068 -1.86592 2.25664 2.37716 0.29056 -1.87007 1.63644 -1.49504 -2.57899 0.57272 -0.40430 2.74740 0.96433 3.06035 -1.13139 -0.98568 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0.00069 0.00074 0.00068 0.00066 0.00071 0.00081 0.00079 0.00083 0.00026 0.00021 0.00012 0.00006 -0.00011 -0.00006 -0.00004 0.00001 0.00000 0.00006 0.00001 0.00004 0.00010 0.00003 -0.00008 0.00007 0.00002 -0.00003 -0.00009 -0.00002 0.00000 -0.00005 -0.00006 0.00000 -0.00003 -0.00002 0.00000 0.00003 0.00002 0.00015 0.00010 -0.00003 -0.00001 -0.00001 -0.00007 0.00010 -0.00006 -0.00004 -0.00009 0.00002 0.00002 0.00002 0.00004 0.00001 0.00002 0.00001 -0.00005 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00010 0.00000 -0.00002 0.00007 -0.00007 0.00000 -0.00004 -0.00003 -0.00001 0.00003 0.00002 -0.00005 -0.00004 0.00006 -0.00009 0.00001 0.00011 -0.00004 -0.00001 0.00003 0.00001 -0.00005 0.00006 -0.00004 -0.00010 0.00000 0.00006 0.00008 -0.00003 -0.00001 0.00003 -0.00006 0.00009 -0.00012 -0.00004 0.00010 -0.00001 -0.00017 0.00019 0.00013 -0.00008 -0.00005 -0.00003 0.00013 -0.00001 -0.00003 -0.00005 0.00000 -0.00013 0.00005 0.00020 -0.00014 -0.00003 0.00004 0.00011 0.00012 -0.00023 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0.00015 0.00021 -0.00002 0.00020 0.00028 0.00005 0.00027 -0.00035 -0.00011 -0.00013 0.00012 0.00008 0.00010 -0.00023 -0.00021 0.00004 0.00014 -0.00002 0.00000 0.00008 -0.00021 -0.00004 0.00007 -0.00001 -0.00006 0.00001 -0.00014 0.00007 -0.00001 -0.00007 0.00002 -0.00003 -0.00003 0.00000 0.00002 0.00002 0.00009 0.00007 -0.00003 0.00011 -0.00002 -0.00008 0.00008 -0.00006 -0.00005 -0.00005 0.00002 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00009 0.00004 0.00004 -0.00003 0.00005 -0.00008 0.00003 -0.00007 -0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00007 -0.00007 0.00001 0.00007 -0.00004 0.00000 0.00010 0.00000 -0.00009 0.00007 -0.00006 -0.00015 -0.00002 0.00009 0.00005 0.00001 0.00002 0.00006 -0.00012 0.00020 -0.00020 -0.00007 0.00015 -0.00005 -0.00030 0.00026 0.00024 -0.00012 -0.00003 -0.00003 0.00027 -0.00017 0.00002 -0.00009 0.00000 -0.00020 0.00007 0.00019 -0.00013 -0.00001 0.00007 0.00010 0.00013 -0.00023 -0.00004 -0.00004 0.00008 0.00003 0.00003 -0.00009 0.00005 0.00001 -0.00005 0.00001 0.00001 -0.00001 0.00010 -0.00006 -0.00001 -0.00002 0.00004 -0.00006 -0.00001 -0.00001 0.00002 0.00048 0.00045 0.00050 -0.00033 -0.00046 -0.00038 0.00023 0.00017 0.00015 0.00005 -0.00021 -0.00017 -0.00015 -0.00020 -0.00014 -0.00010 -0.00037 -0.00015 0.00000 0.00020 -0.00247 -0.00248 -0.00237 -0.00020 -0.00010 -0.00016 0.00028 0.00038 0.00032 0.00045 0.00053 0.00007 0.00015 -0.00059 -0.00115 -0.00018 -0.00073 0.00012 0.00069 -0.00002 -0.00025 0.00044 0.00035 -0.00090 0.00096 -0.00024 -0.00018 0.00085 -0.00100 0.00015 0.00008 -0.00001 -0.00008 -0.00045 -0.00051 -0.00041 -0.00038 -0.00044 -0.00035 -0.00038 -0.00044 -0.00034 0.00042 0.00025 0.00031 0.00041 0.00024 0.00031 0.00034 0.00017 0.00024 0.00035 0.00058 0.00058 0.00034 0.00057 0.00057 0.00033 0.00056 0.00056 0.00035 0.00056 0.00022 0.00043 0.00010 0.00030 0.00271 0.00288 0.00295 0.00280 0.00297 0.00303 0.00280 0.00297 0.00303 0.00087 0.00062 0.00089 0.00089 0.00065 0.00091 0.00109 0.00084 0.00110 -0.00009 0.00010 -0.00001 0.00018 -0.00003 0.00004 -0.00027 -0.00020 2.76822 2.81803 2.77021 2.82081 2.80095 2.81428 2.60844 2.81237 2.37457 2.76421 2.65767 2.67036 2.54073 2.66445 2.57357 2.58462 2.60074 2.58650 2.58686 1.92312 1.92329 2.96203 2.94153 2.07992 2.92865 2.07968 2.08656 2.89227 2.08061 2.87965 2.90346 2.08102 2.08437 2.08439 2.08583 2.08467 2.08561 2.67892 2.05674 2.69464 2.08304 2.08338 2.07485 2.06718 1.89460 1.89753 1.92503 2.02574 2.14500 2.28379 1.85435 1.82208 1.94800 2.06683 2.09229 2.07671 2.11418 1.83680 1.96789 1.86226 1.86076 1.98978 1.94574 1.84378 1.97321 1.87238 1.84847 1.97294 1.95212 1.96261 1.86595 1.85968 2.00225 1.83625 1.93293 1.87028 1.90214 1.86641 1.95689 1.94490 1.91986 1.81220 1.88312 1.94193 1.88734 1.93549 1.99384 1.91645 1.92027 1.92021 1.90430 1.90376 1.89859 1.91303 1.94795 1.91562 1.89337 1.89667 1.89633 2.16235 1.93816 2.18263 2.23344 1.83853 2.21110 1.97022 2.13037 2.18179 1.93956 2.31279 2.03084 2.07495 2.07419 2.13404 1.91534 1.92022 1.82624 1.91143 1.94356 1.94554 2.23538 2.02832 2.01948 0.33875 -1.68275 2.45870 -0.49631 -2.49656 1.58653 -0.26143 1.75224 -2.37061 0.46414 2.46137 -1.62310 -1.92420 0.28829 2.35592 -0.32245 1.79873 -2.40974 0.04624 -3.08518 1.06966 -1.03462 -3.12648 -1.87465 2.27121 0.14260 1.25566 -0.88167 -3.01028 -0.01809 3.13913 3.13239 0.00643 -3.13518 -0.03454 -0.00346 3.09718 -0.00114 -3.10036 0.00542 -3.13516 -3.12957 -0.00677 0.00208 -3.13920 3.13776 -0.00193 0.00206 -3.13985 3.14096 -0.00260 -0.00005 3.13958 -0.04678 -2.14430 1.99557 2.04715 -0.05037 -2.19369 -2.08139 2.10428 -0.03904 1.86841 -2.22604 -0.15086 -0.13871 2.05004 -2.15798 -2.32049 -0.13175 1.94342 -1.78985 2.40697 0.24634 0.22102 -1.86535 2.25721 2.37749 0.29111 -1.86951 1.63679 -1.49448 -2.57877 0.57314 -0.40421 2.74770 0.96704 3.06323 -1.12844 -0.98289 1.11331 -3.07837 3.13624 -1.05075 1.04076 -3.12280 -1.02483 1.07858 -1.11507 0.98289 3.08630 1.02295 3.12091 -1.05887 -0.00753 3.13323 -3.13375 0.00700 3.13847 -0.00116 -0.00206 3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000016 0.005717 0.001057 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.056726e-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 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 19 20 21 23 23 23 24 11 15 12 15 13 14 18 23 18 13 19 20 20 21 19 24 22 24 22 40 41 12 13 25 14 26 27 18 28 16 17 29 30 31 32 33 34 21 35 22 36 37 38 39 1.4649 1.4912 1.4659 1.4927 1.4822 1.4894 1.3803 1.4882 1.2566 1.4628 1.4064 1.4132 1.3445 1.41 1.3619 1.3677 1.3763 1.3687 1.3689 1.0177 1.0178 1.5674 1.5566 1.1007 1.5497 1.1005 1.1042 1.5305 1.101 1.5239 1.5365 1.1012 1.103 1.103 1.1038 1.1032 1.1036 1.4176 1.0884 1.4259 1.1023 1.1025 1.098 1.0939 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 11 12 13 18 13 13 19 20 19 22 22 22 40 1 1 1 12 12 13 2 2 2 11 11 14 3 3 3 6 6 11 3 3 3 12 12 18 1 1 1 2 2 16 15 15 15 29 29 30 15 15 15 32 32 33 4 4 5 6 6 8 6 6 7 7 7 19 9 9 10 4 4 4 36 36 37 8 8 9 1 2 3 4 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 15 15 14 23 19 20 20 21 24 24 40 41 41 12 13 25 13 25 25 11 14 26 14 26 26 6 11 27 11 27 27 12 18 28 18 28 28 2 16 17 16 17 17 29 30 31 30 31 31 32 33 34 33 34 34 5 14 14 8 21 21 7 35 35 19 22 22 10 21 21 36 37 38 37 38 38 9 39 39 108.5577 108.7185 110.2939 116.0677 122.8967 130.856 106.2448 104.4018 111.6146 118.4198 119.8793 118.9865 121.1342 105.2427 112.7477 106.7035 106.6127 114.002 111.4852 105.6408 113.0514 107.2796 105.9148 113.0368 111.8518 112.4579 106.912 106.5469 114.7175 105.209 110.7474 107.1562 108.9914 106.9259 112.1331 111.4384 109.9914 103.8338 107.9118 111.2495 108.1228 110.9026 114.2403 109.8065 110.0082 110.0294 109.1074 109.0823 108.7812 109.6201 111.6052 109.7462 108.4896 108.6718 108.648 123.8878 111.041 125.0685 127.9689 105.3424 126.6821 112.8835 122.0595 125.0125 111.1259 132.5124 116.3616 118.8853 118.8422 122.2724 109.7351 110.0241 104.6363 109.5177 111.3554 111.4748 128.0784 116.2151 115.7064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 15 15 15 11 11 11 15 15 15 12 12 12 14 14 14 13 13 13 23 23 18 18 18 19 19 19 20 20 20 13 13 20 20 13 13 19 19 21 21 20 20 24 24 19 19 24 24 22 22 40 40 41 41 1 1 1 13 13 13 25 25 25 1 1 1 12 12 12 25 25 25 2 2 2 11 11 11 26 26 26 3 3 12 12 28 28 1 1 1 2 2 2 17 17 17 1 1 1 2 2 2 16 16 16 6 6 8 8 7 7 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 11 11 11 15 15 15 12 12 12 15 15 15 13 13 13 14 14 14 18 18 23 23 23 13 13 13 13 13 13 19 19 19 19 20 20 20 20 20 20 21 21 19 19 24 24 22 22 24 24 22 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 12 13 25 2 16 17 11 14 26 1 16 17 6 11 27 12 18 28 5 14 36 37 38 3 11 27 3 11 27 8 21 8 21 7 35 7 35 6 35 19 22 6 21 9 39 10 21 8 39 9 21 9 21 2 14 26 2 14 26 2 14 26 3 6 27 3 6 27 3 6 27 3 18 28 3 18 28 3 18 28 4 5 4 5 4 5 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 7 22 7 22 9 10 9 19.3816 -96.4401 140.8443 -28.4175 -143.016 90.9232 -14.9925 100.3862 -135.8344 26.59 141.0381 -92.9874 -110.2399 16.5292 134.9923 -18.4694 103.081 -138.0594 2.6495 -176.7793 61.4282 -59.1376 -178.9982 -107.3981 130.136 8.1794 71.9279 -50.538 -172.4945 -1.0623 179.8289 179.4686 0.3599 -179.5988 -1.9132 -0.1882 177.4974 -0.0719 -177.677 0.3111 -179.6171 -179.3364 -0.4081 0.1706 -179.9177 179.7946 -0.1003 0.0696 -179.8425 179.9551 -0.1537 -0.0024 179.8889 -2.6544 -122.8299 114.3617 117.3146 -2.8609 -125.6694 -119.2333 120.5912 -2.2172 107.0277 -127.5566 -8.6619 -7.971 117.4447 -123.6606 -132.9741 -7.5585 111.3363 -102.5707 137.8757 14.0808 12.6442 -106.9094 129.2958 136.2012 16.6476 -107.1473 93.7613 -85.6593 -147.7651 32.8143 -23.1649 157.4145 55.2518 175.3453 -64.8241 -56.4755 63.618 -176.5513 179.533 -60.3735 59.4572 -178.9729 -58.7544 61.7472 -63.94 56.2785 176.78 58.5482 178.7667 -60.7318 -0.4262 179.5148 -179.5501 0.3909 179.8225 -0.0687 -0.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 318.1802999999998 AuxInfo=1/0/N:16,17,23,24,20,21,12,11,14,22,19,13,18,15,10,9,8,7,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,13.3,16.2,17.2,18.2,20.1/rA:41OOOOO1NN2N2N2NCCCCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s3s6s11;s3s12;s1s2;s15;s15;s4s5s14;s6s8;s6s7;s7s19;s9s10s21;s4;s8s9;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;s23;s23;s23;s24;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301403 0.000000 3.275304 3.279383 0.000000 5.720563 4.455245 3.139350 0.000000 5.007434 4.251082 3.157786 2.265923 0.000000 3.596705 4.636083 2.370082 4.741709 3.617935 0.000000 5.647893 6.506779 4.303286 5.602465 4.011739 2.304005 0.000000 4.828562 6.408958 3.965850 6.715621 6.022905 2.513839 3.646910 0.000000 7.040952 8.596879 5.997179 8.232445 7.301140 4.129308 3.787589 2.449580 0.000000 8.047132 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1.209956 3.663657 4.607371 5.885399 7.447082 7.528086 3.473719 2.541613 3.325967 1.530573 4.688797 5.978713 4.976696 0.000000 4.547621 5.890353 3.405680 5.846383 4.857477 1.406890 2.332901 1.371026 2.745175 3.722131 3.729203 4.834053 2.539015 4.572539 5.670643 6.921588 5.744553 4.908695 0.000000 4.513383 5.190454 3.183883 4.598624 2.965216 1.444240 1.330904 3.624020 4.547398 4.371572 3.202051 3.833559 2.633951 3.691136 5.509949 6.729612 5.986755 3.468328 2.273989 0.000000 5.680292 6.885666 4.415055 6.287845 5.022604 2.267522 1.408660 2.486429 2.418157 2.452584 4.683448 5.671553 3.687286 5.402486 6.844558 8.063041 7.054817 5.361440 1.436916 2.190221 0.000000 6.865676 8.226860 5.664009 7.553196 6.387871 3.601641 2.598817 2.866204 1.382980 1.368985 5.996101 7.058986 4.940499 6.752277 8.069663 9.258840 8.180611 6.716188 2.441023 3.599509 1.426350 0.000000 7.031046 5.779346 4.410908 1.457440 2.706439 5.629244 5.958695 7.616460 8.805936 8.560151 5.874966 4.866362 5.538198 3.725506 6.911565 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2.504308 2.033717 2.414475 3.325921 4.256518 5.988737 5.968355 8.026754 8.701300 3.279082 2.232692 3.182321 1.118012 3.322026 4.653107 3.159778 2.200593 5.417969 4.759773 6.342043 7.639482 3.867491 7.260901 4.246074 2.940296 3.703428 0.000000 2.683527 2.564711 5.425690 6.969257 6.356875 6.081994 7.892418 7.502578 9.658958 10.495321 3.591942 3.532685 4.949647 4.886280 2.164029 1.100516 3.506841 6.034209 7.157636 6.688371 8.164524 9.399879 8.229610 8.778456 3.838410 3.751558 5.129499 5.042341 0.000000 3.369493 2.769343 5.590958 7.063404 7.013525 6.786137 8.832026 7.971083 10.308815 11.385035 4.408467 4.115123 5.435567 5.078272 2.170341 1.097176 2.811996 6.400309 7.811489 7.584710 8.979357 10.192461 8.419749 9.279752 5.008759 4.589377 5.404956 4.850456 1.770263 0.000000 2.618105 3.359243 5.552652 7.669470 7.262954 6.192481 8.238816 7.032306 9.301380 10.507845 3.971884 4.331048 4.965074 5.414610 2.163247 1.098902 2.921129 6.790678 7.017387 7.118189 8.207876 9.298860 9.043654 8.253197 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-89.2191 2.5060 -8.3925 2.8207 -38.7214 8.0613 -6581.0641 -3122.6377 -876.3770 -150.0339 -594.9988 -559.7174 -22.2001 -347.7666 -57.3452 -1329.5697 -1355.3350 -737.1989 -84.5568 -157.2398 -190.9889 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 0 0 0 318.1802999999998 AuxInfo=1/0/N:16,17,23,24,20,21,12,11,14,22,19,13,18,15,10,9,8,7,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,13.3,16.2,17.2,18.2,20.1/rA:41OOOOO1NN2N2N2NCCCCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s3s6s11;s3s12;s1s2;s15;s15;s4s5s14;s6s8;s6s7;s7s19;s9s10s21;s4;s8s9;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;s23;s23;s23;s24;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348655 0.000000 3.388428 3.354027 0.000000 5.864905 4.616760 3.191382 0.000000 4.998473 4.301130 3.211484 2.327773 0.000000 3.641038 4.740388 2.448059 4.821387 3.678140 0.000000 5.656022 6.670520 4.431432 5.793965 4.233446 2.298308 0.000000 4.726287 6.345957 3.942638 6.767889 6.079126 2.487867 3.646884 0.000000 6.927552 8.589895 6.031132 8.372231 7.464036 4.104816 3.781151 2.460319 0.000000 7.963830 9.401735 6.877146 8.529710 7.275056 4.692814 3.111889 4.238596 2.363932 0.000000 1.464858 2.417574 2.441702 4.716061 3.608201 2.542984 4.461649 4.295756 6.349165 7.072132 0.000000 2.410353 1.465946 2.445709 3.696070 2.946450 3.564602 5.318415 5.535806 7.600135 8.173737 1.567391 0.000000 2.516346 3.456408 1.482158 4.398031 3.646718 1.462791 3.723952 3.042752 5.184432 6.096486 1.556552 2.504918 0.000000 3.486359 2.515889 1.489363 2.400979 2.476137 3.409745 5.134403 5.309078 7.332065 7.916974 2.488062 1.549717 2.438494 0.000000 1.491166 1.492704 3.592981 5.686108 5.320354 4.676540 6.799377 5.753833 8.095956 9.213353 2.399950 2.404505 3.312467 3.357171 0.000000 2.437930 2.442431 5.113241 7.007953 6.552879 6.008565 8.038969 6.965807 9.259601 10.398473 3.624038 3.618286 4.728702 4.760213 1.523875 0.000000 2.499017 2.495090 3.401557 5.725246 5.870924 4.892085 7.167096 5.493963 7.945367 9.337584 3.219407 3.240750 3.449608 3.538991 1.536475 2.570124 0.000000 4.727414 3.736032 2.458482 1.380344 1.256572 3.763804 4.840097 5.945766 7.605268 7.755929 3.472571 2.555619 3.345879 1.530477 4.769418 6.092056 5.068924 0.000000 4.521788 5.942741 3.469553 5.960323 4.972371 1.406375 2.332066 1.361911 2.720095 3.695559 3.718359 4.888605 2.520381 4.670703 5.634015 6.910371 5.645685 5.042267 0.000000 4.538513 5.351550 3.291354 4.744981 3.125739 1.413166 1.344457 3.588058 4.525121 4.360754 3.232740 3.979900 2.615590 3.846974 5.581817 6.852119 6.016192 3.655659 2.255409 0.000000 5.632908 6.967641 4.497375 6.446750 5.203807 2.245573 1.409973 2.484185 2.412632 2.447794 4.672687 5.759349 3.656675 5.531845 6.816953 8.063118 6.968258 5.550055 1.417632 2.176824 0.000000 6.782455 8.280226 5.733464 7.725945 6.588831 3.578800 2.595872 2.870378 1.376269 1.368908 5.969161 7.130638 4.902042 6.875183 7.998072 9.201463 8.040404 6.914550 2.416229 3.587611 1.425935 0.000000 7.152980 5.953851 4.470473 1.488205 2.751201 5.671271 6.110614 7.673804 8.954507 8.758616 5.892911 4.937129 5.553018 3.783732 7.083930 8.375169 7.199602 2.434235 6.733881 5.268044 6.941227 8.157078 0.000000 6.002164 7.705950 5.237800 7.903716 7.184669 3.622650 4.103079 1.367712 1.368731 3.605807 5.601685 6.872287 4.384525 6.618037 7.076524 8.228723 6.787226 7.136670 2.257815 4.449791 2.715934 2.358091 8.685433 0.000000 2.069803 3.193728 3.279636 5.242965 3.663439 2.593879 4.041944 4.496197 6.244767 6.692873 1.100662 2.252035 2.211175 3.272782 3.241839 4.199394 4.242364 3.896124 3.727838 2.909738 4.418713 5.714252 6.235652 5.682845 0.000000 3.143817 2.078121 3.304629 3.784455 2.608951 4.075993 5.445939 6.279113 8.156643 8.448198 2.240071 1.100531 3.313734 2.209615 3.224257 4.159492 4.257174 2.590274 5.459869 4.130097 6.121212 7.530299 4.799095 7.567731 2.446091 0.000000 2.540479 3.884989 2.085247 5.248403 4.731730 2.050972 4.312223 2.509639 4.896224 6.215738 2.204504 3.283510 1.104199 3.242433 3.319784 4.664077 3.127782 4.324740 2.524024 3.420802 3.882762 4.913041 6.463578 3.870293 2.900211 4.209525 0.000000 3.989888 2.563105 2.094118 2.459927 3.317282 4.365774 6.164135 5.999826 8.123802 8.851570 3.309484 2.204820 3.259045 1.101042 3.444656 4.770227 3.333385 2.169532 5.529286 4.905845 6.476515 7.770919 3.940733 7.313320 4.209271 2.879059 3.835349 0.000000 2.638160 2.652990 5.528404 7.213747 6.461313 6.157155 7.993333 7.342546 9.509704 10.447405 3.674421 3.661187 5.019456 5.029271 2.161510 1.101220 3.511302 6.190490 7.131582 6.816707 8.155547 9.330255 8.484882 8.587862 3.984686 3.927058 5.120392 5.188181 0.000000 3.404101 2.715886 5.606921 7.179210 7.008810 6.830485 8.900692 7.815233 10.168924 11.332027 4.444557 4.111705 5.475592 5.100203 2.165409 1.102995 2.830701 6.425557 7.777103 7.665626 8.956290 10.120282 8.560000 9.101556 5.104511 4.617125 5.430000 4.881055 1.795685 0.000000 2.721581 3.408696 5.621565 7.845571 7.359899 6.297285 8.352447 6.881594 9.148945 10.460115 4.120641 4.444428 5.070213 5.520585 2.165682 1.102999 2.823924 6.909655 7.010300 7.259664 8.211088 9.231994 9.237031 8.060287 4.650477 5.065382 4.782183 5.563485 1.795408 1.793485 0.000000 3.448518 2.775538 4.078325 5.923304 6.380035 5.857257 8.114023 6.505924 8.961753 10.350651 4.121553 3.790408 4.398913 3.973099 2.172085 2.814057 1.103761 5.461249 6.656609 6.922669 7.968589 9.057616 7.407542 7.790497 5.148730 4.723266 4.154076 3.470693 3.816249 2.625854 3.165722 0.000000 2.769571 2.745044 2.472603 4.951875 5.258226 4.207803 6.479954 4.831770 7.267704 8.628696 3.009220 3.027673 2.789145 2.878199 2.196795 3.525424 1.103154 4.378531 4.945464 5.356896 6.262561 7.336616 6.415647 6.138548 4.097366 4.118244 2.500609 2.698004 4.343965 3.831402 3.837029 1.790958 0.000000 2.765004 3.446583 4.068366 6.686709 6.732039 5.193272 7.474017 5.322453 7.757789 9.355770 3.745391 4.126470 3.852562 4.473169 2.173618 2.832781 1.103650 5.993320 5.711286 6.436174 7.088129 8.021872 8.149768 6.519269 4.674259 5.139852 3.235456 4.357107 3.825997 3.204483 2.638990 1.793409 1.792648 0.000000 4.602088 5.000666 3.374970 4.177544 2.222801 2.194186 2.161320 4.585453 5.608287 5.272622 3.180560 3.555422 2.953710 3.488919 5.503340 6.730761 6.099961 3.014815 3.293539 1.088391 3.236210 4.623161 4.605478 5.520084 2.797713 3.453524 3.950429 4.570804 6.594551 7.474763 7.283789 6.913311 5.493448 6.672490 0.000000 7.323461 6.453392 4.502981 2.130182 2.766637 5.291910 5.398305 7.222138 8.249867 7.887731 5.973215 5.275447 5.449306 4.120660 7.458451 8.817006 7.563732 2.733024 6.220448 4.744983 6.250801 7.388687 1.102296 8.116560 6.214900 5.170156 6.357844 4.480689 8.916081 9.117798 9.609403 7.903715 6.707275 8.432775 4.175741 0.000000 7.350876 6.027565 5.065752 2.133959 2.707952 6.115876 6.431888 8.305072 9.569167 9.221313 6.086224 5.027634 6.003069 4.150860 7.284512 8.461481 7.604962 2.721177 7.275385 5.561161 7.413894 8.681136 1.102465 9.343533 6.303378 4.651041 6.992607 4.367624 8.440058 8.633008 9.387923 7.797866 6.934307 8.596031 4.729918 1.800697 0.000000 7.923857 6.589384 5.100722 2.060592 3.811869 6.527857 7.040499 8.361289 9.659604 9.546066 6.742189 5.721715 6.327404 4.459098 7.712712 8.997810 7.670224 3.305660 7.521503 6.233166 7.778773 8.935384 1.097962 9.351803 7.184097 5.666409 7.151851 4.376284 9.188899 9.080523 9.862360 7.756546 6.862286 8.629638 5.642699 1.817149 1.818580 0.000000 6.501451 8.268624 5.898851 8.683563 8.120083 4.549026 5.196119 2.095025 2.090215 4.452643 6.299812 7.578264 5.098168 7.323770 7.492444 8.571257 7.048425 7.970211 3.253653 5.490148 3.809484 3.326234 9.533714 1.093918 6.469798 8.353742 4.398812 7.919494 9.017941 9.414554 8.284521 8.015517 6.452515 6.631939 6.545222 9.004367 10.238121 10.139966 0.000000 8.124542 9.415060 6.980294 8.313172 6.916790 4.793925 2.824095 4.846913 3.288239 1.017658 7.112229 8.109521 6.249639 7.869804 9.371515 10.558143 9.613449 7.534789 4.051228 4.161780 2.656991 2.073049 8.405313 4.426549 6.641776 8.256959 6.538572 8.848069 10.525474 11.483076 10.708651 10.609116 8.903788 9.731767 4.929268 7.499647 8.779870 9.230867 5.351666 0.000000 8.778293 10.302966 7.739036 9.459232 8.276069 5.592303 4.126157 4.794199 2.546462 1.017751 7.965921 9.112524 6.953948 8.842772 10.036421 11.199593 10.095405 8.722333 4.480178 5.356619 3.357907 2.063985 9.682497 3.907430 7.606041 9.424258 6.969767 9.749383 11.277093 12.143946 11.194455 11.115075 9.390622 10.037898 6.285513 8.791329 10.178375 10.432249 4.562901 1.772703 0.000000 0.3297357 0.1626607 0.1222282 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= 261 261 264 264 264 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 13567 LenP2D= 42558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.56D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 263 263 263 263 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1191.70571738686 -1191.66376035249 0.041957034376 -1191.96632218204 -0.302561829550 -1191.95163285551 0.014689326529 -1192.05648103541 -0.104848179902 -1192.06987205931 -0.013391023902 -1192.07076452367 -0.000892464363 -1192.07097370103 -0.000209177359 -1192.07098801045 -0.000014309420 -1192.07097558046 0.000012429996 -1192.07097526940 0.000000311054 -1192.07097605069 -0.000000781288 -1192.07097652618 -0.000000475489 -1192.07097660037 -0.000000074194 -1192.07097660303 -0.000000002653 -1192.07097660317 -0.000000000145 -1192.07097660330 -0.000000000126 -1192.07097660323 0.000000000070 -1192.07097660 18 1.187576373926e+03 -7.134934086864e+03 2.581240776594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26481117e+00 -7.13553131e-01 4.08130257e-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 39 40 41 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007689499 0.023289926 0.006909653 0.024629440 0.006811263 0.005204273 -0.004532725 0.001233218 -0.019356702 0.008088876 0.006007433 -0.014044976 -0.033639042 -0.022577663 0.054395734 -0.014438398 -0.003808123 0.001823513 -0.008826588 -0.007419984 0.001915307 0.012492283 0.001031354 0.003287432 -0.000795968 -0.002867827 0.002219064 0.005113208 0.001039366 0.000353103 -0.012471818 -0.002904535 0.001258983 0.003419037 -0.013050387 0.003101894 -0.014537581 -0.003284067 -0.001933142 0.013815616 -0.009951729 0.001615896 0.003264113 0.004614217 0.002529876 0.005022362 0.010960955 0.004761906 0.000859853 0.003391681 -0.015018452 0.035623399 0.029185009 -0.043465805 -0.014746537 -0.003460218 -0.000044323 0.003503900 0.019397850 -0.008221726 0.011816407 0.007729137 -0.002711512 -0.000752072 0.005398507 -0.004463983 0.005162851 -0.004492067 -0.005099194 -0.002688281 -0.002197163 0.000582853 0.000378570 -0.007071982 -0.005561115 -0.007055718 -0.002237236 -0.004905886 -0.005197923 -0.007968296 0.016164904 -0.002012429 -0.005182034 0.013459941 -0.001830031 -0.003540244 0.000279209 0.003551885 0.000155425 -0.003259261 -0.001997142 0.001995057 -0.003123373 0.004790199 0.000951871 0.000987154 -0.001641349 -0.002863777 0.001107931 -0.001506368 0.004122818 0.001021685 -0.002222972 -0.000749629 -0.000694644 -0.003263631 -0.005576958 -0.000159928 0.000190522 -0.003574140 0.004110689 0.000182889 -0.006896254 0.000064526 0.002854730 -0.004150623 0.004394576 0.004834059 -0.004928312 0.005867829 -0.007748127 0.003438158 -0.005353912 0.054395734 0.010948708 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1192.08975629417 -1192.08976803911 -0.000011744948 -1192.08976754903 0.000000490086 -1192.08976813210 -0.000000583068 -1192.08976815160 -0.000000019505 -1192.08976815848 -0.000000006878 -1192.08976815861 -0.000000000132 -1192.08976815866 -0.000000000045 -1192.08976815873 -0.000000000070 -1192.08976816 9 1.186879703572e+03 -7.096335314068e+03 2.562426169101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 -18.834829 -18.800107 -18.788526 -18.788443 -18.787608 -14.069294 -14.024192 -14.006829 -14.002109 -13.995516 -10.052696 -10.019385 -10.010485 -9.994645 -9.987354 -9.986450 -9.985751 -9.975903 -9.968077 -9.967582 -9.960327 -9.936975 -9.895833 -9.895720 -1.037100 -1.007000 -0.976505 -0.957419 -0.950531 -0.918933 -0.902091 -0.861835 -0.828269 -0.791986 -0.755949 -0.724407 -0.702585 -0.686516 -0.676307 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0.316482 0.323494 0.325738 0.330533 0.335312 0.339519 0.343661 0.352318 0.357115 0.364670 0.370975 0.377579 0.388318 0.391109 0.395370 0.398183 0.399541 0.418385 0.420202 0.424493 0.426329 0.438569 0.447281 0.459150 0.470869 0.480020 0.489550 0.504022 0.506904 0.515434 0.535269 0.546517 0.549566 0.565731 0.580633 0.583361 0.605458 0.619857 0.624750 0.644137 0.646344 0.657795 0.671354 0.676969 0.690449 0.705700 0.706174 0.724245 0.739611 0.761213 0.764765 0.785366 0.811896 0.820172 0.825004 0.830225 0.835483 0.845242 0.851280 0.856887 0.866439 0.895404 0.914580 0.929051 0.937379 0.948087 0.954760 0.963845 0.981878 0.991539 0.999902 1.005914 1.026758 1.033554 1.041511 1.054208 1.062769 1.079080 1.086894 1.095678 1.106158 1.110367 1.135555 1.140234 1.158539 1.171939 1.184141 1.198708 1.224870 1.243010 1.267538 1.297333 1.313164 1.322400 1.343493 1.361617 1.399350 1.447849 1.475060 1.515111 1.592945 1.640417 1.695730 1.744018 1.779892 1.851001 22.332446 22.372934 22.425793 22.461116 22.484955 22.491069 22.500543 22.556723 22.580369 22.591866 22.624453 22.636110 22.640316 22.710257 31.450192 31.480790 31.521124 31.545103 31.566855 41.468836 41.510174 41.530808 41.551030 41.578604 29.115640 29.117234 29.116402 29.116831 29.116427 22.043982 22.045888 22.047180 22.046232 22.046375 15.956107 15.962381 15.958545 15.956524 15.956242 15.957492 15.957556 15.952667 15.954941 15.958260 15.956603 15.951042 15.954796 15.954937 2.479618 2.203523 2.272469 2.778865 2.022582 2.739374 1.863723 1.954667 2.062930 2.132361 1.652610 1.750513 1.843275 1.783334 1.708348 1.365416 1.749992 1.725267 1.700791 1.735677 1.689203 1.712581 1.764760 1.427419 1.529479 1.589664 1.578962 1.554030 1.501195 1.583929 1.743652 1.416264 1.555969 1.327759 1.820566 1.343830 1.564984 1.513345 1.337862 1.508558 1.460016 1.506424 1.417886 1.276547 1.266714 1.477357 1.378460 1.614498 1.856268 1.368901 2.078732 1.936868 2.410893 2.302248 2.268574 2.090709 1.834579 1.906934 2.168290 2.068887 2.008193 2.359863 1.916043 1.676340 2.353414 1.802748 1.925236 1.966425 2.156200 2.062911 2.113707 1.742180 1.559806 1.682782 1.691385 1.929703 2.131607 1.479580 2.058064 1.556262 1.560218 1.620805 1.613849 1.324844 1.503471 2.034263 1.673416 1.855643 1.880806 1.410869 1.226444 1.552181 1.342582 1.804746 1.482266 1.528576 1.556451 1.840978 1.501069 1.838126 1.622486 1.543773 1.423320 2.118775 1.512180 1.602247 1.622241 1.789613 1.967590 2.074299 1.888999 1.689706 1.726544 1.742518 1.814087 1.782630 1.635520 1.522259 1.696318 1.623177 1.942981 1.568064 1.566387 1.819533 1.750951 2.123566 1.958452 1.949405 2.486313 2.480045 1.993245 2.038627 2.369884 2.143667 2.495905 1.942793 1.884521 2.120087 2.097865 2.136691 2.226758 2.070712 2.085193 2.242425 2.069554 2.517167 2.442019 1.783617 2.033415 2.536386 2.085003 1.904571 2.046302 3.269210 2.294135 2.113741 2.644635 2.416968 2.317807 2.410734 2.388739 2.051536 2.279957 2.256960 2.264173 2.342812 2.401988 2.166198 2.397616 2.653708 2.661181 2.624241 2.626896 2.724599 2.850669 2.782356 2.747766 2.710461 2.767704 2.766700 2.670172 2.822389 2.836988 2.832392 2.886947 2.631025 2.716879 2.975546 2.894452 2.873303 2.848582 2.774003 2.670418 2.649873 2.741519 2.895298 2.784107 2.677599 2.790004 2.788418 2.817536 2.903441 2.789428 2.794895 3.004250 2.798837 2.862296 2.911124 2.920182 3.180898 2.956499 3.016953 3.137100 3.457275 3.078309 3.040756 3.790941 3.754665 4.093833 3.967716 4.033088 4.918400 5.197270 5.391489 5.386727 5.196300 57.409882 57.407959 57.406895 57.403792 57.399585 57.399348 57.398302 57.405199 57.401173 57.387409 57.382523 57.400485 57.382648 57.395357 80.071555 80.072439 80.070005 80.070428 80.068683 105.850790 105.845182 105.842065 105.844175 105.837831 1.186879703572D+03 PT7276.400S 2018-03-28T08:12:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.255962 -0.258340 -0.207303 -0.239852 -0.233282 -0.194777 -0.083918 -0.045380 -0.066878 -0.607372 -0.174686 -0.176972 -0.135232 -0.201882 0.358528 -0.717022 -0.713366 0.273049 0.144168 -0.200600 -0.101590 0.155758 -0.508348 -0.360612 0.284293 0.279820 0.306125 0.288035 0.242614 0.221843 0.229982 0.229147 0.273385 0.232949 0.320178 0.248179 0.245420 0.240271 0.238580 0.340181 0.330871 0.00000 -14.06929 -14.02419 -14.00683 -14.00211 -13.99552 -10.05270 -10.01938 -10.01049 -9.99465 -9.98735 -9.98645 -9.98575 -9.97590 -9.96808 -9.96758 -9.96033 -9.93697 -9.89583 -9.89572 -1.03710 -1.00700 -0.97651 -0.95742 -0.95053 -0.91893 -0.90209 -0.86184 -0.82827 -0.79199 -0.75595 -0.72441 -0.70259 -0.68652 -0.67631 -0.64051 -0.61393 -0.60923 -0.59379 -0.58193 -0.54486 -0.53745 -0.52897 -0.51787 -0.50629 -0.49440 -0.47347 -0.46213 -0.45842 -0.45682 -0.44577 -0.43769 -0.42933 -0.42349 -0.42092 -0.41182 -0.40897 -0.40261 -0.39293 -0.39159 -0.38085 -0.37103 -0.36248 -0.36076 -0.35443 -0.34833 -0.34619 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0.76121 0.76477 0.78537 0.81190 0.82017 0.82500 0.83023 0.83548 0.84524 0.85128 0.85689 0.86644 0.89540 0.91458 0.92905 0.93738 0.94809 0.95476 0.96385 0.98188 0.99154 0.99990 1.00591 1.02676 1.03355 1.04151 1.05421 1.06277 1.07908 1.08689 1.09568 1.10616 1.11037 1.13556 1.14023 1.15854 1.17194 1.18414 1.19871 1.22487 1.24301 1.26754 1.29733 1.31316 1.32240 1.34349 1.36162 1.39935 1.44785 1.47506 1.51511 1.59294 1.64042 1.69573 1.74402 1.77989 1.85100 22.33245 22.37293 22.42579 22.46112 22.48495 22.49107 22.50054 22.55672 22.58037 22.59187 22.62445 22.63611 22.64032 22.71026 31.45019 31.48079 31.52112 31.54510 31.56685 41.46884 41.51017 41.53081 41.55103 41.57860 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 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0.000013206 0.000015434 -0.000006445 -0.000002069 -0.000000369 0.000000744 -0.000013446 0.000006450 0.000010546 -0.000018671 -0.000002960 -0.000008637 -0.000014049 0.000001142 -0.000005255 0.000002347 0.000010464 0.000000068 0.000000620 0.000000077 -0.000000669 -0.000003145 0.000012890 -0.000033173 -0.000020667 -0.000002006 -0.000017157 0.000013849 -0.000012998 -0.000009034 0.000000668 318.1802999999998 AuxInfo=1/0/N:16,17,23,24,20,21,12,11,14,22,19,13,18,15,10,9,8,7,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,13.3,16.2,17.2,18.2,20.1/rA:41OOOOO1NN2N2N2NCCCCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s3s6s11;s3s12;s1s2;s15;s15;s4s5s14;s6s8;s6s7;s7s19;s9s10s21;s4;s8s9;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;s23;s23;s23;s24;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000286004 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H17N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.1802999999998 0 1 AuxInfo=1/0/N:16,17,23,24,20,21,12,11,14,22,19,13,18,15,10,9,8,7,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,13.3,16.2,17.2,18.2,20.1/rA:41OOOOO1NN2N2N2NCCCCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s3s6s11;s3s12;s1s2;s15;s15;s4s5s14;s6s8;s6s7;s7s19;s9s10s21;s4;s8s9;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;s23;s23;s23;s24;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19039.inp" -scrdir="/scratch/" chk=000286004-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286004 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 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000333 0.000080 0.077891 0.026976 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.329960e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2154.9396445844 274 644 274 88 88 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 41 41 41 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 0 0 0 318.1802999999998 AuxInfo=1/0/N:16,17,23,24,20,21,12,11,14,22,19,13,18,15,10,9,8,7,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,13.3,16.2,17.2,18.2,20.1/rA:41OOOOO1NN2N2N2NCCCCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s3s6s11;s3s12;s1s2;s15;s15;s4s5s14;s6s8;s6s7;s7s19;s9s10s21;s4;s8s9;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;s23;s23;s23;s24;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348655 0.000000 3.388428 3.354027 0.000000 5.864904 4.616760 3.191382 0.000000 4.998473 4.301131 3.211484 2.327774 0.000000 3.641038 4.740388 2.448058 4.821387 3.678140 0.000000 5.656021 6.670520 4.431431 5.793965 4.233445 2.298307 0.000000 4.726288 6.345957 3.942638 6.767890 6.079127 2.487868 3.646884 0.000000 6.927552 8.589895 6.031132 8.372230 7.464035 4.104816 3.781151 2.460319 0.000000 7.963830 9.401736 6.877147 8.529710 7.275056 4.692815 3.111890 4.238596 2.363931 0.000000 1.464857 2.417575 2.441702 4.716061 3.608202 2.542984 4.461649 4.295756 6.349164 7.072132 0.000000 2.410353 1.465946 2.445710 3.696070 2.946451 3.564601 5.318415 5.535806 7.600135 8.173737 1.567391 0.000000 2.516346 3.456408 1.482158 4.398030 3.646718 1.462792 3.723952 3.042753 5.184431 6.096487 1.556553 2.504918 0.000000 3.486359 2.515889 1.489362 2.400979 2.476138 3.409744 5.134402 5.309078 7.332065 7.916975 2.488062 1.549718 2.438493 0.000000 1.491166 1.492704 3.592981 5.686108 5.320354 4.676540 6.799376 5.753833 8.095956 9.213353 2.399949 2.404505 3.312467 3.357170 0.000000 2.437931 2.442431 5.113242 7.007954 6.552880 6.008566 8.038969 6.965808 9.259601 10.398473 3.624038 3.618286 4.728702 4.760213 1.523875 0.000000 2.499018 2.495090 3.401557 5.725246 5.870925 4.892085 7.167096 5.493963 7.945367 9.337585 3.219407 3.240750 3.449608 3.538991 1.536475 2.570125 0.000000 4.727414 3.736032 2.458482 1.380344 1.256573 3.763804 4.840096 5.945767 7.605268 7.755930 3.472571 2.555619 3.345879 1.530478 4.769418 6.092056 5.068924 0.000000 4.521788 5.942741 3.469553 5.960323 4.972371 1.406376 2.332066 1.361911 2.720095 3.695559 3.718359 4.888605 2.520381 4.670702 5.634015 6.910371 5.645685 5.042268 0.000000 4.538512 5.351549 3.291354 4.744981 3.125739 1.413165 1.344457 3.588059 4.525121 4.360754 3.232740 3.979899 2.615589 3.846974 5.581817 6.852119 6.016192 3.655658 2.255409 0.000000 5.632908 6.967642 4.497376 6.446750 5.203807 2.245573 1.409973 2.484186 2.412632 2.447794 4.672687 5.759349 3.656676 5.531846 6.816953 8.063119 6.968259 5.550056 1.417633 2.176824 0.000000 6.782455 8.280227 5.733464 7.725945 6.588831 3.578800 2.595871 2.870378 1.376269 1.368908 5.969161 7.130638 4.902042 6.875183 7.998072 9.201464 8.040404 6.914551 2.416230 3.587612 1.425935 0.000000 7.152980 5.953851 4.470473 1.488205 2.751201 5.671270 6.110613 7.673804 8.954506 8.758616 5.892911 4.937129 5.553018 3.783732 7.083930 8.375170 7.199602 2.434235 6.733880 5.268043 6.941227 8.157078 0.000000 6.002163 7.705950 5.237800 7.903717 7.184669 3.622651 4.103079 1.367711 1.368732 3.605807 5.601685 6.872287 4.384525 6.618037 7.076524 8.228723 6.787226 7.136670 2.257815 4.449792 2.715935 2.358091 8.685433 0.000000 2.069803 3.193728 3.279636 5.242965 3.663439 2.593878 4.041943 4.496197 6.244766 6.692873 1.100662 2.252034 2.211175 3.272782 3.241839 4.199394 4.242364 3.896123 3.727838 2.909737 4.418713 5.714252 6.235651 5.682844 0.000000 3.143817 2.078122 3.304629 3.784455 2.608951 4.075992 5.445938 6.279113 8.156642 8.448198 2.240071 1.100531 3.313734 2.209615 3.224257 4.159493 4.257174 2.590273 5.459869 4.130096 6.121212 7.530299 4.799095 7.567731 2.446091 0.000000 2.540478 3.884989 2.085247 5.248403 4.731730 2.050972 4.312222 2.509640 4.896224 6.215738 2.204504 3.283509 1.104199 3.242432 3.319783 4.664077 3.127781 4.324740 2.524024 3.420801 3.882763 4.913041 6.463577 3.870293 2.900211 4.209525 0.000000 3.989888 2.563105 2.094118 2.459927 3.317283 4.365774 6.164135 5.999827 8.123802 8.851570 3.309484 2.204820 3.259045 1.101042 3.444656 4.770227 3.333385 2.169532 5.529286 4.905845 6.476516 7.770919 3.940733 7.313320 4.209271 2.879059 3.835349 0.000000 2.638160 2.652990 5.528404 7.213747 6.461314 6.157155 7.993332 7.342546 9.509704 10.447405 3.674421 3.661187 5.019456 5.029271 2.161510 1.101219 3.511302 6.190489 7.131581 6.816706 8.155547 9.330255 8.484882 8.587861 3.984686 3.927059 5.120392 5.188180 0.000000 3.404101 2.715886 5.606921 7.179211 7.008811 6.830485 8.900692 7.815234 10.168924 11.332027 4.444557 4.111705 5.475592 5.100203 2.165409 1.102995 2.830701 6.425557 7.777103 7.665626 8.956291 10.120282 8.560000 9.101556 5.104512 4.617126 5.430000 4.881055 1.795685 0.000000 2.721582 3.408696 5.621565 7.845571 7.359899 6.297285 8.352447 6.881595 9.148946 10.460115 4.120641 4.444428 5.070213 5.520585 2.165683 1.102998 2.823924 6.909654 7.010301 7.259664 8.211088 9.231995 9.237031 8.060288 4.650477 5.065382 4.782183 5.563485 1.795407 1.793484 0.000000 3.448517 2.775538 4.078325 5.923305 6.380036 5.857257 8.114023 6.505925 8.961754 10.350651 4.121553 3.790408 4.398913 3.973099 2.172085 2.814057 1.103762 5.461249 6.656609 6.922669 7.968590 9.057617 7.407542 7.790498 5.148731 4.723267 4.154076 3.470694 3.816249 2.625853 3.165722 0.000000 2.769570 2.745044 2.472603 4.951875 5.258227 4.207803 6.479953 4.831770 7.267704 8.628696 3.009220 3.027674 2.789145 2.878199 2.196795 3.525424 1.103154 4.378531 4.945464 5.356896 6.262562 7.336616 6.415647 6.138548 4.097366 4.118245 2.500609 2.698004 4.343965 3.831402 3.837030 1.790959 0.000000 2.765004 3.446583 4.068367 6.686709 6.732040 5.193273 7.474017 5.322453 7.757789 9.355770 3.745392 4.126470 3.852562 4.473169 2.173619 2.832782 1.103650 5.993320 5.711286 6.436174 7.088130 8.021872 8.149769 6.519269 4.674260 5.139853 3.235455 4.357107 3.825997 3.204483 2.638991 1.793410 1.792649 0.000000 4.602088 5.000666 3.374969 4.177544 2.222800 2.194185 2.161320 4.585454 5.608287 5.272623 3.180561 3.555422 2.953710 3.488919 5.503340 6.730761 6.099961 3.014814 3.293540 1.088391 3.236211 4.623161 4.605477 5.520084 2.797713 3.453524 3.950429 4.570804 6.594551 7.474763 7.283789 6.913311 5.493448 6.672490 0.000000 7.323461 6.453392 4.502980 2.130182 2.766637 5.291909 5.398306 7.222139 8.249867 7.887732 5.973216 5.275447 5.449306 4.120660 7.458451 8.817006 7.563732 2.733024 6.220448 4.744983 6.250801 7.388688 1.102296 8.116561 6.214900 5.170155 6.357844 4.480689 8.916081 9.117798 9.609402 7.903714 6.707275 8.432775 4.175740 0.000000 7.350875 6.027565 5.065752 2.133959 2.707951 6.115875 6.431887 8.305072 9.569166 9.221314 6.086224 5.027634 6.003068 4.150860 7.284512 8.461481 7.604962 2.721177 7.275385 5.561161 7.413894 8.681136 1.102466 9.343533 6.303378 4.651040 6.992607 4.367624 8.440058 8.633008 9.387923 7.797866 6.934307 8.596031 4.729917 1.800697 0.000000 7.923856 6.589384 5.100722 2.060592 3.811869 6.527856 7.040499 8.361289 9.659604 9.546066 6.742189 5.721715 6.327404 4.459098 7.712712 8.997810 7.670223 3.305660 7.521503 6.233166 7.778773 8.935384 1.097962 9.351803 7.184097 5.666409 7.151851 4.376284 9.188899 9.080523 9.862360 7.756546 6.862286 8.629638 5.642699 1.817149 1.818580 0.000000 6.501451 8.268624 5.898850 8.683563 8.120083 4.549026 5.196118 2.095025 2.090215 4.452642 6.299812 7.578264 5.098168 7.323769 7.492444 8.571257 7.048425 7.970211 3.253653 5.490148 3.809484 3.326234 9.533714 1.093917 6.469797 8.353742 4.398813 7.919494 9.017941 9.414554 8.284521 8.015517 6.452515 6.631939 6.545222 9.004367 10.238121 10.139966 0.000000 8.124542 9.415061 6.980294 8.313172 6.916789 4.793924 2.824096 4.846913 3.288238 1.017658 7.112228 8.109520 6.249639 7.869804 9.371515 10.558143 9.613449 7.534789 4.051228 4.161780 2.656991 2.073049 8.405312 4.426549 6.641776 8.256959 6.538572 8.848069 10.525474 11.483076 10.708652 10.609116 8.903787 9.731767 4.929268 7.499647 8.779870 9.230867 5.351665 0.000000 8.778293 10.302966 7.739036 9.459232 8.276069 5.592303 4.126157 4.794199 2.546461 1.017751 7.965921 9.112524 6.953948 8.842772 10.036420 11.199593 10.095405 8.722333 4.480178 5.356619 3.357906 2.063985 9.682497 3.907430 7.606040 9.424258 6.969767 9.749383 11.277093 12.143946 11.194455 11.115075 9.390621 10.037898 6.285514 8.791329 10.178375 10.432249 4.562900 1.772703 0.000000 C14H17N5O5 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 0 0 0 318.1802999999998 AuxInfo=1/0/N:16,17,23,24,20,21,12,11,14,22,19,13,18,15,10,9,8,7,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,13.3,16.2,17.2,18.2,20.1/rA:41OOOOO1NN2N2N2NCCCCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s3s6s11;s3s12;s1s2;s15;s15;s4s5s14;s6s8;s6s7;s7s19;s9s10s21;s4;s8s9;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;s23;s23;s23;s24;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3297357 0.1626607 0.1222282 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= 15931 NPrTT= 82365 LenC2= 13567 LenP2D= 42558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.56D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 262 262 262 262 262 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1191.72941244524 -1191.84020850680 -0.110796061555 -1191.93703568815 -0.096827181359 -1191.21453403303 0.722501655122 -1192.01834776525 -0.803813732217 -1192.07185363732 -0.053505872072 -1192.08864612918 -0.016792491861 -1192.08937193568 -0.000725806501 -1192.08944550528 -0.000073569594 -1192.08946628756 -0.000020782285 -1192.08980766510 -0.000341377541 -1192.08980843048 -0.000000765373 -1192.08980833580 0.000000094678 -1192.08980870203 -0.000000366236 -1192.08980873626 -0.000000034229 -1192.08980873769 -0.000000001425 -1192.08980873794 -0.000000000256 -1192.08980873797 -0.000000000026 -1192.08980874 18 1.186879482065e+03 -7.096334596160e+03 2.562425660773e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132172. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 4.43D+02 1.41D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 2.09D+02 3.45D+00. 123 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 7.77D-01 7.99D-02. 123 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 5.74D-04 2.78D-03. 97 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.18D-07 2.99D-05. 15 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 1.05D-11 3.06D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 1.76D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 607 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.495 -1.822 200.942 5.474 -23.689 147.805 441.426 -1.544 336.429 26.922 -77.538 295.735 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4559.800S 2018-03-28T08:31:28.000+02:00 -18.83484 -18.80011 -18.78855 -18.78845 -18.78761 -14.06929 -14.02419 -14.00682 -14.00211 -13.99551 -10.05270 -10.01939 -10.01049 -9.99464 -9.98736 -9.98646 -9.98577 -9.97591 -9.96807 -9.96758 -9.96033 -9.93698 -9.89583 -9.89572 -1.03711 -1.00701 -0.97651 -0.95743 -0.95053 -0.91894 -0.90209 -0.86183 -0.82827 -0.79198 -0.75596 -0.72441 -0.70258 -0.68652 -0.67631 -0.64051 -0.61394 -0.60922 -0.59379 -0.58193 -0.54486 -0.53745 -0.52897 -0.51787 -0.50629 -0.49441 -0.47347 -0.46213 -0.45842 -0.45682 -0.44578 -0.43769 -0.42933 -0.42349 -0.42093 -0.41182 -0.40897 -0.40260 -0.39293 -0.39159 -0.38085 -0.37103 -0.36248 -0.36076 -0.35443 -0.34833 -0.34619 -0.33164 -0.32815 -0.31935 -0.31444 -0.31114 -0.29464 -0.28345 -0.27682 -0.26046 -0.25968 -0.24587 -0.24252 -0.23413 -0.23003 -0.22456 -0.20253 -0.19801 -0.08584 -0.06183 -0.03820 -0.01716 0.00765 0.02258 0.03656 0.05843 0.06333 0.07683 0.08340 0.08703 0.09025 0.09636 0.10324 0.10768 0.11008 0.11462 0.11526 0.11877 0.12467 0.13097 0.13329 0.13748 0.14582 0.15337 0.15738 0.15983 0.16836 0.17637 0.18225 0.18793 0.18950 0.19315 0.19515 0.19798 0.20189 0.20884 0.21647 0.22652 0.23041 0.23145 0.24078 0.24808 0.25089 0.25238 0.25941 0.26457 0.26841 0.27328 0.27527 0.28531 0.29013 0.29200 0.30039 0.31014 0.31644 0.32347 0.32571 0.33053 0.33531 0.33949 0.34365 0.35232 0.35711 0.36466 0.37096 0.37755 0.38831 0.39109 0.39535 0.39819 0.39952 0.41838 0.42018 0.42444 0.42632 0.43858 0.44724 0.45910 0.47095 0.48003 0.48950 0.50399 0.50691 0.51542 0.53527 0.54653 0.54952 0.56571 0.58062 0.58339 0.60545 0.61987 0.62473 0.64414 0.64632 0.65779 0.67132 0.67695 0.69047 0.70567 0.70617 0.72424 0.73958 0.76116 0.76471 0.78533 0.81190 0.82017 0.82500 0.83022 0.83547 0.84524 0.85123 0.85686 0.86643 0.89539 0.91460 0.92903 0.93737 0.94809 0.95475 0.96383 0.98187 0.99154 0.99984 1.00597 1.02674 1.03352 1.04150 1.05423 1.06277 1.07907 1.08690 1.09568 1.10621 1.11035 1.13555 1.14022 1.15851 1.17194 1.18413 1.19871 1.22483 1.24301 1.26756 1.29732 1.31318 1.32241 1.34348 1.36161 1.39932 1.44783 1.47503 1.51514 1.59292 1.64038 1.69573 1.74401 1.77991 1.85101 22.33244 22.37293 22.42578 22.46112 22.48495 22.49106 22.50055 22.55671 22.58036 22.59186 22.62445 22.63611 22.64031 22.71026 31.45019 31.48079 31.52112 31.54510 31.56686 41.46883 41.51017 41.53080 41.55101 41.57860 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 39 40 41 O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.263783 -0.272402 -0.231629 -0.246054 -0.264105 -0.189946 -0.089124 -0.048430 -0.063887 -0.611020 -0.173873 -0.155294 -0.103512 -0.176007 0.332320 -0.696813 -0.686775 0.279453 0.156184 -0.218288 -0.100723 0.160488 -0.502185 -0.364548 0.277251 0.275657 0.300308 0.284227 0.244040 0.221569 0.223980 0.222828 0.272361 0.228626 0.318694 0.251607 0.246353 0.242940 0.243558 0.343627 0.332330 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 O O O O O N N N N N C C C C C C C C C C C C C C -0.263783 -0.272402 -0.231629 -0.246054 -0.264105 -0.189946 -0.089124 -0.048430 -0.063887 0.064937 0.103378 0.120363 0.196796 0.108220 0.332320 -0.007224 0.037040 0.279453 0.156184 0.100405 -0.100723 0.160488 0.238714 -0.120990 0.00000 8.81162798e-01 1.03005468e+00 -1.93455378e-01 2.56494729e+02 -1.82196502e+00 2.00941877e+02 5.47423702e+00 -2.36888311e+01 1.47805373e+02 -7.4565 -2.9416 0.0004 0.0005 0.0009 5.3745 18.3695 33.9106 43.7455 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1761 33.7080 43.6750 47.4726 69.8738 73.5139 108.6978 113.0878 128.4194 143.1076 160.3801 170.9239 192.7582 213.8636 229.2602 248.6305 258.7051 267.5017 271.7517 283.5841 300.5711 332.9461 351.4718 380.4047 398.8452 409.7959 487.8890 509.8467 509.9986 545.0939 545.3027 562.2888 598.9712 608.6161 645.5998 649.5635 658.2150 669.6007 684.9555 701.9755 724.6645 733.8316 735.1588 773.6219 798.1309 833.8042 846.8340 855.1217 858.5466 862.8534 875.7889 915.9734 924.3235 929.1637 950.4931 959.1176 966.7764 990.4524 996.7024 1003.8647 1023.1849 1040.6415 1069.6983 1113.8849 1125.5327 1139.0168 1148.2451 1161.7143 1187.8506 1200.3774 1207.5325 1227.7293 1236.3209 1258.0165 1264.1600 1264.6192 1285.7442 1297.8649 1302.9826 1314.4475 1322.2400 1352.0051 1356.7030 1383.4268 1385.0750 1397.3813 1404.7664 1422.2940 1431.0616 1453.0843 1453.3656 1458.2116 1460.1539 1462.5612 1475.3446 1485.0980 1544.8202 1578.3448 1622.3401 1632.4191 2995.4941 3009.6993 3011.4812 3053.0205 3075.3001 3086.2869 3088.0777 3098.6584 3100.0933 3112.5004 3117.0913 3123.8156 3160.9654 3166.8156 3222.6772 3540.8594 3696.3080 5.1626 4.5394 5.3543 5.0412 3.7199 1.1345 7.5079 5.1273 5.1133 4.7745 5.1973 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