Gaussian 09 GINC-KIMIK2062 CBGUSER 000104179 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.1778999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,3,4,8,2,6,7,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3/rA:34NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s5s6;s2;s6;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s2;s3;s3;s4;s4;s5;s9;s10;s1;s1;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19024.inp" -scrdir="/scratch/" chk=000104179.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104179 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 5 26 27 3 6 8 18 4 19 20 5 21 22 7 23 7 9 10 11 12 13 24 14 25 15 28 16 29 14 30 31 17 32 17 33 34 1.4668 1.0186 1.0193 1.5421 1.5265 1.5239 1.1008 1.5235 1.0974 1.0977 1.534 1.0983 1.0971 1.5153 1.0975 1.4103 1.4086 1.4073 1.3908 1.391 1.395 1.0877 1.3931 1.0877 1.3949 1.0862 1.3948 1.0864 1.3893 1.086 1.0859 1.3948 1.086 1.395 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 26 3 3 3 6 6 8 2 2 2 4 4 19 3 3 3 5 5 21 1 1 1 4 4 7 2 2 7 5 5 6 2 2 11 6 6 13 7 7 14 8 8 15 8 8 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 26 27 27 6 8 18 8 18 18 4 19 20 19 20 20 5 21 22 21 22 22 4 7 23 7 23 23 7 9 9 6 10 10 11 12 12 13 24 24 14 25 25 15 28 28 16 29 29 14 30 30 13 31 31 17 32 32 17 33 33 16 34 34 110.3552 109.6393 106.0653 114.0933 108.9503 106.8881 114.1945 104.2587 107.934 111.2327 110.9198 109.5479 109.7547 109.4948 105.7372 111.4242 109.0416 109.883 109.4729 110.5996 106.2738 110.4519 111.462 107.6185 111.5312 107.1977 108.3831 121.7336 119.5277 118.6048 121.9323 118.5842 119.482 119.7238 119.7119 120.5644 121.1868 120.5976 118.212 120.9448 120.1509 118.9032 119.7267 121.845 118.4118 119.7165 120.9496 119.3338 119.9489 119.9746 120.0751 119.7877 120.0652 120.1446 119.9916 120.0227 119.9848 119.9998 120.0093 119.9909 120.0012 120.0007 119.9981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 27 27 27 6 6 6 8 8 8 18 18 18 3 3 8 8 18 18 3 3 6 6 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 4 4 23 23 2 2 9 9 2 2 7 7 5 5 6 6 2 2 12 12 2 2 11 11 6 6 24 24 7 7 25 25 8 8 28 28 8 8 29 29 9 9 30 30 11 11 32 32 12 12 33 33 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 4 7 23 4 7 23 4 19 20 4 19 20 4 19 20 7 9 7 9 7 9 11 12 11 12 11 12 5 21 22 5 21 22 5 21 22 1 7 23 1 7 23 1 7 23 6 10 6 10 6 10 5 10 5 10 13 24 13 24 14 25 14 25 15 28 15 28 16 29 16 29 14 30 14 30 13 31 13 31 17 32 17 32 17 33 17 33 10 31 10 31 16 34 16 34 15 34 15 34 62.7583 -61.8174 179.4714 -53.7157 -178.2915 62.9973 39.4269 -83.0336 160.6167 168.3455 45.885 -70.4647 -75.2643 162.2751 45.9254 -10.7987 173.4668 -137.0206 47.2448 105.4319 -70.3027 -90.0212 90.0049 38.8412 -141.1327 154.2595 -25.7144 -60.9041 60.0441 176.152 62.2267 -176.8252 -60.7173 177.8751 -61.1768 54.9312 -73.2709 51.2653 169.7554 166.0336 -69.4302 49.0598 49.2621 173.7983 -67.7117 101.6888 -77.863 -22.2793 158.1689 -140.058 40.3903 2.2503 -178.2018 178.023 -2.4292 178.1901 -1.116 2.322 -176.9842 -179.3029 0.306 1.1341 -179.257 -179.9716 1.5346 0.002 -178.4917 179.9827 -0.1464 0.009 179.8799 -0.8573 179.5705 178.4649 -1.1073 0.3587 179.7805 -179.255 0.1668 -0.0056 -179.6575 178.5397 -1.1123 -0.0165 179.9476 -179.8895 0.0746 -0.5045 -179.9258 179.0672 -0.3541 -0.0019 -179.9025 179.6502 -0.2504 0.013 179.9136 -179.9512 -0.0506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9316 NPrTT= 47379 LenC2= 8664 LenP2D= 29133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.01D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00378 0.00621 0.00771 0.01011 0.01269 0.01546 0.01812 0.02019 0.02059 0.02087 0.02106 0.02117 0.02157 0.02160 0.02165 0.02175 0.02179 0.02183 0.02193 0.02207 0.02232 0.02256 0.02990 0.02998 0.04124 0.04683 0.04807 0.05078 0.05546 0.05924 0.06372 0.06581 0.07859 0.07924 0.08080 0.10598 0.14026 0.15319 0.15758 0.15966 0.15999 0.16000 0.16000 0.16000 0.16004 0.16011 0.16059 0.16061 0.16321 0.17838 0.19475 0.21987 0.22002 0.22007 0.22614 0.22846 0.23428 0.24119 0.24760 0.27365 0.28636 0.29036 0.29599 0.30419 0.31037 0.33614 0.33673 0.33914 0.33971 0.34045 0.34222 0.34926 0.35091 0.35136 0.35243 0.35264 0.35271 0.35277 0.35286 0.35401 0.35485 0.40023 0.41316 0.42251 0.42700 0.43658 0.44329 0.44716 0.45696 0.46109 0.46292 0.46307 0.46998 0.47023 0.49509 RFO step: Lambda=-2.11667942D-08. 1 2 0.00031430 0.00000006 0.00000009 0.00000008 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 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 2.80700 1.93722 1.93869 2.93785 2.90954 2.89305 2.10167 2.90724 2.09638 2.08943 2.93836 2.09765 2.09251 2.89778 2.09599 2.69120 2.68643 2.68082 2.68351 2.67800 2.66175 2.07144 2.66111 2.07132 2.66697 2.07265 2.67278 2.07429 2.67601 2.07114 2.07076 2.67484 2.07148 2.67038 2.07127 2.07086 1.99143 1.98997 1.96201 1.94251 1.92477 1.86057 1.99262 1.86614 1.86996 1.92527 1.90981 1.90675 1.91745 1.94295 1.86035 1.93583 1.90602 1.93548 1.91214 1.90361 1.86951 2.00438 1.89897 1.84856 1.94264 1.88199 1.88122 2.12975 2.08251 2.07022 2.14091 2.05737 2.08490 2.11328 2.10312 2.06554 2.12068 2.07490 2.08755 2.11915 2.06185 2.10211 2.10948 2.08334 2.09018 2.11254 2.08170 2.08894 2.08942 2.09429 2.09946 2.08165 2.09985 2.10168 2.09885 2.09154 2.09279 2.09548 2.09244 2.09526 2.08447 2.09919 2.09952 1.26855 -0.92169 -2.93990 -1.01859 3.07435 1.05614 0.84704 -1.26435 2.98819 3.07711 0.96572 -1.06493 -1.18184 2.98995 0.95930 -0.30159 2.88107 -2.49447 0.68820 1.72387 -1.37665 -1.29886 1.78815 0.90332 -2.29286 2.96599 -0.23020 -1.14381 0.96522 3.02142 0.96301 3.07204 -1.15494 3.01959 -1.15457 0.90164 -1.34540 0.82194 2.88185 2.83237 -1.28347 0.77644 0.79118 2.95852 -1.26475 1.95426 -1.18529 -0.27152 2.87211 -2.33190 0.81173 0.01479 -3.12887 3.11559 -0.02807 3.11470 -0.03867 0.01277 -3.14059 -3.11913 0.03462 0.02444 -3.10500 3.08666 -0.07518 -0.00149 3.11986 -3.08668 0.05708 0.00179 -3.13763 0.00703 -3.13988 -3.12270 0.01357 -0.00451 3.13504 3.12465 -0.01899 -0.00077 3.13755 -3.12203 0.01628 0.00015 -3.13825 3.13957 0.00117 -0.01124 3.13240 3.13569 -0.00386 0.00273 3.13919 -3.13558 0.00088 -0.00243 -3.13888 3.13597 -0.00049 0.00007 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00004 0.00000 0.00012 0.00008 -0.00002 0.00004 -0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00004 -0.00002 0.00008 0.00001 0.00012 0.00001 -0.00010 -0.00005 -0.00015 2.80731 1.93728 1.93875 2.93782 2.90954 2.89298 2.10167 2.90723 2.09641 2.08939 2.93822 2.09766 2.09248 2.89775 2.09596 2.69122 2.68644 2.68080 2.68352 2.67801 2.66173 2.07144 2.66109 2.07132 2.66694 2.07266 2.67277 2.07429 2.67601 2.07113 2.07076 2.67484 2.07147 2.67036 2.07127 2.07085 1.99116 1.98965 1.96183 1.94239 1.92480 1.86059 1.99263 1.86618 1.87000 1.92525 1.90979 1.90681 1.91740 1.94299 1.86034 1.93577 1.90605 1.93548 1.91206 1.90372 1.86951 2.00438 1.89893 1.84833 1.94270 1.88210 1.88132 2.12976 2.08250 2.07022 2.14087 2.05741 2.08490 2.11329 2.10312 2.06553 2.12067 2.07486 2.08760 2.11916 2.06185 2.10211 2.10949 2.08328 2.09024 2.11255 2.08167 2.08896 2.08942 2.09432 2.09944 2.08166 2.09984 2.10168 2.09886 2.09153 2.09278 2.09548 2.09243 2.09527 2.08446 2.09918 2.09953 1.26792 -0.92238 -2.94056 -1.01839 3.07449 1.05632 0.84736 -1.26395 2.98858 3.07737 0.96606 -1.06460 -1.18151 2.99036 0.95970 -0.30190 2.88086 -2.49472 0.68805 1.72355 -1.37687 -1.29835 1.78863 0.90369 -2.29251 2.96643 -0.22977 -1.14396 0.96495 3.02118 0.96280 3.07171 -1.15525 3.01936 -1.15491 0.90131 -1.34548 0.82186 2.88200 2.83235 -1.28349 0.77664 0.79114 2.95848 -1.26457 1.95435 -1.18522 -0.27145 2.87216 -2.33206 0.81155 0.01491 -3.12873 3.11561 -0.02803 3.11460 -0.03878 0.01277 -3.14061 -3.11917 0.03469 0.02437 -3.10496 3.08660 -0.07532 -0.00153 3.11973 -3.08663 0.05715 0.00183 -3.13758 0.00702 -3.13990 -3.12270 0.01357 -0.00445 3.13504 3.12460 -0.01909 -0.00073 3.13755 -3.12191 0.01636 0.00014 -3.13821 3.13953 0.00119 -0.01126 3.13243 3.13568 -0.00381 0.00271 3.13928 -3.13556 0.00100 -0.00242 -3.13898 3.13592 -0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000007 0.001687 0.000314 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.988964e-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 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 5 26 27 3 6 8 18 4 19 20 5 21 22 7 23 7 9 10 11 12 13 24 14 25 15 28 16 29 14 30 31 17 32 17 33 34 1.4854 1.0251 1.0259 1.5546 1.5397 1.5309 1.1122 1.5384 1.1094 1.1057 1.5549 1.11 1.1073 1.5334 1.1091 1.4241 1.4216 1.4186 1.4201 1.4171 1.4085 1.0962 1.4082 1.0961 1.4113 1.0968 1.4144 1.0977 1.4161 1.096 1.0958 1.4155 1.0962 1.4131 1.0961 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 26 3 3 3 6 6 8 2 2 2 4 4 19 3 3 3 5 5 21 1 1 1 4 4 7 2 2 7 5 5 6 2 2 11 6 6 13 7 7 14 8 8 15 8 8 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 26 27 27 6 8 18 8 18 18 4 19 20 19 20 20 5 21 22 21 22 22 4 7 23 7 23 23 7 9 9 6 10 10 11 12 12 13 24 24 14 25 25 15 28 28 16 29 29 14 30 30 13 31 31 17 32 32 17 33 33 16 34 34 114.1003 114.0171 112.4147 111.2975 110.2812 106.6028 114.1689 106.9222 107.141 110.3099 109.424 109.2485 109.8617 111.323 106.5903 110.9147 109.2071 110.8947 109.5575 109.0688 107.1151 114.8425 108.8031 105.9149 111.3048 107.8302 107.786 122.0259 119.3188 118.6146 122.6654 117.8783 119.4562 121.0818 120.4997 118.347 121.5058 118.8831 119.6077 121.4186 118.1355 120.4423 120.8645 119.3666 119.7588 121.0398 119.2728 119.6873 119.715 119.9941 120.2902 119.2698 120.3125 120.4176 120.2552 119.8362 119.9083 120.0621 119.888 120.0496 119.4312 120.2748 120.2934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 27 27 27 6 6 6 8 8 8 18 18 18 3 3 8 8 18 18 3 3 6 6 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 4 4 23 23 2 2 9 9 2 2 7 7 5 5 6 6 2 2 12 12 2 2 11 11 6 6 24 24 7 7 25 25 8 8 28 28 8 8 29 29 9 9 30 30 11 11 32 32 12 12 33 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 4 7 23 4 7 23 4 19 20 4 19 20 4 19 20 7 9 7 9 7 9 11 12 11 12 11 12 5 21 22 5 21 22 5 21 22 1 7 23 1 7 23 1 7 23 6 10 6 10 6 10 5 10 5 10 13 24 13 24 14 25 14 25 15 28 15 28 16 29 16 29 14 30 14 30 13 31 13 31 17 32 17 32 17 33 17 33 10 31 10 31 16 34 16 34 15 34 15 72.6826 -52.8091 -168.4439 -58.361 176.1472 60.5125 48.5319 -72.4419 171.2105 176.3054 55.3316 -61.0161 -67.7147 171.3115 54.9639 -17.28 165.0731 -142.9224 39.4308 98.7706 -78.8762 -74.419 102.4533 51.7562 -131.3715 169.9384 -13.1892 -65.5358 55.3028 173.1147 55.1764 176.015 -66.1731 173.0097 -66.1517 51.6602 -77.0858 47.0936 165.1181 162.283 -73.5376 44.4868 45.3311 169.5105 -72.465 111.9711 -67.9119 -15.557 164.56 -133.6081 46.5089 0.8476 -179.2711 178.5104 -1.6083 178.4594 -2.2153 0.7319 -179.9428 -178.713 1.9838 1.4001 -177.9031 176.8528 -4.3073 -0.0852 178.7547 -176.8537 3.2706 0.1028 -179.7729 0.4027 -179.9021 -178.9178 0.7774 -0.2582 179.6246 179.0291 -1.0882 -0.044 179.7681 -178.8794 0.9327 0.0089 -179.8082 179.884 0.067 -0.6441 179.4733 179.6617 -0.2209 0.1567 179.8624 -179.6553 0.0505 -0.1391 -179.8448 179.6777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1778999999999 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.83092 0.84757 0.77867 1.06297 1.01270 0.98450 0.30422 0.26248 0.26675 1.17423 0.81391 0.71896 0.64980 0.87064 0.87251 0.91738 0.04725 0.06586 0.16953 1.17425 0.81414 0.72193 0.62862 0.88728 0.86925 0.92036 0.11469 0.12882 0.22430 1.17426 0.81413 0.72321 0.62992 0.86888 0.89893 0.91104 0.04433 0.21428 0.21258 1.17429 0.81402 0.72653 0.63881 0.93477 0.88453 0.80087 0.21818 0.11003 0.04567 1.17435 0.81373 0.74890 0.45112 0.89746 0.91902 0.78215 -0.06793 -0.08154 0.17116 1.17433 0.81377 0.75210 0.43595 0.90736 0.90868 0.79183 -0.13164 -0.10778 0.14197 1.17436 0.81385 0.75698 0.37278 0.91137 0.79282 0.90098 -0.15437 0.12258 -0.20961 1.17433 0.81397 0.75149 0.53442 0.92731 0.92512 0.78620 0.17691 0.04051 0.24735 1.17435 0.81396 0.75444 0.54396 0.92638 0.92948 0.77487 0.20937 0.05081 0.23032 1.17433 0.81396 0.75158 0.53156 0.94214 0.79328 0.90849 0.13761 0.19936 0.14521 1.17433 0.81401 0.75071 0.53855 0.92838 0.80124 0.91497 0.06618 0.24669 0.23854 1.17437 0.81410 0.75424 0.51809 0.90784 0.94412 0.77912 -0.01001 0.15924 0.21726 1.17436 0.81411 0.75369 0.51988 0.91747 0.93429 0.78174 0.08356 0.05666 0.22260 1.17438 0.81409 0.75533 0.51549 0.92378 0.78697 0.91524 -0.03671 0.23478 0.16384 1.17438 0.81410 0.75510 0.51242 0.93711 0.78526 0.90345 0.11138 0.19896 0.04677 1.17437 0.81413 0.75445 0.52220 0.93830 0.79202 0.89727 0.11806 0.21192 0.03181 0.51734 0.25174 0.51911 0.26827 0.51866 0.25049 0.51773 0.27591 0.51902 0.26025 0.52325 0.23366 0.52023 0.22245 0.51988 0.22645 0.50993 0.23519 0.51199 0.23814 0.51973 0.21558 0.52167 0.23457 0.52128 0.24641 0.52115 0.24781 0.52115 0.24808 0.52117 0.24967 0.52070 0.24734 0.9279 -1.3275 -0.8793 1.8429 -97.9636 -92.7864 -100.5210 1.8392 1.9318 1.8864 -0.8732 4.3039 -3.4307 1.8392 1.9318 1.8864 31.2896 9.1210 -5.1125 -24.7055 14.4697 -11.1780 28.0032 0.5134 4.4003 4.4048 -3346.2723 -1338.2204 -540.2274 -21.3673 26.1399 -13.5303 -47.2317 39.5993 15.7369 -823.3993 -719.6505 -330.4624 58.9664 -13.7400 1.3863 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 0 206.1778999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,3,4,8,2,6,7,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3/rA:34NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s5s6;s2;s6;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s2;s3;s3;s4;s4;s5;s9;s10;s1;s1;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.996446 0.000000 3.234061 1.554642 0.000000 2.562198 2.538515 1.538446 0.000000 1.485398 3.068350 2.548029 1.554912 0.000000 3.522651 1.539663 2.554654 2.899913 2.595554 0.000000 2.454826 2.593115 2.897064 2.549864 1.533439 1.424124 0.000000 5.071782 1.530937 2.531930 3.890981 4.422882 2.577688 3.825677 0.000000 4.696139 2.556375 3.866068 4.309728 3.878773 1.421596 2.447085 3.001200 0.000000 3.063034 3.884268 4.306504 3.847114 2.529496 2.455127 1.418631 4.965929 2.802817 0.000000 5.121977 2.570025 3.241810 4.612047 4.853876 3.116896 4.196919 1.420052 3.342526 5.153583 0.000000 6.370860 2.560133 3.487737 4.829598 5.602360 3.745541 5.053610 1.417136 3.969926 6.193951 2.436358 0.000000 5.047120 3.865860 5.012042 5.182006 4.372063 2.469359 2.840182 4.372857 1.408538 2.436858 4.502298 5.352901 0.000000 4.368238 4.392394 5.193017 4.998600 3.843678 2.853445 2.465423 5.200533 2.442678 1.408201 5.295167 6.332373 1.416084 0.000000 6.426972 3.869041 4.495524 5.941794 6.250027 4.473392 5.589047 2.462639 4.470105 6.469959 1.411302 2.817161 5.549456 6.467867 0.000000 7.465802 3.866188 4.679699 6.115899 6.852223 4.936602 6.262848 2.464908 4.961136 7.330841 2.820946 1.414376 6.263918 7.346227 2.442561 0.000000 7.494387 4.382794 5.096700 6.592898 7.132185 5.236726 6.491954 2.852991 5.175252 7.454483 2.451194 2.449435 6.354163 7.410258 1.415464 1.413104 0.000000 4.721610 1.112157 2.154504 2.800384 3.548918 2.145761 3.136670 2.141094 2.951371 4.366442 3.445489 2.596035 4.235784 4.818339 4.601682 4.007668 4.831306 0.000000 2.901631 2.189672 1.109355 2.181095 2.751441 2.900193 3.113627 2.733271 4.131525 4.409784 2.926013 3.866283 5.184886 5.300645 4.125194 4.842293 4.952455 3.075485 0.000000 4.167750 2.184670 1.105677 2.196909 3.516842 3.499932 3.966667 2.775006 4.712752 5.383630 3.618067 3.323920 5.954149 6.237764 4.658744 4.436721 5.006209 2.439676 1.775847 0.000000 3.478864 2.730200 2.173155 1.110029 2.192140 3.121531 2.908029 4.174319 4.412608 4.122540 5.147911 4.890690 5.286965 5.172553 6.461436 6.261341 6.942750 2.536312 3.093597 2.569587 0.000000 2.717365 3.508039 2.192736 1.107311 2.183783 3.967692 3.492333 4.715137 5.386425 4.688212 5.345237 5.589492 6.225293 5.936502 6.603356 6.806130 7.251012 3.761367 2.573730 2.502662 1.783748 0.000000 2.083303 3.937480 3.476321 2.168897 1.109149 3.357625 2.149585 5.381756 4.510729 2.700764 5.907310 6.482363 4.796965 4.056337 7.312613 7.788956 8.153862 4.195362 3.807007 4.335472 2.401751 2.575875 0.000000 5.590341 2.732276 4.219518 4.933054 4.764617 2.174372 3.437627 2.671881 1.096160 3.898926 3.061688 3.344709 2.170526 3.434816 3.952764 4.179502 4.442769 2.993733 4.514215 4.881751 4.975160 6.003822 5.453977 0.000000 2.922047 4.753897 4.904616 4.178779 2.681182 3.437309 2.163433 5.908709 3.898625 1.096095 6.055230 7.165184 3.436154 2.179121 7.380282 8.320482 8.419208 5.226945 4.942901 5.975206 4.495842 4.829195 2.529844 4.994651 0.000000 1.025133 3.810534 3.099691 2.936010 2.121526 3.423565 2.663124 4.616925 4.514181 3.332204 4.425655 5.967586 4.948838 4.450134 5.650747 6.930651 6.800664 4.712602 2.456969 4.032109 3.957213 3.159493 2.974060 5.312877 3.399325 0.000000 1.025908 4.701515 3.670439 2.831278 2.121170 4.429556 3.383237 5.781992 5.669402 3.990010 5.865299 7.015427 6.054292 5.335949 7.127989 8.105871 8.159190 5.354436 3.332942 4.428822 3.743174 2.567193 2.429627 6.536653 3.695059 1.704530 0.000000 4.375546 2.772428 3.235039 4.404307 4.339269 2.881325 3.676396 2.178788 3.189724 4.500629 1.096800 3.431324 4.133507 4.708045 2.175169 3.917609 3.442723 3.816653 2.676282 3.865175 5.094549 5.110105 5.407828 3.231081 5.318322 3.591510 5.162599 0.000000 6.682796 2.755446 3.655126 4.795664 5.721818 4.002087 5.258283 2.175860 4.292145 6.429205 3.432053 1.097666 5.668015 6.613876 3.914818 2.177876 3.441595 2.329948 4.298263 3.350534 4.616188 5.547633 6.473630 3.708860 7.379842 6.433753 7.277136 4.339530 0.000000 6.109305 4.730637 5.987177 6.244022 5.467946 3.457958 3.936129 5.010648 2.174551 3.433854 5.057205 5.837386 1.095999 2.184520 5.907449 6.591924 6.627969 5.030621 6.148780 6.878186 6.303644 7.299817 5.867272 2.498043 4.349074 5.962692 7.122586 4.771735 6.168734 0.000000 5.090644 5.488182 6.254874 5.970918 4.706825 3.949222 3.456183 6.262071 3.438804 2.177493 6.276638 7.379764 2.185719 1.095801 7.384998 8.347914 8.355235 5.891209 6.320488 7.311380 6.132123 6.856810 4.768386 4.343819 2.516693 5.213136 6.010768 5.638908 7.664967 2.523689 0.000000 6.768828 4.743915 5.254288 6.649686 6.803077 5.155407 6.138465 3.452291 5.084940 6.886703 2.175490 3.913322 5.986881 6.834289 1.096178 3.436988 2.180009 5.572641 4.700130 5.489254 7.275858 7.257522 7.883624 4.646854 7.738370 5.893906 7.460720 2.501120 5.010979 6.278971 7.665004 0.000000 8.453372 4.737624 5.530797 6.922342 7.764229 5.857456 7.201242 3.453704 5.837556 8.278353 3.916994 2.178724 7.130050 8.262351 3.438217 1.096071 2.179316 4.683195 5.788904 5.149388 6.954922 7.581015 8.654843 4.986049 9.279384 7.959888 9.062440 5.013633 2.504194 7.391151 9.256056 4.346105 0.000000 8.496305 5.478555 6.150300 7.660374 8.198814 6.302767 7.551978 3.948837 6.158274 8.470826 3.444762 3.444232 7.269477 8.361932 2.183673 2.181745 1.095850 5.905516 5.950821 6.005882 8.022342 8.280857 9.231741 5.375022 9.434663 7.755866 9.145199 4.347890 4.348273 7.447220 9.266239 2.514505 2.514740 0.000000 0.7912609 0.3297132 0.2712059 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= 202 202 202 202 202 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47379 LenC2= 8637 LenP2D= 28927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.18D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -673.422321605512 -673.528562280812 -0.106240675300 -673.711693611013 -0.183131330200 -673.714397548513 -0.002703937500 -673.718277363849 -0.003879815336 -673.718528197563 -0.000250833714 -673.718554212884 -0.000026015321 -673.718556173048 -0.000001960164 -673.718567346358 -0.000011173310 -673.718567452976 -0.000000106617 -673.718567558377 -0.000000105402 -673.718567682372 -0.000000123995 -673.718567692539 -0.000000010167 -673.718567692825 -0.000000000286 -673.718567692871 -0.000000000046 -673.718567692868 0.000000000003 -673.718567693 16 6.710383514206e+02 -3.865712497987e+03 1.370479369595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.65048059e-01 -5.22277772e-01 -3.45947793e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004311017 0.001939204 0.013424763 0.001808786 0.000237510 -0.001322395 -0.002387426 -0.002214822 -0.002460060 0.000818876 0.000472956 -0.011478143 0.002135473 -0.006012098 -0.009129785 0.002761886 -0.005877232 -0.000059318 -0.003419377 -0.003458488 0.004947671 -0.027826724 -0.000462522 -0.012561711 0.005288368 0.002278002 -0.002542720 -0.004549031 -0.003360048 0.000613479 0.002066942 0.002186619 0.015699323 0.007555048 -0.003053627 -0.007159456 0.009323747 0.009466499 -0.004591177 -0.014128367 0.004039144 0.005141596 0.000701082 0.003212647 0.010041693 0.010182980 -0.002662457 -0.006256529 0.012989942 0.003837271 0.004352920 0.003085964 -0.002207681 -0.007126418 0.002588300 0.001462558 0.007393671 0.005107477 -0.001909631 -0.002211488 -0.000853744 0.000990628 -0.008184050 -0.003092089 -0.006049644 0.002866963 -0.007361462 0.000591813 0.000737983 0.006796646 -0.000941138 -0.000654288 -0.003889079 -0.004717255 0.002325133 0.008208836 0.007868372 0.006938584 -0.008382725 -0.010045014 0.002911153 -0.007552625 0.001603049 -0.000134266 -0.002780065 -0.002254548 -0.006454289 0.001581692 0.006550194 -0.001297873 -0.005181823 0.004374372 0.001556589 0.000766966 0.002883348 0.006216868 0.005698946 -0.000829585 -0.003699942 0.006247595 0.002061606 0.002155521 0.027826724 0.006257204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -673.730016265721 -673.730039354482 -0.000023088761 -673.730039258066 0.000000096416 -673.730039497427 -0.000000239361 -673.730039507682 -0.000000010255 -673.730039511612 -0.000000003931 -673.730039511647 -0.000000000035 -673.730039511662 -0.000000000015 -673.730039511651 0.000000000011 -673.730039512 9 6.700942867948e+02 -3.833002525822e+03 1.354775604264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.969856 -9.929264 -9.911594 -9.910609 -9.907598 -9.904432 -9.903821 -9.903264 -9.903253 -9.902005 -9.900228 -9.897088 -9.896085 -9.893709 -9.892868 -9.892764 -9.890015 -0.808414 -0.779882 -0.764391 -0.730013 -0.688479 -0.671354 -0.664966 -0.663035 -0.627367 -0.569075 -0.545883 -0.543815 -0.538979 -0.516768 -0.483968 -0.461015 -0.454228 -0.429627 -0.418184 -0.415198 -0.403323 -0.398074 -0.381141 -0.376321 -0.373882 -0.369839 -0.353306 -0.346773 -0.340322 -0.332094 -0.317751 -0.314369 -0.302178 -0.299305 -0.298083 -0.288755 -0.271076 -0.269430 -0.224215 -0.220188 -0.214079 -0.205657 -0.173526 -0.039122 -0.035359 -0.028505 -0.027257 0.066693 0.084255 0.092255 0.095207 0.106456 0.111437 0.120729 0.121546 0.130976 0.137222 0.140237 0.142344 0.143483 0.150904 0.151562 0.161759 0.169606 0.170704 0.176518 0.181241 0.198313 0.200317 0.207175 0.218799 0.223163 0.229646 0.238872 0.246027 0.251629 0.255897 0.262837 0.270510 0.279443 0.291164 0.296167 0.302099 0.306548 0.316650 0.328456 0.334860 0.340585 0.345007 0.349146 0.359669 0.364092 0.368075 0.372840 0.373883 0.385758 0.393477 0.396596 0.402932 0.406583 0.414954 0.417068 0.430393 0.432780 0.440338 0.441446 0.450957 0.454688 0.468899 0.473469 0.488335 0.502837 0.507356 0.515026 0.528391 0.539237 0.560960 0.570243 0.576354 0.583814 0.597342 0.604615 0.623521 0.626872 0.642497 0.647237 0.655381 0.671889 0.689115 0.707863 0.728210 0.741269 0.771802 0.789463 0.810503 0.850633 0.868009 0.899172 0.912833 0.923807 0.925661 0.941786 0.945015 0.957502 0.967038 0.993675 1.004440 1.032163 1.041603 1.052766 1.060337 1.067943 1.105655 1.119431 1.135474 1.152727 1.176735 1.197397 1.210845 1.219165 1.247051 1.270574 1.293444 1.336634 1.370931 1.424891 1.439305 1.493860 1.508548 1.558513 22.305622 22.398741 22.535499 22.560093 22.568378 22.590531 22.597382 22.642565 22.665995 22.684454 22.687125 22.704289 22.726779 22.746916 22.783343 22.807660 31.490180 22.049192 15.959345 15.955004 15.956453 15.954247 15.955818 15.955645 15.956324 15.953884 15.954760 15.954382 15.955589 15.955755 15.957203 15.953771 15.954438 15.956882 1.619083 1.503453 1.542876 1.444055 1.574998 1.600321 1.604518 1.613495 1.583080 1.495268 1.411557 1.423995 1.441705 1.421110 1.408528 1.011972 1.076484 1.209948 1.184938 1.239947 1.320544 1.276077 1.289524 1.287667 1.236338 1.190747 1.226402 1.248534 1.318084 1.275893 1.083693 1.205701 1.162334 1.382753 1.260898 1.215734 1.469702 1.441549 1.127297 1.192601 1.191514 1.230749 1.662781 1.340292 1.436368 1.396033 1.468670 1.198465 1.250170 1.268523 1.552022 1.163487 1.272714 1.284651 1.252871 1.179672 1.182919 1.175370 1.253522 1.182407 1.216005 1.212027 1.227705 1.333437 1.267663 1.365231 1.351846 1.445878 1.468136 1.367853 1.305302 1.182252 1.280811 1.385447 1.223427 1.156754 1.210288 1.333645 1.301153 1.278957 1.429919 1.426498 1.495562 1.406941 1.570579 1.678259 1.530464 1.600286 1.629631 1.797390 1.583790 1.723843 1.647568 1.694149 1.546775 1.688380 1.772645 2.222994 2.110431 1.630500 1.899914 2.020532 1.830796 2.032022 2.200259 2.009225 2.026996 1.706808 2.050365 1.950725 2.071316 2.241266 2.056054 1.970511 1.939527 2.091860 1.895881 2.275126 2.015856 1.982649 2.065165 1.985753 2.600280 2.582613 2.813012 2.653205 1.969166 2.082911 2.003367 2.582324 2.273210 2.619468 2.312434 2.251193 2.296392 2.447071 2.320776 2.804537 2.929320 2.873045 3.007965 2.900803 2.886020 2.961404 2.948081 3.007109 2.884466 2.980555 2.736367 3.071285 3.062647 3.090571 2.860434 2.658813 2.739796 2.659440 2.602030 2.698959 2.668371 2.662779 2.770484 2.830972 3.084976 2.774341 2.789881 3.241296 2.918943 2.913432 2.989938 3.218806 57.410359 57.406805 57.415557 57.406078 57.411137 57.409816 57.403469 57.402541 57.399274 57.395141 57.380699 57.400692 57.400991 57.390713 57.382928 57.385677 80.073470 6.700942867948D+02 PT2449.500S 2017-07-28T22:37:39.000+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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.510185 -0.300089 -0.483645 -0.491564 -0.347711 0.191579 0.313426 0.518252 -0.377621 -0.407960 -0.397521 -0.473588 -0.258351 -0.258356 -0.247175 -0.238928 -0.254558 0.230920 0.212626 0.230849 0.206359 0.220730 0.243094 0.257320 0.253669 0.254883 0.249868 0.264687 0.243755 0.232302 0.231044 0.230769 0.229154 0.231962 0.00000 -9.90443 -9.90382 -9.90326 -9.90325 -9.90200 -9.90023 -9.89709 -9.89608 -9.89371 -9.89287 -9.89276 -9.89002 -0.80841 -0.77988 -0.76439 -0.73001 -0.68848 -0.67135 -0.66497 -0.66303 -0.62737 -0.56908 -0.54588 -0.54382 -0.53898 -0.51677 -0.48397 -0.46101 -0.45423 -0.42963 -0.41818 -0.41520 -0.40332 -0.39807 -0.38114 -0.37632 -0.37388 -0.36984 -0.35331 -0.34677 -0.34032 -0.33209 -0.31775 -0.31437 -0.30218 -0.29931 -0.29808 -0.28876 -0.27108 -0.26943 -0.22422 -0.22019 -0.21408 -0.20566 -0.17353 -0.03912 -0.03536 -0.02851 -0.02726 0.06669 0.08425 0.09226 0.09521 0.10646 0.11144 0.12073 0.12155 0.13098 0.13722 0.14024 0.14234 0.14348 0.15090 0.15156 0.16176 0.16961 0.17070 0.17652 0.18124 0.19831 0.20032 0.20717 0.21880 0.22316 0.22965 0.23887 0.24603 0.25163 0.25590 0.26284 0.27051 0.27944 0.29116 0.29617 0.30210 0.30655 0.31665 0.32846 0.33486 0.34059 0.34501 0.34915 0.35967 0.36409 0.36808 0.37284 0.37388 0.38576 0.39348 0.39660 0.40293 0.40658 0.41495 0.41707 0.43039 0.43278 0.44034 0.44145 0.45096 0.45469 0.46890 0.47347 0.48834 0.50284 0.50736 0.51503 0.52839 0.53924 0.56096 0.57024 0.57635 0.58381 0.59734 0.60462 0.62352 0.62687 0.64250 0.64724 0.65538 0.67189 0.68911 0.70786 0.72821 0.74127 0.77180 0.78946 0.81050 0.85063 0.86801 0.89917 0.91283 0.92381 0.92566 0.94179 0.94502 0.95750 0.96704 0.99367 1.00444 1.03216 1.04160 1.05277 1.06034 1.06794 1.10566 1.11943 1.13547 1.15273 1.17673 1.19740 1.21085 1.21916 1.24705 1.27057 1.29344 1.33663 1.37093 1.42489 1.43930 1.49386 1.50855 1.55851 22.30562 22.39874 22.53550 22.56009 22.56838 22.59053 22.59738 22.64257 22.66599 22.68445 22.68712 22.70429 22.72678 22.74692 22.78334 22.80766 31.49018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.96986 -9.92926 -9.91159 -9.91061 -9.90760 -9.90443 -9.90382 -9.90326 -9.90325 -9.90200 -9.90023 -9.89709 -9.89608 -9.89371 -9.89287 -9.89276 -9.89002 -0.80841 -0.77988 -0.76439 -0.73001 -0.68848 -0.67135 -0.66497 -0.66303 -0.62737 -0.56908 -0.54588 -0.54382 -0.53898 -0.51677 -0.48397 -0.46101 -0.45423 -0.42963 -0.41818 -0.41520 -0.40332 -0.39807 -0.38114 -0.37632 -0.37388 -0.36984 -0.35331 -0.34677 -0.34032 -0.33209 -0.31775 -0.31437 -0.30218 -0.29931 -0.29808 -0.28876 -0.27108 -0.26943 -0.22422 -0.22019 -0.21408 -0.20566 -0.17353 -0.03912 -0.03536 -0.02851 -0.02726 0.06669 0.08425 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6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.15933 0.83113 0.83468 0.76143 1.11394 1.03718 0.92032 0.40779 0.30306 0.20086 1.17428 0.81392 0.71777 0.66837 0.86173 0.86861 0.91061 0.04188 0.07608 0.18999 1.17429 0.81417 0.72204 0.64218 0.88342 0.86550 0.90799 0.12776 0.13554 0.19188 1.17431 0.81415 0.72242 0.64251 0.86031 0.89335 0.90305 0.04153 0.20873 0.19490 1.17436 0.81404 0.72675 0.63598 0.92087 0.87484 0.79166 0.18666 0.10480 0.04637 1.17440 0.81377 0.74801 0.47644 0.89222 0.91292 0.77357 -0.06970 -0.08817 0.18345 1.17438 0.81381 0.75065 0.46006 0.90295 0.90082 0.78337 -0.13800 -0.09431 0.17811 1.17442 0.81390 0.75522 0.40968 0.89899 0.77367 0.90185 -0.14273 0.16307 -0.25964 1.17437 0.81399 0.75128 0.55319 0.92906 0.91754 0.77331 0.16218 0.04586 0.24841 1.17439 0.81399 0.75419 0.55131 0.92363 0.92263 0.76721 0.20503 0.02386 0.23041 1.17438 0.81400 0.75120 0.54565 0.92861 0.77737 0.90969 0.12101 0.22159 0.13714 1.17439 0.81403 0.75085 0.56170 0.91290 0.78068 0.91953 0.07449 0.25010 0.22622 1.17441 0.81413 0.75376 0.53603 0.90154 0.93697 0.76796 -0.01273 0.15278 0.22985 1.17440 0.81414 0.75293 0.53631 0.91031 0.92578 0.77221 0.08239 0.05742 0.23400 1.17442 0.81413 0.75461 0.53174 0.91023 0.77082 0.92337 -0.02459 0.23933 0.14622 1.17442 0.81414 0.75469 0.52502 0.92267 0.76918 0.91145 0.10103 0.22065 0.03443 1.17442 0.81417 0.75417 0.53968 0.92727 0.77500 0.90084 0.12134 0.23293 0.01064 0.51314 0.25772 0.51351 0.28360 0.51492 0.25749 0.51264 0.28891 0.51412 0.27288 0.51803 0.25053 0.51580 0.23332 0.51512 0.22858 0.50090 0.22923 0.50358 0.23821 0.51569 0.23992 0.51667 0.25069 0.51654 0.25756 0.51640 0.25803 0.51635 0.25990 0.51638 0.25982 0.51600 0.25695 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.569714 -0.323235 -0.464779 -0.455268 -0.276334 0.183096 0.268160 0.511580 -0.369188 -0.366652 -0.380632 -0.464886 -0.254697 -0.259909 -0.240263 -0.227680 -0.250461 0.229147 0.202884 0.227588 0.198453 0.212999 0.231436 0.250879 0.256306 0.269866 0.258205 0.244393 0.232645 0.225898 0.225572 0.223751 0.223796 0.227043 0.00000 2.75764053e-01 -5.25415737e-01 -6.35919916e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7009 -1.3355 -0.1616 1.5169 -98.1148 -94.4501 -97.8751 3.7744 0.0454 0.6688 -1.3015 2.3632 -1.0618 3.7744 0.0454 0.6688 34.8590 11.8240 8.2487 -30.4911 15.0124 -6.9769 21.9006 -3.9788 6.9616 6.3075 -3584.8087 -1342.9668 -514.3264 -27.0263 46.5895 -51.7290 -30.9917 35.4000 15.2399 -850.7349 -731.4456 -333.8830 42.7104 -14.9582 3.9760 0 -673.7300395 4.453E-9 1.738E-5 -0.9676068,1.756997,-0.7893902,2.8061701,0.033718,0.4972176 C01 [X(C16H17N1)] 0.2757641 -0.5254157 -0.063592 @ -0.000040278 0.000007895 0.000074226 0.000027562 0.000023487 -0.000007154 -0.000000896 -0.000010237 -0.000016502 -0.000021067 -0.000000585 0.000035138 0.000050911 0.000009444 -0.000108735 0.000003575 -0.000023618 0.000006849 -0.000008794 -0.000000151 0.000010556 -0.000028154 -0.000006414 -0.000000523 -0.000010920 0.000024521 0.000002378 -0.000000039 0.000012511 -0.000005968 0.000016598 0.000000740 0.000011735 0.000015152 -0.000002881 -0.000004365 0.000014431 -0.000005854 -0.000005111 0.000001755 -0.000008909 0.000005545 -0.000006013 -0.000011155 -0.000008740 -0.000005504 -0.000009363 0.000004149 0.000000931 0.000005682 -0.000005369 -0.000004774 -0.000003098 0.000000591 -0.000003185 0.000003706 0.000011411 -0.000010601 0.000006220 0.000009285 -0.000007138 0.000004192 -0.000003680 0.000004147 0.000011069 -0.000009265 -0.000000644 -0.000002087 0.000017313 0.000003173 -0.000006199 -0.000000214 0.000003217 0.000002391 0.000002261 0.000012098 -0.000000868 -0.000002465 0.000000656 -0.000009230 -0.000009169 -0.000003095 0.000000060 -0.000006206 -0.000004076 0.000000622 0.000002085 -0.000000833 -0.000001228 0.000002408 0.000003774 0.000001649 -0.000000802 0.000001753 -0.000001949 -0.000002443 -0.000002055 -0.000000965 -0.000000334 -0.000001666 -0.000009397 0.000001114 206.1778999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,3,4,8,2,6,7,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3/rA:34NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s5s6;s2;s6;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s2;s3;s3;s4;s4;s5;s9;s10;s1;s1;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000104179 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,3,4,8,2,6,7,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3/rA:34NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s5s6;s2;s6;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s2;s3;s3;s4;s4;s5;s9;s10;s1;s1;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6620.inp" -scrdir="/scratch/" chk=000104179-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 000104179 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000510 0.000083 0.032174 0.009489 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.721513e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1134.4025984919 204 476 204 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 206.1778999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,3,4,8,2,6,7,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3/rA:34NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s5s6;s2;s6;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s2;s3;s3;s4;s4;s5;s9;s10;s1;s1;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.996446 0.000000 3.234061 1.554643 0.000000 2.562197 2.538515 1.538446 0.000000 1.485397 3.068350 2.548030 1.554912 0.000000 3.522651 1.539663 2.554654 2.899913 2.595554 0.000000 2.454825 2.593115 2.897064 2.549864 1.533439 1.424123 0.000000 5.071782 1.530938 2.531930 3.890981 4.422883 2.577689 3.825676 0.000000 4.696139 2.556375 3.866069 4.309728 3.878773 1.421597 2.447084 3.001200 0.000000 3.063034 3.884268 4.306504 3.847114 2.529495 2.455126 1.418631 4.965929 2.802817 0.000000 5.121977 2.570025 3.241810 4.612047 4.853877 3.116896 4.196918 1.420052 3.342526 5.153583 0.000000 6.370860 2.560133 3.487736 4.829598 5.602361 3.745541 5.053609 1.417136 3.969926 6.193950 2.436359 0.000000 5.047119 3.865860 5.012042 5.182006 4.372063 2.469359 2.840182 4.372857 1.408538 2.436858 4.502298 5.352901 0.000000 4.368238 4.392394 5.193017 4.998600 3.843678 2.853445 2.465423 5.200533 2.442677 1.408202 5.295167 6.332373 1.416084 0.000000 6.426972 3.869041 4.495525 5.941794 6.250027 4.473392 5.589047 2.462638 4.470105 6.469959 1.411302 2.817162 5.549456 6.467867 0.000000 7.465802 3.866188 4.679699 6.115900 6.852223 4.936602 6.262848 2.464908 4.961136 7.330841 2.820946 1.414377 6.263918 7.346226 2.442562 0.000000 7.494387 4.382794 5.096700 6.592898 7.132185 5.236726 6.491953 2.852990 5.175252 7.454483 2.451194 2.449435 6.354163 7.410258 1.415464 1.413104 0.000000 4.721610 1.112158 2.154504 2.800384 3.548919 2.145761 3.136670 2.141095 2.951371 4.366442 3.445489 2.596035 4.235784 4.818339 4.601682 4.007669 4.831306 0.000000 2.901631 2.189672 1.109354 2.181095 2.751441 2.900193 3.113626 2.733271 4.131525 4.409783 2.926012 3.866283 5.184886 5.300645 4.125194 4.842293 4.952455 3.075485 0.000000 4.167750 2.184670 1.105677 2.196909 3.516843 3.499931 3.966666 2.775005 4.712752 5.383630 3.618066 3.323919 5.954148 6.237764 4.658744 4.436721 5.006209 2.439675 1.775847 0.000000 3.478863 2.730200 2.173155 1.110029 2.192140 3.121531 2.908029 4.174320 4.412608 4.122539 5.147911 4.890690 5.286965 5.172553 6.461437 6.261342 6.942750 2.536312 3.093597 2.569588 0.000000 2.717365 3.508039 2.192736 1.107311 2.183783 3.967692 3.492333 4.715137 5.386425 4.688212 5.345237 5.589492 6.225293 5.936502 6.603356 6.806130 7.251012 3.761367 2.573730 2.502662 1.783748 0.000000 2.083303 3.937481 3.476322 2.168897 1.109149 3.357625 2.149585 5.381756 4.510728 2.700764 5.907310 6.482363 4.796965 4.056337 7.312613 7.788957 8.153862 4.195362 3.807007 4.335473 2.401751 2.575876 0.000000 5.590341 2.732276 4.219518 4.933054 4.764617 2.174373 3.437627 2.671881 1.096160 3.898926 3.061688 3.344709 2.170526 3.434816 3.952764 4.179502 4.442769 2.993734 4.514214 4.881750 4.975160 6.003822 5.453977 0.000000 2.922046 4.753897 4.904616 4.178779 2.681182 3.437308 2.163433 5.908709 3.898625 1.096095 6.055229 7.165184 3.436154 2.179121 7.380281 8.320482 8.419208 5.226945 4.942900 5.975206 4.495842 4.829195 2.529844 4.994651 0.000000 1.025133 3.810534 3.099691 2.936009 2.121526 3.423564 2.663123 4.616925 4.514181 3.332204 4.425655 5.967585 4.948838 4.450134 5.650747 6.930651 6.800664 4.712602 2.456969 4.032109 3.957213 3.159493 2.974060 5.312877 3.399324 0.000000 1.025908 4.701515 3.670440 2.831277 2.121170 4.429555 3.383237 5.781992 5.669402 3.990010 5.865299 7.015427 6.054292 5.335949 7.127989 8.105871 8.159190 5.354436 3.332943 4.428823 3.743174 2.567193 2.429627 6.536653 3.695058 1.704530 0.000000 4.375546 2.772428 3.235039 4.404307 4.339269 2.881326 3.676396 2.178788 3.189725 4.500629 1.096801 3.431325 4.133507 4.708045 2.175169 3.917609 3.442723 3.816654 2.676282 3.865175 5.094550 5.110105 5.407828 3.231081 5.318321 3.591509 5.162599 0.000000 6.682795 2.755446 3.655125 4.795664 5.721819 4.002086 5.258282 2.175860 4.292144 6.429204 3.432053 1.097665 5.668015 6.613876 3.914819 2.177876 3.441595 2.329948 4.298263 3.350533 4.616188 5.547632 6.473630 3.708860 7.379841 6.433753 7.277136 4.339530 0.000000 6.109304 4.730637 5.987177 6.244022 5.467946 3.457959 3.936129 5.010648 2.174551 3.433855 5.057205 5.837386 1.095999 2.184520 5.907448 6.591924 6.627969 5.030621 6.148779 6.878185 6.303644 7.299817 5.867272 2.498043 4.349074 5.962692 7.122585 4.771735 6.168734 0.000000 5.090644 5.488182 6.254874 5.970918 4.706825 3.949222 3.456184 6.262071 3.438804 2.177494 6.276639 7.379765 2.185719 1.095802 7.384998 8.347914 8.355235 5.891209 6.320488 7.311381 6.132123 6.856811 4.768386 4.343820 2.516693 5.213136 6.010768 5.638908 7.664967 2.523689 0.000000 6.768828 4.743915 5.254288 6.649687 6.803078 5.155407 6.138464 3.452290 5.084941 6.886703 2.175490 3.913322 5.986881 6.834289 1.096178 3.436988 2.180009 5.572641 4.700130 5.489254 7.275858 7.257522 7.883624 4.646854 7.738369 5.893906 7.460720 2.501120 5.010978 6.278971 7.665004 0.000000 8.453372 4.737624 5.530797 6.922342 7.764230 5.857456 7.201241 3.453704 5.837556 8.278353 3.916994 2.178724 7.130050 8.262351 3.438218 1.096071 2.179316 4.683195 5.788904 5.149388 6.954922 7.581016 8.654844 4.986048 9.279384 7.959888 9.062440 5.013634 2.504195 7.391151 9.256056 4.346105 0.000000 8.496305 5.478556 6.150300 7.660374 8.198814 6.302767 7.551978 3.948837 6.158275 8.470826 3.444762 3.444233 7.269477 8.361932 2.183674 2.181745 1.095850 5.905516 5.950821 6.005882 8.022342 8.280857 9.231742 5.375022 9.434663 7.755867 9.145200 4.347891 4.348274 7.447221 9.266240 2.514506 2.514739 0.000000 C16H17N 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 0 206.1778999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,3,4,8,2,6,7,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3/rA:34NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s5s6;s2;s6;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s2;s3;s3;s4;s4;s5;s9;s10;s1;s1;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7912610 0.3297132 0.2712059 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47379 LenC2= 8637 LenP2D= 28927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.18D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -673.456417003446 -673.553487106355 -0.097070102909 -673.723344429767 -0.169857323412 -673.725576647008 -0.002232217241 -673.729638260518 -0.004061613511 -673.730010384709 -0.000372124191 -673.730034724596 -0.000024339886 -673.730037670632 -0.000002946036 -673.730051161459 -0.000013490827 -673.730051256777 -0.000000095318 -673.730051358254 -0.000000101477 -673.730051446988 -0.000000088734 -673.730051456961 -0.000000009973 -673.730051457272 -0.000000000311 -673.730051457307 -0.000000000035 -673.730051457297 0.000000000010 -673.730051457 16 6.700943294275e+02 -3.833002913756e+03 1.354775934380e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 402653184 MDV= 183882426 LenX= 183882426 LenY= 183840369 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= 20910 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941947. 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= 20910 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= 8.64D-15 1.00D-09 XBig12= 3.65D+02 8.50D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.64D-15 1.00D-09 XBig12= 6.22D+01 1.18D+00. 102 vectors produced by pass 2 Test12= 8.64D-15 1.00D-09 XBig12= 2.42D-01 5.19D-02. 102 vectors produced by pass 3 Test12= 8.64D-15 1.00D-09 XBig12= 5.58D-05 5.31D-04. 63 vectors produced by pass 4 Test12= 8.64D-15 1.00D-09 XBig12= 1.67D-08 1.43D-05. 4 vectors produced by pass 5 Test12= 8.64D-15 1.00D-09 XBig12= 9.72D-13 5.68D-08. 3 vectors produced by pass 6 Test12= 8.64D-15 1.00D-09 XBig12= 7.98D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 478 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.436 3.937 159.795 -8.948 7.751 132.286 379.252 16.028 280.153 -30.473 24.117 262.826 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2363.700S 2017-07-28T22:48:06.000+02:00 -13.96985 -9.92926 -9.91159 -9.91061 -9.90758 -9.90443 -9.90382 -9.90326 -9.90324 -9.90200 -9.90022 -9.89708 -9.89607 -9.89372 -9.89286 -9.89275 -9.89003 -0.80841 -0.77988 -0.76439 -0.73001 -0.68848 -0.67135 -0.66496 -0.66303 -0.62736 -0.56907 -0.54588 -0.54381 -0.53897 -0.51676 -0.48397 -0.46101 -0.45423 -0.42963 -0.41818 -0.41520 -0.40332 -0.39807 -0.38114 -0.37632 -0.37388 -0.36984 -0.35331 -0.34677 -0.34032 -0.33209 -0.31775 -0.31436 -0.30217 -0.29930 -0.29808 -0.28876 -0.27107 -0.26943 -0.22421 -0.22018 -0.21408 -0.20565 -0.17352 -0.03912 -0.03536 -0.02850 -0.02725 0.06669 0.08426 0.09226 0.09521 0.10646 0.11147 0.12073 0.12155 0.13099 0.13723 0.14024 0.14235 0.14349 0.15091 0.15157 0.16176 0.16961 0.17071 0.17652 0.18123 0.19832 0.20033 0.20719 0.21882 0.22317 0.22965 0.23888 0.24603 0.25164 0.25591 0.26284 0.27052 0.27945 0.29124 0.29621 0.30210 0.30655 0.31668 0.32846 0.33486 0.34058 0.34500 0.34915 0.35967 0.36412 0.36807 0.37285 0.37390 0.38579 0.39348 0.39660 0.40293 0.40657 0.41497 0.41706 0.43040 0.43283 0.44037 0.44144 0.45097 0.45470 0.46889 0.47349 0.48834 0.50284 0.50736 0.51503 0.52839 0.53924 0.56098 0.57024 0.57638 0.58380 0.59731 0.60460 0.62349 0.62686 0.64250 0.64721 0.65536 0.67189 0.68910 0.70787 0.72821 0.74126 0.77176 0.78945 0.81049 0.85064 0.86802 0.89917 0.91283 0.92382 0.92565 0.94178 0.94502 0.95749 0.96705 0.99368 1.00447 1.03217 1.04161 1.05277 1.06034 1.06795 1.10565 1.11945 1.13550 1.15273 1.17675 1.19739 1.21085 1.21917 1.24706 1.27059 1.29344 1.33664 1.37093 1.42491 1.43930 1.49385 1.50855 1.55853 22.30563 22.39875 22.53550 22.56010 22.56838 22.59053 22.59739 22.64256 22.66599 22.68446 22.68712 22.70430 22.72679 22.74692 22.78334 22.80767 31.49018 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.569697 -0.322931 -0.464900 -0.455529 -0.276372 0.183128 0.268200 0.511398 -0.369145 -0.366673 -0.380495 -0.464948 -0.254676 -0.259942 -0.240284 -0.227674 -0.250457 0.229074 0.202944 0.227598 0.198543 0.213069 0.231424 0.250856 0.256296 0.269870 0.258202 0.244391 0.232650 0.225890 0.225581 0.223776 0.223798 0.227034 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C C C C C C C C C C C C C C C C -0.041625 -0.093857 -0.034358 -0.043916 -0.044949 0.183128 0.268200 0.511398 -0.118289 -0.110377 -0.136105 -0.232298 -0.028786 -0.034361 -0.016508 -0.003876 -0.023423 0.00000 2.40713847e-01 -5.41732649e-01 -6.97217149e-02 2.17436432e+02 3.93702194e+00 1.59795447e+02 -8.94797649e+00 7.75108058e+00 1.32285527e+02 -7.4705 -0.0006 -0.0002 0.0004 6.2256 8.6155 31.5830 42.3104 67.0854 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 31.5351 42.2266 67.0688 102.1301 134.9983 200.5816 217.5689 247.3796 253.6259 276.1572 318.3416 375.8325 389.6270 402.7029 408.6075 470.4519 493.9793 521.6759 536.2806 589.6058 597.2793 615.2991 624.0765 655.6646 706.8642 725.8212 749.3487 768.8217 777.4710 790.5104 831.6682 854.6419 881.4806 891.7891 902.1060 927.9169 957.4898 974.1664 976.0927 989.8103 990.4513 993.4712 1018.6775 1027.4669 1040.6936 1063.4308 1078.8746 1086.7256 1112.9166 1139.1006 1160.6479 1171.1069 1174.1977 1184.0341 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