Gaussian 09 GINC-KIMIK2035 CBGUSER 000052156 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:9,10,15,13,14,11,12,4,5,7,8,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:32O1NCCCC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s2s3;s4;s3;s7;s7;s8;s8;s11;s12;s13s14;s4;s4;s5;s5;s7;s2;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27925.inp" -scrdir="/scratch/" chk=000052156.chk nprocshared=4 mem=7GB #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 000052156 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 3 4 4 4 5 5 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 6 5 6 21 4 5 6 8 7 16 17 18 19 9 10 20 11 12 22 23 24 25 26 27 13 28 14 29 15 30 15 31 32 1.2097 1.4536 1.3589 1.0107 1.5221 1.5364 1.534 1.5245 1.5386 1.0984 1.0993 1.0919 1.0921 1.5294 1.5304 1.0974 1.4083 1.4084 1.0917 1.0941 1.0971 1.0867 1.1011 1.0911 1.3948 1.0872 1.3948 1.0855 1.3947 1.086 1.3949 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 4 5 5 6 3 3 3 7 7 16 2 2 2 3 3 18 1 1 2 4 4 4 9 9 10 3 3 11 7 7 7 22 22 23 7 7 7 25 25 26 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 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 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 21 21 5 6 8 6 8 8 7 16 17 16 17 17 3 18 19 18 19 19 2 3 3 9 10 20 10 20 20 11 12 12 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 14 29 29 15 30 30 15 31 31 14 32 32 96.0091 133.7464 130.2422 113.7862 113.7332 110.301 85.8604 119.982 111.1349 113.5881 110.9772 109.7373 109.2956 107.9493 104.8884 87.2788 110.8579 109.0025 119.2972 118.6994 109.109 132.187 136.9627 90.8503 112.3888 109.8432 107.4723 109.7511 108.6345 108.6513 120.9353 120.9364 118.1284 113.8229 111.2651 109.0406 110.0646 105.8501 106.3832 115.1567 106.1391 114.2189 101.7533 114.3454 103.1838 120.9392 120.3839 118.6768 120.9267 121.4124 117.6564 119.9981 120.0113 119.9905 120.0048 120.0224 119.9725 120.0029 120.0012 119.9959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 21 21 21 5 5 21 21 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 5 5 8 8 4 4 5 5 6 6 3 3 3 16 16 16 17 17 17 4 4 4 10 10 10 20 20 20 4 4 4 9 9 9 20 20 20 3 3 12 12 3 3 11 11 8 8 28 28 8 8 29 29 11 11 30 30 12 12 31 31 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 5 5 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 18 19 3 18 19 1 3 1 3 7 16 17 7 16 17 7 16 17 2 18 19 2 18 19 2 18 19 1 2 1 2 1 2 11 12 11 12 11 12 9 10 20 9 10 20 9 10 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 13 28 13 28 14 29 14 29 15 30 15 30 15 31 15 31 14 32 14 32 13 32 13 32 -0.3057 -120.7126 119.1728 -179.7929 59.8002 -60.3144 -179.6306 0.3059 -0.1159 179.8206 74.9738 -161.4137 -45.9517 171.1514 -65.2361 50.2259 -63.2145 60.398 175.86 114.4177 -133.1207 4.1986 0.27 112.7316 -109.949 -111.7915 0.6701 137.9894 65.4428 -114.4882 179.6424 -0.2886 -59.7477 120.3213 -67.0873 112.9144 157.686 -22.3123 60.0041 -119.9942 -57.3683 65.1258 -176.8378 178.1073 -59.3986 58.6378 64.5558 -172.95 -54.9137 70.8283 -54.2201 -171.2529 -51.7178 -176.7663 66.2009 -170.3819 64.5696 -52.4632 -98.1591 150.1142 37.1279 25.8841 -85.8426 161.1711 144.5378 32.8111 -80.1752 -179.9776 0.1408 0.0207 -179.8608 179.986 -0.8069 -0.0124 179.1947 -0.0188 -179.9386 179.8648 -0.055 0.0022 179.7847 -179.2339 0.5487 0.008 -179.9137 179.9278 0.0062 0.0002 179.9219 -179.7825 0.1392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7394 LenP2D= 25381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.26D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00374 0.00447 0.00484 0.00587 0.00756 0.01237 0.01424 0.01538 0.01995 0.02066 0.02084 0.02124 0.02156 0.02158 0.02158 0.02160 0.03069 0.03710 0.03997 0.04473 0.04826 0.04901 0.05134 0.05224 0.05330 0.05517 0.05582 0.05604 0.06544 0.07637 0.08554 0.09522 0.09935 0.10516 0.13187 0.15596 0.15814 0.15924 0.15970 0.15998 0.16000 0.16000 0.16000 0.16003 0.16006 0.16051 0.16115 0.18084 0.18969 0.21991 0.22002 0.22351 0.23535 0.24955 0.26218 0.26328 0.27592 0.28251 0.29380 0.29662 0.29730 0.30065 0.33063 0.33634 0.33852 0.33938 0.33992 0.34180 0.34364 0.34567 0.34657 0.34710 0.34849 0.35140 0.35231 0.35261 0.35270 0.35290 0.35504 0.40909 0.41460 0.41763 0.44869 0.45674 0.45848 0.46453 0.46805 0.47688 0.96557 RFO step: Lambda=-1.45098033D-07. 1 2 3 0.00209284 0.00000216 0.00000000 0.00000136 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.35964 2.81622 2.63025 1.93150 2.94995 2.99758 3.00353 2.88203 2.94782 2.09479 2.09891 2.08356 2.08311 2.92510 2.92853 2.10135 2.68511 2.67982 2.08980 2.09134 2.08995 2.08361 2.09164 2.08979 2.66709 2.07084 2.67139 2.07170 2.67364 2.07097 2.67080 2.07125 2.07068 1.67483 2.30563 2.30273 2.00970 1.89418 2.00485 1.48076 2.03949 1.96299 2.10043 1.86572 1.86059 1.88688 1.88674 1.84889 1.53403 1.97866 1.98335 2.01214 2.00279 1.92635 2.32469 2.36479 1.59337 1.98311 1.99068 1.81786 1.93646 1.86536 1.85713 2.07522 2.13914 2.06879 1.94196 1.94956 1.92629 1.89050 1.87331 1.87937 1.95625 1.92137 1.93873 1.88291 1.87894 1.88306 2.10639 2.08167 2.09486 2.10876 2.09744 2.07691 2.10071 2.08834 2.09411 2.09826 2.08922 2.09571 2.08338 2.10047 2.09931 0.01466 -2.02262 2.04243 -3.12778 1.11813 -1.10001 -3.13048 -0.01462 0.01195 3.12781 1.42437 -2.70052 -0.72912 3.04776 -1.07712 0.89428 -1.02155 1.13675 3.10815 1.87327 -2.40391 -0.13633 -0.01282 1.99319 -2.02242 -1.97822 0.02779 2.29537 1.12459 -1.99024 3.12855 0.01372 -1.11317 2.05519 -1.25715 1.87618 2.59240 -0.55745 0.92107 -2.22878 -0.92583 1.31711 -2.94902 -3.07400 -0.83105 1.18600 1.21508 -2.82515 -0.80811 1.18053 -0.93463 -3.02491 -1.08987 3.07816 0.98788 -3.10761 1.06042 -1.02986 -1.23967 2.94771 0.86306 1.02674 -1.06906 3.12947 3.04958 0.95378 -1.13087 3.12245 -0.04398 -0.01122 3.10554 -3.12126 0.00707 0.01210 3.14043 0.00159 3.13521 -3.11498 0.01864 -0.00335 3.13690 -3.13183 0.00842 0.00735 -3.14062 -3.12624 0.00897 -0.00647 3.14149 3.13646 0.00124 0.00001 -0.00003 0.00000 -0.00002 0.00003 -0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00004 -0.00001 -0.00004 0.00000 0.00007 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 -0.00009 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00000 -0.00002 0.00003 -0.00004 0.00005 -0.00001 0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00003 -0.00007 -0.00006 -0.00001 -0.00017 -0.00002 0.00001 0.00011 -0.00011 -0.00002 -0.00003 -0.00005 0.00001 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-0.00003 0.00004 -0.00060 -0.00070 -0.00053 -0.00056 -0.00066 -0.00049 -0.00062 -0.00072 -0.00056 -0.00085 -0.00088 -0.00092 -0.00086 -0.00089 -0.00092 -0.00088 -0.00091 -0.00095 -0.00196 -0.00197 -0.00214 -0.00199 -0.00201 -0.00218 -0.00207 -0.00208 -0.00226 0.00001 0.00000 -0.00005 -0.00007 -0.00002 -0.00001 0.00005 0.00006 0.00001 0.00006 0.00003 0.00008 0.00000 0.00002 -0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00007 -0.00005 0.00001 -0.00006 -0.00001 0.00008 0.00003 0.00007 -0.00002 0.00031 -0.00005 0.00002 -0.00022 0.00020 -0.00002 -0.00009 0.00004 -0.00012 -0.00007 0.00013 0.00014 -0.00001 0.00000 0.00012 -0.00002 -0.00008 0.00006 -0.00022 -0.00004 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00007 -0.00052 -0.00002 0.00005 0.00024 0.00029 0.00013 -0.00016 0.00001 -0.00021 0.00010 0.00015 0.00000 -0.00016 -0.00004 -0.00025 0.00032 0.00009 0.00003 0.00003 -0.00004 0.00022 -0.00017 -0.00005 0.00008 -0.00014 0.00005 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0.00023 0.00041 0.00024 0.00056 0.00030 0.00013 0.00045 0.00055 -0.00052 0.00063 -0.00044 0.00087 -0.00020 -0.00269 -0.00258 -0.00298 -0.00286 -0.00314 -0.00302 -0.00070 -0.00064 -0.00054 -0.00034 -0.00028 -0.00018 -0.00053 -0.00047 -0.00037 -0.00081 -0.00083 -0.00077 -0.00083 -0.00086 -0.00079 -0.00087 -0.00089 -0.00083 -0.00143 -0.00154 -0.00182 -0.00124 -0.00135 -0.00163 -0.00142 -0.00153 -0.00181 0.00009 0.00011 -0.00002 0.00000 -0.00012 -0.00028 0.00000 -0.00017 0.00000 0.00017 -0.00002 0.00015 0.00005 0.00000 0.00021 0.00016 0.00005 -0.00003 -0.00012 -0.00020 -0.00008 0.00000 -0.00002 0.00005 2.35969 2.81618 2.63026 1.93146 2.95009 2.99751 3.00356 2.88192 2.94792 2.09475 2.09879 2.08355 2.08301 2.92507 2.92874 2.10148 2.68512 2.67981 2.08988 2.09132 2.08985 2.08370 2.09133 2.08975 2.66707 2.07084 2.67136 2.07169 2.67363 2.07096 2.67073 2.07124 2.07065 1.67486 2.30560 2.30273 2.00978 1.89387 2.00475 1.48079 2.03969 1.96305 2.10042 1.86557 1.86065 1.88670 1.88684 1.84908 1.53404 1.97852 1.98318 2.01204 2.00298 1.92650 2.32472 2.36483 1.59332 1.98333 1.99059 1.81781 1.93642 1.86516 1.85728 2.07515 2.13921 2.06879 1.94216 1.94962 1.92612 1.89038 1.87333 1.87939 1.95630 1.92140 1.93891 1.88296 1.87851 1.88318 2.10636 2.08166 2.09490 2.10878 2.09736 2.07696 2.10072 2.08830 2.09413 2.09825 2.08927 2.09567 2.08340 2.10050 2.09927 0.01419 -2.02296 2.04215 -3.12794 1.11810 -1.09998 -3.13104 -0.01416 0.01108 3.12797 1.42413 -2.70113 -0.72954 3.04743 -1.07782 0.89376 -1.02212 1.13581 3.10739 1.87335 -2.40399 -0.13609 -0.01241 1.99343 -2.02185 -1.97792 0.02792 2.29582 1.12514 -1.99076 3.12918 0.01328 -1.11230 2.05498 -1.25984 1.87360 2.58942 -0.56032 0.91794 -2.23181 -0.92654 1.31647 -2.94956 -3.07434 -0.83134 1.18582 1.21455 -2.82563 -0.80847 1.17972 -0.93546 -3.02567 -1.09070 3.07730 0.98708 -3.10848 1.05952 -1.03069 -1.24109 2.94618 0.86124 1.02551 -1.07041 3.12784 3.04817 0.95225 -1.13268 3.12254 -0.04387 -0.01124 3.10554 -3.12138 0.00679 0.01210 3.14026 0.00159 3.13538 -3.11500 0.01879 -0.00330 3.13690 -3.13161 0.00859 0.00740 -3.14065 -3.12636 0.00877 -0.00655 3.14149 3.13644 0.00130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000017 0.009865 0.002093 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.776077e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 3 4 4 4 5 5 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 6 5 6 21 4 5 6 8 7 16 17 18 19 9 10 20 11 12 22 23 24 25 26 27 13 28 14 29 15 30 15 31 32 1.2487 1.4903 1.3919 1.0221 1.561 1.5862 1.5894 1.5251 1.5599 1.1085 1.1107 1.1026 1.1023 1.5479 1.5497 1.112 1.4209 1.4181 1.1059 1.1067 1.106 1.1026 1.1068 1.1059 1.4114 1.0958 1.4136 1.0963 1.4148 1.0959 1.4133 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 5 6 4 4 4 5 5 6 3 3 3 7 7 16 2 2 2 3 3 18 1 1 2 4 4 4 9 9 10 3 3 11 7 7 7 22 22 23 7 7 7 25 25 26 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 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 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 21 21 5 6 8 6 8 8 7 16 17 16 17 17 3 18 19 18 19 19 2 3 3 9 10 20 10 20 20 11 12 12 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 14 29 29 15 30 30 15 31 31 14 32 32 95.9605 132.1029 131.9366 115.1471 108.5284 114.8692 84.8415 116.8542 112.4708 120.3456 106.8978 106.604 108.11 108.1022 105.9334 87.8936 113.3687 113.6378 115.287 114.7514 110.3719 133.1947 135.4923 91.2933 113.6239 114.0577 104.1554 110.9512 106.8775 106.4057 118.9013 122.5639 118.5332 111.2661 111.7016 110.3684 108.3177 107.333 107.6801 112.085 110.0862 111.0809 107.8828 107.6555 107.8916 120.687 119.2708 120.0269 120.8231 120.1746 118.9981 120.3617 119.6529 119.9838 120.2215 119.7033 120.0752 119.3689 120.3483 120.2818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 21 21 21 5 5 21 21 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 5 5 8 8 4 4 5 5 6 6 3 3 3 16 16 16 17 17 17 4 4 4 10 10 10 20 20 20 4 4 4 9 9 9 20 20 20 3 3 12 12 3 3 11 11 8 8 28 28 8 8 29 29 11 11 30 30 12 12 31 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 5 5 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 18 19 3 18 19 1 3 1 3 7 16 17 7 16 17 7 16 17 2 18 19 2 18 19 2 18 19 1 2 1 2 1 2 11 12 11 12 11 12 9 10 20 9 10 20 9 10 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 13 28 13 28 14 29 14 29 15 30 15 30 15 31 15 31 14 32 14 32 13 32 13 0.8398 -115.8875 117.0227 -179.2086 64.0641 -63.0257 -179.3634 -0.8378 0.6848 179.2105 81.6103 -154.7283 -41.7755 174.624 -61.7146 51.2383 -58.5305 65.1308 178.0837 107.3306 -137.7336 -7.811 -0.7344 114.2014 -115.8759 -113.3437 1.5921 131.5147 64.4344 -114.0323 179.2527 0.786 -63.7798 117.7535 -72.0293 107.4972 148.5338 -31.9397 52.7737 -127.6998 -53.0463 75.4651 -168.9666 -176.1272 -47.6158 67.9525 69.6192 -161.8694 -46.3011 67.6394 -53.5503 -173.3144 -62.4449 176.3654 56.6013 -178.0528 60.7574 -59.0066 -71.0277 168.8915 49.4497 58.828 -61.2528 179.3054 174.7282 54.6474 -64.7944 178.9031 -2.52 -0.6427 177.9342 -178.8348 0.4049 0.6934 179.9331 0.0911 179.634 -178.4752 1.0678 -0.1921 179.7312 -179.4406 0.4826 0.4209 -179.9445 -179.1206 0.514 -0.3709 179.9943 179.7061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:9,10,15,13,14,11,12,4,5,7,8,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:32O1NCCCC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s2s3;s4;s3;s7;s7;s8;s8;s11;s12;s13s14;s4;s4;s5;s5;s7;s2;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349014 0.000000 2.555155 2.064364 0.000000 3.294244 3.170477 1.522067 0.000000 3.298970 1.453636 1.536428 2.561969 0.000000 1.209663 1.358937 1.533956 2.559123 2.091259 0.000000 4.773230 4.300534 2.560872 1.538567 3.246568 3.932369 0.000000 3.213813 3.200830 1.524537 2.500215 2.650640 2.522628 3.053957 0.000000 5.466437 4.296623 3.044963 2.549238 2.971716 4.406351 1.529359 3.675134 0.000000 5.265183 5.067906 3.072855 2.511574 4.002187 4.525172 1.530436 2.753909 2.502619 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AuxInfo=1/0/N:9,10,15,13,14,11,12,4,5,7,8,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:32O1NCCCC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s2s3;s4;s3;s7;s7;s8;s8;s11;s12;s13s14;s4;s4;s5;s5;s7;s2;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423981 0.000000 2.629842 2.136198 0.000000 3.270333 3.207150 1.561046 0.000000 3.389744 1.490277 1.586250 2.656606 0.000000 1.248668 1.391866 1.589399 2.557329 2.142198 0.000000 4.805248 4.489387 2.707530 1.559921 3.528427 4.033549 0.000000 3.323114 3.256578 1.525107 2.601013 2.650990 2.589423 3.274938 0.000000 5.647445 4.636999 3.216087 2.600874 3.356830 4.629706 1.547896 3.804635 0.000000 5.446758 5.494826 3.426788 2.608815 4.524063 4.822419 1.549712 3.297512 2.552072 0.000000 3.277287 4.117052 2.537630 3.270081 3.889545 3.072872 4.021739 1.420901 4.904064 3.696630 0.000000 4.618940 4.037644 2.581691 3.622772 3.096796 3.757466 3.837410 1.418102 3.899050 3.665669 2.440278 0.000000 4.542066 5.369229 3.844567 4.559098 5.062785 4.412864 5.040862 2.461263 5.840165 4.347831 1.411363 2.818785 0.000000 5.590677 5.311388 3.876482 4.820609 4.485147 4.917061 4.896684 2.462465 5.027350 4.322557 2.821400 1.413637 2.441431 0.000000 5.566531 5.879702 4.376138 5.208809 5.312320 5.190107 5.419310 2.851653 5.897656 4.630587 2.452003 2.450951 1.414829 1.413328 0.000000 3.040982 3.769484 2.161396 1.108517 3.532872 2.754143 2.176506 2.859886 3.532337 2.744998 3.015250 4.082392 4.280551 5.091155 5.177340 0.000000 3.348043 3.043124 2.159031 1.110694 2.725879 2.660182 2.177998 3.512953 2.908639 3.520202 4.220904 4.510401 5.569205 5.794044 6.243917 1.771564 0.000000 4.112795 2.177172 2.286042 3.532308 1.102571 2.908275 4.172197 2.770310 3.761365 4.949664 4.090155 2.721050 5.040978 4.013177 5.018768 4.391333 3.764681 0.000000 4.120051 2.180237 2.279371 2.747046 1.102336 2.918836 3.337739 3.485488 2.866751 4.581237 4.749736 3.841591 5.944510 5.249718 6.159507 3.775029 2.516815 1.810249 0.000000 5.297859 5.139812 3.563142 2.125623 4.332547 4.662368 1.111986 4.284706 2.152194 2.147450 4.884087 4.941321 5.926177 5.974987 6.411293 2.481258 2.333123 5.094552 3.975800 0.000000 2.933488 1.022104 3.158265 4.152199 2.303942 2.209864 5.429785 4.221449 5.480463 6.498382 5.023977 4.917808 6.231775 6.149274 6.726868 4.687302 3.826725 2.784834 2.784187 6.012709 0.000000 5.599847 4.394502 2.995634 2.934285 2.965012 4.492976 2.204694 3.299008 1.105877 2.835904 4.542234 3.063268 5.357954 4.179772 5.213876 3.892735 3.416038 3.062790 2.691427 3.089918 5.241636 0.000000 5.654812 4.364712 3.428285 2.832246 3.182558 4.599056 2.210797 4.358256 1.106692 3.525414 5.525669 4.554470 6.595701 5.807960 6.722008 3.857774 2.711340 3.705165 2.377347 2.513723 5.071955 1.793605 0.000000 6.699750 5.739142 4.274482 3.550216 4.433875 5.716004 2.193351 4.695488 1.105954 2.775344 5.715070 4.628669 6.510562 5.582131 6.456643 4.354819 3.855194 4.743671 3.895890 2.481748 6.568269 1.781811 1.786431 0.000000 5.447610 5.372948 3.277972 2.981190 4.322906 4.753870 2.214097 2.720175 2.818449 1.102601 3.187094 2.774182 3.629367 3.273577 3.670627 3.209022 4.005850 4.521172 4.559464 3.089184 6.385179 2.654954 3.856537 3.118112 0.000000 6.526924 6.465950 4.451744 3.549454 5.397548 5.878614 2.192008 4.327181 2.809222 1.106848 4.739995 4.488254 5.242959 5.017053 5.372033 3.723211 4.320288 5.771004 5.307985 2.443441 7.451788 3.211231 3.809590 2.576687 1.786154 0.000000 5.240616 5.772184 3.701000 2.802950 5.041002 4.863905 2.203951 3.504173 3.520253 1.105870 3.480599 4.143596 4.092216 4.670249 4.649686 2.480022 3.727461 5.559565 5.215292 2.525804 6.775871 3.844901 4.384007 3.801542 1.782781 1.788896 0.000000 2.643565 4.096133 2.720804 3.193563 4.177235 2.820021 4.194791 2.177719 5.293493 4.024780 1.095841 3.432882 2.177314 3.916969 3.443988 2.634764 4.008525 4.604684 4.991171 4.873371 4.951042 5.124959 5.806793 6.143991 3.792998 5.095034 3.582634 0.000000 5.106243 3.984941 2.810376 3.813959 2.784409 4.059128 3.863987 2.185346 3.491838 3.952472 3.440038 1.096297 3.914951 2.168601 3.436518 4.519992 4.542331 2.184541 3.341599 4.963499 4.792136 2.487441 4.033480 4.193953 3.138547 4.644977 4.653723 4.347178 0.000000 4.955187 6.156067 4.710500 5.294998 6.008605 5.076157 5.820411 3.450090 6.765715 5.036992 2.173347 3.914636 1.095912 3.436377 2.180031 4.820849 6.278618 6.053982 6.897805 6.602928 6.978785 6.366653 7.526599 7.408278 4.432003 5.891842 4.573914 2.501990 5.010827 0.000000 6.594180 6.067455 4.755606 5.688858 5.126839 5.843796 5.591232 3.450884 5.475971 4.991094 3.917434 2.176055 3.437401 1.096056 2.179779 6.059860 6.627752 4.482745 5.806772 6.674640 6.849458 4.525773 6.260559 5.900309 3.900710 5.522508 5.465045 5.012971 2.488227 4.346244 0.000000 6.555941 6.936188 5.471820 6.267256 6.378992 6.248274 6.391333 3.947406 6.848472 5.460577 3.445665 3.444949 2.183809 2.181744 1.095755 6.187300 7.317554 6.020477 7.223222 7.359272 7.754000 6.145449 7.717941 7.317645 4.485968 6.088005 5.433532 4.350018 4.340170 2.516170 2.515139 0.000000 0.6920258 0.5578318 0.4127668 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7356 LenP2D= 25026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.99D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -634.322619270784 -634.331894072991 -0.009274802208 -634.552025810318 -0.220131737327 -634.413487513389 0.138538296930 -634.642040474486 -0.228552961098 -634.661096948539 -0.019056474053 -634.662355395492 -0.001258446953 -634.662473874442 -0.000118478950 -634.662489564405 -0.000015689962 -634.662491239540 -0.000001675135 -634.662689256227 -0.000198016687 -634.662689555733 -0.000000299506 -634.662689526853 0.000000028880 -634.662689757745 -0.000000230893 -634.662689774349 -0.000000016604 -634.662689775559 -0.000000001210 -634.662689775662 -0.000000000103 -634.662689775661 0.000000000001 -634.662689776 18 6.325469602540e+02 -3.538284969351e+03 1.240424866554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.70505327e-01 -1.19576444e+00 9.46739144e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007247822 0.045183481 -0.045595304 0.018033479 0.023529397 0.014027099 -0.026740058 -0.014992257 -0.017891956 0.013340506 -0.007766196 -0.008135451 0.013239408 -0.001145296 0.027819540 0.003399316 -0.018072736 0.014299807 -0.007469059 0.015189031 0.006452821 0.005066908 0.004463880 0.015595385 0.004199043 -0.015950359 -0.004089361 -0.004736536 -0.042934359 -0.017059504 0.010079108 0.004607109 -0.005154063 0.003321144 0.005556478 0.004855944 -0.002831411 0.002626898 -0.006014737 -0.003696586 -0.002074587 0.007087550 -0.014825837 -0.000306884 0.000864456 -0.004770395 0.003085332 -0.003206247 0.008136501 0.003078757 0.000812247 -0.008279925 -0.005684727 0.004576196 -0.001447718 -0.011274363 -0.003018567 0.003739371 -0.002822233 -0.004802374 0.006486769 0.004251122 0.006412168 -0.002427507 0.005869993 0.003985694 0.007332628 0.001476678 0.002731219 -0.001556802 -0.007326094 0.000845631 -0.003082710 0.010916912 0.004072443 -0.001857027 -0.009637050 -0.003653990 -0.003434751 0.008613562 0.002675178 0.005007144 0.002781936 -0.003402638 0.005826554 -0.001767914 0.004114415 -0.002955947 0.002712913 -0.005179889 -0.002941256 -0.002416137 0.005570778 -0.006906532 0.000227711 0.000405508 0.045595304 0.011729651 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -634.694053376461 -634.694092638086 -0.000039261625 -634.694092134284 0.000000503802 -634.694087458777 0.000004675507 -634.694092936118 -0.000005477341 -634.694092979160 -0.000000043043 -634.694093043522 -0.000000064362 -634.694093051155 -0.000000007633 -634.694093051262 -0.000000000107 -634.694093051254 0.000000000008 -634.694093051288 -0.000000000034 -634.694093051 11 6.313941989834e+02 -3.477657313813e+03 1.210808844379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 O 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13252 0.85917 0.97615 0.84757 1.15004 1.13609 1.09337 0.40449 0.32806 0.29553 1.15927 0.83103 0.83397 0.70601 1.08730 0.99683 0.99829 0.33924 0.22399 0.19624 1.17438 0.81377 0.72286 0.65083 0.87583 0.86331 0.83605 -0.02464 0.04741 -0.00833 1.17433 0.81410 0.72404 0.67019 0.90571 0.85573 0.88425 0.20207 0.06163 0.17135 1.17436 0.81415 0.73440 0.66352 0.89962 0.79695 0.91853 0.19481 0.09110 0.15464 1.17463 0.81392 0.79048 0.27154 0.78011 0.85927 0.81589 0.16432 0.13891 0.08105 1.17436 0.81415 0.72456 0.55266 0.87434 0.85067 0.87204 0.04714 0.07918 0.02983 1.17439 0.81388 0.75267 0.43931 0.89123 0.79807 0.89475 -0.18793 0.14583 -0.19088 1.17426 0.81431 0.72395 0.70570 0.91040 0.91300 0.87804 0.22027 0.21820 0.15249 1.17425 0.81430 0.72419 0.70140 0.87190 0.91328 0.91917 0.13897 0.20700 0.24179 1.17438 0.81401 0.75125 0.57081 0.92141 0.79077 0.90348 0.04899 0.21028 0.21018 1.17438 0.81400 0.74945 0.55627 0.92048 0.79863 0.89680 0.08980 0.25055 0.18640 1.17442 0.81412 0.75496 0.53183 0.92213 0.78536 0.89567 0.03551 0.22182 0.10585 1.17441 0.81412 0.75408 0.52859 0.91653 0.78737 0.90022 0.02556 0.21560 0.12719 1.17442 0.81417 0.75457 0.53789 0.93693 0.78530 0.88080 0.14100 0.19517 0.02144 0.51209 0.25972 0.51405 0.28208 0.51634 0.24681 0.51636 0.24378 0.51707 0.29114 0.48789 0.20435 0.51348 0.27050 0.51244 0.28507 0.51082 0.27547 0.51123 0.24204 0.51144 0.28334 0.51132 0.27662 0.51258 0.22226 0.51812 0.26143 0.51596 0.25792 0.51636 0.25915 0.51592 0.25618 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 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.222981 -0.372175 0.048525 -0.463393 -0.442083 0.109875 -0.018921 0.468683 -0.710626 -0.706256 -0.395553 -0.436763 -0.241666 -0.243654 -0.241677 0.228191 0.203865 0.236843 0.239862 0.191792 0.307761 0.216014 0.202496 0.213708 0.246734 0.205222 0.212061 0.265166 0.220445 0.226122 0.224487 0.227895 0.00000 2.68891509e-01 -9.76518497e-01 1.09474171e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6835 -2.4821 2.7826 3.7908 -80.7115 -97.7398 -87.5812 -2.2444 6.3696 5.3661 7.9660 -9.0623 1.0963 -2.2444 6.3696 5.3661 -11.4428 3.9279 5.4228 2.7629 21.4744 16.3980 -6.5974 3.5280 14.7230 25.4187 -1772.7320 -1540.9388 -658.2471 50.5999 61.3706 35.9250 40.5184 40.5579 -16.8358 -573.9331 -415.5958 -383.7814 12.5689 60.8918 10.8812 0 -634.6940931 4.883E-9 3.291E-5 5.9225517,-6.7375968,0.8150451,-1.6686505,4.7356238,3.9895324 C01 [X(C13H17N1O1)] 0.2688915 -0.9765185 1.0947417 @ -0.000015474 0.000015822 -0.000001718 -0.000016244 0.000000199 0.000032682 -0.000068728 0.000045519 0.000143093 0.000077127 0.000019367 -0.000092739 0.000016886 -0.000037488 -0.000033580 0.000037158 -0.000039491 -0.000041309 0.000033650 0.000000349 0.000066168 0.000035392 -0.000047731 -0.000041285 0.000007248 -0.000031353 -0.000021427 -0.000014693 -0.000109529 -0.000043664 -0.000002597 0.000022400 0.000002689 -0.000036226 -0.000000400 0.000002893 0.000002061 0.000008217 0.000010710 -0.000005273 0.000007983 -0.000020046 0.000017385 -0.000021381 0.000000762 -0.000015215 -0.000014115 0.000017165 -0.000041669 0.000000305 0.000013324 0.000000684 0.000024694 -0.000010223 -0.000009865 0.000047926 -0.000000013 0.000047355 -0.000011660 0.000000948 -0.000004416 -0.000011913 -0.000011194 0.000010011 0.000002521 0.000028168 -0.000011901 -0.000002149 0.000013972 -0.000000477 0.000032607 -0.000003690 -0.000028314 0.000012836 -0.000002586 0.000013737 0.000088826 0.000004925 -0.000027174 0.000010069 0.000030033 0.000002363 -0.000003207 -0.000000296 -0.000011864 0.000001554 -0.000022426 0.000006892 -0.000013838 -0.000006770 -0.000007390 0.000005025 -0.000012072 0.000009572 -0.000001964 -0.000002495 186.14519999999993 AuxInfo=1/0/N:9,10,15,13,14,11,12,4,5,7,8,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:32O1NCCCC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s2s3;s4;s3;s7;s7;s8;s8;s11;s12;s13s14;s4;s4;s5;s5;s7;s2;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000052156 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:9,10,15,13,14,11,12,4,5,7,8,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:32O1NCCCC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s2s3;s4;s3;s7;s7;s8;s8;s11;s12;s13s14;s4;s4;s5;s5;s7;s2;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28542.inp" -scrdir="/scratch/" chk=000052156-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052156 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000293 0.000069 0.039300 0.013924 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.406348e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1000.7601468415 184 428 184 55 55 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 32 32 32 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 0 186.14519999999993 AuxInfo=1/0/N:9,10,15,13,14,11,12,4,5,7,8,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:32O1NCCCC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s2s3;s4;s3;s7;s7;s8;s8;s11;s12;s13s14;s4;s4;s5;s5;s7;s2;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423981 0.000000 2.629842 2.136198 0.000000 3.270334 3.207151 1.561045 0.000000 3.389744 1.490278 1.586251 2.656606 0.000000 1.248668 1.391865 1.589400 2.557330 2.142199 0.000000 4.805249 4.489387 2.707530 1.559921 3.528427 4.033550 0.000000 3.323114 3.256579 1.525107 2.601013 2.650991 2.589423 3.274938 0.000000 5.647445 4.636999 3.216086 2.600873 3.356830 4.629706 1.547896 3.804635 0.000000 5.446759 5.494826 3.426788 2.608815 4.524063 4.822419 1.549711 3.297512 2.552072 0.000000 3.277286 4.117052 2.537630 3.270081 3.889545 3.072872 4.021738 1.420901 4.904063 3.696631 0.000000 4.618940 4.037644 2.581691 3.622772 3.096796 3.757466 3.837409 1.418102 3.899049 3.665669 2.440277 0.000000 4.542066 5.369229 3.844567 4.559097 5.062786 4.412865 5.040862 2.461262 5.840165 4.347831 1.411363 2.818784 0.000000 5.590677 5.311388 3.876483 4.820609 4.485147 4.917062 4.896684 2.462466 5.027349 4.322557 2.821401 1.413638 2.441431 0.000000 5.566531 5.879702 4.376139 5.208809 5.312321 5.190108 5.419310 2.851653 5.897656 4.630588 2.452003 2.450952 1.414829 1.413328 0.000000 3.040982 3.769484 2.161396 1.108517 3.532872 2.754143 2.176506 2.859886 3.532337 2.744999 3.015250 4.082391 4.280550 5.091155 5.177340 0.000000 3.348044 3.043124 2.159031 1.110694 2.725879 2.660182 2.177998 3.512953 2.908638 3.520202 4.220904 4.510401 5.569205 5.794044 6.243917 1.771565 0.000000 4.112795 2.177172 2.286043 3.532308 1.102571 2.908276 4.172197 2.770311 3.761366 4.949665 4.090155 2.721051 5.040979 4.013177 5.018769 4.391333 3.764682 0.000000 4.120052 2.180238 2.279371 2.747047 1.102336 2.918836 3.337739 3.485489 2.866751 4.581237 4.749736 3.841592 5.944510 5.249719 6.159508 3.775029 2.516815 1.810250 0.000000 5.297860 5.139813 3.563142 2.125624 4.332547 4.662369 1.111986 4.284707 2.152194 2.147450 4.884087 4.941321 5.926177 5.974987 6.411294 2.481259 2.333123 5.094553 3.975801 0.000000 2.933488 1.022103 3.158265 4.152199 2.303942 2.209863 5.429785 4.221449 5.480463 6.498382 5.023976 4.917808 6.231775 6.149275 6.726869 4.687302 3.826725 2.784834 2.784186 6.012710 0.000000 5.599848 4.394502 2.995633 2.934285 2.965011 4.492976 2.204694 3.299008 1.105877 2.835904 4.542233 3.063267 5.357953 4.179772 5.213876 3.892735 3.416039 3.062790 2.691428 3.089919 5.241635 0.000000 5.654813 4.364712 3.428284 2.832246 3.182558 4.599056 2.210798 4.358256 1.106692 3.525414 5.525669 4.554470 6.595701 5.807960 6.722008 3.857774 2.711340 3.705165 2.377347 2.513724 5.071955 1.793605 0.000000 6.699751 5.739143 4.274481 3.550216 4.433875 5.716005 2.193351 4.695488 1.105955 2.775343 5.715070 4.628668 6.510562 5.582131 6.456643 4.354820 3.855194 4.743672 3.895891 2.481748 6.568268 1.781811 1.786431 0.000000 5.447611 5.372948 3.277972 2.981190 4.322906 4.753870 2.214097 2.720175 2.818449 1.102601 3.187094 2.774182 3.629367 3.273577 3.670627 3.209022 4.005850 4.521172 4.559465 3.089184 6.385179 2.654954 3.856536 3.118112 0.000000 6.526925 6.465950 4.451744 3.549454 5.397548 5.878614 2.192008 4.327181 2.809222 1.106848 4.739995 4.488254 5.242959 5.017053 5.372033 3.723211 4.320288 5.771004 5.307985 2.443440 7.451787 3.211231 3.809590 2.576687 1.786154 0.000000 5.240616 5.772185 3.701000 2.802950 5.041002 4.863906 2.203951 3.504173 3.520253 1.105870 3.480599 4.143595 4.092215 4.670249 4.649685 2.480023 3.727462 5.559565 5.215293 2.525804 6.775870 3.844901 4.384007 3.801542 1.782781 1.788896 0.000000 2.643565 4.096133 2.720804 3.193563 4.177236 2.820021 4.194791 2.177719 5.293492 4.024781 1.095841 3.432882 2.177314 3.916969 3.443988 2.634764 4.008526 4.604684 4.991171 4.873371 4.951042 5.124959 5.806793 6.143991 3.792998 5.095034 3.582633 0.000000 5.106244 3.984942 2.810377 3.813960 2.784410 4.059129 3.863988 2.185347 3.491838 3.952473 3.440038 1.096297 3.914951 2.168601 3.436518 4.519992 4.542331 2.184542 3.341600 4.963499 4.792137 2.487440 4.033480 4.193953 3.138547 4.644977 4.653723 4.347179 0.000000 4.955187 6.156068 4.710500 5.294998 6.008605 5.076158 5.820410 3.450090 6.765714 5.036992 2.173348 3.914635 1.095912 3.436377 2.180031 4.820849 6.278619 6.053983 6.897806 6.602928 6.978785 6.366653 7.526599 7.408278 4.432003 5.891842 4.573913 2.501991 5.010828 0.000000 6.594180 6.067455 4.755607 5.688858 5.126839 5.843796 5.591232 3.450884 5.475972 4.991094 3.917434 2.176055 3.437401 1.096055 2.179779 6.059860 6.627752 4.482746 5.806773 6.674640 6.849458 4.525773 6.260559 5.900309 3.900710 5.522508 5.465044 5.012971 2.488227 4.346243 0.000000 6.555941 6.936188 5.471820 6.267255 6.378992 6.248274 6.391332 3.947406 6.848471 5.460577 3.445665 3.444948 2.183809 2.181743 1.095754 6.187300 7.317554 6.020477 7.223222 7.359272 7.754000 6.145448 7.717940 7.317645 4.485968 6.088005 5.433531 4.350018 4.340169 2.516170 2.515138 0.000000 C13H17NO 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 0 186.14519999999993 AuxInfo=1/0/N:9,10,15,13,14,11,12,4,5,7,8,6,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:32O1NCCCC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s1s2s3;s4;s3;s7;s7;s8;s8;s11;s12;s13s14;s4;s4;s5;s5;s7;s2;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6920258 0.5578318 0.4127668 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= 7750 NPrTT= 39147 LenC2= 7356 LenP2D= 25027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.99D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -634.374127676324 -634.334669157218 0.039458519106 -634.560496432930 -0.225827275712 -634.476413537626 0.084082895304 -634.659214398097 -0.182800860471 -634.693135324768 -0.033920926671 -634.693534387501 -0.000399062733 -634.693881779071 -0.000347391570 -634.693915096035 -0.000033316963 -634.693916437062 -0.000001341028 -634.694061065179 -0.000144628116 -634.694061126086 -0.000000060908 -634.694061311789 -0.000000185702 -634.694061457008 -0.000000145219 -634.694061490635 -0.000000033627 -634.694061492249 -0.000000001614 -634.694061492306 -0.000000000057 -634.694061492306 0.000000000000 -634.694061492339 -0.000000000032 -634.694061492 19 6.313942971094e+02 -3.477656995253e+03 1.210808489810e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023804. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.17D-15 1.01D-09 XBig12= 2.49D+02 7.21D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.17D-15 1.01D-09 XBig12= 4.52D+01 1.13D+00. 96 vectors produced by pass 2 Test12= 7.17D-15 1.01D-09 XBig12= 1.65D-01 4.72D-02. 96 vectors produced by pass 3 Test12= 7.17D-15 1.01D-09 XBig12= 6.26D-05 6.60D-04. 51 vectors produced by pass 4 Test12= 7.17D-15 1.01D-09 XBig12= 1.52D-08 2.05D-05. 3 vectors produced by pass 5 Test12= 7.17D-15 1.01D-09 XBig12= 1.24D-12 7.10D-08. 3 vectors produced by pass 6 Test12= 7.17D-15 1.01D-09 XBig12= 5.91D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 441 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.583 4.450 124.311 -6.316 14.042 134.471 284.748 9.612 196.453 -14.844 55.334 284.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2041.400S 2017-05-18T18:41:20.000+02:00 -18.74249 -14.02773 -9.99870 -9.94541 -9.93221 -9.91789 -9.90726 -9.90654 -9.90543 -9.90533 -9.90477 -9.90112 -9.89978 -9.88498 -9.87376 -0.95172 -0.87550 -0.77873 -0.73632 -0.70172 -0.67380 -0.65833 -0.62293 -0.60907 -0.59514 -0.55435 -0.54392 -0.51470 -0.48685 -0.44885 -0.43896 -0.42600 -0.41893 -0.40631 -0.40147 -0.38656 -0.37952 -0.37814 -0.37079 -0.35226 -0.34590 -0.33608 -0.33154 -0.32865 -0.31955 -0.31048 -0.30168 -0.29339 -0.28130 -0.28099 -0.27464 -0.22619 -0.22439 -0.22166 -0.20157 -0.04092 -0.03804 -0.01416 0.04579 0.06099 0.08573 0.08812 0.09338 0.10177 0.10976 0.11790 0.11949 0.12705 0.12949 0.13574 0.14028 0.14433 0.15093 0.15282 0.16695 0.17156 0.17715 0.18598 0.19634 0.20500 0.21094 0.22000 0.22385 0.22997 0.23321 0.23796 0.25956 0.26215 0.26943 0.27580 0.28356 0.29489 0.30162 0.31159 0.31526 0.32865 0.33506 0.34414 0.35116 0.35699 0.35912 0.36821 0.37284 0.37639 0.38336 0.39011 0.39951 0.41778 0.42844 0.43352 0.43599 0.44945 0.45285 0.46325 0.47469 0.48329 0.49157 0.50020 0.52421 0.52757 0.54560 0.56954 0.58307 0.60308 0.61496 0.63027 0.63411 0.64310 0.67532 0.67943 0.70723 0.71345 0.74903 0.77611 0.79870 0.80595 0.83311 0.84753 0.86836 0.88671 0.91412 0.94128 0.94370 0.96879 0.97794 0.99074 1.01681 1.04133 1.04457 1.05500 1.07159 1.09993 1.12521 1.14070 1.14336 1.16438 1.19046 1.19592 1.21653 1.23999 1.27196 1.29078 1.30741 1.34285 1.37446 1.42127 1.50435 1.51156 1.72124 22.33098 22.47757 22.52803 22.55269 22.56166 22.58686 22.62976 22.64266 22.66394 22.68403 22.69761 22.71831 22.78435 31.47826 41.56226 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 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.222958 -0.372045 0.048365 -0.463364 -0.442205 0.109758 -0.019007 0.469037 -0.710535 -0.706098 -0.395787 -0.436851 -0.241642 -0.243606 -0.241714 0.228166 0.203914 0.236875 0.239890 0.191774 0.307750 0.215961 0.202502 0.213704 0.246696 0.205218 0.212012 0.265213 0.220468 0.226112 0.224480 0.227918 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 O N C C C C C C C C C C C C C -0.222958 -0.064295 0.048365 -0.031284 0.034561 0.109758 0.172767 0.469037 -0.078368 -0.042172 -0.130574 -0.216383 -0.015530 -0.019126 -0.013796 0.00000 -3.00962953e-01 9.19030997e-01 1.13548776e+00 1.64583072e+02 4.44958921e+00 1.24310876e+02 -6.31616842e+00 1.40416283e+01 1.34471422e+02 -12.1704 -8.9425 -0.0009 -0.0007 -0.0005 11.5652 52.2634 64.4722 77.6291 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.0955 64.3522 77.5945 107.6932 124.3329 136.7998 176.4142 198.3986 206.4083 249.5699 274.0596 280.8408 338.8503 358.0395 362.8986 404.8392 415.0293 498.8544 508.9613 551.5476 612.0183 615.3495 655.7104 686.3914 707.3842 743.9500 769.6504 793.1668 844.8880 854.8453 894.7709 913.3058 918.3977 932.9124 957.8679 966.6971 976.3929 985.2883 989.5804 995.7825 1011.8080 1037.1722 1083.8613 1090.7360 1118.0758 1132.3942 1138.8928 1161.1281 1173.6245 1197.4098 1204.4627 1230.3206 1249.9601 1285.6915 1317.6485 1321.3622 1334.6678 1347.1098 1358.4814 1375.2002 1377.6346 1392.8659 1433.7207 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