Gaussian 09 GINC-KIMIK2030 CBGUSER 000193626 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 1 1 AuxInfo=1/0/N:16,5,6,7,15,14,13,4,8,11,12,10,9,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.4,15.1/rA:36OO1N4CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2;s9;s10;s11;s10;s12;s13s14;s12;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16086.inp" -scrdir="/scratch/" chk=000193626.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 000193626 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 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 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 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 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 8 9 9 4 5 6 7 8 17 18 19 20 21 22 23 24 25 26 27 28 29 10 11 13 12 30 14 16 15 31 15 32 33 34 35 36 1.4416 1.4015 1.2142 1.5304 1.5124 1.5163 1.5084 1.534 1.1224 1.1169 1.1054 1.1073 1.1097 1.1069 1.1076 1.106 1.1047 1.1209 1.1045 1.1125 1.1086 1.4673 1.407 1.4033 1.4005 1.093 1.4084 1.4904 1.3971 1.0916 1.3962 1.0928 1.0919 1.1023 1.0988 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 6 3 3 3 8 8 17 3 3 3 19 19 20 3 3 3 22 22 23 3 3 3 25 25 26 1 1 1 4 4 28 1 1 2 9 9 11 10 10 12 11 11 14 10 10 15 12 12 15 13 13 14 12 12 12 34 34 35 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 9 5 6 7 6 7 7 8 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 4 28 29 28 29 29 2 10 10 11 13 13 12 30 30 14 16 16 15 31 31 15 32 32 14 33 33 34 35 36 35 36 36 117.9088 110.4526 108.1708 111.0262 108.8598 109.4508 108.8288 115.5445 109.2246 108.7042 107.9769 109.3274 105.6057 111.952 111.7118 111.5621 107.3248 107.5833 106.4102 111.7123 111.6337 112.056 106.7299 107.4866 106.914 112.1132 111.8293 112.1472 106.2026 107.645 106.5312 108.2945 102.2849 110.5693 110.9811 114.5187 109.4972 118.1938 111.1609 130.6367 117.671 121.638 120.6868 119.8289 119.7075 120.4622 119.2379 120.7952 119.9661 119.2602 120.2233 120.5157 120.6501 119.5877 119.7618 120.3353 119.8348 119.8293 111.3352 113.2979 111.7858 106.574 106.728 106.7187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 17 17 17 18 18 18 1 1 2 2 9 9 13 13 9 9 11 11 10 10 30 30 11 11 16 16 11 11 11 14 14 14 10 10 31 31 12 12 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 4 28 29 2 10 8 17 18 8 17 18 8 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 28 29 1 28 29 1 28 29 11 13 11 13 12 30 12 30 15 31 15 31 14 16 14 16 15 32 15 32 34 35 36 34 35 36 14 33 14 33 13 33 13 33 -105.5811 137.1637 20.6406 8.0965 -172.8557 53.9553 175.8889 -69.3489 173.0016 -65.0648 49.6974 -67.6529 54.2807 169.0429 55.3226 175.7253 -65.307 -63.3046 57.0981 176.0658 177.8577 -61.7396 57.2281 59.3576 178.7804 -61.3263 179.4076 -61.1696 58.7237 -61.3658 58.0569 177.9502 -56.3114 62.8463 -177.5518 -178.5038 -59.3461 60.2558 62.6393 -178.203 -58.6011 112.9848 -135.4968 -10.8995 -9.6139 101.9045 -133.4982 -124.0399 -12.5215 112.0758 -178.3167 2.4256 0.5775 -178.6802 -179.5349 0.0334 -0.2698 179.2985 179.5759 -0.0854 0.3403 -179.321 0.0448 179.7112 -179.5202 0.1462 0.1065 179.8722 -179.5627 0.2031 -115.7863 4.3214 124.9463 63.8777 -176.0147 -55.3897 -0.1874 -179.9146 179.4728 -0.2543 -0.0348 179.6924 -179.8001 -0.0729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 216 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= 9316 NPrTT= 46756 LenC2= 8262 LenP2D= 26741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.18D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00234 0.00357 0.00409 0.00892 0.01004 0.01134 0.01191 0.01564 0.01780 0.02019 0.02026 0.02049 0.02063 0.02084 0.02110 0.02133 0.02562 0.03553 0.04448 0.04576 0.04986 0.05055 0.05212 0.05754 0.05791 0.05821 0.05862 0.05946 0.06018 0.06103 0.07064 0.07175 0.07305 0.09451 0.11866 0.12774 0.14070 0.14426 0.14599 0.15139 0.15834 0.15949 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16014 0.16020 0.16077 0.16177 0.16187 0.16356 0.22000 0.23337 0.23564 0.23820 0.24683 0.25002 0.25261 0.26087 0.28085 0.28725 0.29320 0.30722 0.30857 0.31476 0.31702 0.31881 0.32329 0.32505 0.32814 0.32870 0.32878 0.32936 0.33036 0.33064 0.33167 0.33223 0.33426 0.33518 0.33591 0.33825 0.33911 0.34478 0.34486 0.34595 0.34665 0.37798 0.38836 0.41171 0.41614 0.44672 0.44964 0.45962 0.46701 0.47040 0.64301 0.85128 RFO step: Lambda=-7.98826415D-08. 1 2 3 0.00187145 0.00000338 0.00000000 0.00000307 0.00000001 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.78856 2.69193 2.38610 2.93454 2.89292 2.89267 2.89379 2.89709 2.08590 2.08854 2.08110 2.08089 2.08078 2.08048 2.07940 2.08022 2.07917 2.07199 2.08075 2.08618 2.08487 2.78147 2.69139 2.68595 2.66773 2.07041 2.69017 2.86602 2.66194 2.06551 2.67100 2.07237 2.06850 2.08961 2.08352 2.08857 2.03035 1.94266 1.86820 1.94528 1.90646 1.90582 1.89422 2.06898 1.85487 1.84034 1.91948 1.88087 1.89215 1.90300 1.88981 1.89988 1.91393 1.93800 1.91845 1.90537 1.90109 1.90709 1.91553 1.91932 1.91526 1.90446 1.90282 1.89034 1.93482 1.92005 1.91070 1.98584 1.82438 1.91980 1.85269 1.97338 1.89848 2.09722 1.97149 2.21423 2.05548 2.12712 2.10056 2.10981 2.07231 2.10102 2.05934 2.11917 2.10465 2.07713 2.09508 2.11094 2.11994 2.07867 2.08457 2.09959 2.09281 2.09078 1.93757 1.95091 1.94201 1.87920 1.86694 1.88368 -1.89271 2.37716 0.34170 0.24604 -2.91793 0.84641 3.01641 -1.26031 2.92853 -1.18465 0.82182 -1.28592 0.88408 2.89055 0.91264 2.99411 -1.20398 -1.14654 0.93493 3.02003 3.06762 -1.13409 0.95101 0.99144 3.08287 -1.10821 3.09676 -1.09500 0.99711 -1.11017 0.98125 3.07336 -0.92021 1.19521 -3.01019 -3.07365 -0.95823 1.11956 1.13288 -3.03488 -0.95710 1.39169 -2.89492 -0.81488 -0.74624 1.25033 -2.95281 -2.80562 -0.80906 1.27099 -3.08777 0.06192 0.02964 -3.10385 -3.13390 -0.00225 -0.00027 3.13137 3.13572 0.00294 0.00243 -3.13035 -0.00297 3.13121 -3.13446 -0.00028 0.00417 3.14111 -3.13007 0.00687 -2.02233 0.07628 2.18368 1.11166 -3.07292 -0.96552 -0.00127 -3.13874 3.13144 -0.00604 -0.00208 3.13540 -3.13901 -0.00153 0.00003 -0.00008 -0.00010 0.00007 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00007 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00007 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00010 -0.00012 0.00005 -0.00012 -0.00004 0.00002 0.00011 0.00000 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00004 0.00002 0.00002 0.00001 -0.00007 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00007 0.00000 -0.00003 0.00007 0.00001 -0.00004 -0.00002 0.00005 0.00004 0.00004 -0.00002 -0.00005 -0.00006 0.00004 0.00004 -0.00001 0.00000 0.00004 -0.00012 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00008 -0.00001 0.00009 -0.00005 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00027 0.00026 0.00031 -0.00029 -0.00026 0.00041 0.00045 0.00042 0.00041 0.00045 0.00042 0.00041 0.00045 0.00042 0.00038 0.00044 0.00032 0.00041 0.00046 0.00034 0.00044 0.00050 0.00038 0.00079 0.00081 0.00080 0.00078 0.00080 0.00080 0.00074 0.00075 0.00075 0.00183 0.00191 0.00187 0.00181 0.00189 0.00185 0.00182 0.00190 0.00187 -0.00066 -0.00068 -0.00071 -0.00073 -0.00075 -0.00078 -0.00061 -0.00063 -0.00067 -0.00044 -0.00046 -0.00041 -0.00043 0.00000 0.00001 0.00002 0.00003 0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00003 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00005 -0.00018 -0.00008 0.00013 0.00002 -0.00005 0.00008 -0.00008 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00006 0.00000 -0.00001 0.00019 0.00001 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00009 0.00007 -0.00008 0.00004 0.00002 0.00003 -0.00009 0.00001 0.00005 -0.00001 0.00002 -0.00011 0.00004 -0.00005 -0.00002 0.00004 -0.00005 0.00004 0.00004 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00008 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0.00088 0.00082 0.00105 0.00100 0.00093 0.00153 0.00156 0.00154 0.00158 0.00160 0.00158 0.00153 0.00155 0.00153 0.00460 0.00424 0.00441 0.00444 0.00408 0.00425 0.00447 0.00411 0.00428 -0.00117 -0.00114 -0.00130 -0.00134 -0.00131 -0.00147 -0.00122 -0.00119 -0.00135 -0.00073 -0.00065 -0.00076 -0.00068 0.00014 0.00007 0.00006 0.00000 -0.00004 0.00003 0.00004 0.00011 -0.00010 -0.00017 -0.00004 -0.00010 0.00005 0.00000 0.00011 0.00006 0.00019 0.00016 0.00017 0.00012 0.00010 0.00011 -0.00010 -0.00006 -0.00017 -0.00013 0.00005 0.00001 0.00011 0.00007 2.78851 2.69164 2.38607 2.93455 2.89290 2.89264 2.89398 2.89701 2.08589 2.08857 2.08113 2.08090 2.08079 2.08048 2.07940 2.08023 2.07916 2.07199 2.08071 2.08620 2.08487 2.78159 2.69138 2.68597 2.66774 2.07041 2.69016 2.86601 2.66194 2.06550 2.67100 2.07237 2.06850 2.08961 2.08353 2.08858 2.03033 1.94274 1.86810 1.94538 1.90649 1.90582 1.89411 2.06904 1.85496 1.84037 1.91948 1.88070 1.89213 1.90300 1.88983 1.89991 1.91389 1.93808 1.91837 1.90537 1.90108 1.90712 1.91556 1.91931 1.91523 1.90457 1.90283 1.89036 1.93446 1.92015 1.91083 1.98586 1.82446 1.91987 1.85255 1.97339 1.89842 2.09713 1.97156 2.21424 2.05545 2.12719 2.10051 2.10983 2.07229 2.10102 2.05935 2.11916 2.10464 2.07716 2.09505 2.11094 2.11992 2.07866 2.08459 2.09958 2.09282 2.09077 1.93758 1.95092 1.94203 1.87918 1.86694 1.88367 -1.89348 2.37649 0.34101 0.24657 -2.91743 0.84770 3.01782 -1.25886 2.92984 -1.18322 0.82328 -1.28474 0.88538 2.89188 0.91351 2.99492 -1.20322 -1.14560 0.93581 3.02085 3.06867 -1.13310 0.95194 0.99298 3.08443 -1.10667 3.09834 -1.09340 0.99869 -1.10864 0.98281 3.07489 -0.91561 1.19945 -3.00578 -3.06920 -0.95415 1.12381 1.13735 -3.03077 -0.95282 1.39052 -2.89607 -0.81618 -0.74758 1.24902 -2.95428 -2.80684 -0.81025 1.26964 -3.08850 0.06127 0.02888 -3.10453 -3.13376 -0.00218 -0.00021 3.13137 3.13569 0.00297 0.00248 -3.13024 -0.00308 3.13104 -3.13450 -0.00038 0.00422 3.14111 -3.12996 0.00693 -2.02214 0.07644 2.18385 1.11178 -3.07282 -0.96541 -0.00137 -3.13880 3.13127 -0.00617 -0.00203 3.13541 -3.13890 -0.00146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000016 0.008581 0.001872 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.954897e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 8 9 9 4 5 6 7 8 17 18 19 20 21 22 23 24 25 26 27 28 29 10 11 13 12 30 14 16 15 31 15 32 33 34 35 36 1.4756 1.4245 1.2627 1.5529 1.5309 1.5307 1.5313 1.5331 1.1038 1.1052 1.1013 1.1012 1.1011 1.1009 1.1004 1.1008 1.1003 1.0965 1.1011 1.104 1.1033 1.4719 1.4242 1.4213 1.4117 1.0956 1.4236 1.5166 1.4086 1.093 1.4134 1.0967 1.0946 1.1058 1.1026 1.1052 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 8 4 4 4 5 5 6 3 3 3 8 8 17 3 3 3 19 19 20 3 3 3 22 22 23 3 3 3 25 25 26 1 1 1 4 4 28 1 1 2 9 9 11 10 10 12 11 11 14 10 10 15 12 12 15 13 13 14 12 12 12 34 34 35 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 9 5 6 7 6 7 7 8 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 4 28 29 28 29 29 2 10 10 11 13 13 12 30 30 14 16 16 15 31 31 15 32 32 14 33 33 34 35 36 35 36 36 116.3305 111.3064 107.0402 111.4562 109.2323 109.1955 108.5305 118.5438 106.2762 105.4435 109.9779 107.7659 108.4121 109.034 108.2782 108.8549 109.6603 111.0392 109.9188 109.1695 108.9245 109.2684 109.752 109.9692 109.7361 109.1174 109.0235 108.3086 110.857 110.0107 109.475 113.7801 104.529 109.9966 106.1514 113.0664 108.7749 120.1617 112.9582 126.8659 117.7705 121.8748 120.3531 120.8835 118.7345 120.3796 117.9914 121.4197 120.5876 119.0106 120.0393 120.9481 121.4636 119.0988 119.4371 120.2974 119.9093 119.7929 111.0148 111.779 111.2687 107.6701 106.9679 107.9271 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 17 17 17 18 18 18 1 1 2 2 9 9 13 13 9 9 11 11 10 10 30 30 11 11 16 16 11 11 11 14 14 14 10 10 31 31 12 12 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 8 8 8 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 4 28 29 2 10 8 17 18 8 17 18 8 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 28 29 1 28 29 1 28 29 11 13 11 13 12 30 12 30 15 31 15 31 14 16 14 16 15 32 15 32 34 35 36 34 35 36 14 33 14 33 13 33 13 -108.4442 136.201 19.5777 14.0969 -167.1851 48.4955 172.8273 -72.2104 167.7925 -67.8756 47.0867 -73.6776 50.6542 165.6165 52.2904 171.5497 -68.9827 -65.6917 53.5676 173.0351 175.7619 -64.9788 54.4888 56.8056 176.6352 -63.4956 177.4315 -62.7389 57.1303 -63.6081 56.2215 176.0907 -52.7243 68.4804 -172.4714 -176.107 -54.9023 64.1459 64.9095 -173.8858 -54.8377 79.7382 -165.867 -46.6893 -42.7562 71.6386 -169.1837 -160.7503 -46.3555 72.8222 -176.9161 3.5478 1.6984 -177.8377 -179.5592 -0.1291 -0.0157 179.4144 179.6638 0.1683 0.1394 -179.3561 -0.1705 179.405 -179.5912 -0.0158 0.2392 179.9726 -179.3399 0.3935 -115.8711 4.3704 125.1154 63.6934 -176.0651 -55.3201 -0.0726 -179.8367 179.4181 -0.346 -0.1194 179.6449 -179.8519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:16,5,6,7,15,14,13,4,8,11,12,10,9,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.4,15.1/rA:36OO1N4CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2;s9;s10;s11;s10;s12;s13s14;s12;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.246374 0.000000 3.501405 3.660720 0.000000 2.412394 3.485896 1.530428 0.000000 4.226458 4.087417 1.512446 2.499471 0.000000 4.709781 5.064786 1.516345 2.467571 2.463633 0.000000 3.561853 2.957690 1.508372 2.504779 2.466177 2.459848 0.000000 1.441578 2.662803 2.592314 1.534008 3.002704 3.879533 3.144192 0.000000 1.401482 1.214154 3.991335 3.357957 4.652877 5.299395 3.514629 2.435899 0.000000 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13233 0.85931 0.94534 0.89115 1.02974 1.17514 1.24068 0.22047 0.32897 0.45375 1.13239 0.85927 0.96451 0.85018 1.22959 1.14630 1.05248 0.36822 0.28926 0.36886 1.15943 0.83089 0.83336 0.75029 1.00222 1.00659 0.99769 0.17141 0.17088 0.15417 1.17439 0.81408 0.73774 0.63418 0.89685 0.77438 0.94147 0.12949 0.05915 0.16471 1.17426 0.81427 0.73348 0.70940 0.91700 0.97578 0.78651 0.17191 0.21414 0.08129 1.17428 0.81424 0.73480 0.70438 0.86181 0.97959 0.83329 0.13278 0.21887 0.11491 1.17423 0.81422 0.72927 0.73469 0.90279 0.79727 0.98747 0.15263 0.09912 0.22650 1.17433 0.81417 0.74108 0.64160 0.71707 1.00375 0.89309 0.02376 0.24831 0.09087 1.17458 0.81371 0.80969 0.22365 0.92042 0.79843 0.75599 0.05206 0.10113 0.14825 1.17427 0.81388 0.75236 0.43261 0.87278 0.94139 0.83023 -0.04880 -0.21518 0.20207 1.17436 0.81389 0.75208 0.58420 0.91900 0.93395 0.76969 0.15123 0.22760 0.21963 1.17440 0.81399 0.76279 0.35467 0.91342 0.91462 0.76273 -0.15927 -0.16707 0.15536 1.17437 0.81399 0.75398 0.56312 0.93310 0.92729 0.76123 0.07539 0.14048 0.20280 1.17440 0.81400 0.75845 0.55310 0.94221 0.91387 0.75668 0.19704 0.02099 0.20886 1.17438 0.81410 0.75705 0.51212 0.91332 0.94078 0.76908 -0.01816 0.12000 0.21970 1.17414 0.81431 0.72324 0.73231 0.92099 0.89865 0.93612 0.20536 0.17824 0.22808 0.49733 0.20641 0.50506 0.22685 0.50472 0.22277 0.50290 0.22119 0.50354 0.22008 0.50351 0.21912 0.50304 0.22281 0.50455 0.22422 0.50489 0.23006 0.48622 0.17285 0.50502 0.22721 0.50640 0.21532 0.50472 0.25488 0.51282 0.21349 0.51307 0.21440 0.51482 0.22925 0.51528 0.23675 0.50683 0.24517 0.51197 0.25455 0.50796 0.24949 13.3272 1.0330 1.6111 13.4639 2.0900 -83.4204 -89.4671 3.5539 1.2337 -1.0908 59.0225 -26.4879 -32.5346 3.5539 1.2337 -1.0908 182.2138 -12.7121 21.4741 -11.3387 -14.0506 36.0153 17.2805 -3.4565 10.0953 -9.5271 -3851.7260 -769.3750 -399.8442 -94.0707 33.4815 -119.9659 -7.3574 27.5408 -14.2089 -958.7384 -945.1118 -207.1866 20.9945 -6.7762 -31.4206 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 0 202.1445999999999 AuxInfo=1/0/N:16,5,6,7,15,14,13,4,8,11,12,10,9,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.4,15.1/rA:36OO1N4CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2;s9;s10;s11;s10;s12;s13s14;s12;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330456 0.000000 3.356422 3.537427 0.000000 2.520367 3.602891 1.552892 0.000000 3.914130 3.255991 1.530868 2.546100 0.000000 4.714241 5.060479 1.530737 2.479474 2.496100 0.000000 3.320867 3.303488 1.531325 2.548749 2.496009 2.485567 0.000000 1.475644 2.739166 2.652719 1.533072 3.062245 3.909384 3.295965 0.000000 1.424510 1.262668 3.814104 3.487227 3.991138 5.309894 3.456436 2.464039 0.000000 2.414826 2.447610 5.116564 4.767163 5.398004 6.559586 4.475005 3.757766 1.471891 0.000000 3.721799 2.903983 5.986017 5.903068 6.038492 7.444502 5.194266 4.934224 2.479582 1.424220 0.000000 4.881276 4.315061 7.295599 7.167955 7.427517 8.716440 6.396868 6.196881 3.788768 2.466846 1.411700 0.000000 2.781159 3.714099 5.824908 5.204796 6.370956 7.154595 5.199110 4.231560 2.529066 1.421345 2.468704 2.867120 0.000000 5.043193 5.116347 7.784676 7.440410 8.140188 9.149230 6.898559 6.468849 4.282127 2.811101 2.430205 1.423578 2.447638 0.000000 4.189443 4.883759 7.151868 6.591055 7.690011 8.458892 6.387811 5.638671 3.803143 2.438536 2.824194 2.474843 1.408637 1.413431 0.000000 6.252564 5.289686 8.388087 8.431521 8.356518 9.801704 7.428263 7.486257 5.032263 3.864895 2.554469 1.516630 4.383604 2.554216 3.861203 0.000000 2.668074 4.198120 2.142589 1.103811 3.464787 2.726992 2.665914 2.173713 3.804116 4.855995 6.080680 7.227931 5.036486 7.323668 6.359486 8.561806 0.000000 3.419450 4.443024 2.132371 1.105208 2.831460 2.534598 3.450031 2.146111 4.425852 5.744586 6.886620 8.169518 6.150693 8.435151 7.546972 9.429508 1.791791 0.000000 4.357337 3.916723 2.157778 2.712540 1.101273 2.768824 3.450663 3.197768 4.613004 6.074522 6.793097 8.197439 6.983378 8.870317 8.346069 9.160001 3.741874 2.565294 0.000000 4.846558 3.917892 2.147908 3.483521 1.101161 2.655898 2.751118 4.126937 4.764204 6.085251 6.558045 7.917646 7.130454 8.726180 8.388704 8.715321 4.272924 3.746191 1.800375 0.000000 3.418611 2.266238 2.155339 2.846888 1.101101 3.446902 2.672014 2.807604 3.184888 4.575124 5.104234 6.508512 5.674632 7.301693 6.954469 7.392379 3.770498 3.343593 1.815461 1.803092 0.000000 4.818808 5.568788 2.159164 2.665534 3.452120 1.100945 2.739791 4.176483 5.585569 6.703893 7.687575 8.874573 7.099061 9.152601 8.357802 10.036273 2.450550 2.781700 3.749057 3.685057 4.284924 0.000000 5.455500 5.435680 2.155584 3.444056 2.741445 1.100373 2.673623 4.768355 5.834318 7.040799 7.765139 9.023125 7.746241 9.561680 8.996510 9.988694 3.698701 3.581386 3.169353 2.436957 3.703717 1.800477 0.000000 5.171036 5.550306 2.160331 2.724930 2.700070 1.100804 3.444705 4.099944 5.855309 7.194916 8.123115 9.439551 7.788547 9.876405 9.142513 10.542754 3.153629 2.313278 2.514036 2.939436 3.736517 1.803228 1.800187 0.000000 3.414564 3.987987 2.158494 2.720237 3.450498 2.750120 1.100250 3.579333 3.805567 4.615721 5.469325 6.541749 5.054969 6.833388 6.185158 7.668512 2.369390 3.642606 4.284777 3.759959 3.671251 2.544169 3.064031 3.763368 0.000000 2.755091 2.336520 2.154468 2.846022 2.676431 3.437199 1.096450 3.048023 2.522264 3.501794 4.129122 5.368330 4.390877 5.961578 5.558452 6.382781 3.085338 3.854736 3.673913 3.054421 2.381473 3.758546 3.654996 4.278152 1.808805 0.000000 4.367503 3.947110 2.148648 3.486600 2.744427 2.653079 1.101085 4.303420 4.308739 5.258690 5.763757 6.930320 6.078949 7.549511 7.183260 7.800603 3.646197 4.244373 3.757072 2.539205 3.038912 3.024251 2.366495 3.653432 1.803346 1.794324 0.000000 2.052708 3.672035 3.529652 2.123825 3.979042 4.566473 4.283345 1.103958 3.229099 4.326471 5.593368 6.759874 4.525036 6.862556 5.891672 8.112007 2.534548 2.330809 3.885884 5.067100 3.806709 4.708773 5.533345 4.585372 4.411533 4.107118 5.312297 0.000000 2.123246 2.338562 2.884665 2.211982 2.699359 4.217254 3.625421 1.103265 2.526789 3.930760 4.888812 6.227578 4.678042 6.700045 6.050804 7.385077 3.108411 2.609374 2.724316 3.766007 2.219277 4.729942 4.949318 4.299262 4.184482 3.242286 4.483496 1.794414 0.000000 4.061327 2.567605 5.821633 5.956238 5.627379 7.287542 5.070263 5.045188 2.658783 2.174649 1.095615 2.181207 3.450844 3.433261 3.919492 2.778420 6.293261 6.901130 6.400166 6.034039 4.630656 7.672781 7.500820 7.939762 5.546947 3.976049 5.495476 5.823192 4.792445 0.000000 2.423603 4.024530 5.551865 4.698985 6.264223 6.781672 5.101309 3.785741 2.762508 2.184107 3.458007 3.960060 1.093021 3.443649 2.182325 5.476541 4.404787 5.571117 6.776700 7.108855 5.704188 6.623122 7.489696 7.351372 4.826619 4.463987 6.084340 3.885225 4.433096 4.348717 0.000000 6.111275 6.193040 8.849663 8.506224 9.222146 10.191249 7.914504 7.544978 5.378747 3.907731 3.423841 2.178913 3.436040 1.096650 2.173480 2.750674 8.343667 9.502288 9.963840 9.783798 8.381795 10.158186 10.585425 10.939797 7.802852 6.994404 8.529461 7.900217 7.787924 4.342715 4.344646 0.000000 4.836509 5.847909 7.846403 7.159385 8.508341 9.073663 7.113972 6.255126 4.696296 3.434169 3.918709 3.460578 2.172576 2.175637 1.094605 4.729157 6.802588 8.072458 9.124689 9.243745 7.838734 8.863202 9.667539 9.744603 6.778187 6.377815 7.948049 6.363752 6.780419 5.014061 2.516569 2.496277 0.000000 6.862950 5.952547 9.208882 9.145188 9.117841 10.661877 8.347061 8.075436 5.675891 4.486168 3.258792 2.173871 4.881519 2.898768 4.226463 1.105774 9.307844 10.101087 9.849628 9.532354 8.111365 10.913727 10.900146 11.347733 8.600697 7.281980 8.772039 8.606812 7.926943 3.503384 5.952385 2.855189 4.985170 0.000000 6.342984 4.993179 8.135617 8.339785 7.936394 9.544276 7.200305 7.442402 5.004325 4.090295 2.669111 2.180969 4.909900 3.475151 4.654453 1.102553 8.582588 9.314123 8.750270 8.198799 6.950179 9.884310 9.644519 10.267154 7.581806 6.144396 7.461987 8.162783 7.210113 2.433801 5.982429 3.820876 5.613477 1.782830 0.000000 6.905794 6.055850 8.914209 9.025272 8.989722 10.258178 7.815596 8.198041 5.747771 4.532113 3.313674 2.176638 4.893512 2.847120 4.197886 1.105223 9.057416 10.065551 9.859853 9.282161 8.084663 10.421842 10.388680 11.073003 7.962038 6.827381 8.116559 8.849806 8.185103 3.592111 5.968965 2.753859 4.938519 1.776956 1.785303 0.000000 1.2174397 0.2271598 0.2124759 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 193 193 193 193 MxSgAt= 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 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= 9316 NPrTT= 46756 LenC2= 8310 LenP2D= 26953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.84D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -711.105868325256 -711.128708886339 -0.022840561083 -711.323284505874 -0.194575619534 -711.324441146806 -0.001156640932 -711.397023937351 -0.072582790545 -711.405074982781 -0.008051045430 -711.405493929135 -0.000418946354 -711.405633141576 -0.000139212440 -711.405638753032 -0.000005611456 -711.405725310920 -0.000086557888 -711.405725563907 -0.000000252987 -711.405725693425 -0.000000129518 -711.405725802859 -0.000000109434 -711.405725828754 -0.000000025895 -711.405725829351 -0.000000000597 -711.405725829389 -0.000000000038 -711.405725829454 -0.000000000065 -711.405725829 17 7.083738127296e+02 -3.859888667014e+03 1.330421826326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.24332829e+00 4.06425737e-01 6.33854523e-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 8 8 7 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 1 1 1 -0.012686040 0.017005045 0.005429246 0.018156936 -0.062433725 -0.024531843 0.007471775 -0.000518783 0.005052713 -0.000919064 0.020313895 0.005687838 0.009325503 -0.006156434 -0.021310295 0.015476992 0.001999126 0.016936987 -0.020541855 -0.023759380 -0.003791674 0.002087780 0.010396366 -0.007737621 -0.023171256 0.045293672 0.018188227 0.008510264 -0.007193562 -0.004524716 -0.000224636 -0.004556588 -0.000730060 -0.001043358 -0.005964191 -0.000763694 0.004559093 0.012056996 0.001952846 -0.006609721 0.000135150 0.001853253 -0.002245376 0.012157553 0.003219484 -0.009999808 -0.012219270 -0.000878865 0.007127443 -0.005727505 -0.008379647 0.001464495 -0.010663829 -0.000156157 -0.003165947 0.001471120 0.005613733 -0.003883436 0.002250501 0.006225620 0.000961071 0.000981893 0.007905180 -0.004286092 -0.000406827 -0.005812697 -0.005326552 -0.000079076 -0.005229695 -0.004782761 -0.000614221 -0.004770955 0.004667254 0.005737589 -0.000166429 0.009138702 0.007902421 0.005642667 0.006360607 0.005713310 0.000068974 0.006670043 -0.006695107 0.001974774 -0.000633047 0.003237192 0.002230013 0.000816376 -0.001251126 -0.000427171 0.000521971 0.000174113 -0.000173548 -0.002192648 -0.000394950 0.000526082 -0.000446540 0.001832774 0.000526155 -0.002485330 0.000856435 -0.001262665 0.003182747 -0.001339051 -0.000964038 -0.001855585 0.000458475 0.002577976 0.062433725 0.010937911 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -711.423337756961 -711.423373941547 -0.000036184586 -711.423373514973 0.000000426574 -711.423374034033 -0.000000519060 -711.423374056658 -0.000000022625 -711.423374063411 -0.000000006753 -711.423374063558 -0.000000000148 -711.423374063593 -0.000000000035 -711.423374063570 0.000000000024 -711.423374064 9 7.078276951209e+02 -3.856072023424e+03 1.328839498138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.930491 -18.882722 -14.285269 -10.149366 -10.114174 -10.104496 -10.101804 -10.090775 -10.088599 -10.029123 -10.015733 -10.012321 -10.009032 -10.006924 -10.005567 -9.974458 -1.130090 -1.082640 -1.052038 -0.886991 -0.867787 -0.833066 -0.827572 -0.811235 -0.788516 -0.768397 -0.718525 -0.708989 -0.681346 -0.638456 -0.634125 -0.630215 -0.619801 -0.611817 -0.572982 -0.562645 -0.547818 -0.539758 -0.538196 -0.532616 -0.518144 -0.516428 -0.511947 -0.509139 -0.507892 -0.498123 -0.493435 -0.481645 -0.479388 -0.463223 -0.458105 -0.431464 -0.427443 -0.410551 -0.405805 -0.396555 -0.385288 -0.354788 -0.332441 -0.319044 -0.199400 -0.136161 -0.133814 -0.102461 -0.088765 -0.085533 -0.080015 -0.077698 -0.073108 -0.046384 -0.023359 -0.020263 -0.017962 -0.005707 -0.002082 0.004309 0.006423 0.012445 0.014728 0.020624 0.026549 0.033957 0.046342 0.052276 0.056918 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22.604965 22.681475 31.281365 41.408244 41.451485 29.115594 29.116594 22.050483 15.955919 15.957187 15.958031 15.955943 15.955572 15.955625 15.953421 15.956180 15.954485 15.953651 15.954882 15.955415 15.955773 2.450020 1.807528 2.791471 1.516681 1.534690 1.427113 1.424845 1.603556 1.600237 1.599146 1.534932 1.546325 1.593395 1.351448 1.444780 1.310857 1.331796 1.318418 1.315912 1.255470 1.295525 1.445066 1.332183 1.321741 1.377927 1.369486 1.223969 1.189202 1.236919 1.571404 1.508521 1.363833 1.348347 1.289748 0.985869 1.990137 1.309935 1.123799 1.443432 1.432998 2.356560 2.446670 1.285922 1.201278 1.858812 1.680827 1.431988 1.785427 1.827186 1.837477 1.756199 1.782135 1.666408 1.305731 1.341261 1.189339 1.149239 1.339755 1.260546 1.586935 1.479315 1.186408 1.424832 1.186445 1.420138 1.399213 1.164586 1.419642 1.374674 1.456265 1.473881 1.381440 1.272669 2.016092 1.534443 0.926809 1.387818 1.329462 1.544220 1.362870 1.395630 1.495855 1.310208 1.669653 1.571553 1.720042 1.629880 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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 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 H H H -0.276877 -0.261055 -0.076924 -0.326437 -0.578049 -0.568948 -0.618194 -0.348018 0.202091 0.244384 -0.545640 0.474366 -0.345754 -0.339610 -0.202363 -0.811431 0.296260 0.268085 0.272506 0.275905 0.276377 0.277368 0.274149 0.271230 0.265047 0.340929 0.267770 0.278280 0.240399 0.273691 0.272527 0.255935 0.247966 0.247998 0.233484 0.242553 1.00000 -10.10450 -10.10180 -10.09077 -10.08860 -10.02912 -10.01573 -10.01232 -10.00903 -10.00692 -10.00557 -9.97446 -1.13009 -1.08264 -1.05204 -0.88699 -0.86779 -0.83307 -0.82757 -0.81124 -0.78852 -0.76840 -0.71853 -0.70899 -0.68135 -0.63846 -0.63413 -0.63021 -0.61980 -0.61182 -0.57298 -0.56265 -0.54782 -0.53976 -0.53820 -0.53262 -0.51814 -0.51643 -0.51195 -0.50914 -0.50789 -0.49812 -0.49344 -0.48165 -0.47939 -0.46322 -0.45811 -0.43146 -0.42744 -0.41055 -0.40581 -0.39656 -0.38529 -0.35479 -0.33244 -0.31904 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.93049 -18.88272 -14.28527 -10.14937 -10.11417 -10.10450 -10.10180 -10.09077 -10.08860 -10.02912 -10.01573 -10.01232 -10.00903 -10.00692 -10.00557 -9.97446 -1.13009 -1.08264 -1.05204 -0.88699 -0.86779 -0.83307 -0.82757 -0.81124 -0.78852 -0.76840 -0.71853 -0.70899 -0.68135 -0.63846 -0.63413 -0.63021 -0.61980 -0.61182 -0.57298 -0.56265 -0.54782 -0.53976 -0.53820 -0.53262 -0.51814 -0.51643 -0.51195 -0.50914 -0.50789 -0.49812 -0.49344 -0.48165 -0.47939 -0.46322 -0.45811 -0.43146 -0.42744 -0.41055 -0.40581 -0.39656 -0.38529 -0.35479 -0.33244 -0.31904 -0.19940 -0.13616 -0.13381 -0.10246 -0.08877 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0.09210 -0.28997 0.22734 -0.03639 0.12234 -0.01760 -0.45517 -0.23959 -0.07972 0.14447 -0.29171 0.31398 0.08628 0.04326 -0.35121 0.65291 0.47269 -0.00243 -0.26445 -0.06824 -0.16910 -0.13614 0.03791 -0.18002 -0.08622 -0.16057 0.17516 0.29141 0.18524 0.02592 0.29985 0.15938 -0.04661 0.01883 -0.00988 0.51628 -0.62271 0.32525 -0.72126 0.52990 0.40076 -0.30131 0.85485 -0.21587 -0.06487 -0.14269 -0.47711 -0.28610 -0.44217 -0.47621 2.01909 -0.37808 -0.13096 -0.14108 0.22648 -0.08882 -0.25315 -0.03477 -0.04674 0.15466 0.47334 -0.12665 -0.29431 0.20455 0.42163 -0.00154 0.03264 -0.03828 -0.01907 -0.05998 -0.00012 0.00615 0.00570 -0.00346 -0.00582 0.03161 0.00452 -0.01911 -0.11724 -0.05767 -0.01498 0.01149 -0.00135 -0.00858 -0.00069 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 C 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13240 0.85927 0.94794 0.91048 1.03875 1.15938 1.21518 0.25117 0.32487 0.43807 1.13250 0.85918 0.96801 0.87516 1.22795 1.11158 1.04564 0.38758 0.32472 0.35445 1.15949 0.83085 0.83242 0.76571 0.99146 0.99102 0.99731 0.17473 0.19016 0.17455 1.17440 0.81409 0.74030 0.62262 0.93608 0.71759 0.95825 0.11359 0.03562 0.19311 1.17429 0.81420 0.73645 0.73155 1.00549 0.89063 0.77816 0.22171 0.15115 0.08046 1.17431 0.81420 0.73937 0.70468 0.75888 0.98462 0.92370 0.06294 0.20976 0.16628 1.17429 0.81418 0.73751 0.72276 0.87996 0.91658 0.87603 0.13403 0.15642 0.14028 1.17435 0.81416 0.74154 0.65304 0.71881 0.99024 0.89628 0.02439 0.19788 0.11655 1.17467 0.81371 0.80711 0.27444 0.90624 0.77304 0.75418 0.06836 0.09414 0.15244 1.17431 0.81391 0.75030 0.45847 0.86426 0.92175 0.83922 -0.06724 -0.15579 0.15805 1.17440 0.81390 0.75266 0.59409 0.91396 0.90532 0.78585 0.14064 0.21980 0.22171 1.17444 0.81402 0.76111 0.38580 0.90307 0.88816 0.77573 -0.15136 -0.11091 0.11439 1.17440 0.81400 0.75467 0.57590 0.92304 0.90855 0.77217 0.07352 0.16075 0.19053 1.17444 0.81402 0.75893 0.56871 0.93641 0.88765 0.76853 0.19426 0.03720 0.18746 1.17441 0.81412 0.75721 0.52150 0.90597 0.91304 0.78878 -0.00263 0.11201 0.21617 1.17418 0.81433 0.72291 0.73780 0.91958 0.88638 0.93271 0.20976 0.17103 0.22444 0.50792 0.21109 0.50885 0.23437 0.50833 0.23313 0.50725 0.23552 0.49828 0.17601 0.50723 0.22392 0.50681 0.22753 0.50751 0.22584 0.50777 0.23191 0.50620 0.18659 0.50746 0.23717 0.50755 0.22375 0.50587 0.23358 0.51108 0.21432 0.51215 0.21732 0.51306 0.23406 0.51338 0.23888 0.50522 0.24640 0.51011 0.25783 0.50615 0.25175 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 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 H H H -0.277520 -0.286750 -0.107698 -0.305639 -0.584099 -0.538743 -0.552035 -0.327230 0.181696 0.242753 -0.522330 0.445553 -0.347528 -0.327603 -0.200576 -0.793106 0.280993 0.256781 0.258546 0.257235 0.325714 0.268846 0.265658 0.266643 0.260316 0.307207 0.255379 0.268692 0.260547 0.274600 0.270537 0.252880 0.247739 0.248383 0.232056 0.242100 1.00000 4.90461242e+00 4.19270690e-01 7.87199699e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.4663 1.0657 2.0009 12.6707 -2.2133 -81.9089 -89.9520 5.7420 3.0242 -0.7574 55.8114 -23.8842 -31.9273 5.7420 3.0242 -0.7574 149.0879 -16.4680 24.3244 -8.3115 -15.9991 39.1440 7.8702 -2.9351 7.3242 -16.8298 -3746.6597 -814.3348 -460.0395 -123.0086 10.2297 -177.0675 -35.9685 -22.1528 -44.2479 -919.8400 -918.4774 -208.3911 9.9934 -26.3093 -59.3532 0 -711.4233741 3.248E-9 2.499E-5 41.49443,-17.7572946,-23.7371354,4.2690368,2.2484516,-0.5631169 C01 [X(C13H20N1O2)] 4.302305 0.2529418 0.929668 @ -0.000047156 -0.000072731 0.000024321 -0.000034621 0.000085074 0.000052202 0.000028382 -0.000045759 -0.000002005 -0.000018053 0.000055107 0.000019288 -0.000012289 -0.000019538 -0.000006609 -0.000026197 0.000001037 -0.000003297 0.000072353 -0.000054363 -0.000007801 0.000006306 -0.000010857 -0.000019590 0.000120242 -0.000014278 -0.000085930 -0.000037575 0.000023199 0.000029216 0.000007811 -0.000003274 -0.000004222 -0.000007832 -0.000000496 0.000001415 -0.000013272 -0.000002242 0.000006999 -0.000006297 -0.000008281 0.000001059 0.000001052 0.000004269 0.000000314 0.000000115 0.000003258 -0.000002247 -0.000000804 0.000002344 -0.000012712 -0.000001743 0.000003799 -0.000009155 0.000014301 0.000006337 -0.000000434 0.000007182 0.000009617 -0.000000928 0.000006685 -0.000000765 0.000006424 -0.000000402 -0.000002884 -0.000000248 0.000001011 0.000000571 -0.000003568 0.000001706 0.000002996 0.000002683 -0.000051063 0.000012881 -0.000007325 -0.000014768 0.000019757 0.000031973 -0.000002151 0.000020597 -0.000006435 0.000005287 0.000001371 0.000007731 0.000003809 0.000008433 0.000000721 0.000000944 -0.000000819 -0.000000751 -0.000001035 -0.000004392 -0.000002026 -0.000001267 -0.000004556 -0.000001906 -0.000001712 -0.000003304 0.000004145 0.000000205 -0.000001960 -0.000005564 0.000002655 -0.000004472 -0.000004412 -0.000001810 -0.000005675 -0.000001325 202.1445999999999 AuxInfo=1/0/N:16,5,6,7,15,14,13,4,8,11,12,10,9,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.4,15.1/rA:36OO1N4CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2;s9;s10;s11;s10;s12;s13s14;s12;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000193626 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H20NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 1 1 AuxInfo=1/0/N:16,5,6,7,15,14,13,4,8,11,12,10,9,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.4,15.1/rA:36OO1N4CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2;s9;s10;s11;s10;s12;s13s14;s12;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16922.inp" -scrdir="/scratch/" chk=000193626-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 000193626 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 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 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 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 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| 0.000326 0.000081 0.077937 0.020943 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.884578e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1107.9814552110 200 464 200 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 202.1445999999999 AuxInfo=1/0/N:16,5,6,7,15,14,13,4,8,11,12,10,9,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.4,15.1/rA:36OO1N4CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2;s9;s10;s11;s10;s12;s13s14;s12;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330456 0.000000 3.356422 3.537427 0.000000 2.520367 3.602891 1.552892 0.000000 3.914129 3.255991 1.530868 2.546101 0.000000 4.714240 5.060479 1.530737 2.479474 2.496100 0.000000 3.320867 3.303488 1.531325 2.548749 2.496009 2.485567 0.000000 1.475643 2.739166 2.652719 1.533073 3.062245 3.909383 3.295965 0.000000 1.424509 1.262669 3.814104 3.487227 3.991137 5.309894 3.456436 2.464038 0.000000 2.414827 2.447611 5.116564 4.767164 5.398005 6.559586 4.475005 3.757766 1.471892 0.000000 3.721800 2.903984 5.986017 5.903069 6.038492 7.444502 5.194267 4.934224 2.479583 1.424220 0.000000 4.881277 4.315061 7.295599 7.167955 7.427517 8.716439 6.396868 6.196881 3.788768 2.466846 1.411700 0.000000 2.781159 3.714100 5.824908 5.204796 6.370956 7.154595 5.199111 4.231560 2.529066 1.421345 2.468704 2.867120 0.000000 5.043193 5.116348 7.784676 7.440411 8.140188 9.149230 6.898560 6.468850 4.282128 2.811101 2.430206 1.423578 2.447638 0.000000 4.189443 4.883759 7.151867 6.591055 7.690010 8.458891 6.387811 5.638670 3.803143 2.438536 2.824194 2.474844 1.408636 1.413432 0.000000 6.252564 5.289686 8.388087 8.431522 8.356518 9.801704 7.428264 7.486256 5.032264 3.864894 2.554468 1.516630 4.383604 2.554215 3.861203 0.000000 2.668074 4.198120 2.142589 1.103810 3.464786 2.726991 2.665914 2.173713 3.804115 4.855995 6.080680 7.227931 5.036486 7.323669 6.359486 8.561806 0.000000 3.419450 4.443024 2.132371 1.105207 2.831460 2.534597 3.450031 2.146111 4.425852 5.744586 6.886620 8.169518 6.150694 8.435152 7.546971 9.429508 1.791791 0.000000 4.357337 3.916722 2.157777 2.712540 1.101273 2.768824 3.450663 3.197768 4.613004 6.074522 6.793097 8.197439 6.983378 8.870317 8.346069 9.160000 3.741874 2.565295 0.000000 4.846557 3.917891 2.147907 3.483521 1.101160 2.655897 2.751117 4.126936 4.764203 6.085251 6.558044 7.917645 7.130453 8.726180 8.388703 8.715320 4.272923 3.746191 1.800375 0.000000 3.418611 2.266238 2.155339 2.846889 1.101101 3.446902 2.672013 2.807604 3.184888 4.575124 5.104234 6.508512 5.674632 7.301694 6.954469 7.392379 3.770498 3.343593 1.815461 1.803092 0.000000 4.818808 5.568788 2.159165 2.665534 3.452120 1.100945 2.739792 4.176483 5.585570 6.703894 7.687575 8.874573 7.099062 9.152602 8.357802 10.036274 2.450551 2.781700 3.749057 3.685057 4.284924 0.000000 5.455499 5.435679 2.155584 3.444056 2.741444 1.100373 2.673623 4.768355 5.834318 7.040799 7.765140 9.023125 7.746242 9.561681 8.996509 9.988694 3.698700 3.581385 3.169353 2.436957 3.703718 1.800477 0.000000 5.171036 5.550306 2.160331 2.724930 2.700070 1.100804 3.444705 4.099944 5.855309 7.194916 8.123115 9.439551 7.788547 9.876405 9.142513 10.542754 3.153628 2.313278 2.514036 2.939436 3.736518 1.803228 1.800186 0.000000 3.414564 3.987988 2.158495 2.720237 3.450498 2.750120 1.100250 3.579333 3.805568 4.615721 5.469325 6.541749 5.054969 6.833388 6.185158 7.668512 2.369390 3.642607 4.284777 3.759959 3.671251 2.544169 3.064031 3.763369 0.000000 2.755091 2.336520 2.154468 2.846021 2.676430 3.437198 1.096450 3.048022 2.522264 3.501794 4.129123 5.368330 4.390878 5.961579 5.558452 6.382782 3.085337 3.854735 3.673912 3.054420 2.381473 3.758546 3.654996 4.278151 1.808805 0.000000 4.367503 3.947110 2.148648 3.486600 2.744427 2.653079 1.101085 4.303419 4.308739 5.258690 5.763756 6.930320 6.078949 7.549511 7.183259 7.800603 3.646197 4.244373 3.757072 2.539205 3.038912 3.024251 2.366496 3.653432 1.803346 1.794324 0.000000 2.052708 3.672034 3.529652 2.123825 3.979042 4.566473 4.283345 1.103959 3.229098 4.326471 5.593367 6.759874 4.525036 6.862556 5.891671 8.112006 2.534548 2.330809 3.885884 5.067099 3.806709 4.708774 5.533345 4.585373 4.411533 4.107117 5.312297 0.000000 2.123245 2.338562 2.884665 2.211982 2.699359 4.217253 3.625421 1.103265 2.526788 3.930760 4.888812 6.227578 4.678041 6.700046 6.050803 7.385077 3.108411 2.609374 2.724316 3.766007 2.219278 4.729942 4.949318 4.299262 4.184482 3.242285 4.483495 1.794413 0.000000 4.061327 2.567606 5.821633 5.956239 5.627379 7.287542 5.070263 5.045188 2.658784 2.174649 1.095615 2.181207 3.450844 3.433261 3.919492 2.778420 6.293262 6.901131 6.400166 6.034039 4.630656 7.672782 7.500820 7.939763 5.546947 3.976050 5.495476 5.823192 4.792445 0.000000 2.423603 4.024531 5.551865 4.698985 6.264223 6.781671 5.101309 3.785741 2.762508 2.184107 3.458007 3.960060 1.093022 3.443649 2.182324 5.476541 4.404787 5.571117 6.776700 7.108854 5.704188 6.623123 7.489697 7.351373 4.826619 4.463987 6.084340 3.885224 4.433096 4.348717 0.000000 6.111274 6.193041 8.849662 8.506224 9.222145 10.191248 7.914504 7.544977 5.378747 3.907730 3.423841 2.178913 3.436039 1.096649 2.173480 2.750674 8.343666 9.502288 9.963840 9.783797 8.381794 10.158186 10.585425 10.939796 7.802851 6.994404 8.529460 7.900216 7.787923 4.342714 4.344646 0.000000 4.836510 5.847910 7.846403 7.159386 8.508341 9.073663 7.113973 6.255126 4.696297 3.434169 3.918709 3.460578 2.172576 2.175637 1.094605 4.729157 6.802589 8.072458 9.124689 9.243745 7.838735 8.863203 9.667540 9.744604 6.778187 6.377816 7.948049 6.363752 6.780419 5.014062 2.516569 2.496276 0.000000 6.862950 5.952547 9.208882 9.145188 9.117840 10.661877 8.347061 8.075435 5.675891 4.486168 3.258792 2.173871 4.881519 2.898768 4.226464 1.105773 9.307844 10.101087 9.849628 9.532354 8.111364 10.913727 10.900146 11.347732 8.600697 7.281980 8.772039 8.606811 7.926943 3.503384 5.952385 2.855190 4.985170 0.000000 6.342983 4.993179 8.135616 8.339785 7.936393 9.544275 7.200304 7.442402 5.004325 4.090295 2.669111 2.180968 4.909900 3.475151 4.654453 1.102553 8.582587 9.314122 8.750269 8.198798 6.950179 9.884309 9.644519 10.267153 7.581805 6.144396 7.461986 8.162782 7.210112 2.433800 5.982428 3.820875 5.613477 1.782829 0.000000 6.905794 6.055851 8.914209 9.025273 8.989722 10.258178 7.815596 8.198040 5.747771 4.532112 3.313673 2.176637 4.893512 2.847119 4.197886 1.105223 9.057415 10.065551 9.859852 9.282161 8.084663 10.421842 10.388680 11.073003 7.962038 6.827381 8.116559 8.849805 8.185102 3.592110 5.968965 2.753859 4.938520 1.776956 1.785303 0.000000 C13H20NO2(1+) 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 0 202.1445999999999 AuxInfo=1/0/N:16,5,6,7,15,14,13,4,8,11,12,10,9,3,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.4,15.1/rA:36OO1N4CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2;s9;s10;s11;s10;s12;s13s14;s12;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2174396 0.2271598 0.2124759 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= 9316 NPrTT= 46756 LenC2= 8310 LenP2D= 26953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.84D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 193 193 193 193 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -711.122935159951 -711.104323148959 0.018612010992 -711.305887567177 -0.201564418218 -711.335902983159 -0.030015415982 -711.418918894972 -0.083015911813 -711.422521801270 -0.003602906298 -711.423056140960 -0.000534339689 -711.423218170146 -0.000162029187 -711.423225773978 -0.000007603832 -711.423350761061 -0.000124987083 -711.423350804364 -0.000000043303 -711.423351076442 -0.000000272078 -711.423351145425 -0.000000068983 -711.423351188491 -0.000000043066 -711.423351189309 -0.000000000818 -711.423351189420 -0.000000000111 -711.423351189401 0.000000000018 -711.423351189 17 7.078278785265e+02 -3.856072314856e+03 1.328839629929e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085792. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.40D-15 1.00D-09 XBig12= 3.74D+02 1.38D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 1.05D+02 2.52D+00. 108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 4.43D-01 7.83D-02. 108 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 9.69D-05 1.03D-03. 54 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 7.08D-09 6.60D-06. 5 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 4.11D-13 5.14D-08. 2 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 3.04D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 493 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.686 4.381 147.486 -17.742 8.309 103.013 346.047 -2.341 298.321 -49.395 36.785 172.078 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2124.900S 2017-10-22T08:38:21.000+02:00 -18.93048 -18.88272 -14.28528 -10.14936 -10.11417 -10.10448 -10.10181 -10.09079 -10.08860 -10.02912 -10.01573 -10.01232 -10.00903 -10.00692 -10.00556 -9.97446 -1.13008 -1.08265 -1.05203 -0.88699 -0.86778 -0.83308 -0.82758 -0.81123 -0.78851 -0.76840 -0.71853 -0.70899 -0.68134 -0.63845 -0.63412 -0.63021 -0.61980 -0.61182 -0.57298 -0.56264 -0.54782 -0.53976 -0.53819 -0.53262 -0.51814 -0.51643 -0.51195 -0.50914 -0.50790 -0.49812 -0.49343 -0.48164 -0.47939 -0.46322 -0.45810 -0.43146 -0.42744 -0.41055 -0.40580 -0.39655 -0.38528 -0.35478 -0.33244 -0.31904 -0.19940 -0.13616 -0.13381 -0.10246 -0.08877 -0.08553 -0.08002 -0.07770 -0.07311 -0.04639 -0.02336 -0.02026 -0.01796 -0.00572 -0.00208 0.00431 0.00643 0.01245 0.01473 0.02063 0.02655 0.03396 0.04635 0.05227 0.05692 0.06388 0.06777 0.07225 0.07705 0.08644 0.09203 0.09906 0.10757 0.11875 0.12304 0.12797 0.13436 0.13607 0.15096 0.15641 0.16193 0.16315 0.16739 0.17000 0.17687 0.18715 0.19811 0.19898 0.20372 0.20743 0.21141 0.22131 0.24012 0.24985 0.25587 0.26005 0.27228 0.27442 0.28398 0.29481 0.29977 0.30724 0.30982 0.31668 0.33073 0.33479 0.34296 0.36166 0.39091 0.40253 0.42195 0.44199 0.45280 0.47625 0.49573 0.52343 0.52802 0.53819 0.54779 0.56868 0.58464 0.60882 0.63056 0.65524 0.67107 0.70306 0.72929 0.74555 0.76020 0.76562 0.79315 0.79763 0.80369 0.81193 0.82310 0.84357 0.86765 0.88626 0.89920 0.90342 0.91527 0.95506 0.95930 0.96722 0.98357 0.98918 1.00086 1.01071 1.01939 1.03503 1.06850 1.07366 1.11257 1.12613 1.13444 1.16655 1.20549 1.21621 1.22276 1.25368 1.36921 1.38143 1.61659 1.65957 22.19004 22.30924 22.37733 22.38439 22.42193 22.43180 22.45368 22.46446 22.51218 22.54171 22.57692 22.60497 22.68148 31.28136 41.40826 41.45149 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 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 H H H -0.277589 -0.286836 -0.107607 -0.305965 -0.583944 -0.538796 -0.552255 -0.326758 0.181773 0.242787 -0.522321 0.445525 -0.347563 -0.327561 -0.200580 -0.793085 0.281061 0.256815 0.258513 0.257202 0.325655 0.268857 0.265657 0.266662 0.260385 0.307235 0.255421 0.268617 0.260422 0.274591 0.270558 0.252855 0.247743 0.248379 0.232048 0.242098 1.00000 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 O O N C C C C C C C C C C C C C -0.277589 -0.286836 -0.107607 0.231912 0.257426 0.262380 0.270786 0.202282 0.181773 0.242787 -0.247730 0.445525 -0.077005 -0.074707 0.047163 -0.070559 1.00000 4.32692793e+00 6.28129668e-02 8.44502873e-01 2.18686357e+02 4.38115878e+00 1.47486145e+02 -1.77416211e+01 8.30866761e+00 1.03012746e+02 -5.8820 -0.0009 -0.0006 0.0003 5.4025 11.2996 33.8734 36.3791 54.1074 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 33.8568 36.3472 54.0954 65.5616 95.3272 110.8790 137.4589 171.3349 201.3204 211.8033 228.2205 236.7376 271.9272 287.6506 329.4435 349.1533 355.9200 378.9550 408.0136 420.1894 432.1459 438.8371 472.0597 494.0689 521.0098 532.7455 651.7997 674.4418 681.1112 720.1855 738.3506 800.6572 818.9483 844.9186 874.9991 912.9714 921.9649 929.4824 957.1220 981.3297 988.7706 995.3829 1005.9239 1018.6627 1053.9802 1054.2438 1058.3571 1077.0096 1100.3607 1112.8195 1127.6436 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