Gaussian 09 GINC-KIMIK2063 CBGUSER 000266109 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 170.14579999999995 0 1 AuxInfo=1/0/N:14,6,7,4,5,13,11,10,12,2,8,3,9,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29NC3C3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s1s8;s8;s9;s10;s11s12;s12;s4;s4;s5;s5;s6;s6;s7;s7;s1;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5191.inp" -scrdir="/scratch/" chk=000266109.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266109 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 14 3 9 23 3 4 8 5 6 15 16 7 17 18 7 19 20 21 22 9 10 11 12 24 13 25 13 14 26 27 28 29 1.4111 1.4102 0.9984 1.3906 1.4853 1.4399 1.4871 1.5418 1.1102 1.1083 1.5427 1.1107 1.1075 1.5379 1.105 1.1073 1.105 1.1078 1.4385 1.4056 1.407 1.3894 1.0862 1.3834 1.0846 1.4249 1.4966 1.0883 1.0972 1.0987 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 3 3 4 1 1 2 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 7 7 19 5 5 5 6 6 21 2 2 9 1 1 8 8 8 12 9 9 13 10 10 13 11 11 12 12 12 12 27 27 28 1 1 1 2 2 2 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 9 23 23 4 8 8 2 5 5 6 15 16 15 16 16 7 17 18 17 18 18 7 19 20 19 20 20 6 21 22 21 22 22 9 10 10 8 11 11 12 24 24 13 25 25 13 14 14 12 26 26 27 28 29 28 29 29 107.8309 126.3478 125.8212 122.9362 107.731 129.3256 109.6599 124.5508 125.7824 110.6408 109.3883 110.5059 110.1742 109.9782 106.0528 109.2761 109.7083 111.5929 109.9613 109.9678 106.2955 112.1005 109.725 109.251 109.7946 109.479 106.3213 111.9931 109.608 109.2603 109.9882 109.3673 106.4666 106.8091 133.973 119.2179 107.969 130.2938 121.7372 118.9963 119.5119 121.4918 117.4746 120.9596 121.5658 120.8726 120.7063 118.4211 121.7013 119.7085 118.5901 112.6154 111.1817 111.182 107.067 107.0678 107.4555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 9 9 23 23 3 3 23 23 4 4 8 8 3 3 3 8 8 8 3 3 4 4 1 1 1 2 2 2 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 2 2 10 10 2 2 9 9 1 1 8 8 8 8 24 24 9 9 25 25 10 10 14 14 10 10 10 13 13 13 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 3 3 3 3 9 9 9 9 3 3 3 3 4 4 4 4 4 4 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 2 5 2 5 8 11 8 11 1 5 1 5 6 15 16 6 15 16 9 10 9 10 7 17 18 7 17 18 7 19 20 7 19 20 7 19 20 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 5 21 22 1 11 1 11 12 24 12 24 13 25 13 25 13 14 13 14 12 26 12 26 11 26 11 26 27 28 29 27 28 29 0.0581 179.1456 -179.8206 -0.7331 -0.006 179.9726 179.8735 -0.1479 -179.1914 1.735 -0.0865 -179.1601 -15.6969 105.8539 -137.7483 165.4053 -73.0439 43.3539 0.0808 -179.9424 179.1096 -0.9135 165.0366 -74.3368 43.2002 -16.0227 104.604 -137.859 44.5125 166.7806 -77.0237 -76.5738 45.6944 161.8901 166.8728 -70.8591 45.3366 44.4875 166.847 -76.8432 -75.9844 46.375 162.6848 167.2985 -70.3421 45.9677 -61.6686 176.1889 59.6005 176.1029 53.9603 -62.628 59.7366 -62.4059 -178.9943 -0.0456 179.9735 179.9734 -0.0074 -179.9617 0.0445 0.0129 -179.9808 -179.9757 0.0224 0.0005 179.9985 -0.0119 179.994 179.9818 -0.0123 0.0008 -179.9991 -179.9972 0.0028 0.005 -179.995 179.9992 -0.0008 -0.0059 120.1529 -120.1659 179.9999 -59.8413 59.8398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6132 LenP2D= 20996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.91D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00526 0.00554 0.00810 0.01194 0.01295 0.01490 0.01517 0.01543 0.01718 0.01754 0.01763 0.01952 0.02037 0.02128 0.02144 0.02171 0.02778 0.02933 0.04185 0.04428 0.04835 0.05273 0.05885 0.05986 0.07161 0.07187 0.07385 0.08093 0.08129 0.08928 0.09070 0.09157 0.11023 0.12164 0.13729 0.16000 0.16000 0.16000 0.16006 0.16034 0.16238 0.18415 0.19552 0.22508 0.23055 0.23763 0.24415 0.24568 0.24966 0.25412 0.27455 0.27696 0.27767 0.32436 0.32569 0.32755 0.32821 0.32868 0.32878 0.33053 0.33098 0.33127 0.33190 0.33776 0.33822 0.33885 0.34031 0.35010 0.35023 0.35378 0.35632 0.37363 0.40177 0.41729 0.42117 0.42829 0.42961 0.44777 0.46593 0.48263 0.50130 RFO step: Lambda=-4.74753606D-07. 1 2 0.00055117 0.00000037 0.00000029 0.00000019 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.65888 2.65047 1.92293 2.63763 2.85562 2.74108 2.84353 2.93568 2.09876 2.09425 2.93680 2.09910 2.09599 2.92948 2.09158 2.09515 2.09113 2.09375 2.72262 2.68508 2.66585 2.66716 2.07308 2.66281 2.07150 2.70656 2.87447 2.07358 2.08641 2.09189 2.09185 1.90500 2.18588 2.19230 2.13869 1.87152 2.27296 1.90623 2.17661 2.20033 1.92651 1.92540 1.93235 1.91112 1.91547 1.85157 1.90334 1.92907 1.94269 1.91132 1.91877 1.85826 1.95171 1.91671 1.90704 1.91712 1.90053 1.86875 1.94822 1.91107 1.90523 1.92281 1.90325 1.87157 1.87028 2.33799 2.07491 1.87174 2.28316 2.12828 2.09524 2.09760 2.09034 2.05324 2.12326 2.10669 2.08455 2.11298 2.08566 2.13015 2.08115 2.07189 1.94461 1.94529 1.94533 1.87826 1.87828 1.86835 0.00136 3.13694 3.13824 -0.00936 0.00184 3.14069 -3.13501 0.00384 -3.14089 0.00682 -0.00398 -3.13945 -0.26490 1.84954 -2.38943 2.88255 -1.28619 0.75802 0.00504 -3.14111 3.14146 -0.00468 2.88040 -1.30074 0.76049 -0.26821 1.83383 -2.38813 0.79089 2.92384 -1.31446 -1.33203 0.80092 2.84581 2.92537 -1.22487 0.82002 0.78752 2.92141 -1.31778 -1.32540 0.80849 2.85248 2.92191 -1.22739 0.81661 -1.10263 3.05343 1.00384 3.04785 0.92072 -1.12887 1.00651 -1.12062 3.11297 -0.00421 3.13982 3.14112 0.00197 -3.13761 0.00514 -0.00099 -3.14142 -3.14015 0.00194 -0.00164 3.14045 -0.00023 3.14157 3.14021 -0.00117 0.00037 -3.14100 3.14146 0.00009 0.00056 -3.14126 -3.14124 0.00013 -0.00042 2.09800 -2.09888 3.14138 -1.04339 1.04292 0.00012 0.00004 -0.00005 -0.00007 0.00003 -0.00003 -0.00004 -0.00002 0.00003 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00017 -0.00003 -0.00005 0.00017 -0.00004 0.00019 -0.00002 -0.00013 0.00011 -0.00003 -0.00004 -0.00002 -0.00002 -0.00007 0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00006 -0.00007 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00007 -0.00006 0.00004 0.00000 -0.00003 0.00005 0.00001 -0.00005 -0.00004 -0.00006 0.00009 0.00001 -0.00005 0.00003 0.00004 0.00003 0.00002 -0.00003 -0.00003 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 -0.00007 -0.00005 -0.00003 0.00004 0.00001 -0.00001 0.00002 0.00003 -0.00004 -0.00002 0.00003 -0.00004 -0.00001 0.00006 -0.00001 -0.00003 -0.00002 -0.00003 0.00006 -0.00012 -0.00008 0.00005 -0.00001 0.00002 -0.00003 -0.00013 0.00001 0.00000 -0.00003 -0.00003 -0.00003 0.00006 -0.00011 0.00005 -0.00006 0.00000 0.00006 -0.00002 -0.00005 0.00007 -0.00005 0.00001 -0.00007 -0.00004 0.00003 0.00013 -0.00005 0.00003 -0.00008 -0.00004 0.00003 0.00011 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1.92282 2.63751 2.85571 2.74097 2.84344 2.93566 2.09879 2.09421 2.93697 2.09908 2.09592 2.92965 2.09147 2.09518 2.09099 2.09378 2.72317 2.68485 2.66561 2.66759 2.07296 2.66326 2.07140 2.70606 2.87481 2.07351 2.08625 2.09180 2.09175 1.90482 2.18582 2.19252 2.13859 1.87151 2.27308 1.90646 2.17625 2.20046 1.92655 1.92574 1.93239 1.91086 1.91531 1.85156 1.90343 1.92921 1.94238 1.91135 1.91871 1.85837 1.95156 1.91666 1.90710 1.91718 1.90063 1.86874 1.94815 1.91108 1.90539 1.92273 1.90325 1.87154 1.87025 2.33798 2.07495 1.87173 2.28348 2.12797 2.09540 2.09779 2.08999 2.05345 2.12358 2.10615 2.08437 2.11256 2.08625 2.13021 2.08068 2.07229 1.94465 1.94540 1.94538 1.87820 1.87823 1.86825 0.00227 3.13825 3.13738 -0.00982 -0.00003 3.14015 -3.13511 0.00507 3.14152 0.00564 -0.00354 -3.13943 -0.26457 1.84980 -2.38896 2.88137 -1.28745 0.75698 0.00347 -3.14156 3.14123 -0.00380 2.88108 -1.29988 0.76138 -0.26707 1.83516 -2.38677 0.79117 2.92405 -1.31425 -1.33203 0.80085 2.84574 2.92563 -1.22468 0.82021 0.78706 2.92081 -1.31832 -1.32611 0.80765 2.85170 2.92108 -1.22834 0.81571 -1.10276 3.05338 1.00386 3.04784 0.92079 -1.12873 1.00643 -1.12062 3.11305 -0.00211 3.14074 -3.14088 0.00198 -3.13889 0.00429 -0.00105 -3.14105 3.14156 0.00097 -0.00162 3.14097 -0.00013 -3.14137 3.13988 -0.00136 0.00038 -3.14081 3.14098 -0.00021 0.00048 -3.14151 -3.14145 -0.00026 -0.00060 2.09784 -2.09906 3.14134 -1.04340 1.04288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000037 0.002572 0.000551 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.864486e-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 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 14 3 9 23 3 4 8 5 6 15 16 7 17 18 7 19 20 21 22 9 10 11 12 24 13 25 13 14 26 27 28 29 1.407 1.4026 1.0176 1.3958 1.5111 1.4505 1.5047 1.5535 1.1106 1.1082 1.5541 1.1108 1.1091 1.5502 1.1068 1.1087 1.1066 1.108 1.4407 1.4209 1.4107 1.4114 1.097 1.4091 1.0962 1.4322 1.5211 1.0973 1.1041 1.107 1.107 -DE/DX = 0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 9 3 3 4 1 1 2 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 7 7 19 5 5 5 6 6 21 2 2 9 1 1 8 8 8 12 9 9 13 10 10 13 11 11 12 12 12 12 27 27 28 1 1 1 2 2 2 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 9 23 23 4 8 8 2 5 5 6 15 16 15 16 16 7 17 18 17 18 18 7 19 20 19 20 20 6 21 22 21 22 22 9 10 10 8 11 11 12 24 24 13 25 25 13 14 14 12 26 26 27 28 29 28 29 29 109.1483 125.2415 125.6096 122.538 107.2302 130.2312 109.2191 124.7104 126.0696 110.3807 110.3172 110.7155 109.4992 109.7483 106.0871 109.0534 110.5277 111.3077 109.5105 109.9373 106.4705 111.8249 109.8192 109.2655 109.843 108.8924 107.0717 111.6247 109.496 109.1618 110.1688 109.0481 107.2331 107.159 133.9567 118.8839 107.2427 130.8156 121.9415 120.0482 120.1838 119.7679 117.6421 121.6537 120.7042 119.4358 121.0649 119.4993 122.0485 119.2412 118.7103 111.4181 111.4572 111.459 107.6162 107.6174 107.0487 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 23 23 3 3 23 23 4 4 8 8 3 3 3 8 8 8 3 3 4 4 1 1 1 2 2 2 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 2 2 10 10 2 2 9 9 1 1 8 8 8 8 24 24 9 9 25 25 10 10 14 14 10 10 10 13 13 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 3 3 3 3 9 9 9 9 3 3 3 3 4 4 4 4 4 4 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 2 5 2 5 8 11 8 11 1 5 1 5 6 15 16 6 15 16 9 10 9 10 7 17 18 7 17 18 7 19 20 7 19 20 7 19 20 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 5 21 22 1 11 1 11 12 24 12 24 13 25 13 25 13 14 13 14 12 26 12 26 11 26 11 26 27 28 29 27 28 0.0782 179.7337 179.8079 -0.5366 0.1055 179.9485 -179.623 0.22 180.0404 0.3907 -0.2278 -179.8774 -15.1778 105.971 -136.9043 165.1577 -73.6935 43.4311 0.2886 -179.9722 179.9925 -0.2683 165.0348 -74.5266 43.5728 -15.3676 105.071 -136.8296 45.3148 167.5236 -75.3129 -76.3196 45.8893 163.0528 167.6115 -70.1796 46.9839 45.1217 167.3843 -75.5033 -75.9398 46.3228 163.4352 167.4131 -70.3243 46.7881 -63.1759 174.9488 57.5155 174.6288 52.7535 -64.6797 57.6687 -64.2066 178.3602 -0.2414 179.8985 -180.027 0.113 -179.7719 0.2943 -0.0565 -179.9903 180.0826 0.1113 -0.094 179.9347 -0.0131 -180.0013 179.921 -0.0672 0.0211 -179.9661 179.9926 0.0054 0.032 -179.9807 -179.9796 0.0077 -0.0239 120.2063 -120.2569 179.9879 -59.7819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.14579999999995 AuxInfo=1/0/N:14,6,7,4,5,13,11,10,12,2,8,3,9,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29NC3C3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s1s8;s8;s9;s10;s11s12;s12;s4;s4;s5;s5;s6;s6;s7;s7;s1;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290255 0.000000 1.411060 1.390623 0.000000 3.711746 1.485342 2.527088 0.000000 2.565708 2.561993 1.487134 3.068238 0.000000 4.213759 2.489586 2.820903 1.541823 2.553791 0.000000 3.816060 2.851064 2.471040 2.554714 1.542656 1.537897 0.000000 2.304272 1.439904 2.286218 2.643923 3.732060 3.883883 4.260537 0.000000 1.410220 2.310971 2.280014 3.768924 3.715765 4.713897 4.694215 1.438502 0.000000 3.625920 2.619032 3.676832 3.359966 5.090427 4.805390 5.437040 1.405557 2.453321 0.000000 2.556332 3.655795 3.662523 5.061753 5.052985 6.097365 6.092985 2.485627 1.407020 2.864884 0.000000 4.170997 3.814234 4.625347 4.725494 6.103397 6.134072 6.650080 2.408184 2.781543 1.389400 2.452739 0.000000 3.748206 4.209967 4.611870 5.421198 6.080073 6.673869 6.919631 2.801939 2.385255 2.448001 1.383377 1.424944 0.000000 5.667244 5.118694 6.059984 5.796241 7.521480 7.273423 7.941360 3.790548 4.277220 2.508785 3.797355 1.496633 2.510061 0.000000 4.256608 2.129245 3.152578 1.110214 3.665443 2.188717 2.948449 3.051230 4.218701 3.559195 5.435387 4.902592 5.688722 5.859066 0.000000 4.374224 2.141919 3.338916 1.108272 3.979392 2.184748 3.500197 2.898100 4.184145 3.231187 5.345712 4.597901 5.486380 5.480073 1.772377 0.000000 2.978911 3.180491 2.135253 3.656269 1.110711 2.939575 2.187089 4.269611 4.159130 5.610253 5.427759 6.575993 6.491622 7.993779 4.447628 4.374304 0.000000 2.815853 3.374611 2.156435 3.982481 1.107460 3.499528 2.184740 4.383471 4.109872 5.764449 5.332846 6.662634 6.473567 8.113586 4.389517 4.970055 1.774947 0.000000 5.274837 3.431461 3.877346 2.179086 3.506283 1.105044 2.176529 4.769404 5.716962 5.527570 7.084403 6.899760 7.567879 7.922457 2.435768 2.591574 3.889320 4.335952 0.000000 4.389411 2.877462 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1S 2S 28 H 1S 2S 29 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|16 H 1S|2S|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 1.15910 0.83114 0.82113 0.74660 0.96993 0.99278 1.16534 0.15367 0.16105 0.47814 1.17422 0.81386 0.73962 0.40486 0.90100 0.90258 0.83966 -0.12422 -0.03149 0.24090 1.17434 0.81398 0.75178 0.35259 0.87915 0.86422 0.83335 -0.08530 -0.00379 0.22476 1.17422 0.81420 0.72103 0.63760 0.87268 0.90010 0.91985 0.09409 0.17804 0.20216 1.17422 0.81422 0.72115 0.63412 0.87317 0.90054 0.92069 0.10138 0.16087 0.20765 1.17428 0.81426 0.72278 0.62631 0.86829 0.88675 0.90522 0.10442 0.12665 0.18783 1.17429 0.81427 0.72375 0.62297 0.90145 0.85024 0.90721 0.18049 0.04158 0.18709 1.17427 0.81377 0.74890 0.44591 0.92919 0.90400 0.80831 -0.04936 -0.15002 0.22308 1.17431 0.81394 0.75698 0.31434 0.86323 0.89864 0.83461 -0.05166 -0.00896 0.20776 1.17430 0.81393 0.74618 0.55661 0.92273 0.93769 0.78754 0.19899 0.24933 0.26114 1.17430 0.81411 0.74595 0.51404 0.91512 0.94169 0.79474 0.02844 0.17904 0.26254 1.17435 0.81402 0.75529 0.36033 0.91530 0.90698 0.77847 -0.16942 -0.23564 0.21203 1.17434 0.81407 0.74896 0.54029 0.93251 0.91259 0.78822 0.16794 0.02130 0.25930 1.17416 0.81428 0.72411 0.72646 0.90792 0.91511 0.92496 0.19828 0.22976 0.22942 0.51249 0.27278 0.51326 0.27032 0.51106 0.26546 0.51271 0.27029 0.51584 0.27896 0.51388 0.27788 0.51595 0.27753 0.51342 0.27408 0.50329 0.20842 0.52151 0.23308 0.52122 0.24711 0.52029 0.25033 0.51504 0.26139 0.51238 0.26262 0.51238 0.26261 1.6932 1.3678 -0.0471 2.1772 -76.1392 -72.1745 -87.3492 1.7597 -0.0426 -0.6304 2.4151 6.3798 -8.7949 1.7597 -0.0426 -0.6304 -11.5579 34.6142 0.9906 -0.9225 7.2240 -0.2867 4.3437 0.9997 -0.5486 -0.2897 -3194.3199 -802.3268 -137.5002 -21.0871 -7.8120 -6.1464 3.4169 -6.3125 6.6048 -683.9056 -585.1148 -182.7098 -0.9986 1.2947 -0.6136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:14,6,7,4,5,13,11,10,12,2,8,3,9,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29NC3C3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s1s8;s8;s9;s10;s11s12;s12;s4;s4;s5;s5;s6;s6;s7;s7;s1;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284913 0.000000 1.407020 1.395772 0.000000 3.729775 1.511128 2.549623 0.000000 2.579746 2.585637 1.504730 3.095028 0.000000 4.225841 2.516334 2.837917 1.553494 2.567885 0.000000 3.833120 2.874941 2.491223 2.570435 1.554088 1.550214 0.000000 2.289308 1.450519 2.291637 2.686804 3.757705 3.924117 4.292115 0.000000 1.402569 2.326554 2.289441 3.812319 3.739401 4.749564 4.725303 1.440747 0.000000 3.625094 2.642741 3.697887 3.415281 5.132856 4.864598 5.485516 1.420883 2.464211 0.000000 2.558094 3.675674 3.675253 5.111218 5.077823 6.138028 6.126968 2.493275 1.410708 2.873809 0.000000 4.204302 3.867678 4.677342 4.805837 6.174283 6.217651 6.726065 2.453428 2.823823 1.411399 2.485707 0.000000 3.771287 4.247671 4.647471 5.487467 6.131407 6.737914 6.977413 2.826804 2.412500 2.455663 1.409101 1.432248 0.000000 5.724504 5.189325 6.132355 5.889137 7.613004 7.373668 8.034941 3.856244 4.344424 2.553707 3.862713 1.521102 2.551591 0.000000 4.293237 2.163892 3.186364 1.110615 3.691594 2.190575 2.950774 3.113312 4.284826 3.634529 5.511167 5.004689 5.780406 5.971478 0.000000 4.390689 2.167125 3.359078 1.108227 4.005116 2.192019 3.516044 2.949430 4.231255 3.300994 5.401825 4.687842 5.560218 5.583245 1.773062 0.000000 3.007212 3.215916 2.161087 3.685786 1.110795 2.944781 2.191378 4.311271 4.197670 5.669834 5.468109 6.664695 6.560381 8.104223 4.472001 4.405218 0.000000 2.830591 3.389923 2.169643 4.006171 1.109148 3.516377 2.195665 4.396726 4.123296 5.792755 5.346227 6.719305 6.512252 8.191384 4.413558 4.993349 1.778396 0.000000 5.293547 3.463839 3.900481 2.191880 3.522671 1.106814 2.189301 4.818529 5.760916 5.597388 7.134480 6.992706 7.641418 8.031463 2.439328 2.596241 3.888865 4.357908 0.000000 4.368054 2.886343 3.083126 2.186124 2.779658 1.108704 2.178396 4.186640 4.917721 5.125868 6.267151 6.422743 6.891069 7.581059 3.087380 2.440332 2.727639 3.834804 1.781784 0.000000 4.715108 3.937384 3.440503 3.526987 2.188057 2.193309 1.106580 5.357536 5.721422 6.558091 7.113811 7.800102 8.020139 9.111228 3.896914 4.358839 2.437223 2.596207 2.485583 2.545301 0.000000 4.100040 3.113733 2.859405 2.784093 2.184754 2.179876 1.107966 4.431821 4.898560 5.549492 6.256723 6.773438 7.055219 8.040840 2.737984 3.836877 3.087158 2.441240 2.545744 3.090309 1.782854 0.000000 1.017570 3.261718 2.160429 4.651306 2.879780 4.951345 4.322509 3.274309 2.159783 4.554659 2.927023 4.964700 4.289914 6.479014 5.208037 5.350082 3.145579 2.815456 6.021247 5.034926 5.061126 4.600781 0.000000 4.477839 2.980814 4.259254 3.247352 5.566395 4.768508 5.628382 2.188555 3.464600 1.097025 3.970817 2.175540 3.451605 2.763304 3.325003 2.883160 6.118500 6.315248 5.318787 5.073208 6.674955 5.660109 5.457920 0.000000 2.905564 4.518497 4.228459 6.006013 5.481182 6.891238 6.698386 3.492810 2.194261 3.969947 1.096189 3.478066 2.182797 4.734166 6.430282 6.369650 5.790182 5.582780 7.927612 6.979183 7.617004 6.842190 2.888804 5.066933 0.000000 4.701924 5.343098 5.685171 6.578842 7.149552 7.833343 8.050032 3.923956 3.410206 3.441139 2.167996 2.182959 1.097292 2.732397 6.847154 6.617238 7.547099 7.470787 8.737060 7.964988 9.085289 8.114003 5.081878 4.346663 2.504880 0.000000 6.185155 5.233668 6.356078 5.652147 7.776603 7.167946 7.991473 4.076217 4.876496 2.658752 4.664899 2.181581 3.476693 1.104082 5.650218 5.208732 8.290428 8.437588 7.697750 7.405217 9.052793 7.978086 7.035856 2.404809 5.626447 3.807088 0.000000 6.229374 5.852820 6.727075 6.593035 8.209547 8.099964 8.645063 4.505058 4.850386 3.289662 4.210953 2.184276 2.871646 1.106979 6.540451 6.397396 8.786640 8.678978 8.743688 8.406930 9.741993 8.533960 6.918782 3.534739 4.963942 2.786774 1.784424 0.000000 6.229295 5.851850 6.726985 6.592198 8.208428 8.015815 8.722069 4.505264 4.849911 3.289955 4.210663 2.184282 2.871482 1.106958 6.806555 6.195766 8.579657 8.822237 8.710441 8.089308 9.770557 8.834506 6.919893 3.535778 4.963580 2.786547 1.784421 1.780247 0.000000 1.6413921 0.4258653 0.3437978 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= 167 167 167 167 167 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6117 LenP2D= 20906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.38D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -558.104786456679 -558.177410998513 -0.072624541834 -558.339902336082 -0.162491337569 -557.988024535540 0.351877800542 -558.350577284728 -0.362552749188 -558.390221770141 -0.039644485413 -558.390409925686 -0.000188155545 -558.390417943248 -0.000008017562 -558.390423562069 -0.000005618821 -558.390510464017 -0.000086901948 -558.390510715220 -0.000000251202 -558.390510660766 0.000000054454 -558.390510823617 -0.000000162852 -558.390510830084 -0.000000006467 -558.390510830306 -0.000000000222 -558.390510830337 -0.000000000031 -558.390510830340 -0.000000000003 -558.390510830 17 5.558923165465e+02 -2.993329615742e+03 1.030841729361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.66174860e-01 5.38152983e-01 -1.85163317e-02 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 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 -0.007095136 -0.027923445 0.000888857 -0.003776576 0.007924403 -0.000695179 -0.006870891 0.005011609 0.000418138 0.001555477 -0.011060472 0.001637556 0.005778473 0.005888134 -0.002573724 0.002926685 -0.005674768 -0.002564778 0.005726985 0.000509189 0.003461749 0.008391417 0.012018264 0.000043768 0.004131952 0.004842097 -0.000525956 0.008227860 -0.001575148 -0.000000217 0.015642636 0.008777755 -0.000266637 -0.010326345 0.001140531 -0.000094026 -0.009625562 -0.008910658 0.000364169 -0.007827294 -0.006320500 0.000208370 0.001473269 -0.001790265 0.000179509 0.000660715 -0.000924576 0.000229688 0.001743954 0.000063820 -0.000118707 0.000380084 0.000884744 0.000568699 0.000948970 -0.000930009 0.000566867 -0.000147925 0.001321731 -0.000918504 0.001101026 0.000319877 -0.000544526 -0.000989095 -0.000315945 0.000266554 0.003214004 0.016991569 -0.000582312 -0.001333367 -0.007108361 0.000332675 -0.002098825 0.007742305 -0.000305204 -0.005609592 0.001707379 -0.000080018 0.002353535 -0.004078126 0.000156251 -0.004284910 0.000873350 0.003582761 -0.004271523 0.000595515 -0.003635823 0.027923445 0.005733100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -558.394310600609 -558.394331737772 -0.000021137164 -558.394331146499 0.000000591274 -558.394331996191 -0.000000849692 -558.394332047948 -0.000000051757 -558.394332049675 -0.000000001727 -558.394332050181 -0.000000000506 -558.394332050198 -0.000000000016 -558.394332050204 -0.000000000006 -558.394332050 9 5.554239275349e+02 -2.979643271403e+03 1.024272983043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 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 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 -14.028424 -9.923325 -9.922361 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57.417086 57.414738 57.411099 57.413768 57.402996 57.398983 57.383289 57.387030 57.382415 57.399160 57.390673 57.386735 80.071985 5.554239275349D+02 PT707.600S Sun Mar 4 10:19:34 2018 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 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 -0.478882 0.139012 0.194923 -0.513968 -0.508020 -0.416786 -0.403335 0.151958 0.196808 -0.648445 -0.369967 0.488292 -0.359531 -0.844464 0.214737 0.216419 0.223476 0.217003 0.205204 0.208237 0.206515 0.212495 0.288289 0.245409 0.231676 0.229375 0.223562 0.224998 0.225007 0.00000 -9.89376 -9.89367 -9.89018 -9.89008 -9.88776 -9.88506 -9.88383 -9.88183 -9.87772 -0.88336 -0.75339 -0.74463 -0.69601 -0.67812 -0.66001 -0.63624 -0.60633 -0.57548 -0.53466 -0.52302 -0.50964 -0.47720 -0.46786 -0.42950 -0.41110 -0.39599 -0.38060 -0.37772 -0.37073 -0.36381 -0.35616 -0.35199 -0.34611 -0.34153 -0.32014 -0.31908 -0.30059 -0.29039 -0.28430 -0.27446 -0.26949 -0.26695 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31.53446 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 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 -14.02842 -9.92333 -9.92236 -9.90500 -9.89492 -9.89376 -9.89367 -9.89018 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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 H 1S 2S 16 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|16 H 1S|2S|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 1.15911 0.83113 0.82099 0.75068 0.97106 0.98809 1.16438 0.14317 0.17505 0.47468 1.17426 0.81389 0.73750 0.43468 0.89242 0.89519 0.83785 -0.12473 -0.03283 0.24189 1.17435 0.81400 0.75140 0.36732 0.87417 0.86376 0.83087 -0.08594 -0.00851 0.22725 1.17425 0.81421 0.72073 0.64752 0.86469 0.89244 0.91919 0.09596 0.18183 0.19710 1.17424 0.81423 0.72083 0.64226 0.86420 0.89718 0.91984 0.10405 0.16182 0.20444 1.17431 0.81426 0.72273 0.63192 0.86397 0.88326 0.90231 0.10673 0.12642 0.18606 1.17431 0.81427 0.72363 0.62849 0.89887 0.84495 0.90513 0.17923 0.04432 0.18585 1.17429 0.81380 0.74742 0.46574 0.92173 0.89953 0.80740 -0.05925 -0.14231 0.22565 1.17431 0.81395 0.75744 0.31369 0.86341 0.90013 0.83421 -0.05572 -0.01542 0.20752 1.17435 0.81395 0.74545 0.57502 0.91169 0.92979 0.78100 0.18097 0.24373 0.26667 1.17433 0.81414 0.74433 0.52940 0.90610 0.93230 0.79417 0.02855 0.17600 0.26726 1.17440 0.81405 0.75386 0.38833 0.90307 0.89905 0.77444 -0.15992 -0.22570 0.21578 1.17438 0.81410 0.74842 0.55682 0.92341 0.90592 0.78203 0.16413 0.02223 0.26388 1.17420 0.81431 0.72274 0.73511 0.89909 0.90739 0.92063 0.19796 0.22828 0.23066 0.51230 0.27473 0.51299 0.27051 0.51093 0.26642 0.51193 0.27168 0.51493 0.28160 0.51324 0.28065 0.51517 0.28018 0.51321 0.27525 0.49477 0.21188 0.51693 0.24817 0.51592 0.25919 0.51644 0.26107 0.51204 0.26660 0.50897 0.26717 0.50899 0.26715 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 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 -0.478353 0.129891 0.191325 -0.507915 -0.503079 -0.411971 -0.399051 0.145998 0.206473 -0.622625 -0.366585 0.462626 -0.355326 -0.830376 0.212970 0.216495 0.222645 0.216391 0.203466 0.206114 0.204648 0.211541 0.293344 0.234896 0.224895 0.222490 0.221352 0.223853 0.223866 0.00000 6.96597663e-01 5.45508132e-01 -1.95626120e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7706 1.3865 -0.0497 2.2494 -75.7750 -72.0709 -87.7149 1.9482 -0.0591 -0.7303 2.7453 6.4493 -9.1947 1.9482 -0.0591 -0.7303 -11.6451 34.3837 1.2608 -0.4311 6.6311 -0.3274 4.9730 1.0150 -0.5011 -0.3140 -3250.1138 -810.7869 -139.5446 -18.7680 -7.9915 -7.5086 3.7727 -5.8151 8.0368 -695.4357 -599.3351 -185.0734 -1.4686 1.7986 -0.5867 0 -558.3943321 7.747E-9 8.188E-5 2.0410653,4.7949337,-6.835999,1.4484521,-0.0439191,-0.542942 C01 [X(C13H15N1)] 0.6965977 0.5455081 -0.0195626 @ 0.000013036 0.000214055 -0.000130403 -0.000001013 0.000094526 0.000112906 0.000028394 -0.000208539 0.000004000 -0.000015118 0.000068385 -0.000034536 -0.000059751 0.000019342 -0.000010837 -0.000002964 -0.000046539 0.000020960 0.000020536 0.000020867 -0.000003104 0.000013291 -0.000213926 -0.000095628 -0.000064836 0.000231628 0.000104238 0.000199125 -0.000061132 -0.000010747 0.000204249 0.000058997 0.000011316 -0.000170922 0.000281199 -0.000015861 -0.000134740 -0.000263796 0.000007307 -0.000002618 -0.000094196 0.000008836 0.000025183 -0.000039587 0.000011983 0.000017497 -0.000014820 0.000011324 0.000008793 0.000021545 0.000000224 -0.000013066 -0.000021121 0.000002593 -0.000014856 0.000017212 -0.000016162 0.000014492 -0.000019430 -0.000023095 -0.000033937 -0.000011980 0.000016185 0.000027657 -0.000009222 0.000023704 -0.000004112 -0.000045741 0.000021210 -0.000020563 0.000041929 -0.000002180 -0.000024019 -0.000029134 -0.000003874 0.000038174 0.000025381 -0.000007335 -0.000044156 0.000031827 -0.000003678 -0.000003848 -0.000027057 -0.000024641 0.000000095 -0.000020671 0.000025296 170.14579999999995 AuxInfo=1/0/N:14,6,7,4,5,13,11,10,12,2,8,3,9,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29NC3C3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s1s8;s8;s9;s10;s11s12;s12;s4;s4;s5;s5;s6;s6;s7;s7;s1;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000266109 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.14579999999995 0 1 AuxInfo=1/0/N:14,6,7,4,5,13,11,10,12,2,8,3,9,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29NC3C3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s1s8;s8;s9;s10;s11s12;s12;s4;s4;s5;s5;s6;s6;s7;s7;s1;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28776.inp" -scrdir="/scratch/" chk=000266109-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266109 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000303 0.000086 0.012047 0.003432 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.206795e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 841.5520293306 170 396 170 50 50 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 29 29 29 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 0 170.14579999999995 AuxInfo=1/0/N:14,6,7,4,5,13,11,10,12,2,8,3,9,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29NC3C3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s1s8;s8;s9;s10;s11s12;s12;s4;s4;s5;s5;s6;s6;s7;s7;s1;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284913 0.000000 1.407020 1.395772 0.000000 3.729774 1.511127 2.549622 0.000000 2.579746 2.585637 1.504730 3.095028 0.000000 4.225841 2.516333 2.837917 1.553493 2.567885 0.000000 3.833119 2.874940 2.491222 2.570435 1.554088 1.550214 0.000000 2.289308 1.450519 2.291637 2.686803 3.757705 3.924116 4.292114 0.000000 1.402570 2.326555 2.289441 3.812319 3.739402 4.749564 4.725303 1.440747 0.000000 3.625094 2.642741 3.697887 3.415281 5.132855 4.864597 5.485515 1.420883 2.464210 0.000000 2.558095 3.675675 3.675253 5.111218 5.077823 6.138028 6.126967 2.493276 1.410708 2.873809 0.000000 4.204302 3.867679 4.677343 4.805837 6.174283 6.217651 6.726065 2.453429 2.823823 1.411399 2.485708 0.000000 3.771288 4.247672 4.647471 5.487467 6.131407 6.737914 6.977413 2.826805 2.412500 2.455663 1.409101 1.432248 0.000000 5.724504 5.189326 6.132356 5.889138 7.613005 7.373668 8.034941 3.856244 4.344423 2.553707 3.862714 1.521102 2.551591 0.000000 4.293237 2.163892 3.186364 1.110616 3.691595 2.190575 2.950774 3.113312 4.284826 3.634529 5.511168 5.004689 5.780406 5.971478 0.000000 4.390689 2.167125 3.359079 1.108228 4.005117 2.192019 3.516044 2.949430 4.231256 3.300994 5.401826 4.687842 5.560219 5.583246 1.773062 0.000000 3.007211 3.215915 2.161086 3.685786 1.110795 2.944781 2.191378 4.311270 4.197670 5.669834 5.468108 6.664695 6.560381 8.104223 4.472001 4.405218 0.000000 2.830591 3.389923 2.169643 4.006172 1.109147 3.516377 2.195665 4.396727 4.123297 5.792755 5.346227 6.719306 6.512253 8.191385 4.413559 4.993349 1.778395 0.000000 5.293546 3.463839 3.900480 2.191880 3.522671 1.106814 2.189301 4.818529 5.760917 5.597388 7.134480 6.992707 7.641419 8.031463 2.439328 2.596241 3.888865 4.357908 0.000000 4.368054 2.886343 3.083126 2.186125 2.779658 1.108704 2.178396 4.186640 4.917722 5.125868 6.267152 6.422744 6.891070 7.581060 3.087381 2.440333 2.727639 3.834804 1.781784 0.000000 4.715107 3.937384 3.440503 3.526987 2.188057 2.193309 1.106580 5.357535 5.721422 6.558090 7.113811 7.800102 8.020139 9.111228 3.896913 4.358838 2.437223 2.596207 2.485583 2.545300 0.000000 4.100039 3.113733 2.859405 2.784092 2.184753 2.179876 1.107966 4.431821 4.898560 5.549492 6.256723 6.773438 7.055219 8.040840 2.737984 3.836877 3.087157 2.441240 2.545744 3.090309 1.782853 0.000000 1.017570 3.261719 2.160429 4.651305 2.879780 4.951345 4.322509 3.274309 2.159784 4.554658 2.927022 4.964701 4.289914 6.479014 5.208037 5.350082 3.145579 2.815456 6.021248 5.034927 5.061126 4.600781 0.000000 4.477839 2.980815 4.259255 3.247353 5.566396 4.768508 5.628382 2.188555 3.464600 1.097025 3.970818 2.175540 3.451605 2.763304 3.325003 2.883161 6.118500 6.315249 5.318787 5.073209 6.674955 5.660109 5.457921 0.000000 2.905564 4.518497 4.228459 6.006012 5.481182 6.891237 6.698385 3.492810 2.194260 3.969946 1.096188 3.478066 2.182797 4.734166 6.430282 6.369650 5.790181 5.582780 7.927611 6.979183 7.617004 6.842190 2.888803 5.066933 0.000000 4.701924 5.343098 5.685171 6.578841 7.149552 7.833342 8.050031 3.923956 3.410206 3.441139 2.167996 2.182958 1.097291 2.732397 6.847153 6.617238 7.547098 7.470787 8.737060 7.964988 9.085288 8.114002 5.081878 4.346662 2.504880 0.000000 6.185156 5.233669 6.356078 5.652148 7.776604 7.167946 7.991472 4.076217 4.876496 2.658752 4.664899 2.181581 3.476693 1.104082 5.650218 5.208733 8.290428 8.437588 7.697751 7.405218 9.052793 7.978086 7.035856 2.404809 5.626446 3.807087 0.000000 6.229374 5.852820 6.727075 6.593035 8.209547 8.099963 8.645062 4.505058 4.850385 3.289662 4.210953 2.184275 2.871646 1.106978 6.540450 6.397396 8.786639 8.678978 8.743688 8.406930 9.741992 8.533959 6.918781 3.534738 4.963942 2.786774 1.784423 0.000000 6.229295 5.851850 6.726985 6.592197 8.208428 8.015814 8.722069 4.505264 4.849910 3.289954 4.210663 2.184281 2.871481 1.106957 6.806555 6.195765 8.579656 8.822237 8.710441 8.089308 9.770556 8.834506 6.919892 3.535777 4.963580 2.786547 1.784420 1.780248 0.000000 C13H15N 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 0 170.14579999999995 AuxInfo=1/0/N:14,6,7,4,5,13,11,10,12,2,8,3,9,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29NC3C3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s1s8;s8;s9;s10;s11s12;s12;s4;s4;s5;s5;s6;s6;s7;s7;s1;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6413922 0.4258653 0.3437978 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= 6555 NPrTT= 33235 LenC2= 6117 LenP2D= 20906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.38D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -558.125569631901 -558.194916477914 -0.069346846013 -558.346543546704 -0.151627068789 -558.003634633689 0.342908913015 -558.354819099762 -0.351184466073 -558.394064065726 -0.039244965964 -558.394230490529 -0.000166424803 -558.394238542531 -0.000008052003 -558.394244948827 -0.000006406296 -558.394326471620 -0.000081522793 -558.394326743692 -0.000000272072 -558.394326672740 0.000000070952 -558.394326848214 -0.000000175473 -558.394326855057 -0.000000006843 -558.394326855336 -0.000000000279 -558.394326855386 -0.000000000050 -558.394326855392 -0.000000000007 -558.394326855 17 5.554239769659e+02 -2.979643355584e+03 1.024273022432e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 402653184 MDV= 296905173 LenX= 296905173 LenY= 296875832 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148950. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.67D-15 1.11D-09 XBig12= 4.23D+02 1.17D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.67D-15 1.11D-09 XBig12= 1.12D+02 1.69D+00. 87 vectors produced by pass 2 Test12= 6.67D-15 1.11D-09 XBig12= 4.39D-01 6.58D-02. 87 vectors produced by pass 3 Test12= 6.67D-15 1.11D-09 XBig12= 1.13D-04 9.95D-04. 48 vectors produced by pass 4 Test12= 6.67D-15 1.11D-09 XBig12= 1.14D-08 1.23D-05. 4 vectors produced by pass 5 Test12= 6.67D-15 1.11D-09 XBig12= 1.37D-12 1.04D-07. 2 vectors produced by pass 6 Test12= 6.67D-15 1.11D-09 XBig12= 7.22D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 402 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.935 5.866 145.994 -0.397 -1.141 80.361 370.139 23.295 295.417 -1.961 -4.863 132.371 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1332.500S Sun Mar 4 10:25:19 2018 -14.02843 -9.92332 -9.92236 -9.90500 -9.89492 -9.89376 -9.89367 -9.89017 -9.89008 -9.88776 -9.88506 -9.88383 -9.88183 -9.87772 -0.88336 -0.75339 -0.74463 -0.69601 -0.67812 -0.66001 -0.63624 -0.60633 -0.57548 -0.53466 -0.52302 -0.50964 -0.47720 -0.46786 -0.42950 -0.41110 -0.39599 -0.38060 -0.37772 -0.37073 -0.36381 -0.35616 -0.35199 -0.34611 -0.34153 -0.32014 -0.31908 -0.30059 -0.29039 -0.28430 -0.27446 -0.26949 -0.26695 -0.22706 -0.17855 -0.16226 -0.02857 0.00270 0.03908 0.06128 0.08950 0.10235 0.10551 0.11050 0.11544 0.12429 0.12967 0.14306 0.14931 0.15411 0.16305 0.17175 0.17207 0.17803 0.17980 0.18565 0.19266 0.19532 0.20435 0.21093 0.21403 0.23006 0.23545 0.24122 0.26242 0.26613 0.26715 0.27960 0.28598 0.28955 0.29935 0.30446 0.31053 0.31967 0.32824 0.35226 0.36151 0.36287 0.36826 0.37797 0.38235 0.38843 0.39429 0.39883 0.40657 0.41013 0.41506 0.42455 0.43491 0.44963 0.45582 0.46139 0.48169 0.50202 0.50574 0.52103 0.52575 0.54111 0.55149 0.57861 0.60006 0.60950 0.61816 0.62979 0.64905 0.65386 0.67458 0.72042 0.75969 0.77159 0.82837 0.84200 0.86874 0.89002 0.90688 0.91067 0.95402 0.97179 0.97589 0.99605 1.00114 1.02137 1.04307 1.07719 1.08408 1.10135 1.10289 1.11904 1.13461 1.13827 1.14190 1.18002 1.19323 1.20462 1.26696 1.27919 1.30959 1.34273 1.42242 1.42905 1.45115 1.51740 22.33540 22.50850 22.56629 22.58637 22.60802 22.62077 22.64730 22.66169 22.68752 22.69605 22.73396 22.78674 22.84082 31.53446 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 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 -0.478332 0.129962 0.191245 -0.507891 -0.503062 -0.411959 -0.399062 0.146047 0.206427 -0.622648 -0.366611 0.462634 -0.355322 -0.830370 0.212955 0.216492 0.222646 0.216392 0.203462 0.206106 0.204652 0.211535 0.293345 0.234900 0.224903 0.222489 0.221350 0.223850 0.223864 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 N C C C C C C C C C C C C C -0.184987 0.129962 0.191245 -0.078445 -0.064024 -0.002391 0.017126 0.146047 0.206427 -0.387748 -0.141708 0.462634 -0.132833 -0.161305 0.00000 7.05077276e-01 5.34793828e-01 -9.77552762e-03 2.13935248e+02 5.86562638e+00 1.45994431e+02 -3.96731614e-01 -1.14102590e+00 8.03606202e+01 0.0004 0.0005 0.0007 6.3401 10.7045 14.4552 59.7895 75.1682 106.1440 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.7744 75.1539 106.1385 164.8984 175.0533 199.0694 289.1123 314.2503 324.3112 355.8638 367.2808 430.5986 444.2093 482.8803 492.1031 511.3259 570.7593 592.4822 639.3700 669.3585 694.2861 757.3918 793.1977 796.6780 821.2002 825.1942 861.6989 883.8584 908.6238 913.7296 931.2503 965.8970 978.2711 1015.3336 1046.6287 1078.2306 1089.1915 1130.1480 1131.2903 1140.8648 1150.8074 1202.8829 1213.3089 1235.5257 1238.7127 1253.9718 1283.5379 1301.4056 1331.1313 1335.9668 1339.2366 1359.9753 1396.9714 1406.3759 1441.8107 1458.1740 1460.5828 1465.1638 1467.0008 1470.5365 1474.8977 1476.6801 1495.1476 1581.4155 1602.3154 1638.5865 2947.8925 2951.1000 2968.7113 2976.8363 2981.2077 3000.7510 3006.4440 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