Gaussian 09 GINC-KIMIK2098 CBGUSER 000155468 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:14,20,18,15,17,16,13,10,11,12,8,19,5,6,7,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s5;s6;s1s3s5;s5;s6;s7;s8;s8;s10;s12s15;s11;s13s17;s2s4;s19;s3;s10;s11;s12;s13;s14;s14;s14;s4;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1104.inp" -scrdir="/scratch/" chk=000155468.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000155468 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 16 16 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 10 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 19 20 20 20 9 19 6 9 21 7 19 29 7 9 10 8 11 12 13 14 15 22 17 23 16 24 18 25 26 27 28 16 30 31 18 32 33 20 34 35 36 1.24 1.2267 1.4165 1.4004 1.0167 1.3979 1.3996 1.0171 1.395 1.4575 1.3949 1.3852 1.3855 1.3949 1.3948 1.4944 1.395 1.0871 1.3949 1.0789 1.3948 1.0803 1.3949 1.0868 1.0957 1.0951 1.095 1.3948 1.086 1.0863 1.3947 1.0862 1.086 1.5082 1.0936 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 7 7 19 7 7 9 3 3 8 4 4 5 6 6 13 1 1 3 5 5 15 6 6 17 7 7 16 8 8 18 8 8 8 26 26 27 10 10 16 12 12 15 11 11 18 13 13 17 2 2 4 19 19 19 34 34 35 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 9 21 21 19 29 29 9 10 10 8 11 11 5 12 12 13 14 14 3 5 5 15 22 22 17 23 23 16 24 24 18 25 25 26 27 28 27 28 28 16 30 30 15 31 31 18 32 32 17 33 33 4 20 20 34 35 36 35 36 36 128.3824 115.8063 115.8108 128.0408 115.8181 116.1411 121.4113 119.9899 118.5988 120.1751 118.4457 121.3793 121.0023 118.9997 119.998 119.309 121.853 118.8379 125.2954 118.9306 115.7632 120.0028 120.7104 119.2867 119.3069 125.5728 115.1203 120.0094 124.7353 115.2553 120.0039 120.9862 119.0099 111.7524 110.5855 110.5953 107.1034 107.0999 109.5758 120.0038 120.0014 119.9948 119.9961 120.096 119.908 120.0003 120.09 119.9097 120.0006 120.013 119.9864 127.5239 120.7976 111.6783 109.759 109.8225 109.8241 108.9692 109.5358 108.9101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 21 21 6 6 21 21 19 19 29 29 7 7 29 29 9 9 10 10 7 7 10 10 7 7 9 9 3 3 11 11 3 3 8 8 4 4 5 5 6 6 14 14 6 6 6 13 13 13 5 5 22 22 6 6 23 23 7 7 24 24 8 8 25 25 10 10 30 30 11 11 32 32 2 2 2 4 4 4 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 19 19 6 6 6 6 9 9 9 9 7 7 7 7 19 19 19 19 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 18 20 20 20 20 20 20 8 11 8 11 1 5 1 5 5 12 5 12 2 20 2 20 4 12 4 12 1 3 1 3 15 22 15 22 13 14 13 14 17 23 17 23 16 24 16 24 18 25 18 25 26 27 28 26 27 28 16 30 16 30 18 32 18 32 15 31 15 31 17 33 17 33 12 31 12 31 13 33 13 33 34 35 36 34 35 36 179.9903 -0.0004 0.2701 -179.7206 -0.0003 -178.7831 179.7199 0.9371 179.9302 -0.0008 -0.0776 179.9914 0.1796 179.999 -179.8125 0.0069 0.0416 179.9719 -179.9304 -0.0001 -88.8371 90.0278 91.1353 -89.9998 -0.003 179.9921 -179.9758 0.0193 -179.9956 0.0142 -0.0052 -179.9954 -179.9989 0.0157 0.0105 -179.9748 179.9334 -0.0472 0.0017 -179.979 0.0025 -179.9954 179.9931 -0.0049 179.9446 -60.8394 60.7265 -0.0456 119.1703 -119.2637 0.0046 -179.9975 -179.9907 0.0073 -0.0132 -179.9996 179.9736 -0.0127 -0.0001 -179.9991 179.9823 -0.0167 -0.0054 -179.9989 179.9926 -0.001 -0.003 179.996 179.9991 -0.0019 0.0108 -179.9957 179.9971 -0.0093 118.7543 -1.0232 -120.7685 -61.0789 179.1435 59.3983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10249 LenP2D= 32763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.97D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00344 0.00502 0.00789 0.00983 0.01469 0.01590 0.01650 0.01667 0.01804 0.02015 0.02028 0.02056 0.02133 0.02149 0.02155 0.02157 0.02158 0.02158 0.02158 0.02162 0.02171 0.02182 0.02222 0.02229 0.02258 0.03182 0.04087 0.05330 0.06068 0.06986 0.07098 0.07294 0.13424 0.14745 0.15834 0.15890 0.15974 0.15988 0.15999 0.16000 0.16001 0.16005 0.16019 0.16031 0.16048 0.16212 0.16256 0.17014 0.21818 0.21912 0.22414 0.22456 0.22587 0.23276 0.24102 0.24536 0.24665 0.24992 0.25518 0.25965 0.27252 0.31423 0.33128 0.33831 0.34147 0.34177 0.34222 0.34421 0.34487 0.34997 0.35101 0.35181 0.35235 0.35248 0.35275 0.35432 0.35780 0.36419 0.37803 0.40464 0.41342 0.42611 0.42723 0.43130 0.43789 0.44540 0.44797 0.45242 0.45622 0.45946 0.46440 0.46491 0.46588 0.46903 0.47572 0.49404 0.52832 0.64797 0.83111 0.87990 0.94323 RFO step: Lambda=-2.10562900D-09. 1 2 0.00062364 0.00000066 0.00000064 0.00000002 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 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 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 2.43151 2.39707 2.69605 2.62424 1.92876 2.66684 2.63921 1.96827 2.72818 2.83711 2.68995 2.70772 2.68350 2.69239 2.67015 2.87403 2.65689 2.07337 2.66544 2.06050 2.65638 2.06263 2.67105 2.07210 2.08269 2.09575 2.09649 2.67535 2.06836 2.07021 2.66781 2.07019 2.06939 2.88474 2.08619 2.08582 2.08386 2.25845 2.00566 2.01817 2.24559 1.96121 2.07595 2.10328 2.06480 2.11509 2.03943 2.14185 2.10190 2.07086 2.12808 2.08424 2.06458 2.11910 2.09950 2.12555 2.13183 2.02551 2.12654 2.09609 2.05948 2.08959 2.07832 2.11525 2.10175 2.06115 2.12026 2.12296 2.07092 2.08930 1.92835 1.96166 1.95938 1.86324 1.86328 1.88262 2.07934 2.09804 2.10572 2.10781 2.08035 2.09486 2.10553 2.07953 2.09812 2.08179 2.09671 2.10469 2.17280 2.12119 1.98919 1.90151 1.90173 1.98106 1.87011 1.90225 1.90400 3.12568 -0.02010 0.03225 -3.11352 -0.08658 3.08072 3.00656 -0.10932 -3.05104 0.09410 0.12287 -3.01517 0.01152 -3.13022 3.11895 -0.02279 0.06416 -3.08090 -3.07106 0.06707 -0.31537 2.80041 2.81966 -0.34774 -0.04967 3.04085 3.09834 -0.09432 3.13609 -0.00239 -0.00142 -3.13990 -3.13436 0.01331 0.00290 -3.13261 3.09955 -0.03621 -0.03846 3.10897 -0.00028 -3.14108 3.13824 -0.00256 -3.13721 -1.05797 1.06819 0.00756 2.08679 -2.07023 0.00217 3.13020 -3.08938 0.03864 -0.00269 3.14128 3.13268 -0.00653 -0.01002 -3.13197 3.12553 0.00358 0.00048 3.14100 3.14128 -0.00139 0.02853 -3.13286 -3.09943 0.02236 0.00102 -3.13950 3.14021 -0.00031 1.03171 -1.00316 -3.12852 -2.10974 2.13857 0.01321 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00250 -0.00242 -0.00237 -0.00254 -0.00246 -0.00241 2.43149 2.39706 2.69604 2.62425 1.92876 2.66683 2.63923 1.96826 2.72818 2.83711 2.68995 2.70772 2.68350 2.69240 2.67015 2.87403 2.65689 2.07338 2.66544 2.06050 2.65637 2.06263 2.67106 2.07210 2.08269 2.09576 2.09649 2.67536 2.06836 2.07021 2.66781 2.07019 2.06939 2.88474 2.08616 2.08585 2.08385 2.25845 2.00565 2.01818 2.24559 1.96122 2.07595 2.10327 2.06480 2.11510 2.03943 2.14186 2.10189 2.07087 2.12808 2.08424 2.06458 2.11910 2.09949 2.12556 2.13182 2.02551 2.12654 2.09610 2.05946 2.08960 2.07833 2.11524 2.10176 2.06113 2.12028 2.12297 2.07092 2.08930 1.92835 1.96168 1.95938 1.86323 1.86328 1.88262 2.07934 2.09804 2.10572 2.10780 2.08037 2.09485 2.10554 2.07952 2.09812 2.08179 2.09671 2.10469 2.17278 2.12118 1.98922 1.90147 1.90174 1.98115 1.87005 1.90233 1.90391 3.12585 -0.01988 0.03236 -3.11337 -0.08660 3.08074 3.00661 -0.10924 -3.05096 0.09419 0.12299 -3.01504 0.01170 -3.13000 3.11909 -0.02261 0.06420 -3.08086 -3.07103 0.06710 -0.31538 2.80036 2.81966 -0.34779 -0.04968 3.04086 3.09833 -0.09432 3.13614 -0.00232 -0.00141 -3.13988 -3.13442 0.01324 0.00289 -3.13263 3.09951 -0.03623 -0.03850 3.10895 -0.00028 -3.14108 3.13823 -0.00257 -3.13719 -1.05796 1.06820 0.00759 2.08682 -2.07020 0.00216 3.13017 -3.08941 0.03860 -0.00269 3.14128 3.13270 -0.00651 -0.01001 -3.13195 3.12553 0.00359 0.00048 3.14100 3.14127 -0.00140 0.02854 -3.13286 -3.09941 0.02237 0.00102 -3.13949 3.14021 -0.00030 1.02921 -1.00559 -3.13089 -2.11228 2.13611 0.01080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.004300 0.000624 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.662586e-09 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 10 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 19 20 20 20 9 19 6 9 21 7 19 29 7 9 10 8 11 12 13 14 15 22 17 23 16 24 18 25 26 27 28 16 30 31 18 32 33 20 34 35 36 1.2867 1.2685 1.4267 1.3887 1.0207 1.4112 1.3966 1.0416 1.4437 1.5013 1.4235 1.4329 1.42 1.4247 1.413 1.5209 1.406 1.0972 1.4105 1.0904 1.4057 1.0915 1.4135 1.0965 1.1021 1.109 1.1094 1.4157 1.0945 1.0955 1.4117 1.0955 1.0951 1.5265 1.104 1.1038 1.1027 -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 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 6 6 9 7 7 19 7 7 9 3 3 8 4 4 5 6 6 13 1 1 3 5 5 15 6 6 17 7 7 16 8 8 18 8 8 8 26 26 27 10 10 16 12 12 15 11 11 18 13 13 17 2 2 4 19 19 19 34 34 35 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 9 21 21 19 29 29 9 10 10 8 11 11 5 12 12 13 14 14 3 5 5 15 22 22 17 23 23 16 24 24 18 25 25 26 27 28 27 28 28 16 30 30 15 31 31 18 32 32 17 33 33 4 20 20 34 35 36 35 36 36 129.3998 114.9156 115.6329 128.663 112.369 118.9433 120.5091 118.3044 121.1855 116.8505 122.719 120.4301 118.6514 121.93 119.4183 118.2918 121.4155 120.2924 121.7852 122.1447 116.053 121.8416 120.0969 117.9993 119.725 119.0792 121.1949 120.4216 118.0954 121.4821 121.6368 118.6548 119.7083 110.4864 112.3949 112.2643 106.7556 106.7581 107.8662 119.1375 120.2089 120.649 120.7685 119.1953 120.0267 120.6382 119.1484 120.2132 119.2779 120.1325 120.5896 124.4925 121.5352 113.9723 108.9484 108.9611 113.5064 107.1492 108.991 109.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 21 21 6 6 21 21 19 19 29 29 7 7 29 29 9 9 10 10 7 7 10 10 7 7 9 9 3 3 11 11 3 3 8 8 4 4 5 5 6 6 14 14 6 6 6 13 13 13 5 5 22 22 6 6 23 23 7 7 24 24 8 8 25 25 10 10 30 30 11 11 32 32 2 2 2 4 4 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 19 6 6 6 6 9 9 9 9 7 7 7 7 19 19 19 19 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 18 20 20 20 20 20 8 11 8 11 1 5 1 5 5 12 5 12 2 20 2 20 4 12 4 12 1 3 1 3 15 22 15 22 13 14 13 14 17 23 17 23 16 24 16 24 18 25 18 25 26 27 28 26 27 28 16 30 16 30 18 32 18 32 15 31 15 31 17 33 17 33 12 31 12 31 13 33 13 33 34 35 36 34 35 179.0884 -1.1515 1.848 -178.3918 -4.9606 176.5124 172.2634 -6.2636 -174.8119 5.3918 7.04 -172.7562 0.6601 -179.3484 178.703 -1.3055 3.6761 -176.5224 -175.9589 3.8426 -18.0696 160.4516 161.5547 -19.9241 -2.8459 174.2281 177.5217 -5.4043 179.6846 -0.1371 -0.0813 -179.9031 -179.5858 0.7628 0.166 -179.4854 177.591 -2.0745 -2.2038 178.1307 -0.0158 -179.9704 179.808 -0.1466 -179.7486 -60.6174 61.2026 0.4332 119.5644 -118.6155 0.1245 179.347 -177.0085 2.214 -0.1543 179.9818 179.4895 -0.3743 -0.5741 -179.4489 179.0798 0.2051 0.0278 179.9662 179.982 -0.0796 1.6347 -179.4998 -177.5843 1.2812 0.0582 -179.8799 179.9206 -0.0175 59.1125 -57.4771 -179.2511 -120.8793 122.5311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:14,20,18,15,17,16,13,10,11,12,8,19,5,6,7,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s5;s6;s1s3s5;s5;s6;s7;s8;s8;s10;s12s15;s11;s13s17;s2s4;s19;s3;s10;s11;s12;s13;s14;s14;s14;s4;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.670346 0.000000 2.346345 5.728470 0.000000 3.396880 2.356981 3.478988 0.000000 2.326089 4.392955 2.420694 2.430873 0.000000 2.997969 6.800437 1.416503 4.550699 3.789239 0.000000 3.208724 3.010981 3.288115 1.397930 1.395002 4.611303 0.000000 4.368455 7.535221 2.428492 5.454278 4.827752 1.385152 5.552622 0.000000 1.240021 5.178861 1.400368 2.875036 1.457534 2.535903 2.487935 3.763191 0.000000 3.186921 5.341179 3.250327 3.701267 1.394881 4.578924 2.415986 5.519383 2.452849 0.000000 2.809041 7.369611 2.407466 5.062916 4.390133 1.385540 5.237992 2.415990 2.948433 5.211796 0.000000 4.463817 2.840251 4.524075 2.406384 2.416106 5.897132 1.394904 6.746129 3.761165 2.789639 6.594467 0.000000 5.313054 8.706159 3.699448 6.633316 6.120030 2.399130 6.848995 1.394848 4.932445 6.818522 2.789610 8.086860 0.000000 5.179207 7.395523 2.886151 5.569376 4.958281 2.517275 5.546734 1.494395 4.274644 5.511028 3.794204 6.537062 2.487895 0.000000 4.448265 5.246671 4.496746 4.187500 2.416118 5.871906 2.789714 6.718841 3.738131 1.394973 6.573752 2.415760 8.061114 6.506816 0.000000 4.967045 4.159030 5.017178 3.685254 2.789941 6.433038 2.416034 7.257139 4.247187 2.416039 7.167705 1.394760 8.627506 6.965604 1.394775 0.000000 4.127624 8.563360 3.685791 6.315592 5.781188 2.399490 6.596612 2.789784 4.343023 6.572103 1.394907 7.960889 2.415873 4.283977 7.940662 8.552501 0.000000 5.215865 9.169094 4.186849 7.004940 6.520128 2.770454 7.297276 2.416065 5.165173 7.270258 2.415851 8.621466 1.394928 3.774874 8.598668 9.201804 1.394674 0.000000 4.701286 1.226707 4.768798 1.399640 3.762328 5.734513 2.514877 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13248 0.85919 0.97297 0.85362 1.31503 1.02323 1.05701 0.42013 0.37026 0.20396 1.13245 0.85924 0.97253 0.84200 1.05534 1.33512 1.01614 0.21912 0.42901 0.35778 1.15915 0.83105 0.82455 0.75080 0.98870 1.13760 0.99478 0.13440 0.47459 0.16638 1.15910 0.83112 0.82220 0.74397 1.01066 0.97615 1.15381 0.20522 0.09403 0.44768 1.17415 0.81379 0.74813 0.37889 0.90337 0.93619 0.84312 -0.07643 -0.04969 0.20525 1.17429 0.81390 0.76389 0.29478 0.81467 0.83437 0.97170 -0.05977 0.17626 -0.10280 1.17430 0.81386 0.76399 0.31135 0.94603 0.83314 0.83335 -0.07283 -0.05210 0.16170 1.17427 0.81394 0.75312 0.33801 0.92515 0.80806 0.90089 -0.07429 0.19765 -0.13962 1.17441 0.81382 0.78561 0.28530 0.91065 0.76631 0.85991 0.10928 0.19258 0.07676 1.17435 0.81399 0.75361 0.53292 0.92533 0.92464 0.78262 0.14657 0.08137 0.22851 1.17428 0.81402 0.75247 0.52676 0.93713 0.77531 0.94824 0.04170 0.22050 0.14024 1.17428 0.81399 0.75117 0.53596 0.91694 0.95499 0.78416 0.13928 0.05807 0.22647 1.17436 0.81403 0.75395 0.52780 0.91452 0.77987 0.93940 0.09175 0.23527 0.18185 1.17414 0.81428 0.72272 0.72916 0.93740 0.92813 0.89288 0.27020 0.20887 0.16667 1.17436 0.81412 0.75355 0.50739 0.90307 0.94546 0.78405 -0.00151 0.15259 0.21632 1.17439 0.81405 0.75535 0.53831 0.92646 0.92769 0.76726 0.13508 -0.01283 0.22613 1.17438 0.81407 0.75390 0.53578 0.91769 0.76694 0.94077 0.02010 0.23350 0.11446 1.17437 0.81412 0.75547 0.50630 0.93419 0.77483 0.92010 0.15887 0.23620 -0.03241 1.17450 0.81416 0.79298 0.21796 0.85775 0.89523 0.75054 0.06394 0.08371 0.14528 1.17414 0.81425 0.72696 0.71691 0.93504 0.89485 0.93258 0.23772 0.18184 0.20336 0.49687 0.15986 0.51879 0.22706 0.51064 0.17301 0.50981 0.17576 0.52073 0.23940 0.51293 0.23793 0.51299 0.25810 0.51262 0.25367 0.49903 0.15819 0.52009 0.24357 0.51997 0.24263 0.52042 0.24412 0.52067 0.24607 0.51025 0.25444 0.50771 0.22519 0.50955 0.24698 3.2753 -0.1883 2.9037 4.3811 -122.6481 -110.1436 -118.3131 10.1195 3.8757 -5.9259 -5.6132 6.8914 -1.2782 10.1195 3.8757 -5.9259 88.4905 -18.5022 5.3403 -17.0031 -44.7116 -0.5723 28.1712 6.2075 -9.3472 10.3061 -6032.6595 -1733.6395 -870.8882 382.0406 -9.0985 27.1361 1.3587 -0.6212 0.2965 -1443.1266 -1103.8301 -476.8539 -70.3326 9.6462 -2.1506 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 0 252.18339999999984 AuxInfo=1/0/N:14,20,18,15,17,16,13,10,11,12,8,19,5,6,7,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s5;s6;s1s3s5;s5;s6;s7;s8;s8;s10;s12s15;s11;s13s17;s2s4;s19;s3;s10;s11;s12;s13;s14;s14;s14;s4;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.965788 0.000000 2.338039 6.494957 0.000000 2.628385 2.359238 4.234344 0.000000 2.442385 4.419575 2.452313 2.455520 0.000000 2.973532 7.637805 1.426689 5.321692 3.837581 0.000000 2.945716 2.997151 3.757322 1.411231 1.443690 5.068804 0.000000 4.381309 8.869765 2.436218 6.601307 4.849801 1.432861 6.181457 0.000000 1.286701 5.188305 1.388687 2.884205 1.501336 2.545382 2.557144 3.776620 0.000000 3.705535 5.381327 2.880236 3.743593 1.423458 4.270923 2.461561 4.937061 2.548226 0.000000 2.882192 7.795863 2.498423 5.473405 4.558837 1.420046 5.570077 2.476035 3.078179 5.287942 0.000000 4.364804 2.890486 4.904152 2.479573 2.476847 6.288538 1.424750 7.271647 3.854981 2.819708 6.920166 0.000000 5.350990 10.044632 3.725761 7.747044 6.174869 2.443109 7.464970 1.412982 4.977511 6.332945 2.821865 8.616603 0.000000 5.163482 9.121568 2.870098 6.989027 4.895493 2.576417 6.285123 1.520873 4.234452 4.568995 3.877416 7.141123 2.545095 0.000000 4.902209 5.325841 4.270064 4.261672 2.472788 5.661941 2.851432 6.248211 3.847131 1.405968 6.687072 2.452841 7.654180 5.696043 0.000000 5.156274 4.234554 5.101461 3.757139 2.846408 6.527682 2.456447 7.293544 4.347105 2.432981 7.386769 1.405697 8.691840 6.886718 1.415733 0.000000 4.238409 9.127499 3.773191 6.830182 5.956250 2.447916 6.977995 2.845166 4.484589 6.608952 1.410489 8.328817 2.437748 4.365945 8.013077 8.770793 0.000000 5.311085 10.174363 4.259795 7.861260 6.654002 2.834110 7.821678 2.467706 5.278144 7.063547 2.451947 9.094582 1.413460 3.856002 8.444805 9.359442 1.411744 0.000000 3.837371 1.268473 5.598104 1.396609 3.795069 6.627705 2.530757 7.926113 4.258343 4.986838 6.654415 3.041507 9.028772 8.338581 5.263331 4.445073 7.956447 9.058035 0.000000 4.121839 2.442312 6.221464 2.452196 4.868669 7.001615 3.825576 8.373314 4.918150 6.193703 6.719073 4.542540 9.308749 9.019665 6.654741 5.937708 7.881520 9.108895 1.526541 0.000000 3.213658 6.792829 1.020657 4.677981 2.529168 2.074630 3.920218 2.528811 2.048539 2.451167 3.373694 4.839764 3.935782 2.369733 3.757661 4.769867 4.522402 4.755026 6.042467 6.846697 0.000000 4.016826 6.431676 2.584388 4.635839 2.190070 3.813294 3.461742 4.233992 2.773354 1.097183 4.982316 3.915268 5.616073 3.711260 2.151497 3.416775 6.194509 6.470435 5.947710 7.053888 1.933628 0.000000 2.156416 7.023767 2.732398 4.739557 4.265556 2.170372 5.057017 3.456655 2.780009 5.230439 1.090369 6.461137 3.912106 4.744856 6.587612 7.104381 2.184388 3.445654 5.830682 5.766563 3.733655 5.131635 0.000000 5.022185 2.138282 5.857786 2.695684 3.455472 7.205089 2.164717 8.249118 4.718028 3.911052 7.724270 1.091494 9.568539 8.176498 3.449684 2.184005 9.128818 9.972596 2.712756 4.226511 5.862498 5.006560 7.167013 0.000000 6.389450 10.989655 4.598107 8.717081 7.011392 3.435007 8.343450 2.164434 5.917216 7.008149 3.918375 9.422054 1.096510 2.728614 8.262141 9.380202 3.431768 2.176325 10.013920 10.347629 4.623696 6.200003 5.008602 10.403679 0.000000 6.220436 10.204094 3.956385 8.084925 5.984376 3.482368 7.372495 2.168174 5.329678 5.578225 4.644161 8.188071 2.626049 1.102113 6.625804 7.860506 4.854379 4.038448 9.428042 10.091040 3.464066 4.669379 5.605111 9.228050 2.342651 0.000000 5.129666 8.652836 2.881629 6.655068 4.610972 2.924693 5.909358 2.197317 4.126121 4.275440 4.263610 6.678531 3.290814 1.109024 5.300178 6.414553 4.902348 4.522783 7.950419 8.701425 2.213044 3.568825 5.015422 7.681812 3.502203 1.774633 0.000000 5.180068 8.968145 2.885927 6.865645 4.589247 2.926703 6.020903 2.195999 4.138685 4.032394 4.263339 6.772030 3.284187 1.109416 5.092784 6.379768 4.897604 4.515572 8.246220 9.037860 2.241632 3.034931 5.019630 7.845145 3.493776 1.774977 1.793232 0.000000 1.732636 3.269300 3.707871 1.041563 2.521873 4.608145 2.048223 5.964728 2.366039 3.932407 4.575127 3.355598 7.010800 6.548640 4.741122 4.501015 5.897332 6.999130 2.107917 2.566950 4.344955 4.641952 3.766322 3.709618 8.025523 7.635837 6.321014 6.499027 0.000000 5.849261 6.335280 4.914617 5.355268 3.460615 6.232354 3.945552 6.613186 4.720578 2.173318 7.367705 3.445198 8.003876 5.843331 1.094527 2.186812 8.630131 8.919211 6.339965 7.744249 4.243432 2.472151 7.384022 4.358395 8.494007 6.657446 5.471706 5.131209 5.813180 0.000000 6.231682 4.645456 6.168461 4.638675 3.941875 7.593930 3.443464 8.303550 5.442410 3.428087 8.478655 2.162976 9.710002 7.796959 2.180972 1.095510 9.859216 10.421321 5.107983 6.630429 5.776859 4.320751 8.198261 2.510218 10.357204 8.724987 7.288041 7.253687 5.468263 2.521991 0.000000 4.663698 9.449324 4.660099 7.215264 6.658145 3.436395 7.547117 3.940647 5.160251 7.440876 2.166757 8.940733 3.434490 5.461442 8.839857 9.501971 1.095498 2.179371 8.227857 7.952777 5.490855 7.107364 2.508957 9.665612 4.342195 5.929573 5.977943 5.973082 6.221479 9.516525 10.596997 0.000000 6.326144 11.194680 5.354676 8.892193 7.746137 3.929170 8.900011 3.454904 6.358800 8.149751 3.445843 10.183560 2.179699 4.724365 9.527460 10.453786 2.183035 1.095073 10.056100 10.022610 5.828686 7.530696 4.355393 11.051884 2.506607 4.710111 5.414980 5.406442 8.003110 9.977966 11.514366 2.520289 0.000000 4.823741 2.755851 6.809942 3.178209 5.541951 7.549137 4.484140 8.875749 5.582310 6.850152 7.263366 5.102549 9.779826 9.508846 7.266958 6.492679 8.371033 9.571711 2.154883 1.103964 7.402723 7.725321 6.349266 4.693800 10.798245 10.555089 9.097113 9.622356 3.339836 8.350552 7.126951 8.421615 10.457621 0.000000 4.870629 2.745996 7.042762 3.188459 5.589346 7.820371 4.488533 9.218965 5.701374 6.863781 7.477201 5.056527 10.139632 9.886471 7.239765 6.441791 8.615277 9.888226 2.154900 1.103766 7.681542 7.738566 6.476092 4.616461 11.195088 10.967827 9.627252 9.833055 3.344861 8.309507 7.050659 8.618217 10.784264 1.776407 0.000000 3.431126 3.360607 5.661517 2.547657 4.706117 6.269855 3.948283 7.668732 4.427577 6.105687 5.829055 4.945810 8.503734 8.459350 6.785252 6.282150 6.922102 8.195436 2.211145 1.102729 6.404048 6.840423 4.831906 4.853952 9.565733 9.510574 8.230336 8.532769 2.198539 7.875384 7.099160 6.923939 9.071426 1.796403 1.797364 0.000000 0.6030193 0.1776304 0.1395256 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10019 LenP2D= 31998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.13D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 223 223 223 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -877.687567421792 -877.551262827106 0.136304594686 -877.973486192629 -0.422223365523 -878.048592645624 -0.075106452995 -878.125741881675 -0.077149236051 -878.132831780497 -0.007089898822 -878.134422261093 -0.001590480596 -878.134516587024 -0.000094325931 -878.134549025026 -0.000032438002 -878.134516860422 0.000032164603 -878.134517156843 -0.000000296421 -878.134517370292 -0.000000213449 -878.134517560734 -0.000000190442 -878.134517582946 -0.000000022212 -878.134517585040 -0.000000002094 -878.134517585242 -0.000000000202 -878.134517585265 -0.000000000023 -878.134517585230 0.000000000035 -878.134517585 18 8.751597743618e+02 -4.956365704600e+03 1.747867797838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777800. IVT= 183342 IEndB= 183342 NGot= 2818572288 MDV= 2453119041 LenX= 2453119041 LenY= 2453064776 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28858355e+00 -7.40661740e-02 1.14242030e+00 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 8 8 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 1 1 0.013186634 0.007129780 -0.042116786 -0.048699424 -0.010305830 0.016721074 -0.007866342 -0.001219474 0.004739189 0.004944421 0.005826098 0.000146443 -0.001629374 -0.011623276 0.015160348 -0.029223197 -0.006854312 -0.017525613 -0.015579145 0.013794636 0.003812746 0.013153886 0.001157123 0.027136890 0.014914966 0.004825800 0.020587977 -0.000269232 -0.009304359 0.000755292 0.019872056 0.007768120 -0.028290498 -0.024020211 -0.012180386 0.007560230 0.007280209 0.002152959 -0.002115829 -0.002412848 -0.001104548 0.004706437 -0.003245247 -0.016067888 0.000467603 -0.001925808 -0.003452796 0.000897224 0.005670750 0.001921587 -0.003229833 0.015701479 0.004223650 -0.002660323 0.040940646 0.010170547 -0.014069780 0.002627927 0.005126185 -0.001484078 -0.004520739 -0.002470183 0.004088622 0.005421449 -0.002059895 -0.001921896 -0.012567419 -0.003796441 0.000479709 0.002330099 0.012551274 -0.001080659 0.001053532 -0.000276053 0.006413018 0.002896705 0.000625092 0.001936609 -0.007987004 0.002753750 0.005149258 -0.005472991 -0.006973657 0.004118548 0.003814458 0.003901341 -0.003106006 -0.000816315 -0.006475018 0.000176294 -0.005633612 -0.000517892 0.001965475 0.001389723 0.000796069 -0.005887113 0.006606354 0.001693548 -0.000365465 0.007783000 0.003381308 0.002495851 -0.002540650 0.001880829 0.000872455 0.004821264 0.003002311 -0.006533415 0.048699424 0.011534080 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -878.170912016214 -878.170921603261 -0.000009587048 -878.170921573852 0.000000029409 -878.170921609479 -0.000000035626 -878.170921610855 -0.000000001377 -878.170921611164 -0.000000000309 -878.170921611165 -0.000000000001 -878.170921611186 -0.000000000021 -878.170921611 8 8.738036260905e+02 -4.893329352881e+03 1.717242447344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777800. IVT= 183342 IEndB= 183342 NGot= 2818572288 MDV= 2453119041 LenX= 2453119041 LenY= 2453064776 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= 27028 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 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 -18.758648 -18.735135 -14.057203 -14.029897 -10.027377 -10.005503 -9.969527 -9.961651 -9.938763 -9.930113 -9.928962 -9.920457 -9.917997 -9.915743 -9.912232 -9.909416 -9.908693 -9.907980 -9.904713 -9.898221 -0.969880 -0.947191 -0.880262 -0.859293 -0.789333 -0.778565 -0.715622 -0.709596 -0.699196 -0.678346 -0.658092 -0.637314 -0.605823 -0.584201 -0.571676 -0.549323 -0.531471 -0.519370 -0.499927 -0.480911 -0.467310 -0.438327 -0.431589 -0.425124 -0.413024 -0.412024 -0.403594 -0.400782 -0.394565 -0.389476 -0.383663 -0.377682 -0.370875 -0.361251 -0.357491 -0.354016 -0.341683 -0.338212 -0.326510 -0.323478 -0.319028 -0.316288 -0.309802 -0.282359 -0.271032 -0.244692 -0.229285 -0.227519 -0.209274 -0.200365 -0.199373 -0.093280 -0.057391 -0.041017 -0.037631 -0.003974 0.003630 0.034023 0.078733 0.089208 0.094473 0.097896 0.104266 0.107775 0.115124 0.123944 0.130934 0.131539 0.134310 0.137528 0.143981 0.151151 0.155929 0.160828 0.172682 0.174267 0.177040 0.184588 0.193828 0.194862 0.205109 0.208468 0.224008 0.231075 0.231553 0.244430 0.249232 0.257263 0.260230 0.262074 0.274261 0.277871 0.279710 0.284682 0.288530 0.293661 0.300481 0.302403 0.305771 0.325015 0.332524 0.337109 0.342589 0.344391 0.349952 0.355367 0.356308 0.360598 0.366743 0.370780 0.377689 0.381028 0.391189 0.392945 0.397249 0.401253 0.403525 0.407935 0.414951 0.417371 0.420223 0.434494 0.441064 0.454075 0.463034 0.485358 0.493706 0.499424 0.508022 0.517376 0.519173 0.526749 0.542774 0.570833 0.586193 0.597265 0.606163 0.609361 0.617466 0.621275 0.624525 0.635449 0.657795 0.684269 0.695242 0.702250 0.705892 0.733510 0.743414 0.769548 0.793858 0.797589 0.832411 0.850509 0.859275 0.884492 0.914601 0.916151 0.934683 0.938194 0.947023 0.965644 0.979039 0.981310 1.000716 1.015203 1.034282 1.053369 1.060137 1.061095 1.074839 1.076742 1.090488 1.112785 1.147431 1.159250 1.174558 1.183129 1.204361 1.216231 1.244522 1.250517 1.263330 1.344864 1.355923 1.377134 1.415266 1.446438 1.468251 1.485001 1.690337 1.720155 22.271116 22.320535 22.413558 22.507941 22.542537 22.566542 22.576035 22.597076 22.615511 22.619813 22.653422 22.660505 22.686191 22.689123 22.768491 22.777407 31.498234 31.515515 41.543265 41.556206 29.117289 29.117450 22.044144 22.043602 15.956982 15.958861 15.956075 15.956314 15.953458 15.954449 15.955407 15.955503 15.955480 15.955840 15.955016 15.955572 15.956012 15.953760 15.954189 15.955084 2.402623 2.468899 2.076281 2.120127 1.561327 1.572596 1.566592 1.561946 1.619055 1.695647 1.568597 1.531923 1.679484 1.502945 1.536687 1.497243 1.578720 1.492669 1.483926 1.332940 1.514704 1.292889 1.464823 1.489876 1.248480 1.351074 1.345067 1.093084 1.372140 1.198149 1.345159 1.537587 1.677027 1.185951 1.323918 1.132930 1.987499 1.516137 1.214922 1.415583 1.473361 1.270840 1.429854 1.519684 1.654793 1.351240 2.155687 1.360393 1.547601 2.172103 1.798543 1.742263 1.622599 1.407142 1.525825 2.001533 1.887019 1.352773 1.453814 1.341118 1.674792 1.279031 1.707493 1.293335 1.332099 1.228982 1.350041 1.197928 1.150439 1.452201 1.226428 1.205614 1.225201 1.866909 1.658343 1.011116 1.568805 1.336297 1.609010 1.783512 1.348420 1.589266 1.426331 1.325915 1.327186 1.272226 1.526549 1.599791 1.299563 1.474073 1.294068 1.509428 1.420218 1.486786 1.564980 1.540276 1.595371 1.370385 1.484394 1.650373 1.713020 1.706031 1.961123 2.168783 1.941205 1.893031 1.485141 1.577250 1.398590 1.617615 2.213298 1.618814 1.862748 2.444465 1.616008 1.901439 1.569498 1.904347 1.808143 2.185538 2.088797 1.755635 2.415625 1.987842 1.961921 2.586187 1.797033 2.116898 2.869247 1.900310 1.776900 2.309978 2.482240 2.013121 2.333848 2.211233 2.253635 2.715893 2.565644 2.940239 2.406526 1.858657 2.290564 2.295309 2.392504 2.871764 2.607662 2.452986 2.422780 2.595877 2.594742 2.708216 2.569682 2.745124 2.891278 2.819404 2.922421 2.894888 2.737225 2.996858 2.959675 2.902885 2.765699 2.908576 3.020404 2.857582 2.776107 2.890935 2.622869 2.711948 2.704067 2.819075 2.771651 2.687496 2.696520 2.618313 2.899374 3.027303 2.958755 2.748978 2.691479 2.800863 2.725566 2.911105 2.782763 2.995917 3.494657 3.689996 3.226013 3.279014 4.995873 5.138371 57.411395 57.410302 57.405743 57.406628 57.411017 57.403347 57.405503 57.403161 57.387195 57.396083 57.395245 57.395970 57.396279 57.396148 57.381661 57.382468 80.071530 80.073089 105.846267 105.843661 8.738036260905D+02 PT9491.300S 2017-08-31T20:07:52.000+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 O O 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 H H -0.207866 -0.218731 -0.461993 -0.443941 0.123232 0.318702 0.287208 0.302821 0.025373 -0.363913 -0.330656 -0.355321 -0.412806 -0.844445 -0.249396 -0.251890 -0.271591 -0.242033 0.203964 -0.817661 0.343271 0.254145 0.316351 0.314426 0.239865 0.249137 0.228909 0.233714 0.342788 0.236341 0.237399 0.235460 0.233266 0.235306 0.267100 0.243466 0.00000 -10.00550 -9.96953 -9.96165 -9.93876 -9.93011 -9.92896 -9.92046 -9.91800 -9.91574 -9.91223 -9.90942 -9.90869 -9.90798 -9.90471 -9.89822 -0.96988 -0.94719 -0.88026 -0.85929 -0.78933 -0.77857 -0.71562 -0.70960 -0.69920 -0.67835 -0.65809 -0.63731 -0.60582 -0.58420 -0.57168 -0.54932 -0.53147 -0.51937 -0.49993 -0.48091 -0.46731 -0.43833 -0.43159 -0.42512 -0.41302 -0.41202 -0.40359 -0.40078 -0.39457 -0.38948 -0.38366 -0.37768 -0.37087 -0.36125 -0.35749 -0.35402 -0.34168 -0.33821 -0.32651 -0.32348 -0.31903 -0.31629 -0.30980 -0.28236 -0.27103 -0.24469 -0.22928 -0.22752 -0.20927 -0.20036 -0.19937 -0.09328 -0.05739 -0.04102 -0.03763 -0.00397 0.00363 0.03402 0.07873 0.08921 0.09447 0.09790 0.10427 0.10778 0.11512 0.12394 0.13093 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6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13246 0.85926 0.96106 0.88915 1.31158 1.03139 1.04921 0.47208 0.29286 0.34625 1.13251 0.85921 0.97200 0.86190 1.04729 1.26960 1.06331 0.24185 0.43356 0.37996 1.15912 0.83111 0.82101 0.76135 0.97196 1.07671 1.07725 0.12635 0.32884 0.32003 1.15916 0.83105 0.82620 0.75270 1.03948 0.98802 1.09308 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0.249097 0.232793 0.227017 0.379602 0.232515 0.234642 0.229009 0.229308 0.252934 0.252540 0.235171 0.00000 1.44670795e+00 -1.15118696e+00 6.41496125e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6772 -2.9260 1.6305 4.9741 -125.2251 -107.4701 -115.5492 5.9224 2.6013 -11.3436 -9.1436 8.6113 0.5323 5.9224 2.6013 -11.3436 156.8702 -52.5819 -50.3303 -1.4992 -85.3721 0.5278 -0.9130 -18.1264 -15.6770 -4.1373 -7370.2547 -1872.0773 -728.0152 823.2000 -201.8719 412.9682 380.6418 -119.8163 447.7521 -1595.3276 -1311.5773 -416.8612 -1.4767 -39.9619 115.9470 0 -878.1709216 4.705E-9 5.687E-6 -6.7980398,6.4023155,0.3957243,4.4031787,1.9339695,-8.4337003 C01 [X(C16H16N2O2)] 1.4467079 -1.151187 0.6414961 @ -0.000003254 -0.000011727 0.000009022 0.000013037 0.000000519 0.000002762 0.000008143 0.000000755 0.000007123 0.000008897 -0.000014316 0.000007750 0.000001242 0.000001881 0.000004935 -0.000006411 0.000000093 -0.000005608 0.000005912 0.000010288 -0.000003345 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-0.000008881 -0.000000641 -0.000003721 -0.000002496 -0.000002338 0.000002521 -0.000006979 252.18339999999984 AuxInfo=1/0/N:14,20,18,15,17,16,13,10,11,12,8,19,5,6,7,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s5;s6;s1s3s5;s5;s6;s7;s8;s8;s10;s12s15;s11;s13s17;s2s4;s19;s3;s10;s11;s12;s13;s14;s14;s14;s4;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000155468 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:14,20,18,15,17,16,13,10,11,12,8,19,5,6,7,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s5;s6;s1s3s5;s5;s6;s7;s8;s8;s10;s12s15;s11;s13s17;s2s4;s19;s3;s10;s11;s12;s13;s14;s14;s14;s4;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27432.inp" -scrdir="/scratch/" chk=000155468-Freq.chk nprocshared=8 mem=21GB #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 000155468 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 16 16 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 (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| 0.000105 0.000030 0.084043 0.028821 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.450516e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1424.1123512042 232 544 232 71 71 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 36 36 36 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 0 252.18339999999984 AuxInfo=1/0/N:14,20,18,15,17,16,13,10,11,12,8,19,5,6,7,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s5;s6;s1s3s5;s5;s6;s7;s8;s8;s10;s12s15;s11;s13s17;s2s4;s19;s3;s10;s11;s12;s13;s14;s14;s14;s4;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.965787 0.000000 2.338040 6.494957 0.000000 2.628385 2.359237 4.234345 0.000000 2.442385 4.419575 2.452313 2.455521 0.000000 2.973532 7.637804 1.426688 5.321691 3.837580 0.000000 2.945715 2.997150 3.757322 1.411231 1.443690 5.068803 0.000000 4.381310 8.869765 2.436218 6.601308 4.849800 1.432862 6.181457 0.000000 1.286702 5.188305 1.388687 2.884206 1.501336 2.545382 2.557143 3.776620 0.000000 3.705535 5.381326 2.880237 3.743593 1.423458 4.270923 2.461561 4.937062 2.548226 0.000000 2.882193 7.795863 2.498423 5.473405 4.558838 1.420047 5.570077 2.476035 3.078179 5.287943 0.000000 4.364804 2.890486 4.904152 2.479572 2.476847 6.288537 1.424750 7.271647 3.854981 2.819708 6.920166 0.000000 5.350990 10.044631 3.725761 7.747044 6.174869 2.443110 7.464970 1.412982 4.977510 6.332946 2.821865 8.616602 0.000000 5.163483 9.121567 2.870097 6.989027 4.895492 2.576417 6.285123 1.520873 4.234452 4.568995 3.877416 7.141122 2.545095 0.000000 4.902208 5.325841 4.270064 4.261671 2.472787 5.661940 2.851432 6.248211 3.847131 1.405967 6.687073 2.452841 7.654179 5.696043 0.000000 5.156275 4.234554 5.101462 3.757139 2.846409 6.527682 2.456448 7.293545 4.347105 2.432981 7.386770 1.405697 8.691840 6.886718 1.415733 0.000000 4.238409 9.127499 3.773190 6.830182 5.956250 2.447916 6.977995 2.845165 4.484589 6.608952 1.410489 8.328817 2.437748 4.365945 8.013077 8.770793 0.000000 5.311085 10.174363 4.259795 7.861260 6.654002 2.834111 7.821678 2.467707 5.278144 7.063547 2.451947 9.094582 1.413460 3.856002 8.444804 9.359443 1.411744 0.000000 3.837370 1.268473 5.598105 1.396609 3.795070 6.627705 2.530757 7.926113 4.258344 4.986838 6.654415 3.041507 9.028771 8.338581 5.263331 4.445074 7.956447 9.058035 0.000000 4.121838 2.442312 6.221464 2.452197 4.868670 7.001614 3.825576 8.373314 4.918150 6.193703 6.719073 4.542540 9.308748 9.019664 6.654741 5.937709 7.881520 9.108894 1.526541 0.000000 3.213659 6.792829 1.020657 4.677981 2.529168 2.074630 3.920218 2.528811 2.048539 2.451168 3.373695 4.839764 3.935782 2.369733 3.757661 4.769867 4.522402 4.755026 6.042467 6.846697 0.000000 4.016827 6.431676 2.584388 4.635839 2.190070 3.813294 3.461742 4.233992 2.773354 1.097183 4.982316 3.915268 5.616073 3.711260 2.151497 3.416776 6.194509 6.470435 5.947710 7.053888 1.933628 0.000000 2.156416 7.023767 2.732399 4.739558 4.265556 2.170372 5.057017 3.456655 2.780010 5.230440 1.090369 6.461137 3.912105 4.744856 6.587612 7.104382 2.184388 3.445653 5.830682 5.766563 3.733655 5.131635 0.000000 5.022185 2.138282 5.857787 2.695685 3.455473 7.205089 2.164718 8.249118 4.718028 3.911053 7.724270 1.091495 9.568539 8.176498 3.449684 2.184005 9.128819 9.972597 2.712756 4.226511 5.862498 5.006561 7.167014 0.000000 6.389451 10.989654 4.598107 8.717082 7.011392 3.435007 8.343450 2.164434 5.917216 7.008150 3.918375 9.422054 1.096510 2.728614 8.262141 9.380203 3.431768 2.176325 10.013920 10.347628 4.623696 6.200003 5.008602 10.403680 0.000000 6.220436 10.204093 3.956384 8.084925 5.984375 3.482368 7.372494 2.168173 5.329677 5.578225 4.644162 8.188070 2.626050 1.102112 6.625803 7.860506 4.854379 4.038448 9.428042 10.091040 3.464065 4.669378 5.605111 9.228050 2.342651 0.000000 5.129666 8.652835 2.881628 6.655068 4.610972 2.924694 5.909358 2.197317 4.126120 4.275440 4.263611 6.678531 3.290815 1.109024 5.300178 6.414554 4.902348 4.522783 7.950419 8.701425 2.213044 3.568825 5.015423 7.681813 3.502204 1.774633 0.000000 5.180068 8.968144 2.885926 6.865644 4.589246 2.926703 6.020902 2.195998 4.138684 4.032394 4.263339 6.772029 3.284187 1.109417 5.092783 6.379767 4.897603 4.515572 8.246220 9.037859 2.241631 3.034930 5.019630 7.845145 3.493777 1.774977 1.793232 0.000000 1.732635 3.269300 3.707871 1.041564 2.521874 4.608145 2.048222 5.964728 2.366040 3.932407 4.575127 3.355598 7.010800 6.548640 4.741122 4.501016 5.897332 6.999130 2.107918 2.566950 4.344955 4.641952 3.766322 3.709618 8.025523 7.635837 6.321014 6.499026 0.000000 5.849261 6.335280 4.914617 5.355268 3.460615 6.232354 3.945552 6.613185 4.720578 2.173318 7.367705 3.445198 8.003876 5.843330 1.094527 2.186812 8.630131 8.919211 6.339966 7.744249 4.243431 2.472151 7.384023 4.358395 8.494007 6.657445 5.471705 5.131208 5.813180 0.000000 6.231682 4.645455 6.168461 4.638675 3.941876 7.593930 3.443465 8.303550 5.442410 3.428087 8.478656 2.162977 9.710002 7.796959 2.180973 1.095510 9.859217 10.421321 5.107984 6.630429 5.776859 4.320752 8.198262 2.510218 10.357205 8.724986 7.288041 7.253687 5.468264 2.521992 0.000000 4.663698 9.449323 4.660098 7.215263 6.658145 3.436394 7.547116 3.940647 5.160251 7.440876 2.166756 8.940732 3.434490 5.461441 8.839856 9.501971 1.095498 2.179371 8.227857 7.952776 5.490855 7.107363 2.508956 9.665612 4.342195 5.929573 5.977943 5.973081 6.221478 9.516524 10.596997 0.000000 6.326145 11.194679 5.354675 8.892193 7.746137 3.929170 8.900011 3.454904 6.358799 8.149751 3.445843 10.183560 2.179699 4.724365 9.527459 10.453786 2.183034 1.095072 10.056100 10.022610 5.828686 7.530696 4.355393 11.051885 2.506607 4.710111 5.414981 5.406442 8.003110 9.977966 11.514366 2.520289 0.000000 4.823741 2.755851 6.809942 3.178209 5.541952 7.549137 4.484139 8.875750 5.582310 6.850152 7.263366 5.102549 9.779826 9.508845 7.266958 6.492679 8.371034 9.571711 2.154882 1.103964 7.402723 7.725321 6.349267 4.693800 10.798246 10.555089 9.097113 9.622355 3.339837 8.350552 7.126951 8.421615 10.457622 0.000000 4.870629 2.745997 7.042763 3.188459 5.589347 7.820371 4.488533 9.218965 5.701375 6.863781 7.477201 5.056528 10.139632 9.886471 7.239766 6.441792 8.615277 9.888226 2.154900 1.103766 7.681542 7.738566 6.476093 4.616462 11.195088 10.967827 9.627252 9.833054 3.344861 8.309508 7.050659 8.618217 10.784264 1.776407 0.000000 3.431126 3.360608 5.661517 2.547658 4.706117 6.269854 3.948282 7.668732 4.427578 6.105688 5.829055 4.945810 8.503733 8.459350 6.785252 6.282150 6.922102 8.195436 2.211146 1.102729 6.404048 6.840423 4.831906 4.853953 9.565733 9.510574 8.230336 8.532768 2.198539 7.875384 7.099161 6.923939 9.071426 1.796403 1.797364 0.000000 C16H16N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:14,20,18,15,17,16,13,10,11,12,8,19,5,6,7,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s5;s6;s1s3s5;s5;s6;s7;s8;s8;s10;s12s15;s11;s13s17;s2s4;s19;s3;s10;s11;s12;s13;s14;s14;s14;s4;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6030193 0.1776304 0.1395256 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= 11628 NPrTT= 59808 LenC2= 10019 LenP2D= 31998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.13D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 223 223 223 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -877.757636694170 -877.323752264604 0.433884429566 -877.813686191714 -0.489933927110 -878.062165557352 -0.248479365639 -878.114964187644 -0.052798630291 -878.166444918631 -0.051480730987 -878.170161354932 -0.003716436301 -878.170813388462 -0.000652033531 -878.170873361387 -0.000059972925 -878.170878041161 -0.000004679774 -878.170926807914 -0.000048766752 -878.170926677106 0.000000130807 -878.170927094398 -0.000000417292 -878.170927155952 -0.000000061554 -878.170927183268 -0.000000027316 -878.170927186071 -0.000000002803 -878.170927186214 -0.000000000143 -878.170927186193 0.000000000020 -878.170927186169 0.000000000025 -878.170927186 19 8.738036238014e+02 -4.893329260625e+03 1.717242358433e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778184. IVT= 183726 IEndB= 183726 NGot= 2818572288 MDV= 2453118657 LenX= 2453118657 LenY= 2453064392 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605190. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 8.04D+02 1.91D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.66D+02 2.13D+00. 108 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 6.68D-01 7.33D-02. 108 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 3.14D-04 1.23D-03. 80 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 4.55D-08 2.09D-05. 14 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 6.41D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.84D-15 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 528 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.558 7.975 237.373 2.329 5.218 90.906 569.014 1.139 475.665 9.359 20.455 145.903 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2110.300S 2017-08-31T20:12:24.000+02:00 -18.75865 -18.73513 -14.05719 -14.02988 -10.02738 -10.00550 -9.96953 -9.96166 -9.93877 -9.93011 -9.92897 -9.92045 -9.91799 -9.91574 -9.91224 -9.90942 -9.90870 -9.90798 -9.90472 -9.89822 -0.96988 -0.94719 -0.88026 -0.85929 -0.78933 -0.77856 -0.71562 -0.70960 -0.69920 -0.67835 -0.65809 -0.63732 -0.60582 -0.58420 -0.57168 -0.54932 -0.53147 -0.51937 -0.49992 -0.48091 -0.46731 -0.43833 -0.43159 -0.42513 -0.41302 -0.41203 -0.40359 -0.40078 -0.39457 -0.38948 -0.38366 -0.37769 -0.37088 -0.36125 -0.35749 -0.35401 -0.34168 -0.33821 -0.32652 -0.32348 -0.31903 -0.31628 -0.30981 -0.28236 -0.27103 -0.24470 -0.22929 -0.22752 -0.20928 -0.20036 -0.19937 -0.09328 -0.05739 -0.04102 -0.03764 -0.00397 0.00363 0.03402 0.07873 0.08921 0.09447 0.09790 0.10427 0.10777 0.11513 0.12395 0.13093 0.13153 0.13431 0.13753 0.14399 0.15115 0.15592 0.16082 0.17269 0.17426 0.17704 0.18459 0.19383 0.19487 0.20513 0.20847 0.22400 0.23109 0.23155 0.24444 0.24925 0.25726 0.26023 0.26208 0.27426 0.27786 0.27972 0.28470 0.28850 0.29363 0.30048 0.30243 0.30578 0.32501 0.33252 0.33711 0.34261 0.34440 0.34997 0.35535 0.35631 0.36061 0.36673 0.37081 0.37770 0.38104 0.39119 0.39296 0.39728 0.40127 0.40354 0.40786 0.41496 0.41738 0.42021 0.43449 0.44107 0.45409 0.46306 0.48535 0.49374 0.49944 0.50802 0.51736 0.51920 0.52675 0.54276 0.57084 0.58620 0.59726 0.60618 0.60937 0.61744 0.62126 0.62453 0.63549 0.65777 0.68428 0.69525 0.70225 0.70591 0.73354 0.74342 0.76955 0.79387 0.79763 0.83237 0.85045 0.85926 0.88450 0.91459 0.91615 0.93466 0.93817 0.94701 0.96565 0.97905 0.98130 1.00073 1.01522 1.03431 1.05334 1.06013 1.06109 1.07482 1.07671 1.09048 1.11277 1.14747 1.15924 1.17467 1.18316 1.20432 1.21623 1.24452 1.25052 1.26332 1.34485 1.35591 1.37715 1.41529 1.44644 1.46827 1.48500 1.69035 1.72016 22.27111 22.32053 22.41356 22.50794 22.54253 22.56654 22.57602 22.59708 22.61551 22.61981 22.65341 22.66051 22.68619 22.68912 22.76849 22.77740 31.49824 31.51553 41.54327 41.55621 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 O O 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 H H -0.345267 -0.261189 -0.473773 -0.459416 0.076565 0.312435 0.315644 0.267683 0.197747 -0.326607 -0.335195 -0.338781 -0.382095 -0.847202 -0.278756 -0.223195 -0.231236 -0.247555 0.204802 -0.781452 0.340502 0.202720 0.311958 0.317495 0.229565 0.249098 0.232777 0.227011 0.379570 0.232492 0.234652 0.229043 0.229301 0.252941 0.252545 0.235174 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 O O N N C C C C C C C C C C C C C C C C -0.345267 -0.261189 -0.133271 -0.079846 0.076565 0.312435 0.315644 0.267683 0.197747 -0.123887 -0.023238 -0.021287 -0.152531 -0.138316 -0.046264 0.011456 -0.002193 -0.018253 0.204802 -0.040791 0.00000 -1.67815765e+00 1.00554204e+00 5.02475537e-02 3.18557510e+02 7.97512951e+00 2.37373311e+02 2.32891222e+00 5.21835840e+00 9.09064161e+01 -3.4098 -0.0009 -0.0008 -0.0006 2.0611 7.5741 20.6325 37.8057 44.7915 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4026 37.7935 44.7782 64.4741 77.3112 88.6604 108.5235 137.3217 155.3426 177.1240 186.8306 214.0855 225.7965 269.3281 303.9450 312.8348 349.7867 392.4166 421.8979 429.7996 446.7471 464.4498 519.1657 526.7295 539.7015 542.0136 588.6395 602.4489 641.7387 651.8881 676.6350 685.7194 729.2669 757.5761 761.4007 769.6326 779.6088 823.7754 842.3592 866.2055 883.1376 886.9580 931.4944 941.3965 953.7011 957.4340 979.8991 998.8363 1003.4574 1007.7238 1042.1102 1042.4939 1045.7164 1047.7452 1068.7469 1113.4381 1140.5476 1174.5303 1181.3332 1195.7634 1229.1635 1235.7013 1259.9778 1273.3234 1301.0724 1313.7875 1366.6438 1381.2315 1388.7165 1397.0276 1432.4799 1437.6708 1440.6107 1453.0450 1467.2599 1467.6792 1482.0934 1487.2112 1508.0968 1529.2159 1571.4722 1583.0922 1598.7369 1618.1685 1619.3948 1642.9926 2951.9243 2998.3700 3020.6558 3088.5888 3095.7645 3106.1097 3113.7684 3124.5521 3139.1872 3140.5153 3162.2543 3164.3355 3187.8402 3194.3268 3202.3203 3549.9299 4.2572 5.7017 1.1406 4.0628 5.2401 3.1952 4.8318 5.0678 4.2653 3.3968 1.0934 6.0780 4.7562 4.0421 4.6144 4.3417 4.4317 7.1051 4.1989 3.7622 3.0152 4.8345 4.1556 3.6032 3.0547 5.1407 6.5231 3.1893 2.5577 1.8700 6.3250 4.1565 2.7795 1.7261 5.1109 1.3570 2.6938 4.7682 4.5294 5.4331 1.2988 1.5212 2.1384 1.7101 1.3764 1.3663 1.5702 1.3090 1.6001 1.3182 3.0448 1.5341 1.6266 2.1197 2.7984 1.8813 1.7982 1.0917 1.0839 1.9703 3.2243 2.4831 1.9488 1.9775 1.7677 2.0072 6.0248 6.5471 1.2226 1.2961 3.0883 2.3648 2.1949 1.0462 1.1442 1.6717 1.0548 1.5644 2.8715 2.0269 5.1788 5.5765 4.5988 6.9105 5.5480 2.3043 1.0404 1.0356 1.0979 1.0943 1.0977 1.1017 1.0878 1.0871 1.0905 1.0891 1.0988 1.0977 1.0957 1.0828 1.0945 1.0751 0.0010 0.0048 0.0013 0.0100 0.0185 0.0148 0.0335 0.0563 0.0606 0.0628 0.0225 0.1641 0.1429 0.1728 0.2512 0.2503 0.3195 0.6446 0.4404 0.4095 0.3546 0.6144 0.6599 0.5890 0.5242 0.8898 1.3317 0.6820 0.6206 0.4682 1.7062 1.1515 0.8710 0.5837 1.7457 0.4736 0.9647 1.9064 1.8936 2.4018 0.5968 0.7051 1.0932 0.8930 0.7376 0.7379 0.8883 0.7695 0.9493 0.7887 1.9482 0.9823 1.0480 1.3710 1.8833 1.3741 1.3782 0.8873 0.8912 1.6598 2.8702 2.2339 1.8229 1.8890 1.7631 2.0412 6.6298 7.3592 1.3892 1.4904 3.7338 2.8798 2.6838 1.3015 1.4514 2.1216 1.3651 2.0387 3.8479 2.7927 7.5352 8.2343 6.9254 10.6612 8.5723 3.6649 5.3413 5.4854 5.9020 6.1507 6.1982 6.2625 6.2138 6.2532 6.3313 6.3286 6.4738 6.4758 6.5604 6.5097 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