Gaussian 09 GINC-KIMIK2071 CBGUSER 000286530 EM64L-G09RevD.01 24-Apr-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 196.16319999999996 0 1 AuxInfo=1/0/N:7,16,15,5,6,14,13,3,4,10,8,12,9,11,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,12.3,13.3,14.3/rA:34NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s2s8;s9;s2;s10s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22970.inp" -scrdir="/scratch/" chk=000286530.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 000286530 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 3 4 8 9 11 29 5 17 18 6 19 20 7 21 22 7 23 24 25 26 9 27 28 10 12 30 12 13 14 15 31 16 32 16 33 34 1.5006 1.5022 1.5033 1.4201 1.4075 0.9995 1.5374 1.1139 1.1102 1.5378 1.111 1.1117 1.5333 1.1092 1.1047 1.5334 1.1046 1.1091 1.106 1.1056 1.4937 1.119 1.1132 1.3829 1.4403 1.0722 1.4375 1.4074 1.4059 1.3855 1.0838 1.3861 1.0874 1.418 1.089 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 4 9 9 11 1 1 1 5 5 17 1 1 1 6 6 19 3 3 3 7 7 21 4 4 4 7 7 23 5 5 5 6 6 25 1 1 1 9 9 27 2 2 8 9 9 12 2 2 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 2 2 2 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 4 8 8 11 29 29 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 7 23 24 23 24 24 6 25 26 25 26 26 9 27 28 27 28 28 8 10 10 12 30 30 12 13 13 11 14 14 15 31 31 16 32 32 16 33 33 15 34 34 111.1822 111.0494 109.4953 108.1567 126.1138 125.7276 109.8141 107.579 112.824 109.2413 110.0426 107.2259 109.6912 112.8779 107.7979 109.8412 109.319 107.2152 111.2436 109.1639 109.6275 109.6038 110.6486 106.426 111.0919 109.6749 109.2401 110.6486 109.5449 106.5251 109.766 110.2476 110.1771 110.2602 110.1692 106.1677 110.3042 107.222 113.2127 108.162 111.31 106.3458 120.8435 109.3271 129.8208 107.825 126.3923 125.7751 107.4745 130.439 122.0865 107.2161 133.7647 119.0191 117.0878 121.1483 121.7639 118.7481 119.8394 121.4125 121.6227 119.7817 118.5956 121.4357 119.9865 118.5778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 11 11 29 29 9 9 29 29 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 27 27 28 28 2 2 8 8 9 9 30 30 2 2 13 13 2 2 12 12 10 10 11 11 11 11 31 31 12 12 32 32 13 13 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 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 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 11 11 11 11 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 17 18 5 17 18 6 19 20 6 19 20 9 27 28 9 27 28 8 10 8 10 12 13 12 13 7 21 22 7 21 22 7 21 22 7 23 24 7 23 24 7 23 24 6 25 26 6 25 26 6 25 26 5 25 26 5 25 26 5 25 26 2 10 2 10 2 10 12 30 12 30 11 14 11 14 10 14 10 14 15 31 15 31 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 34 -59.5394 -178.3288 63.6129 178.2767 59.4872 -58.5711 59.766 -63.0734 178.7079 -177.1536 60.0071 -58.2116 -63.0159 179.4262 62.4556 173.825 56.2671 -60.7034 178.8242 -0.2113 -0.7026 -179.7381 0.2356 -179.7976 179.7647 -0.2685 57.2012 -63.8762 179.9068 174.962 53.8846 -62.3324 -67.5723 171.3503 55.1333 -57.6186 179.7453 63.3388 66.9998 -55.6363 -172.0428 -175.6188 61.745 -54.6614 -55.1807 66.471 -176.6733 65.6386 -172.7097 -55.854 -177.2966 -55.6449 61.2108 55.3897 -66.2544 176.887 177.4615 55.8174 -61.0412 -65.3881 172.9677 56.1092 124.6582 -56.5267 -118.3657 60.4494 -1.8851 176.9299 0.0996 -178.9355 -178.8223 2.1426 0.0465 -179.9938 179.0891 -0.9511 -0.1747 179.8586 179.8551 -0.1116 -179.8702 0.1187 0.0924 -179.9186 -179.8953 0.1076 0.0607 -179.9364 -0.0261 179.9741 179.9849 -0.0148 0.0029 179.9945 180.0 -0.0084 -0.0213 179.987 179.9784 -0.0132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7910 LenP2D= 26089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.29D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00490 0.00523 0.00594 0.00744 0.01162 0.01429 0.01538 0.01735 0.01737 0.01964 0.01983 0.02039 0.02074 0.02134 0.02137 0.02149 0.02181 0.02546 0.02791 0.03945 0.04036 0.04264 0.04410 0.04867 0.04933 0.04992 0.05384 0.05826 0.06049 0.06428 0.06611 0.07887 0.07902 0.07979 0.08378 0.08833 0.08841 0.09130 0.09910 0.11956 0.12519 0.12819 0.13672 0.14981 0.15924 0.15973 0.16000 0.16001 0.16021 0.16071 0.18058 0.21102 0.21664 0.22023 0.22776 0.23793 0.23992 0.24678 0.25076 0.26536 0.27565 0.28243 0.28389 0.29535 0.31562 0.31730 0.31793 0.32210 0.32324 0.32386 0.32523 0.32637 0.32690 0.32759 0.33072 0.33104 0.33162 0.33179 0.34809 0.34987 0.35100 0.35205 0.35533 0.35675 0.36931 0.37852 0.41175 0.41645 0.42310 0.42916 0.43687 0.46871 0.47021 0.47748 0.50801 RFO step: Lambda=-3.37218547D-09. 1 2 0.00116139 0.00000058 0.00000031 0.00000011 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 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.80629 2.80494 2.79496 2.66194 2.64662 1.92403 2.91328 2.08725 2.12399 2.91292 2.12391 2.09149 2.92214 2.09207 2.09188 2.92239 2.09219 2.09215 2.09805 2.09084 2.85270 2.09585 2.12790 2.63599 2.73765 2.05593 2.72673 2.66751 2.68472 2.66549 2.07135 2.66228 2.07075 2.69638 2.07083 2.07094 1.94998 1.96628 1.95597 1.91444 2.17678 2.19170 1.93571 1.88874 1.93092 1.92504 1.90611 1.87644 1.93516 1.94092 1.89158 1.90121 1.92097 1.87303 1.93483 1.89590 1.90848 1.91314 1.93179 1.87849 1.93335 1.90951 1.89640 1.93222 1.91144 1.87979 1.92167 1.90792 1.93041 1.90762 1.92855 1.86670 1.96612 1.87168 1.95695 1.91187 1.90136 1.85187 2.10693 1.89591 2.27966 1.87894 2.17510 2.22910 1.86610 2.27836 2.13873 1.86938 2.34211 2.07169 2.04944 2.12453 2.10921 2.07779 2.10221 2.10318 2.11360 2.08533 2.08426 2.11511 2.08968 2.07839 -1.02828 3.14118 1.08967 3.03481 0.92108 -1.13043 1.03099 -1.08716 3.14119 -3.02654 1.13850 -0.91634 -1.17900 2.99937 0.97333 2.88726 0.78245 -1.24359 3.10638 0.00040 -0.05883 3.11838 0.00167 3.14121 -3.11605 0.02349 0.98008 -1.12303 3.11464 3.07227 0.96916 -1.07635 -1.15239 3.02769 0.98218 -0.98502 -3.11985 1.11540 1.15633 -0.97850 -3.02644 -3.07775 1.07060 -0.97734 -0.93766 1.15814 -3.07412 1.15518 -3.03221 -0.98129 -3.05859 -0.96279 1.08813 0.93974 -1.15624 3.07730 3.06127 0.96529 -1.08435 -1.15170 3.03551 0.98587 2.50592 -0.68013 -1.69566 1.40147 0.32294 -2.86312 -0.00231 -3.13427 -3.10357 0.04766 0.00330 -3.13966 3.13488 -0.00808 -0.00303 3.13968 3.14041 -0.00006 -3.13887 0.00319 0.00039 -3.14074 -3.14020 -0.00014 -0.00010 3.13997 -0.00056 -3.14144 3.14057 -0.00031 -0.00007 3.14092 -3.14014 0.00086 0.00042 -3.14058 3.14130 0.00030 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00002 0.00001 0.00003 0.00004 0.00003 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 0.00007 0.00009 0.00008 0.00005 0.00008 0.00007 0.00003 0.00005 0.00005 -0.00004 -0.00006 -0.00006 -0.00002 -0.00005 -0.00004 -0.00003 -0.00005 -0.00005 -0.00016 -0.00013 -0.00019 -0.00016 -0.00015 -0.00012 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00005 -0.00003 0.00002 0.00004 0.00006 0.00005 -0.00003 -0.00004 0.00000 -0.00003 -0.00003 -0.00005 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00003 0.00001 0.00000 0.00003 0.00000 0.00003 0.00001 -0.00001 -0.00005 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00012 -0.00011 -0.00012 -0.00006 -0.00005 -0.00005 0.00015 0.00014 0.00011 0.00009 0.00007 0.00005 -0.00090 -0.00088 -0.00088 -0.00081 -0.00079 -0.00078 -0.00025 -0.00004 -0.00022 -0.00002 0.00015 0.00001 0.00013 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00005 -0.00005 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00011 0.00009 0.00008 0.00011 0.00009 0.00008 0.00010 0.00008 0.00007 -0.00008 -0.00006 -0.00006 -0.00008 -0.00006 -0.00006 -0.00009 -0.00007 -0.00007 0.00170 0.00145 0.00167 0.00141 0.00167 0.00141 -0.00008 -0.00004 0.00015 0.00019 0.00017 0.00008 0.00013 0.00004 -0.00020 -0.00012 -0.00007 0.00001 0.00016 0.00011 -0.00001 -0.00005 0.00010 0.00004 0.00000 -0.00006 -0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00003 0.00005 0.00003 0.00001 0.00003 0.00003 0.00004 2.80630 2.80493 2.79492 2.66194 2.64663 1.92403 2.91329 2.08724 2.12398 2.91289 2.12390 2.09148 2.92216 2.09207 2.09188 2.92240 2.09219 2.09216 2.09805 2.09085 2.85272 2.09586 2.12790 2.63598 2.73765 2.05593 2.72673 2.66750 2.68471 2.66550 2.07135 2.66229 2.07075 2.69637 2.07084 2.07094 1.94992 1.96627 1.95597 1.91444 2.17680 2.19169 1.93569 1.88875 1.93091 1.92503 1.90613 1.87644 1.93514 1.94093 1.89158 1.90123 1.92095 1.87305 1.93484 1.89589 1.90848 1.91315 1.93178 1.87849 1.93335 1.90951 1.89641 1.93221 1.91144 1.87979 1.92169 1.90790 1.93041 1.90761 1.92856 1.86670 1.96609 1.87167 1.95698 1.91188 1.90138 1.85185 2.10692 1.89592 2.27966 1.87894 2.17507 2.22914 1.86610 2.27835 2.13873 1.86938 2.34211 2.07169 2.04945 2.12453 2.10921 2.07780 2.10221 2.10318 2.11360 2.08532 2.08427 2.11511 2.08968 2.07840 -1.02840 3.14107 1.08955 3.03475 0.92103 -1.13049 1.03114 -1.08703 3.14130 -3.02645 1.13857 -0.91629 -1.17991 2.99849 0.97246 2.88645 0.78166 -1.24437 3.10613 0.00036 -0.05906 3.11836 0.00182 3.14122 -3.11592 0.02347 0.98008 -1.12304 3.11464 3.07226 0.96915 -1.07636 -1.15238 3.02769 0.98218 -0.98507 -3.11989 1.11536 1.15629 -0.97854 -3.02647 -3.07777 1.07059 -0.97735 -0.93755 1.15823 -3.07405 1.15529 -3.03212 -0.98121 -3.05849 -0.96271 1.08820 0.93966 -1.15630 3.07724 3.06119 0.96523 -1.08441 -1.15179 3.03544 0.98580 2.50763 -0.67869 -1.69399 1.40288 0.32461 -2.86170 -0.00239 -3.13432 -3.10342 0.04784 0.00348 -3.13958 3.13501 -0.00804 -0.00323 3.13956 3.14034 -0.00005 -3.13872 0.00330 0.00038 -3.14079 -3.14010 -0.00010 -0.00010 3.13990 -0.00056 -3.14146 3.14061 -0.00029 -0.00008 3.14089 -3.14009 0.00089 0.00043 -3.14055 3.14133 0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.004399 0.001161 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.782059e-08 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 3 4 8 9 11 29 5 17 18 6 19 20 7 21 22 7 23 24 25 26 9 27 28 10 12 30 12 13 14 15 31 16 32 16 33 34 1.485 1.4843 1.479 1.4086 1.4005 1.0182 1.5416 1.1045 1.124 1.5415 1.1239 1.1068 1.5463 1.1071 1.107 1.5465 1.1071 1.1071 1.1102 1.1064 1.5096 1.1091 1.126 1.3949 1.4487 1.0879 1.4429 1.4116 1.4207 1.4105 1.0961 1.4088 1.0958 1.4269 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 4 9 9 11 1 1 1 5 5 17 1 1 1 6 6 19 3 3 3 7 7 21 4 4 4 7 7 23 5 5 5 6 6 25 1 1 1 9 9 27 2 2 8 9 9 12 2 2 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 2 2 2 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 4 8 8 11 29 29 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 7 23 24 23 24 24 6 25 26 25 26 26 9 27 28 27 28 28 8 10 10 12 30 30 12 13 13 11 14 14 15 31 31 16 32 32 16 33 33 15 34 34 111.7257 112.6596 112.069 109.6894 124.7204 125.5749 110.908 108.2169 110.6334 110.2964 109.2122 107.5118 110.8764 111.2063 108.3797 108.9313 110.0634 107.317 110.8573 108.6272 109.3477 109.615 110.6832 107.6297 110.7726 109.4069 108.6559 110.7079 109.5175 107.7041 110.1036 109.3156 110.6044 109.2987 110.4977 106.9539 112.6502 107.2394 112.1252 109.5422 108.9398 106.1042 120.7183 108.6277 130.6149 107.6553 124.6243 127.7178 106.9195 130.5403 122.5401 107.1077 134.193 118.6993 117.4245 121.7266 120.8489 119.0488 120.4475 120.5036 121.1004 119.4804 119.4192 121.1869 119.73 119.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 11 11 29 29 9 9 29 29 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 27 27 28 28 2 2 8 8 9 9 30 30 2 2 13 13 2 2 12 12 10 10 11 11 11 11 31 31 12 12 32 32 13 13 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 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 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 11 11 11 11 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 17 18 5 17 18 6 19 20 6 19 20 9 27 28 9 27 28 8 10 8 10 12 13 12 13 7 21 22 7 21 22 7 21 22 7 23 24 7 23 24 7 23 24 6 25 26 6 25 26 6 25 26 5 25 26 5 25 26 5 25 26 2 10 2 10 2 10 12 30 12 30 11 14 11 14 10 14 10 14 15 31 15 31 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 -58.9158 179.9765 62.4335 173.8816 52.774 -64.7691 59.0713 -62.2898 179.9768 -173.4078 65.231 -52.5024 -67.552 171.8513 55.7679 165.4278 44.8312 -71.2523 177.9825 0.023 -3.3708 178.6698 0.0959 179.9782 -178.5365 1.3457 56.1542 -64.3448 178.4558 176.028 55.529 -61.6704 -66.027 173.4741 56.2747 -56.4373 -178.754 63.9077 66.2527 -56.064 -173.4023 -176.3423 61.3409 -55.9973 -53.7239 66.3566 -176.1344 66.1867 -173.7327 -56.2238 -175.2442 -55.1637 62.3453 53.843 -66.2477 176.3164 175.3977 55.3069 -62.1289 -65.9874 173.9218 56.486 143.5789 -38.9687 -97.1543 80.2981 18.5031 -164.0446 -0.1323 -179.5806 -177.8212 2.7305 0.1893 -179.889 179.6154 -0.4629 -0.1738 179.8902 179.9324 -0.0036 -179.8442 0.1827 0.0222 -179.9509 -179.9203 -0.0079 -0.0057 179.9068 -0.0319 -179.9913 179.9414 -0.0179 -0.0042 179.9614 -179.9165 0.0491 0.0238 -179.942 179.9831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.16319999999996 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 1.15957 0.83067 0.84268 0.79025 0.89273 1.00352 1.06553 0.07952 0.18812 0.21568 1.15913 0.83111 0.82425 0.74482 0.99211 1.08127 1.04718 0.18996 0.33511 0.28004 1.17434 0.81419 0.73000 0.63803 0.93459 0.87690 0.81653 0.16095 0.11718 0.10814 1.17435 0.81420 0.73169 0.62539 0.80417 0.88757 0.93295 0.04178 0.13083 0.21474 1.17427 0.81423 0.72405 0.62021 0.85906 0.88233 0.92465 0.05785 0.14559 0.20111 1.17428 0.81422 0.72363 0.62265 0.89554 0.88059 0.88933 0.13866 0.11634 0.14158 1.17428 0.81428 0.72453 0.60541 0.88149 0.90089 0.88203 0.12891 0.16825 0.12193 1.17430 0.81413 0.72695 0.67522 0.84428 0.85858 0.94731 0.06330 0.13963 0.26987 1.17439 0.81402 0.76003 0.32811 0.87232 0.86932 0.81912 -0.14257 0.07384 0.01656 1.17423 0.81407 0.73722 0.57486 0.89062 0.87401 0.90359 0.11731 0.20347 0.25855 1.17432 0.81395 0.75941 0.30535 0.85809 0.83702 0.89945 -0.01400 0.11733 0.05795 1.17431 0.81395 0.75554 0.37739 0.91411 0.85569 0.86217 -0.08760 0.06235 -0.03118 1.17430 0.81412 0.74679 0.51342 0.90013 0.86486 0.88646 0.06001 0.20862 0.20813 1.17433 0.81404 0.74997 0.54185 0.90681 0.84678 0.88365 0.09357 0.21103 0.21870 1.17437 0.81416 0.75378 0.51213 0.91739 0.83737 0.86805 0.12223 0.11313 0.10734 1.17436 0.81415 0.75241 0.51003 0.91695 0.84631 0.86349 0.11614 0.18287 0.07826 0.51236 0.24466 0.51542 0.30836 0.51491 0.31040 0.51530 0.27495 0.51106 0.27881 0.51503 0.29013 0.51531 0.29174 0.51132 0.28149 0.51482 0.29343 0.51622 0.26928 0.50789 0.26128 0.51405 0.29882 0.50242 0.20588 0.51948 0.19822 0.52084 0.24501 0.52000 0.23758 0.51962 0.25779 0.52029 0.25721 1.9573 -1.7404 -1.6325 3.0863 -93.3931 -91.9302 -92.5470 -1.9249 2.0534 5.8043 -0.7696 0.6932 0.0764 -1.9249 2.0534 5.8043 -33.1139 -9.3843 4.4024 -8.7315 9.2249 -10.0440 -15.9416 -4.8473 -0.3614 -17.0344 -5607.1222 -639.0965 -509.6463 -71.0791 95.2470 14.2029 23.0815 31.7580 24.7514 -1063.5029 -1042.7483 -169.7985 41.6851 4.7287 3.7544 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 0 196.16319999999996 AuxInfo=1/0/N:7,16,15,5,6,14,13,3,4,10,8,12,9,11,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,12.3,13.3,14.3/rA:34NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s2s8;s9;s2;s10s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.717883 0.000000 1.485025 4.018711 0.000000 1.484310 4.961061 2.457708 0.000000 2.493185 5.459754 1.541642 2.933440 0.000000 2.491971 6.206877 2.934036 1.541452 2.535069 0.000000 2.941982 6.441649 2.542701 2.541354 1.546330 1.546460 0.000000 1.479031 2.536846 2.466815 2.457720 3.825127 3.818344 4.354613 0.000000 2.487176 1.408640 3.048091 3.794307 4.389943 4.952265 5.303160 1.509586 0.000000 3.108104 2.277123 3.574064 4.475283 4.590857 5.341929 5.659425 2.639347 1.394905 0.000000 4.723827 1.400533 4.913595 6.077320 6.206409 7.189733 7.358362 3.724876 2.296769 2.326070 0.000000 4.451603 2.284683 4.703489 5.852569 5.756287 6.754221 6.955828 3.783615 2.295706 1.448700 1.442925 0.000000 6.094778 2.554222 6.176994 7.437128 7.468531 8.570425 8.671716 5.048901 3.681588 3.679237 1.411583 2.503149 0.000000 5.706144 3.619751 5.873312 7.107791 6.742721 7.871319 8.018701 5.167326 3.701875 2.643195 2.463578 1.420691 2.884981 0.000000 7.030675 3.767700 7.077263 8.428783 8.220743 9.442753 9.513424 6.123880 4.656235 4.254728 2.411681 2.837595 1.410517 2.470340 0.000000 6.866364 4.176295 6.947225 8.285908 7.903424 9.135657 9.224734 6.171429 4.663119 3.854227 2.797867 2.438606 2.470765 1.408818 1.426862 0.000000 2.109692 3.443059 1.104523 3.399793 2.185851 3.929266 3.503594 2.644164 2.630678 2.960198 4.118105 3.880161 5.320962 4.976485 6.135004 5.989398 0.000000 2.155217 4.234155 1.123970 2.751871 2.186403 3.361225 2.833725 2.784286 3.540050 4.351142 5.280123 5.353327 6.438479 6.590801 7.471146 7.535575 1.797329 0.000000 2.161777 5.184419 2.759182 1.123922 3.362105 2.182526 2.829794 2.785483 4.236468 5.157173 6.432253 6.437956 7.716205 7.766253 8.825627 8.846176 3.754043 2.575454 0.000000 2.112841 5.136105 3.403351 1.106767 3.931701 2.184387 3.502958 2.633722 3.961334 4.605956 6.237068 5.988643 7.598478 7.228292 8.577640 8.416739 4.210526 3.748889 1.796847 0.000000 2.765225 5.602480 2.166231 3.352656 1.107075 2.823777 2.183145 4.096798 4.427519 4.293545 6.159921 5.464184 7.442627 6.294220 8.037816 7.535932 2.476807 3.093595 4.053081 4.166798 0.000000 3.443491 5.952648 2.175505 3.929194 1.106975 3.503485 2.196751 4.632564 5.054758 5.240979 6.620479 6.238337 7.774370 7.144796 8.488796 8.209757 2.527491 2.485324 4.169479 4.973668 1.786989 0.000000 3.443066 7.102021 3.931449 2.176224 3.503896 1.107139 2.197303 4.624330 5.881737 6.348236 8.154449 7.771103 9.531377 8.911218 10.449285 10.173871 4.972657 4.170947 2.480335 2.523785 3.846133 4.358964 0.000000 2.760876 6.363720 3.348602 2.166471 2.820681 1.107120 2.182034 4.087272 5.008464 5.121571 7.191948 6.551164 8.595765 7.541838 9.338150 8.875233 4.159022 4.048562 3.091081 2.477566 2.658435 3.843643 1.788006 0.000000 3.374718 6.670094 2.833050 2.830301 2.181630 2.181526 1.110243 4.609806 5.678810 6.249134 7.700358 7.490932 8.958534 8.635644 9.905643 9.761757 3.845985 2.666540 2.660530 3.843393 3.095100 2.498317 2.499526 3.094321 0.000000 3.937507 7.432600 3.506893 3.505106 2.195335 2.194090 1.106427 5.389108 6.258394 6.460659 8.265796 7.747508 9.577437 8.706518 10.336044 9.946771 4.351538 3.849506 3.843687 4.349528 2.506597 2.561819 2.559394 2.505223 1.781357 0.000000 2.095203 3.104011 3.396689 2.557867 4.587572 3.985626 4.862374 1.109078 2.151507 3.101131 4.234089 4.248117 5.527848 5.582395 6.578489 6.600083 3.684862 3.725037 2.949805 2.245902 4.771311 5.503803 4.629376 4.162732 5.154109 5.857279 0.000000 2.170256 2.624258 2.735803 2.848431 4.200950 4.277660 4.650829 1.126037 2.156447 3.488550 3.987722 4.400993 5.154195 5.818444 6.380629 6.656051 2.964300 2.580168 2.715470 3.144296 4.713603 4.853199 4.968968 4.782912 4.638548 5.744783 1.786294 0.000000 4.085488 1.018151 4.334975 5.164596 5.853232 6.510257 6.725142 2.798572 2.157468 3.253343 2.158070 3.270881 2.920709 4.550733 4.284772 4.937012 3.888627 4.289524 5.171714 5.352724 6.164046 6.295525 7.322818 6.817750 6.792284 7.769925 3.325832 2.464210 0.000000 3.018989 3.322619 3.568225 4.271546 4.263359 4.882465 5.263960 3.006624 2.203170 1.087949 3.385460 2.282720 4.695246 3.108637 5.109668 4.469444 3.104466 4.530889 5.133886 4.371025 3.745328 5.001809 5.895195 4.465509 6.011811 5.941142 3.347096 4.021183 4.260647 0.000000 6.581686 2.901320 6.631353 7.847095 8.008480 9.070534 9.153935 5.426967 4.230857 4.518792 2.195751 3.501058 1.096111 3.981081 2.185545 3.466943 5.837571 6.718230 7.981088 8.016729 8.112830 8.273271 9.982983 9.208631 9.320687 10.111288 5.894879 5.312264 2.880988 5.581061 0.000000 5.942931 4.474867 6.132279 7.296279 6.787025 7.883238 8.044419 5.625034 4.266721 2.987320 3.465343 2.190188 3.980725 1.095793 3.463730 2.180079 5.281211 6.978722 8.071947 7.395762 6.174918 7.210890 8.924390 7.413627 8.773993 8.620934 5.989900 6.411688 5.455770 3.065322 5.076806 0.000000 8.079950 4.699686 8.081334 9.471381 9.234158 10.507306 10.544794 7.134453 5.693490 5.348823 3.410303 3.933218 2.170662 3.453364 1.095838 2.184690 7.124119 8.413184 9.822217 9.622416 9.075121 9.447163 11.510059 10.424510 10.900395 11.371231 7.580776 7.311129 5.078751 6.202534 2.511900 4.356053 0.000000 7.830991 5.271171 7.883580 9.250497 8.738013 10.023268 10.088230 7.207978 5.705232 4.789705 3.893533 3.434052 3.451876 2.171877 2.181070 1.095894 6.905883 8.515431 9.856988 9.372802 8.289247 9.007305 11.072271 9.693195 10.673226 10.748757 7.615713 7.731172 6.028357 5.268277 4.357638 2.508515 2.497823 0.000000 1.5688135 0.2227056 0.2125912 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7864 LenP2D= 25948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.94D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 34 MxSgA2= 34. 1 Closed 1 0 1 -652.595654175034 -652.663636550583 -0.067982375549 -652.842516317101 -0.178879766518 -652.857964846740 -0.015448529639 -652.893570176183 -0.035605329443 -652.894546307111 -0.000976130928 -652.894599123865 -0.000052816754 -652.894621208896 -0.000022085031 -652.894772082198 -0.000150873302 -652.894771515549 0.000000566649 -652.894772709751 -0.000001194202 -652.894772763248 -0.000000053498 -652.894772785166 -0.000000021918 -652.894772785584 -0.000000000418 -652.894772785591 -0.000000000007 -652.894772785621 -0.000000000030 -652.894772786 16 6.497990587340e+02 -3.608277332978e+03 1.259827825630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.70053230e-01 -6.84716682e-01 -6.42291194e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003778704 -0.015178565 -0.009509604 -0.006548311 0.020964803 0.023072885 -0.007658470 0.008945460 0.010841205 -0.004619004 0.008327140 0.011327150 -0.002924978 0.004998870 -0.002330372 0.004437846 -0.001589539 0.004563285 0.004728707 0.004410955 -0.000702930 0.005949836 0.006637873 0.015106919 -0.003485639 -0.011807229 -0.012152090 -0.007729469 0.000803605 -0.002885723 0.005541145 -0.004734233 -0.003005183 0.006765632 -0.006103611 -0.004559741 0.013996673 -0.007998123 -0.002135615 0.007271539 0.003558679 0.008090723 -0.015103035 0.007521470 0.001035312 -0.012975472 0.003002611 -0.003281881 0.004309499 -0.003271867 0.000465748 0.002537484 -0.005870311 -0.003337226 -0.000473419 -0.002666519 -0.005775949 -0.001100339 0.000515259 -0.002625572 -0.000215827 -0.002276690 0.000186012 -0.000461075 -0.000049492 -0.002309300 0.001682964 -0.001769929 -0.000218153 -0.001646428 -0.000960158 -0.001224968 -0.000538866 -0.002395414 -0.001576022 0.000758420 0.000797211 0.000188219 0.002484685 0.002716817 -0.005883755 0.000513917 -0.001145299 -0.005047588 0.004277790 -0.011212556 -0.011597520 0.007239509 0.003722371 0.008480646 -0.002017651 -0.004597561 -0.006739088 -0.000479846 0.003780947 0.004442266 -0.004104338 -0.000321561 -0.002628813 -0.004192183 0.003244585 0.001726722 0.023072885 0.006623183 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -652.899790160648 -652.899843530119 -0.000053369471 -652.899843500768 0.000000029351 -652.899710003823 0.000133496945 -652.899710224581 -0.000000220758 -652.899710335167 -0.000000110586 -652.899710622198 -0.000000287031 -652.899710630989 -0.000000008791 -652.899710631731 -0.000000000742 -652.899710631856 -0.000000000125 -652.899710631829 0.000000000027 -652.899710632 11 6.494641112108e+02 -3.592702961037e+03 1.252202605178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.036008 -13.988683 -9.933274 -9.933132 -9.928913 -9.916315 -9.910559 -9.897902 -9.894997 -9.892117 -9.891109 -9.888981 -9.888888 -9.888036 -9.886779 -9.879481 -0.891152 -0.842101 -0.753526 -0.722045 -0.701326 -0.676284 -0.669178 -0.651864 -0.614266 -0.562114 -0.557808 -0.543724 -0.518905 -0.514645 -0.486883 -0.472632 -0.440138 -0.427415 -0.416113 -0.404406 -0.395682 -0.387580 -0.378959 -0.375226 -0.368527 -0.363332 -0.354268 -0.348724 -0.339671 -0.335813 -0.320440 -0.303701 -0.299067 -0.287558 -0.283606 -0.278459 -0.270826 -0.268814 -0.237881 -0.190463 -0.172431 -0.164936 -0.035500 -0.002163 0.027461 0.056728 0.083139 0.094348 0.104188 0.106422 0.109633 0.118878 0.124110 0.126265 0.127441 0.137068 0.141395 0.146369 0.150298 0.155472 0.161822 0.164960 0.175432 0.178325 0.188435 0.202185 0.202872 0.203532 0.205511 0.207558 0.216299 0.218903 0.226737 0.231398 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15.956514 15.954168 15.958323 15.958147 15.955389 15.953816 15.956727 15.955285 15.958949 15.957331 15.956499 15.957752 15.953927 1.809069 1.710079 1.539130 1.426800 1.608133 1.440509 1.604012 1.662570 1.593493 1.471901 1.425373 1.508409 1.456179 1.581352 1.208237 1.268412 1.106402 1.382780 1.156445 1.186176 1.104219 1.235545 1.206673 1.242864 1.136223 1.243966 1.320232 1.323207 1.186441 1.306746 1.374016 1.456375 1.126345 1.413999 1.129531 1.120631 1.382681 1.361281 1.142949 1.312094 1.351086 1.625690 1.458131 1.572219 1.502339 1.295580 1.222037 1.112812 1.375788 1.031218 1.159458 1.115476 1.133598 1.562210 1.231830 1.426856 1.111491 1.188310 1.191826 1.268811 1.202624 1.428371 1.353141 1.250533 1.337964 1.403149 1.202206 1.422331 1.266554 1.354635 1.206477 1.465786 1.712770 1.139553 1.353349 1.587093 1.323341 1.508669 1.348588 1.253438 1.489075 1.302500 1.567811 1.515304 1.631624 1.428332 1.667345 1.422884 1.550496 1.637488 1.831839 1.993724 1.972884 1.675989 1.552796 1.626626 1.819238 2.072754 1.805766 1.712429 1.599902 2.371614 2.230377 2.363925 2.298834 2.518114 2.002634 1.947766 2.132540 1.902070 1.966280 1.986351 2.072343 1.929055 2.181368 2.274571 2.144252 1.978060 2.431092 2.213870 2.741133 2.575976 2.600902 2.110616 2.367273 2.132489 2.482837 2.976760 2.817479 2.544516 2.748867 2.775859 2.896226 2.891976 2.966554 2.985495 2.880522 2.923459 2.962695 2.926076 3.008468 2.916945 2.836536 2.692046 2.725366 2.682379 2.713052 2.649252 2.668377 2.701312 2.652567 2.783008 2.719757 2.623131 2.740352 2.698205 2.689688 2.775469 2.850074 2.918938 2.864645 2.896894 3.904385 3.937280 57.408404 57.410004 57.412756 57.411853 57.403706 57.412989 57.394070 57.401875 57.393560 57.386768 57.372129 57.397232 57.391258 57.379545 80.071829 80.073272 6.494641112108D+02 PT3195.900S 2018-04-24T18:25:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N N C C C C C C C C C C C C C C H H H H H H H H H H H 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.03601 -13.98868 -9.93327 -9.93313 -9.92891 -9.91631 -9.91056 -9.89790 -9.89500 -9.89212 -9.89111 -9.88898 -9.88889 -9.88804 -9.88678 -9.87948 -0.89115 -0.84210 -0.75353 -0.72205 -0.70133 -0.67628 -0.66918 -0.65186 -0.61427 -0.56211 -0.55781 -0.54372 -0.51891 -0.51465 -0.48688 -0.47263 -0.44014 -0.42742 -0.41611 -0.40441 -0.39568 -0.38758 -0.37896 -0.37523 -0.36853 -0.36333 -0.35427 -0.34872 -0.33967 -0.33581 -0.32044 -0.30370 -0.29907 -0.28756 -0.28361 -0.27846 -0.27083 -0.26881 -0.23788 -0.19046 -0.17243 -0.16494 -0.03550 -0.00216 0.02746 0.05673 0.08314 0.09435 0.10419 0.10642 0.10963 0.11888 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0.35410 0.17643 -0.10716 -0.31210 -0.44398 0.98355 1.06986 3.25661 0.72350 0.28147 0.11800 0.44099 -0.15194 -0.04287 -1.25297 -0.15059 -0.02076 -0.55337 -0.38203 0.05839 0.06426 0.37069 -0.96622 -0.46772 -0.36650 -0.08249 0.32172 0.24029 -0.17621 0.21900 0.23234 0.09357 -0.72574 -0.54764 0.39527 0.14507 -0.89456 -1.29223 -0.73782 -1.30489 1.61277 -0.83820 -1.65197 1.65405 -1.28815 1.36277 -0.11503 0.42872 -0.18208 0.93741 2.40742 -0.84432 -0.16164 -0.03237 -0.02484 -0.00920 -0.11858 0.07257 -0.01628 -0.02837 0.03941 -0.03589 -0.00303 -0.00212 -0.04295 -0.01821 0.05295 -0.04771 0.00346 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 1.15941 0.83085 0.83196 0.75969 0.90898 1.00892 1.08950 0.07003 0.17137 0.23157 1.15913 0.83112 0.82365 0.74844 0.98317 1.05613 1.08080 0.16232 0.29601 0.34666 1.17433 0.81420 0.73031 0.63725 0.93956 0.86884 0.82096 0.15909 0.10933 0.11168 1.17435 0.81421 0.73181 0.62684 0.81237 0.88635 0.92701 0.04392 0.12958 0.20623 1.17429 0.81424 0.72431 0.62182 0.85805 0.87994 0.92165 0.06243 0.14184 0.19847 1.17429 0.81422 0.72373 0.62571 0.89436 0.87593 0.88903 0.13146 0.11100 0.15252 1.17431 0.81428 0.72403 0.61409 0.87772 0.89460 0.88032 0.13563 0.16035 0.12555 1.17429 0.81414 0.72714 0.66996 0.84108 0.86419 0.94511 0.06187 0.14520 0.24451 1.17441 0.81406 0.76028 0.33573 0.85618 0.87164 0.82598 -0.14952 0.03680 0.07459 1.17426 0.81408 0.73521 0.59084 0.89245 0.88534 0.87291 0.10966 0.21451 0.25618 1.17433 0.81396 0.75966 0.30784 0.87116 0.84951 0.87324 -0.03727 0.08257 0.10394 1.17433 0.81397 0.75430 0.39827 0.91198 0.86644 0.84067 -0.11715 0.00129 0.05830 1.17433 0.81416 0.74527 0.53003 0.89776 0.88094 0.85279 0.04888 0.19844 0.22705 1.17437 0.81407 0.74902 0.56099 0.90519 0.86814 0.84064 0.08410 0.20593 0.23064 1.17441 0.81419 0.75328 0.52684 0.91943 0.85225 0.83076 0.12217 0.07490 0.15466 1.17440 0.81418 0.75207 0.52274 0.91427 0.86280 0.83012 0.09138 0.14427 0.14579 0.51552 0.24457 0.51044 0.32197 0.51046 0.32490 0.51716 0.27182 0.51194 0.27887 0.51373 0.29288 0.51391 0.29497 0.51207 0.28131 0.51308 0.29830 0.51555 0.26952 0.51184 0.25380 0.50994 0.31430 0.49420 0.20977 0.51194 0.21109 0.51544 0.25754 0.51627 0.24724 0.51635 0.26502 0.51653 0.26563 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.062282 -0.487418 -0.365558 -0.352683 -0.397030 -0.392259 -0.400880 -0.487492 0.399847 -0.545438 0.201061 0.297602 -0.369640 -0.433090 -0.222879 -0.252020 0.239910 0.167591 0.164639 0.211019 0.209195 0.193389 0.191127 0.206612 0.188620 0.214938 0.234361 0.175760 0.296035 0.276972 0.227013 0.236493 0.218637 0.217847 0.00000 8.07835404e-01 -7.47410055e-01 -5.80706809e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0533 -1.8997 -1.4760 3.1629 -92.7560 -89.6728 -95.3810 -0.1952 2.3890 6.1711 -0.1527 2.9304 -2.7777 -0.1952 2.3890 6.1711 -33.0554 -11.8523 5.8982 -13.2849 3.4727 -8.1588 -7.6133 -4.2524 0.6268 -18.9951 -5813.8337 -690.3849 -435.5014 -77.2934 99.6828 -19.5556 6.3505 31.4831 -9.3097 -1102.3023 -1093.7906 -163.3592 44.4272 11.7308 -3.7786 0 -652.8997106 8.747E-9 4.951E-6 -0.1135352,2.1786919,-2.0651566,-0.1450916,1.7761393,4.5880483 C01 [X(C14H18N2)] 0.8078354 -0.7474101 -0.5807068 @ -0.000003715 0.000008056 0.000010971 -0.000001724 0.000015947 -0.000003400 -0.000000731 -0.000013673 -0.000009375 0.000002710 -0.000002891 -0.000005403 -0.000000988 0.000001905 -0.000000755 -0.000010033 -0.000007895 0.000002003 0.000004628 -0.000002020 0.000004233 0.000005260 -0.000006194 0.000001615 -0.000000051 0.000003444 -0.000008872 -0.000007086 -0.000007292 0.000008655 -0.000002803 -0.000015677 0.000010977 0.000004299 0.000010457 -0.000009720 0.000005512 -0.000001819 -0.000000710 0.000005867 0.000005200 -0.000005386 -0.000003029 0.000006986 -0.000000584 -0.000007095 0.000001061 -0.000005103 0.000004731 -0.000000288 0.000002009 -0.000000081 0.000000326 0.000005260 -0.000003231 0.000001345 0.000003780 -0.000003208 0.000000224 0.000001687 -0.000000967 -0.000000508 0.000001419 0.000002536 -0.000000855 0.000000474 0.000000448 -0.000002207 0.000002563 -0.000000593 -0.000000905 0.000002555 0.000000475 -0.000001278 0.000002737 0.000003406 0.000001564 0.000001909 0.000005714 0.000000843 -0.000001006 -0.000002442 0.000001839 0.000001254 0.000001310 -0.000004161 -0.000003306 0.000002712 0.000001410 -0.000000105 -0.000000250 0.000000023 -0.000003953 -0.000000741 0.000001794 0.000000547 -0.000000627 0.000002029 -0.000005386 -0.000000211 0.000003213 -0.000001582 196.16319999999996 AuxInfo=1/0/N:7,16,15,5,6,14,13,3,4,10,8,12,9,11,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,12.3,13.3,14.3/rA:34NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s2s8;s9;s2;s10s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000286530 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.16319999999996 0 1 AuxInfo=1/0/N:7,16,15,5,6,14,13,3,4,10,8,12,9,11,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,12.3,13.3,14.3/rA:34NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s2s8;s9;s2;s10s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23764.inp" -scrdir="/scratch/" chk=000286530-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 000286530 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000562 0.000095 0.084269 0.029753 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.685928e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1038.1365509388 196 456 196 58 58 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 34 34 34 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 0 196.16319999999996 AuxInfo=1/0/N:7,16,15,5,6,14,13,3,4,10,8,12,9,11,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,12.3,13.3,14.3/rA:34NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s2s8;s9;s2;s10s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.717883 0.000000 1.485024 4.018711 0.000000 1.484311 4.961061 2.457708 0.000000 2.493185 5.459755 1.541642 2.933440 0.000000 2.491971 6.206877 2.934035 1.541451 2.535069 0.000000 2.941983 6.441649 2.542701 2.541354 1.546330 1.546460 0.000000 1.479030 2.536847 2.466815 2.457720 3.825127 3.818343 4.354613 0.000000 2.487175 1.408640 3.048091 3.794307 4.389943 4.952265 5.303161 1.509587 0.000000 3.108104 2.277122 3.574064 4.475283 4.590858 5.341929 5.659425 2.639347 1.394905 0.000000 4.723826 1.400532 4.913595 6.077320 6.206410 7.189733 7.358363 3.724876 2.296769 2.326070 0.000000 4.451603 2.284683 4.703489 5.852570 5.756288 6.754221 6.955828 3.783616 2.295706 1.448699 1.442926 0.000000 6.094778 2.554222 6.176994 7.437128 7.468532 8.570425 8.671717 5.048902 3.681588 3.679236 1.411583 2.503150 0.000000 5.706144 3.619751 5.873312 7.107791 6.742721 7.871319 8.018701 5.167327 3.701875 2.643195 2.463579 1.420691 2.884981 0.000000 7.030674 3.767699 7.077263 8.428782 8.220744 9.442753 9.513424 6.123880 4.656234 4.254727 2.411681 2.837595 1.410516 2.470340 0.000000 6.866364 4.176295 6.947225 8.285908 7.903425 9.135658 9.224734 6.171430 4.663119 3.854227 2.797868 2.438607 2.470765 1.408818 1.426862 0.000000 2.109692 3.443059 1.104524 3.399794 2.185852 3.929266 3.503595 2.644164 2.630678 2.960198 4.118105 3.880161 5.320962 4.976485 6.135003 5.989398 0.000000 2.155216 4.234155 1.123970 2.751870 2.186403 3.361224 2.833725 2.784286 3.540049 4.351142 5.280123 5.353327 6.438480 6.590801 7.471146 7.535576 1.797329 0.000000 2.161777 5.184419 2.759181 1.123922 3.362105 2.182525 2.829793 2.785483 4.236469 5.157173 6.432253 6.437956 7.716206 7.766253 8.825627 8.846176 3.754043 2.575453 0.000000 2.112841 5.136105 3.403351 1.106767 3.931702 2.184387 3.502958 2.633721 3.961335 4.605956 6.237068 5.988644 7.598478 7.228292 8.577640 8.416740 4.210527 3.748888 1.796847 0.000000 2.765225 5.602480 2.166230 3.352656 1.107075 2.823777 2.183145 4.096797 4.427519 4.293546 6.159921 5.464184 7.442628 6.294220 8.037815 7.535932 2.476808 3.093595 4.053081 4.166798 0.000000 3.443491 5.952647 2.175505 3.929194 1.106975 3.503484 2.196751 4.632564 5.054757 5.240979 6.620479 6.238337 7.774370 7.144796 8.488796 8.209757 2.527491 2.485324 4.169478 4.973668 1.786989 0.000000 3.443067 7.102021 3.931448 2.176224 3.503896 1.107139 2.197302 4.624330 5.881736 6.348235 8.154448 7.771103 9.531377 8.911218 10.449285 10.173871 4.972657 4.170947 2.480334 2.523785 3.846132 4.358964 0.000000 2.760877 6.363720 3.348602 2.166472 2.820681 1.107121 2.182034 4.087271 5.008463 5.121571 7.191947 6.551164 8.595765 7.541838 9.338149 8.875233 4.159023 4.048562 3.091081 2.477567 2.658435 3.843643 1.788007 0.000000 3.374718 6.670094 2.833051 2.830301 2.181630 2.181526 1.110243 4.609806 5.678810 6.249135 7.700358 7.490933 8.958535 8.635644 9.905643 9.761758 3.845986 2.666541 2.660530 3.843394 3.095100 2.498317 2.499526 3.094322 0.000000 3.937508 7.432600 3.506893 3.505106 2.195335 2.194091 1.106427 5.389108 6.258395 6.460660 8.265796 7.747509 9.577438 8.706518 10.336044 9.946772 4.351539 3.849505 3.843686 4.349528 2.506597 2.561819 2.559394 2.505223 1.781356 0.000000 2.095203 3.104011 3.396690 2.557868 4.587573 3.985626 4.862375 1.109079 2.151507 3.101131 4.234089 4.248117 5.527848 5.582395 6.578488 6.600083 3.684862 3.725037 2.949805 2.245902 4.771311 5.503803 4.629376 4.162732 5.154110 5.857279 0.000000 2.170255 2.624258 2.735803 2.848431 4.200950 4.277659 4.650829 1.126037 2.156448 3.488550 3.987721 4.400994 5.154196 5.818445 6.380628 6.656051 2.964300 2.580167 2.715470 3.144295 4.713602 4.853199 4.968967 4.782911 4.638548 5.744783 1.786294 0.000000 4.085487 1.018151 4.334976 5.164596 5.853232 6.510257 6.725142 2.798572 2.157468 3.253342 2.158070 3.270881 2.920709 4.550733 4.284771 4.937012 3.888626 4.289523 5.171714 5.352724 6.164046 6.295525 7.322818 6.817750 6.792284 7.769925 3.325832 2.464210 0.000000 3.018989 3.322619 3.568225 4.271546 4.263359 4.882465 5.263960 3.006625 2.203170 1.087950 3.385460 2.282720 4.695246 3.108637 5.109667 4.469445 3.104466 4.530889 5.133886 4.371025 3.745328 5.001808 5.895194 4.465508 6.011811 5.941142 3.347096 4.021183 4.260648 0.000000 6.581685 2.901321 6.631354 7.847095 8.008480 9.070534 9.153935 5.426967 4.230857 4.518792 2.195751 3.501058 1.096111 3.981082 2.185545 3.466944 5.837571 6.718230 7.981088 8.016730 8.112830 8.273271 9.982983 9.208631 9.320688 10.111289 5.894879 5.312264 2.880988 5.581061 0.000000 5.942931 4.474867 6.132279 7.296280 6.787026 7.883238 8.044420 5.625035 4.266721 2.987320 3.465343 2.190188 3.980725 1.095793 3.463729 2.180079 5.281211 6.978723 8.071947 7.395763 6.174918 7.210890 8.924391 7.413627 8.773994 8.620935 5.989900 6.411688 5.455770 3.065322 5.076806 0.000000 8.079950 4.699687 8.081334 9.471381 9.234159 10.507306 10.544795 7.134454 5.693490 5.348823 3.410304 3.933219 2.170662 3.453364 1.095839 2.184690 7.124119 8.413185 9.822217 9.622417 9.075121 9.447163 11.510059 10.424510 10.900396 11.371232 7.580777 7.311129 5.078751 6.202534 2.511900 4.356053 0.000000 7.830991 5.271170 7.883580 9.250497 8.738013 10.023267 10.088230 7.207978 5.705231 4.789705 3.893533 3.434052 3.451876 2.171877 2.181070 1.095893 6.905882 8.515431 9.856987 9.372802 8.289247 9.007305 11.072271 9.693194 10.673226 10.748757 7.615712 7.731172 6.028356 5.268277 4.357638 2.508514 2.497824 0.000000 C14H18N2 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 0 196.16319999999996 AuxInfo=1/0/N:7,16,15,5,6,14,13,3,4,10,8,12,9,11,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,12.3,13.3,14.3/rA:34NNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s2s8;s9;s2;s10s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5688137 0.2227056 0.2125911 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= 8778 NPrTT= 44346 LenC2= 7864 LenP2D= 25948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.94D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 34 MxSgA2= 34. 1 Closed 1 0 1 -652.611791690930 -652.673189775523 -0.061398084594 -652.848302072044 -0.175112296521 -652.856631888347 -0.008329816302 -652.898456949633 -0.041825061287 -652.899550683639 -0.001093734006 -652.899622347741 -0.000071664103 -652.899648155292 -0.000025807551 -652.899649751331 -0.000001596039 -652.899779030767 -0.000129279435 -652.899779382979 -0.000000352213 -652.899779297871 0.000000085108 -652.899779428278 -0.000000130407 -652.899779430342 -0.000000002064 -652.899779430494 -0.000000000152 -652.899779430526 -0.000000000032 -652.899779430517 0.000000000009 -652.899779431 17 6.494637289029e+02 -3.592702591415e+03 1.252202532142e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 402653184 MDV= 216146168 LenX= 216146168 LenY= 216107311 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203067. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.00D-15 1.00D-09 XBig12= 3.94D+02 1.14D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.00D-15 1.00D-09 XBig12= 9.58D+01 1.86D+00. 102 vectors produced by pass 2 Test12= 8.00D-15 1.00D-09 XBig12= 4.31D-01 7.67D-02. 102 vectors produced by pass 3 Test12= 8.00D-15 1.00D-09 XBig12= 1.05D-04 8.07D-04. 54 vectors produced by pass 4 Test12= 8.00D-15 1.00D-09 XBig12= 1.57D-08 1.09D-05. 3 vectors produced by pass 5 Test12= 8.00D-15 1.00D-09 XBig12= 1.24D-12 8.80D-08. 2 vectors produced by pass 6 Test12= 8.00D-15 1.00D-09 XBig12= 6.74D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 467 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.289 15.212 145.350 14.085 -15.284 114.042 375.765 44.728 290.247 32.934 -57.445 203.011 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1909.400S 2018-04-24T18:33:26.000+02:00 -14.03599 -13.98873 -9.93328 -9.93315 -9.92891 -9.91632 -9.91057 -9.89790 -9.89500 -9.89212 -9.89111 -9.88898 -9.88889 -9.88804 -9.88678 -9.87948 -0.89115 -0.84212 -0.75353 -0.72205 -0.70132 -0.67628 -0.66918 -0.65186 -0.61427 -0.56211 -0.55781 -0.54372 -0.51891 -0.51464 -0.48688 -0.47263 -0.44016 -0.42742 -0.41612 -0.40441 -0.39568 -0.38758 -0.37896 -0.37522 -0.36852 -0.36333 -0.35426 -0.34872 -0.33967 -0.33581 -0.32044 -0.30370 -0.29907 -0.28756 -0.28360 -0.27846 -0.27082 -0.26881 -0.23788 -0.19046 -0.17243 -0.16495 -0.03550 -0.00216 0.02746 0.05673 0.08313 0.09434 0.10418 0.10641 0.10963 0.11888 0.12411 0.12627 0.12744 0.13706 0.14139 0.14637 0.15030 0.15547 0.16182 0.16496 0.17544 0.17833 0.18844 0.20218 0.20287 0.20354 0.20551 0.20757 0.21630 0.21890 0.22674 0.23141 0.23820 0.24757 0.25939 0.26667 0.28559 0.28731 0.29360 0.29892 0.30573 0.31614 0.32850 0.33021 0.33810 0.34702 0.34752 0.35511 0.36261 0.36547 0.37705 0.38161 0.38425 0.39030 0.39922 0.40497 0.40962 0.41241 0.42080 0.43145 0.44075 0.44391 0.44566 0.46311 0.46989 0.47361 0.49076 0.49394 0.51378 0.52304 0.53450 0.55280 0.56814 0.59215 0.59252 0.60871 0.62292 0.63133 0.64611 0.69022 0.71744 0.74100 0.76880 0.79084 0.80786 0.82479 0.84286 0.84611 0.85474 0.91271 0.92173 0.93055 0.93752 0.95913 0.96891 0.97840 0.99202 1.00219 1.01732 1.03565 1.04458 1.06947 1.08972 1.10488 1.11242 1.13570 1.14936 1.15503 1.16402 1.17156 1.19273 1.20120 1.21554 1.24102 1.30000 1.35852 1.37078 1.42050 1.46266 1.46594 1.50825 1.58170 22.33882 22.47315 22.51788 22.55042 22.58603 22.58980 22.60290 22.64623 22.65388 22.67420 22.67846 22.69034 22.75535 22.79678 31.52289 31.54768 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.062472 -0.487406 -0.365585 -0.352674 -0.396998 -0.392049 -0.400806 -0.487663 0.399786 -0.545403 0.201205 0.297557 -0.369661 -0.433146 -0.222948 -0.251984 0.239970 0.167652 0.164659 0.211006 0.209176 0.193368 0.191102 0.206569 0.188587 0.214890 0.234453 0.175802 0.296024 0.276967 0.227023 0.236494 0.218668 0.217838 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C C C C C C C C C C C -0.062472 -0.191382 0.042037 0.022991 0.005546 0.005621 0.002671 -0.077408 0.399786 -0.268435 0.201205 0.297557 -0.142639 -0.196652 -0.004280 -0.034146 0.00000 -8.01878871e-01 -8.44777696e-01 4.38037136e-01 2.34289195e+02 1.52119089e+01 1.45349575e+02 1.40851231e+01 -1.52838691e+01 1.14042466e+02 -0.0007 -0.0003 -0.0002 3.6849 6.9837 13.9480 24.8927 48.1549 56.5004 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0820 48.0635 56.3531 136.0901 144.2467 226.2162 244.4967 246.8542 282.4361 297.1499 310.6654 382.5795 414.8417 432.7431 445.1900 461.7770 515.0576 536.5215 569.6916 576.3706 603.0986 630.0472 700.9827 745.4587 754.7178 760.3514 806.4786 808.4820 824.5277 852.2868 854.8632 856.1334 879.3087 905.7365 929.4561 959.8010 968.5905 975.7264 983.8977 1000.3446 1012.3386 1048.1496 1081.4927 1108.8941 1112.6450 1122.9074 1135.2334 1153.4610 1158.5909 1164.0983 1190.3735 1215.5908 1229.7535 1253.2713 1264.4861 1270.9393 1290.0670 1296.7968 1320.7751 1331.6178 1340.7093 1344.2585 1349.4316 1365.9309 1377.1972 1410.6336 1421.1057 1451.9044 1457.1135 1459.9142 1463.6142 1466.2054 1470.2146 1479.6800 1482.4628 1560.5163 1593.1946 1630.8207 2786.1521 2811.2302 2826.2612 2966.0613 2980.0052 2985.1392 2987.7105 3018.0923 3033.5647 3041.8303 3046.4164 3055.4728 3121.2759 3129.6415 3143.8251 3161.2347 3225.7249 3598.6096 3.9288 4.3691 3.0709 3.3789 4.1892 2.5561 2.8458 3.0762 2.8619 2.6141 2.9918 1.7296 3.5376 2.9272 2.9166 2.8002 1.2411 3.3041 2.3718 3.4645 6.6051 3.2443 4.6019 1.2541 3.4037 3.8343 1.4734 3.0145 1.3623 1.9463 1.9057 1.5010 4.7527 2.3420 1.3871 1.2873 1.3016 3.6351 1.9932 2.5418 2.2249 2.1022 1.3729 2.2477 1.6652 2.5514 1.4567 1.2922 2.2020 1.1358 1.3057 1.6646 1.8894 1.3805 1.2665 1.3999 1.6964 1.9579 1.7701 1.3210 1.4031 1.5253 1.4956 1.5261 1.8619 2.3414 2.4617 1.0920 1.1480 1.0880 3.7259 1.1212 1.0903 1.1129 2.9606 6.2572 5.6671 7.1773 1.0714 1.0714 1.0694 1.0628 1.0838 1.0620 1.0612 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