Gaussian 09 GINC-KIMIK2020 CBGUSER 000036705 EM64L-G09RevD.01 4-May-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 160.1311 0 1 AuxInfo=1/0/N:4,3,6,5,8,7,10,9,13,12,11,2,1/CRV:9.3,10.3,11.3,12.2/rA:31NN2CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10s11;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18245.inp" -scrdir="/scratch/" chk=000036705.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 000036705 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 2 11 30 13 4 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 12 13 31 1.341 1.3687 1.0123 1.3336 1.5303 1.5312 1.0886 1.0981 1.5354 1.0978 1.0971 1.5334 1.0977 1.0927 1.5344 1.0934 1.0992 1.5351 1.097 1.0978 1.5317 1.0988 1.0973 1.4918 1.0952 1.0977 1.491 1.0987 1.0925 1.3856 1.4161 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 11 1 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 1 1 9 10 10 11 2 2 12 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 11 30 30 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 9 12 12 11 13 13 12 31 31 114.1584 118.191 127.6506 103.1422 113.9406 109.3976 108.1757 112.2728 107.9162 104.6276 117.1743 107.8533 108.5972 107.7846 108.8425 106.0389 113.9821 108.3853 112.004 108.4863 108.4547 105.1015 117.05 111.4711 106.1155 110.3755 106.1759 104.6637 115.662 109.3227 107.7794 108.6576 108.749 106.2667 118.2255 106.9966 109.0028 107.7361 108.4973 105.682 113.6079 110.071 108.4876 109.9258 109.1507 105.2451 115.1705 107.7585 110.0937 107.6927 110.966 104.5294 121.8916 105.7205 132.3879 128.8037 127.3803 103.8085 113.1683 118.7026 128.129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 30 2 2 30 30 1 1 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 26 26 27 27 8 8 28 28 29 29 1 1 9 9 10 10 11 11 1 1 1 1 1 1 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 2 2 11 11 11 11 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 12 9 12 12 31 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 1 12 1 12 1 12 11 13 11 13 11 13 10 13 10 13 2 31 2 31 -0.0943 179.9052 179.838 -0.2028 -0.1615 179.7977 0.3626 -179.7267 59.8991 -61.8402 -176.3367 -66.6837 171.577 57.0806 179.9009 58.1615 -56.3349 -152.1308 86.968 -28.5267 -27.0641 -147.9653 96.5401 87.7214 -33.1798 -148.6744 72.3292 -56.055 -169.4328 -165.8958 65.72 -47.6578 -51.3104 -179.6946 66.9275 59.5987 -63.3967 -178.494 -179.5565 57.4481 -57.6491 -65.9052 171.0994 56.0021 -71.6105 166.6803 52.8393 57.2976 -64.4116 -178.2526 170.1842 48.475 -65.366 49.6985 -74.0581 171.2746 173.0441 49.2874 -65.3799 -71.6896 164.5538 49.8865 -51.9128 -172.1182 74.4497 69.4193 -50.7861 -164.2182 -176.6116 63.183 -50.2491 79.4558 -100.4909 -156.7085 23.3447 -41.7498 138.3034 116.8967 -64.2612 -122.8619 55.9803 -9.0185 169.8237 179.4413 0.3887 -0.6056 -179.6582 -179.5588 0.5409 -0.4879 179.6117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32712 LenC2= 6326 LenP2D= 21949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.04D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00360 0.00417 0.00811 0.01022 0.01113 0.01445 0.01613 0.01856 0.01955 0.02066 0.02333 0.02604 0.03184 0.03242 0.03464 0.03640 0.03824 0.04257 0.04502 0.04697 0.04751 0.04785 0.05084 0.05151 0.05598 0.05793 0.06258 0.07847 0.08435 0.08596 0.08620 0.08853 0.08992 0.09074 0.09146 0.09229 0.09708 0.09803 0.12421 0.12701 0.12792 0.12992 0.13533 0.13721 0.15303 0.15583 0.16025 0.20259 0.21927 0.22153 0.23178 0.23477 0.24444 0.27904 0.28391 0.28591 0.28704 0.29211 0.29448 0.29710 0.31978 0.32525 0.33148 0.33735 0.33813 0.33841 0.33888 0.33923 0.33935 0.33948 0.33970 0.34011 0.34017 0.34200 0.34339 0.34493 0.34583 0.35063 0.35736 0.36036 0.41096 0.44760 0.45633 0.48362 0.52064 0.57315 RFO step: Lambda=-8.22391509D-07. 1 2 0.00122383 0.00000082 0.00000114 0.00000099 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 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 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 2.62800 2.62662 1.92326 2.58473 2.93483 2.93324 2.08717 2.09550 2.93528 2.09814 2.09797 2.92582 2.09417 2.09007 2.93256 2.09280 2.09610 2.95470 2.09531 2.09530 2.95259 2.09595 2.09697 2.84828 2.08715 2.09460 2.85789 2.09568 2.08829 2.67069 2.70990 2.05874 1.98463 2.06771 2.23071 1.79792 1.98970 1.90346 1.89678 1.91847 1.90662 1.84297 2.03896 1.88762 1.89851 1.88154 1.89740 1.85096 1.99931 1.90980 1.91239 1.90159 1.88293 1.85199 2.05429 1.92387 1.86766 1.89646 1.86745 1.84157 1.98976 1.92375 1.89745 1.88531 1.90389 1.85920 2.05309 1.87309 1.91004 1.87685 1.88833 1.85234 1.99817 1.91054 1.89499 1.88463 1.92371 1.84572 2.00190 1.87153 1.91766 1.91006 1.91309 1.84246 2.14025 1.84395 2.29866 2.22904 2.22215 1.83198 1.96629 2.07452 2.24235 0.00486 3.13030 -3.12160 -0.00437 0.03797 -3.12799 -0.00347 -3.13906 1.06776 -1.05736 -3.06030 -1.08352 3.07454 1.07160 -3.08449 1.07358 -0.92936 -2.67042 1.47187 -0.55192 -0.52730 -2.66820 1.59120 1.48725 -0.65365 -2.67744 1.24599 -0.94182 -2.93599 -2.90889 1.18648 -0.80768 -0.90970 -3.09751 1.19151 1.08167 -1.04177 -3.07355 -3.05618 1.10356 -0.92822 -1.05291 3.10684 1.07505 -1.28661 2.87951 0.87673 0.91465 -1.20242 3.07799 2.89526 0.77819 -1.22459 0.85345 -1.26508 3.01108 2.99800 0.87946 -1.12757 -1.27095 2.89370 0.88667 -0.88116 -3.00605 1.28295 1.23396 -0.89093 -2.88511 -3.05536 1.10294 -0.89124 1.33777 -1.77239 -2.81271 0.36032 -0.80438 2.36864 2.05141 -1.08209 -2.12802 1.02166 -0.11513 3.03455 -3.13301 0.00193 -0.01890 3.11603 3.13599 -0.01231 0.00102 3.13590 -0.00014 0.00009 0.00003 0.00002 -0.00003 0.00004 0.00011 0.00011 -0.00001 0.00006 0.00003 -0.00001 0.00011 0.00003 -0.00011 0.00003 0.00013 -0.00011 0.00007 0.00005 -0.00011 0.00005 0.00009 -0.00006 0.00000 0.00012 -0.00004 0.00012 0.00009 0.00007 0.00020 0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00004 0.00003 0.00000 -0.00011 0.00000 0.00006 0.00005 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00001 -0.00005 0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00006 0.00003 0.00004 -0.00002 0.00001 0.00001 0.00005 -0.00005 0.00004 0.00007 -0.00011 0.00001 0.00002 -0.00003 -0.00004 -0.00007 -0.00002 -0.00002 0.00001 0.00001 0.00009 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 -0.00004 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 0.00002 0.00002 0.00006 0.00002 0.00001 -0.00003 0.00004 0.00000 0.00004 0.00007 0.00004 0.00007 -0.00007 0.00001 -0.00011 -0.00002 -0.00043 0.00045 0.00003 0.00002 0.00011 0.00011 0.00012 0.00009 0.00004 0.00008 0.00010 0.00013 0.00011 0.00004 -0.00002 0.00007 0.00008 -0.00018 0.00009 0.00010 -0.00019 0.00011 0.00010 0.00011 0.00008 0.00010 0.00010 0.00009 0.00012 -0.00015 0.00034 0.00000 0.00021 0.00021 -0.00041 -0.00003 0.00018 0.00011 -0.00032 -0.00011 0.00006 0.00008 0.00021 0.00006 -0.00018 0.00014 -0.00020 -0.00004 0.00009 0.00016 -0.00004 -0.00036 0.00011 0.00005 -0.00032 -0.00002 0.00020 -0.00008 0.00010 0.00018 0.00029 -0.00016 -0.00018 0.00010 -0.00006 -0.00002 -0.00012 0.00006 -0.00018 0.00009 0.00016 0.00001 0.00007 0.00015 -0.00004 -0.00014 -0.00011 0.00006 -0.00006 0.00000 0.00018 -0.00013 -0.00008 0.00010 -0.00008 -0.00018 0.00027 0.00016 -0.00016 0.00001 0.00000 0.00018 -0.00017 -0.00052 0.00012 -0.00084 -0.00048 -0.00156 -0.00120 0.00135 0.00014 0.00019 -0.00018 -0.00007 0.00013 -0.00024 -0.00014 0.00015 -0.00022 -0.00011 -0.00003 0.00026 0.00014 0.00015 0.00045 0.00032 0.00022 0.00052 0.00039 -0.00014 0.00025 -0.00007 0.00019 0.00058 0.00026 0.00011 0.00050 0.00019 -0.00111 -0.00133 -0.00112 -0.00112 -0.00134 -0.00114 -0.00119 -0.00141 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-0.00044 -0.00087 -0.00052 -0.00043 -0.00086 -0.00121 -0.00170 -0.00148 -0.00185 -0.00234 -0.00212 -0.00200 -0.00249 -0.00227 0.00179 0.00173 0.00182 0.00150 0.00143 0.00153 0.00188 0.00182 0.00191 0.00046 0.00060 0.00028 0.00063 0.00078 0.00046 0.00065 0.00079 0.00047 -0.00140 -0.00123 -0.00115 -0.00130 -0.00113 -0.00105 -0.00117 -0.00100 -0.00092 0.00120 0.00076 0.00115 0.00072 0.00141 0.00097 0.00081 -0.00081 0.00039 -0.00123 0.00049 -0.00113 -0.00027 0.00107 0.00011 0.00144 -0.00064 0.00072 -0.00196 -0.00060 2.62756 2.62679 1.92332 2.58468 2.93468 2.93331 2.08735 2.09580 2.93525 2.09828 2.09804 2.92582 2.09445 2.09016 2.93229 2.09289 2.09645 2.95435 2.09548 2.09543 2.95211 2.09605 2.09720 2.84815 2.08715 2.09491 2.85776 2.09600 2.08847 2.67084 2.71037 2.05876 1.98459 2.06776 2.23069 1.79811 1.98951 1.90358 1.89656 1.91894 1.90643 1.84299 2.03905 1.88767 1.89850 1.88169 1.89705 1.85105 1.99945 1.90957 1.91269 1.90103 1.88332 1.85193 2.05366 1.92378 1.86800 1.89683 1.86730 1.84182 1.99000 1.92355 1.89732 1.88567 1.90363 1.85917 2.05329 1.87310 1.90966 1.87678 1.88848 1.85242 1.99767 1.91074 1.89505 1.88466 1.92382 1.84587 2.00196 1.87114 1.91784 1.91013 1.91314 1.84250 2.14010 1.84411 2.29866 2.22930 2.22220 1.83167 1.96629 2.07472 2.24216 0.00362 3.12841 -3.12185 -0.00429 0.03843 -3.12719 -0.00152 -3.13832 1.06817 -1.05725 -3.06032 -1.08368 3.07408 1.07101 -3.08461 1.07314 -0.92992 -2.67116 1.47194 -0.55182 -0.52768 -2.66776 1.59167 1.48707 -0.65301 -2.67677 1.24522 -0.94251 -2.93711 -2.90942 1.18604 -0.80856 -0.91022 -3.09795 1.19065 1.08046 -1.04347 -3.07503 -3.05803 1.10123 -0.93034 -1.05491 3.10435 1.07279 -1.28482 2.88124 0.87855 0.91615 -1.20098 3.07951 2.89714 0.78001 -1.22268 0.85391 -1.26448 3.01136 2.99863 0.88024 -1.12711 -1.27030 2.89449 0.88715 -0.88256 -3.00729 1.28180 1.23266 -0.89206 -2.88616 -3.05653 1.10194 -0.89216 1.33897 -1.77163 -2.81156 0.36103 -0.80297 2.36962 2.05222 -1.08290 -2.12763 1.02043 -0.11464 3.03343 -3.13327 0.00299 -0.01879 3.11747 3.13536 -0.01159 -0.00094 3.13530 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000045 0.004113 0.001224 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.275184e-06 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 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 2 11 30 13 4 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 12 13 31 1.3907 1.3899 1.0177 1.3678 1.553 1.5522 1.1045 1.1089 1.5533 1.1103 1.1102 1.5483 1.1082 1.106 1.5518 1.1075 1.1092 1.5636 1.1088 1.1088 1.5624 1.1091 1.1097 1.5072 1.1045 1.1084 1.5123 1.109 1.1051 1.4133 1.434 1.0894 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 2 2 11 1 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 1 1 9 10 10 11 2 2 12 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 11 30 30 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 9 12 12 11 13 13 12 31 31 113.7108 118.471 127.8105 103.0132 114.0016 109.0604 108.6775 109.92 109.2411 105.5942 116.824 108.1528 108.7769 107.8042 108.713 106.052 114.5521 109.4236 109.5716 108.9532 107.8838 106.1112 117.702 110.2296 107.0092 108.6591 106.9971 105.5142 114.0046 110.2226 108.7157 108.0204 109.0851 106.5246 117.6335 107.3201 109.437 107.5354 108.1933 106.1315 114.4865 109.4658 108.5751 107.9814 110.2207 105.7517 114.7005 107.2307 109.8738 109.4385 109.6121 105.5654 122.6274 105.6503 131.7038 127.7145 127.3196 104.9647 112.6602 118.8615 128.4773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 30 2 2 30 30 1 1 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 26 26 27 27 8 8 28 28 29 29 1 1 9 9 10 10 11 1 1 1 1 1 1 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 2 2 11 11 11 11 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 9 12 9 12 12 31 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 1 12 1 12 1 12 11 13 11 13 11 13 10 13 10 13 2 31 2 0.2785 179.353 -178.8544 -0.2506 2.1754 -179.2208 -0.1988 -179.855 61.1782 -60.5824 -175.3425 -62.0813 176.1581 61.3981 -176.728 61.5114 -53.2487 -153.0037 84.3319 -31.6226 -30.2123 -152.8767 91.1688 85.2131 -37.4513 -153.4058 71.39 -53.9624 -168.2196 -166.6673 67.9803 -46.2768 -52.1221 -177.4745 68.2684 61.9753 -59.6888 -176.1015 -175.1063 63.2296 -53.1831 -60.3273 178.0086 61.5959 -73.7173 164.9837 50.2327 52.4057 -68.8934 176.3557 165.886 44.5869 -70.164 48.8993 -72.4838 172.5219 171.7726 50.3895 -64.6047 -72.8201 165.7968 50.8025 -50.4869 -172.2342 73.5077 70.7008 -51.0465 -165.3047 -175.059 63.1937 -51.0644 76.6487 -101.5504 -161.1564 20.6446 -46.0877 135.7132 117.5371 -61.9994 -121.9266 58.537 -6.5965 173.8671 -179.508 0.1104 -1.0831 178.5353 179.6791 -0.7056 0.0587 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 0 160.1311 AuxInfo=1/0/N:4,3,6,5,8,7,10,9,13,12,11,2,1/CRV:9.3,10.3,11.3,12.2/rA:31NN2CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10s11;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.341035 0.000000 4.701026 5.409798 0.000000 5.297677 5.666758 1.530305 0.000000 3.830746 4.680133 1.531192 2.566723 0.000000 4.691679 4.716833 2.616369 1.535390 3.169485 0.000000 3.276817 4.442878 2.569951 3.884180 1.533434 4.341303 0.000000 4.600142 4.479677 3.344907 2.618115 4.042483 1.534387 4.829760 0.000000 2.501185 3.677122 3.141390 4.305441 2.597472 4.415235 1.535117 4.400051 0.000000 3.658921 3.729796 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3.241362 3.885599 2.186959 2.665707 1.106019 2.738379 2.161518 3.683569 2.833737 3.630162 2.690183 3.072434 3.748540 2.737491 3.060862 2.864125 3.736028 1.769637 0.000000 3.909450 3.875879 2.874026 2.197450 2.866622 1.107463 3.989949 2.175866 4.079807 2.857660 3.342504 2.755857 3.158546 3.229295 3.889667 2.559777 3.102231 3.509807 2.061828 0.000000 5.599732 5.420985 3.545849 2.156623 4.122513 1.109210 5.424061 2.155211 5.541927 3.557147 4.913628 4.067788 4.470585 3.925858 4.327083 2.368272 2.528889 4.597343 3.585546 1.764643 0.000000 4.324584 5.577777 2.869071 4.377882 2.193946 5.123938 1.108791 5.594748 2.178712 4.909161 3.501937 4.539317 5.637828 2.873708 2.934933 4.762835 5.023092 2.539605 3.088321 4.870159 6.131252 0.000000 3.210166 4.458630 3.542905 4.743307 2.174453 5.082859 1.108785 5.678495 2.192680 5.019307 2.938896 4.159916 4.870655 3.741744 3.976866 4.982863 5.653512 2.451085 2.488635 4.462550 6.030256 1.777126 0.000000 4.903248 4.447719 4.399823 3.550595 4.936965 2.159449 5.733429 1.109128 5.188726 2.171553 4.217139 2.905079 3.152735 4.183499 5.375065 4.291751 3.771066 5.789172 4.331276 2.534410 2.348244 6.519048 6.389539 0.000000 5.654560 5.589146 3.670821 2.851606 4.714367 2.187617 5.540632 1.109667 5.091853 2.180653 4.597997 3.513003 4.343851 3.307616 4.424312 3.790802 2.598371 5.550829 4.494891 3.092733 2.551183 6.067150 6.423265 1.773539 0.000000 3.398425 4.438961 2.970637 4.154234 2.959631 4.368625 2.194437 4.140436 1.104473 2.975637 2.125905 2.813838 4.128869 2.174195 3.562964 5.003340 4.624894 3.948533 3.349375 4.273891 5.476342 2.443364 3.092112 5.002617 4.581924 0.000000 2.780591 4.094211 4.213770 5.454510 3.540598 5.542011 2.185738 5.452177 1.108417 4.220412 2.157605 3.431982 4.337419 3.715534 4.775181 6.125047 6.123138 4.344202 3.788639 5.124077 6.630752 2.524187 2.450512 6.144563 6.093373 1.764404 0.000000 4.289742 4.179444 4.489928 4.408875 5.023988 3.565625 5.195525 2.167396 4.106317 1.108986 3.334706 2.152509 2.952294 3.735352 5.412312 5.435862 4.557305 6.094299 4.713938 3.815852 4.300387 5.823331 5.961045 2.404798 2.496422 3.651408 4.823518 0.000000 4.061730 4.469126 2.942502 3.276771 3.641176 3.036990 3.797740 2.199168 2.928642 1.105076 2.751664 2.151800 3.510254 2.037236 3.771962 4.354224 3.459944 4.703057 3.659157 3.359288 4.025332 4.258794 4.733181 3.080285 2.456349 2.254408 3.801197 1.763165 0.000000 1.017745 2.078274 5.302180 6.035590 4.182208 5.551716 3.438194 5.630579 2.864851 4.678056 2.168461 3.228526 3.119283 5.158646 6.158792 6.488901 6.966764 4.851357 3.687362 4.693779 6.433094 4.364246 3.015819 5.897449 6.610822 3.866177 2.790443 5.263068 4.918295 0.000000 3.194019 2.120432 5.636898 5.375715 5.404784 4.025699 5.651401 3.405405 4.796055 3.048896 3.324902 2.277580 1.089437 5.366960 6.743340 6.013032 6.008072 6.304983 4.542397 3.499768 4.481762 6.652063 5.907689 2.884142 4.377784 5.075916 5.403366 3.109620 4.077996 4.101154 0.000000 1.0088203 0.7414273 0.5143525 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= 165 165 165 165 165 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32712 LenC2= 6313 LenP2D= 21828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.16D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -538.401933124766 -538.463994561304 -0.062061436538 -538.676176777370 -0.212182216066 -538.683805534749 -0.007628757379 -538.704833613960 -0.021028079211 -538.705543529656 -0.000709915696 -538.705677874918 -0.000134345262 -538.705687062915 -0.000009187997 -538.705688044475 -0.000000981560 -538.705785546997 -0.000097502523 -538.705785996368 -0.000000449370 -538.705785992585 0.000000003783 -538.705786004664 -0.000000012079 -538.705786005478 -0.000000000814 -538.705786005662 -0.000000000183 -538.705786005689 -0.000000000027 -538.705786005680 0.000000000009 -538.705786006 17 5.367623101311e+02 -2.942988723042e+03 1.021835485162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.51953593e-01 7.73058176e-01 4.54374578e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006051107 0.037430065 -0.002076714 0.028040579 -0.011172980 -0.021781225 -0.005103313 0.001625321 -0.001582793 -0.000081103 -0.000064585 -0.001895388 0.001394009 0.003823114 0.001571778 -0.005456882 -0.004245009 0.000559860 -0.002870526 0.006592067 -0.005333166 -0.000832547 -0.004349438 -0.004493923 0.001778703 -0.000676742 0.002552471 0.003684894 -0.000806306 0.007396269 -0.009350372 0.015801524 0.011279112 -0.005301903 -0.007585695 0.003016836 -0.007625181 -0.035731207 0.000887364 0.007560187 -0.001737659 0.007620879 -0.006376062 0.003868100 0.002231333 -0.004504999 0.001397632 -0.006721510 -0.005617516 -0.004250490 0.004738216 -0.002926084 0.004858919 -0.004661098 0.003978444 -0.007868735 -0.002645252 0.007078966 0.004891012 -0.003164449 -0.002968967 -0.005232717 -0.004289272 -0.003159030 0.005652062 0.004535932 0.004216459 0.004626735 -0.004550481 0.003379348 -0.005626349 -0.002597434 -0.005756241 -0.002773487 0.004877630 -0.003094698 -0.004113850 0.003983402 0.004428613 0.005375455 0.002929866 0.001387792 -0.006107794 0.004631741 -0.003339773 0.007357472 0.003447640 0.001232163 0.005467837 0.000100088 0.000153932 -0.006424273 -0.000567712 0.037430065 0.008142536 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -538.715327241065 -538.715353654889 -0.000026413824 -538.715353155652 0.000000499236 -538.715353801949 -0.000000646296 -538.715353806695 -0.000000004747 -538.715353811153 -0.000000004458 -538.715353811381 -0.000000000229 -538.715353811427 -0.000000000045 -538.715353811437 -0.000000000010 -538.715353811 9 5.358594845620e+02 -2.920754487708e+03 1.011299320212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.055031 -14.008957 -9.933831 -9.910565 -9.904047 -9.899808 -9.895881 -9.895044 -9.889063 -9.886179 -9.886132 -9.885577 -9.882373 -0.944137 -0.751843 -0.736495 -0.711904 -0.705270 -0.655862 -0.638711 -0.594212 -0.559211 -0.539234 -0.524539 -0.505673 -0.476557 -0.447018 -0.418945 -0.415370 -0.398325 -0.390573 -0.381313 -0.372956 -0.367785 -0.351195 -0.350448 -0.341746 -0.327004 -0.314747 -0.307094 -0.294360 -0.292568 -0.284244 -0.266591 -0.261910 -0.257824 -0.223685 -0.214891 -0.195829 -0.016098 0.029965 0.056713 0.074560 0.089400 0.102023 0.103812 0.111903 0.121296 0.127622 0.135763 0.140037 0.142728 0.146148 0.146664 0.151270 0.163465 0.166212 0.174899 0.183188 0.195792 0.199013 0.202862 0.211764 0.217481 0.221869 0.226692 0.231604 0.239009 0.244271 0.261595 0.278302 0.285462 0.288731 0.290796 0.313207 0.315686 0.325230 0.326793 0.345328 0.349604 0.351406 0.365133 0.378585 0.384190 0.400224 0.403673 0.413515 0.420263 0.427474 0.430012 0.455962 0.456917 0.473781 0.481197 0.487099 0.503010 0.517275 0.527444 0.529493 0.551980 0.573412 0.590508 0.609485 0.622320 0.629248 0.652042 0.675851 0.690907 0.715939 0.739731 0.784386 0.834117 0.838495 0.886213 0.901804 0.915005 0.942899 0.966311 0.985549 1.008230 1.012917 1.034247 1.058294 1.072601 1.085290 1.107114 1.116292 1.131841 1.150646 1.152719 1.173140 1.186099 1.201214 1.246512 1.266015 1.282071 1.328211 1.342364 1.383090 1.419663 1.454572 1.507954 1.515593 22.390948 22.510740 22.555354 22.592196 22.620928 22.648676 22.660036 22.680906 22.685081 22.701935 22.746897 31.448890 31.513406 22.044982 22.049441 15.955454 15.957330 15.953978 15.958695 15.957582 15.954643 15.958820 15.958119 15.959010 15.958021 15.958289 1.909940 1.667770 1.569059 1.503644 1.489419 1.522220 1.476545 1.411326 1.479855 1.504365 1.317879 1.407561 1.396955 1.296940 0.950345 1.036515 1.024416 1.108541 1.176555 1.211730 1.271392 1.159923 1.245490 1.218925 1.144074 1.260836 1.283381 1.197914 1.213923 1.236261 1.293889 1.223888 1.236011 1.918515 1.491630 1.447747 1.910685 1.541186 1.313564 1.141971 1.061879 1.024124 1.159966 1.079408 1.180382 1.075236 1.337787 1.274777 1.211590 1.143036 1.185978 1.218674 1.449901 1.319491 1.190616 1.427766 1.415655 1.285825 1.435191 1.324400 1.251294 1.464444 1.253724 1.526256 1.326485 1.175898 1.272574 1.316697 1.411116 1.242009 1.338230 1.351380 1.621244 1.485513 1.668763 1.535085 1.553568 1.576554 2.035215 1.853771 2.282019 1.799868 2.143375 2.187674 2.095202 2.373995 2.459937 2.375476 1.965701 2.217489 2.180812 2.121927 2.241870 2.804538 1.714647 1.891366 2.127630 2.211878 1.654070 2.394414 1.560948 2.072088 1.917650 2.026200 1.953663 2.202806 2.351886 2.060187 2.724007 2.728109 2.959614 2.810573 2.872913 2.919763 3.065397 2.977523 3.076304 2.930455 3.051873 2.700129 2.912528 2.798029 2.625044 2.691122 2.806058 2.719400 2.699685 2.807752 2.768514 2.846737 2.883388 2.876587 2.725462 2.824639 2.784121 2.979637 2.828306 3.405544 3.226477 3.247409 57.416195 57.419090 57.420965 57.406203 57.404044 57.401170 57.389504 57.380635 57.374427 57.378056 57.389462 80.094572 80.046309 5.358594845620D+02 PT1122.300S Thu May 4 21:47:12 2017 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 N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.404478 -0.008155 -0.399006 -0.403674 -0.394758 -0.376067 -0.401645 -0.395085 -0.539585 -0.542923 0.271792 0.223316 -0.519569 0.205133 0.206309 0.191903 0.194512 0.204556 0.222022 0.219615 0.188049 0.212480 0.199670 0.198407 0.199938 0.230338 0.215808 0.215561 0.201769 0.318040 0.265723 0.00000 -9.89981 -9.89588 -9.89504 -9.88906 -9.88618 -9.88613 -9.88558 -9.88237 -0.94414 -0.75184 -0.73650 -0.71190 -0.70527 -0.65586 -0.63871 -0.59421 -0.55921 -0.53923 -0.52454 -0.50567 -0.47656 -0.44702 -0.41895 -0.41537 -0.39833 -0.39057 -0.38131 -0.37296 -0.36779 -0.35119 -0.35045 -0.34175 -0.32700 -0.31475 -0.30709 -0.29436 -0.29257 -0.28424 -0.26659 -0.26191 -0.25782 -0.22369 -0.21489 -0.19583 -0.01610 0.02996 0.05671 0.07456 0.08940 0.10202 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15925 0.83101 0.83577 0.74945 1.04226 0.96158 1.07232 0.27957 0.17105 0.33169 1.16009 0.83006 0.91135 0.80490 1.03345 0.79808 0.98149 0.27396 -0.04148 0.28095 1.17430 0.81423 0.72333 0.62961 0.89463 0.87082 0.88722 0.12495 0.10192 0.16627 1.17433 0.81424 0.72454 0.63064 0.87855 0.86086 0.90430 0.17211 0.07987 0.15463 1.17429 0.81424 0.72196 0.63899 0.88050 0.89534 0.88111 0.10767 0.10877 0.15697 1.17430 0.81423 0.72149 0.64322 0.89236 0.88322 0.87724 0.11075 0.09998 0.14949 1.17434 0.81422 0.72590 0.62644 0.87454 0.88099 0.88375 0.11898 0.15924 0.13416 1.17434 0.81423 0.72569 0.62747 0.88328 0.88150 0.87511 0.13124 0.17561 0.09396 1.17424 0.81422 0.72048 0.65878 0.89944 0.88070 0.90070 0.18096 0.12518 0.17160 1.17426 0.81418 0.71922 0.68957 0.87495 0.90869 0.88955 0.13050 0.16180 0.16787 1.17437 0.81403 0.75613 0.35276 0.81271 0.93493 0.81871 0.03601 -0.08684 0.09850 1.17432 0.81403 0.74786 0.42973 0.87445 0.88372 0.85423 0.02146 -0.10939 0.09996 1.17436 0.81415 0.76121 0.53565 0.84155 0.92890 0.83826 0.18362 0.18663 0.21104 0.51993 0.28631 0.51538 0.28296 0.51419 0.29677 0.51386 0.29608 0.51511 0.28463 0.51527 0.26860 0.51382 0.27375 0.51484 0.29995 0.51409 0.27874 0.51495 0.28863 0.51507 0.29171 0.51405 0.29073 0.51328 0.26366 0.51169 0.27328 0.51233 0.27480 0.51740 0.28905 0.49421 0.18859 0.51475 0.22434 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 N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.433960 -0.032850 -0.387278 -0.394079 -0.379840 -0.366274 -0.392552 -0.382418 -0.526311 -0.530587 0.288672 0.209641 -0.475373 0.193766 0.201663 0.189042 0.190064 0.200257 0.216123 0.212430 0.185213 0.207178 0.196424 0.193213 0.195213 0.223068 0.215025 0.212867 0.193545 0.317199 0.260919 0.00000 -7.48363867e-01 7.54211224e-01 4.86902717e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9022 1.9170 1.2376 2.9706 -86.8121 -72.3318 -82.0347 5.9745 2.3095 -1.4251 -6.4192 8.0610 -1.6419 5.9745 2.3095 -1.4251 -3.1790 -2.7525 5.8439 22.4925 20.3351 8.7339 -0.6119 2.5174 -2.1361 -4.8488 -1763.6993 -1195.4649 -396.3710 59.0427 34.6477 -6.3589 2.2327 12.6922 -5.9090 -439.0388 -362.4016 -262.6563 -20.7178 -8.3732 7.1078 0 -538.7153538 5.06E-9 8.596E-5 -4.7725115,5.9931908,-1.2206792,4.4418872,1.7170651,-1.0595338 C01 [X(C11H18N2)] -0.7483639 0.7542112 0.4869027 @ 0.000081609 -0.000122365 -0.000115286 -0.000158582 0.000164108 -0.000070041 0.000066916 -0.000095111 -0.000021425 0.000084431 0.000100322 0.000032360 0.000078108 -0.000084354 0.000059422 0.000037816 -0.000039439 0.000057417 0.000043852 -0.000136918 0.000047335 0.000092608 0.000167350 0.000024641 -0.000058456 -0.000022168 -0.000016182 -0.000069189 0.000028138 -0.000211436 0.000004094 0.000068451 0.000040917 -0.000403217 -0.000034854 0.000064371 0.000332745 -0.000050224 0.000037217 0.000022877 -0.000040806 0.000100019 -0.000091488 0.000060886 0.000001311 -0.000027583 0.000022856 -0.000056306 -0.000000437 -0.000036355 0.000016391 -0.000048309 0.000096835 -0.000042498 0.000007314 -0.000003467 -0.000046049 0.000010256 0.000039995 -0.000024561 -0.000049445 -0.000116861 -0.000053196 -0.000051024 0.000055198 0.000010477 0.000054161 0.000006904 -0.000025610 0.000034791 -0.000023701 -0.000030611 -0.000094544 -0.000026642 0.000020702 0.000000470 -0.000026132 0.000000057 0.000074608 0.000087623 0.000041449 0.000016575 -0.000113368 0.000057806 -0.000039448 0.000076668 0.000035386 0.000056097 0.000019433 0.000039371 -0.000007605 -0.000022002 0.000026554 160.1311 AuxInfo=1/0/N:4,3,6,5,8,7,10,9,13,12,11,2,1/CRV:9.3,10.3,11.3,12.2/rA:31NN2CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10s11;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000036705 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.1311 0 1 AuxInfo=1/0/N:4,3,6,5,8,7,10,9,13,12,11,2,1/CRV:9.3,10.3,11.3,12.2/rA:31NN2CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10s11;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18760.inp" -scrdir="/scratch/" chk=000036705-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 000036705 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000524 0.000141 0.029715 0.011396 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.215490e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 834.8802997465 166 384 166 49 49 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 31 31 31 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 0 160.1311 AuxInfo=1/0/N:4,3,6,5,8,7,10,9,13,12,11,2,1/CRV:9.3,10.3,11.3,12.2/rA:31NN2CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10s11;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.390676 0.000000 4.745519 5.465483 0.000000 5.334331 5.695947 1.553045 0.000000 3.833912 4.707541 1.552202 2.604304 0.000000 4.713084 4.718631 2.646083 1.553281 3.219033 0.000000 3.326145 4.532568 2.608386 3.943372 1.548275 4.409964 0.000000 4.665563 4.534365 3.383321 2.657445 4.099869 1.551845 4.906899 0.000000 2.542219 3.753972 3.184890 4.358501 2.609889 4.449145 1.563562 4.439686 0.000000 3.713125 3.789150 3.448099 3.425130 3.935053 2.664327 4.235242 1.562441 3.341969 0.000000 1.389948 2.328199 3.633594 4.336140 3.045179 3.895129 2.582653 3.729843 1.507246 2.626670 0.000000 2.233633 2.332071 3.754810 3.982261 3.609128 3.141116 3.649874 2.589050 2.665219 1.512331 1.413267 0.000000 2.159036 1.367781 4.926219 4.931403 4.549843 3.788585 4.634375 3.317293 3.750465 2.640672 2.258402 1.434015 0.000000 4.530495 5.277540 1.104482 2.179942 2.190301 2.914192 2.673666 3.108889 2.715026 2.793869 3.238076 3.295119 4.635646 0.000000 5.698381 6.513458 1.108893 2.178211 2.184815 3.569278 3.064616 4.329828 3.867793 4.428141 4.585312 4.816317 6.021403 1.762953 0.000000 5.881680 6.225496 2.172353 1.110285 2.838446 2.167959 4.346667 3.558901 5.054936 4.435047 5.048379 4.806165 5.594646 3.083284 2.498033 0.000000 6.220135 6.554525 2.180472 1.110195 3.542209 2.179842 4.753148 2.853221 5.049319 3.734933 5.110378 4.627987 5.653367 2.510350 2.453478 1.773961 0.000000 4.656450 5.522100 2.186656 3.054055 1.108187 3.873623 2.177107 4.984028 3.548975 4.994825 4.052163 4.660267 5.482590 3.062468 2.382774 2.887239 3.968335 0.000000 3.241362 3.885599 2.186959 2.665707 1.106019 2.738379 2.161519 3.683569 2.833738 3.630162 2.690183 3.072433 3.748539 2.737491 3.060863 2.864125 3.736028 1.769636 0.000000 3.909451 3.875879 2.874027 2.197451 2.866622 1.107463 3.989949 2.175866 4.079808 2.857661 3.342505 2.755857 3.158545 3.229295 3.889667 2.559776 3.102231 3.509807 2.061828 0.000000 5.599733 5.420984 3.545850 2.156624 4.122514 1.109210 5.424061 2.155211 5.541928 3.557147 4.913629 4.067788 4.470585 3.925858 4.327083 2.368273 2.528889 4.597343 3.585546 1.764642 0.000000 4.324584 5.577778 2.869071 4.377882 2.193946 5.123938 1.108791 5.594748 2.178711 4.909161 3.501937 4.539317 5.637828 2.873708 2.934933 4.762835 5.023093 2.539605 3.088321 4.870160 6.131252 0.000000 3.210165 4.458630 3.542905 4.743307 2.174452 5.082859 1.108785 5.678494 2.192679 5.019307 2.938895 4.159916 4.870654 3.741744 3.976867 4.982863 5.653512 2.451085 2.488635 4.462550 6.030256 1.777126 0.000000 4.903249 4.447719 4.399823 3.550595 4.936965 2.159449 5.733430 1.109129 5.188727 2.171554 4.217140 2.905080 3.152736 4.183499 5.375066 4.291750 3.771065 5.789172 4.331276 2.534410 2.348244 6.519049 6.389539 0.000000 5.654561 5.589146 3.670821 2.851606 4.714368 2.187617 5.540633 1.109667 5.091854 2.180653 4.597998 3.513003 4.343851 3.307616 4.424312 3.790801 2.598371 5.550829 4.494891 3.092733 2.551183 6.067150 6.423265 1.773539 0.000000 3.398424 4.438961 2.970637 4.154234 2.959631 4.368625 2.194437 4.140436 1.104473 2.975638 2.125904 2.813838 4.128869 2.174195 3.562964 5.003340 4.624893 3.948532 3.349375 4.273891 5.476342 2.443364 3.092111 5.002618 4.581924 0.000000 2.780591 4.094211 4.213770 5.454510 3.540598 5.542011 2.185738 5.452176 1.108416 4.220412 2.157604 3.431982 4.337419 3.715534 4.775181 6.125046 6.123138 4.344202 3.788640 5.124077 6.630752 2.524187 2.450512 6.144564 6.093373 1.764404 0.000000 4.289741 4.179444 4.489928 4.408875 5.023988 3.565624 5.195525 2.167396 4.106317 1.108985 3.334705 2.152508 2.952294 3.735351 5.412311 5.435861 4.557304 6.094298 4.713938 3.815852 4.300387 5.823331 5.961044 2.404798 2.496422 3.651408 4.823517 0.000000 4.061731 4.469127 2.942503 3.276772 3.641177 3.036990 3.797740 2.199168 2.928642 1.105077 2.751664 2.151800 3.510255 2.037236 3.771962 4.354223 3.459943 4.703057 3.659157 3.359289 4.025332 4.258794 4.733181 3.080286 2.456349 2.254408 3.801196 1.763164 0.000000 1.017745 2.078274 5.302180 6.035590 4.182207 5.551716 3.438194 5.630578 2.864850 4.678056 2.168461 3.228526 3.119282 5.158646 6.158792 6.488900 6.966764 4.851356 3.687361 4.693779 6.433093 4.364246 3.015819 5.897449 6.610822 3.866177 2.790443 5.263067 4.918295 0.000000 3.194019 2.120431 5.636899 5.375715 5.404784 4.025699 5.651401 3.405406 4.796056 3.048896 3.324902 2.277580 1.089437 5.366961 6.743340 6.013032 6.008072 6.304982 4.542397 3.499768 4.481763 6.652063 5.907689 2.884143 4.377785 5.075917 5.403366 3.109620 4.077996 4.101153 0.000000 C11H18N2 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 0 160.1311 AuxInfo=1/0/N:4,3,6,5,8,7,10,9,13,12,11,2,1/CRV:9.3,10.3,11.3,12.2/rA:31NN2CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10s11;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0088202 0.7414272 0.5143525 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32712 LenC2= 6313 LenP2D= 21828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.16D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -538.438829242987 -538.489793141466 -0.050963898479 -538.681439194280 -0.191646052814 -538.684018191832 -0.002578997552 -538.714306056738 -0.030287864906 -538.715224658724 -0.000918601986 -538.715445952551 -0.000221293827 -538.715459847587 -0.000013895035 -538.715461626924 -0.000001779337 -538.715363301318 0.000098325606 -538.715363574111 -0.000000272793 -538.715363560914 0.000000013197 -538.715363583190 -0.000000022276 -538.715363584014 -0.000000000824 -538.715363584312 -0.000000000299 -538.715363584338 -0.000000000026 -538.715363584329 0.000000000009 -538.715363584 17 5.358594660071e+02 -2.920754541303e+03 1.011299411965e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 939524096 MDV= 843349954 LenX= 843349954 LenY= 843321957 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408251. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.97D-15 1.04D-09 XBig12= 1.71D+02 6.34D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.97D-15 1.04D-09 XBig12= 4.47D+01 1.84D+00. 93 vectors produced by pass 2 Test12= 5.97D-15 1.04D-09 XBig12= 1.89D-01 5.52D-02. 93 vectors produced by pass 3 Test12= 5.97D-15 1.04D-09 XBig12= 1.19D-04 8.45D-04. 42 vectors produced by pass 4 Test12= 5.97D-15 1.04D-09 XBig12= 7.06D-09 8.39D-06. 4 vectors produced by pass 5 Test12= 5.97D-15 1.04D-09 XBig12= 2.42D-13 3.26D-08. 1 vectors produced by pass 6 Test12= 5.97D-15 1.04D-09 XBig12= 1.96D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 419 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.755 1.621 139.032 -8.162 2.055 101.395 208.177 4.250 240.179 -33.484 6.950 184.199 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1724.900S Thu May 4 21:54:43 2017 -14.05503 -14.00896 -9.93384 -9.91057 -9.90405 -9.89982 -9.89587 -9.89504 -9.88906 -9.88618 -9.88612 -9.88557 -9.88237 -0.94414 -0.75185 -0.73649 -0.71190 -0.70527 -0.65586 -0.63871 -0.59421 -0.55921 -0.53923 -0.52454 -0.50567 -0.47655 -0.44702 -0.41895 -0.41537 -0.39833 -0.39057 -0.38131 -0.37295 -0.36778 -0.35119 -0.35044 -0.34174 -0.32700 -0.31474 -0.30709 -0.29436 -0.29257 -0.28424 -0.26659 -0.26191 -0.25782 -0.22369 -0.21489 -0.19583 -0.01611 0.02997 0.05672 0.07456 0.08941 0.10201 0.10382 0.11190 0.12129 0.12763 0.13577 0.14004 0.14273 0.14615 0.14666 0.15128 0.16347 0.16622 0.17490 0.18320 0.19580 0.19902 0.20287 0.21177 0.21748 0.22187 0.22670 0.23161 0.23901 0.24428 0.26160 0.27830 0.28548 0.28875 0.29079 0.31322 0.31571 0.32523 0.32680 0.34530 0.34961 0.35141 0.36514 0.37857 0.38419 0.40022 0.40367 0.41353 0.42027 0.42747 0.43002 0.45596 0.45695 0.47378 0.48120 0.48711 0.50302 0.51728 0.52746 0.52949 0.55198 0.57340 0.59051 0.60949 0.62230 0.62926 0.65206 0.67585 0.69092 0.71597 0.73971 0.78439 0.83408 0.83844 0.88623 0.90182 0.91500 0.94288 0.96631 0.98555 1.00823 1.01292 1.03425 1.05829 1.07261 1.08529 1.10712 1.11629 1.13185 1.15064 1.15272 1.17314 1.18610 1.20122 1.24653 1.26602 1.28207 1.32822 1.34238 1.38309 1.41966 1.45458 1.50796 1.51560 22.39095 22.51075 22.55535 22.59220 22.62093 22.64868 22.66004 22.68090 22.68509 22.70194 22.74690 31.44889 31.51340 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 N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.433940 -0.032850 -0.387047 -0.394012 -0.380148 -0.366310 -0.392390 -0.382423 -0.526277 -0.530569 0.288521 0.209701 -0.475381 0.193725 0.201633 0.189030 0.190038 0.200271 0.216195 0.212423 0.185214 0.207165 0.196448 0.193190 0.195219 0.223081 0.215032 0.212851 0.193505 0.317191 0.260912 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C C C C C C C -0.116749 -0.032850 0.008311 -0.014943 0.036318 0.031327 0.011222 0.005987 -0.088164 -0.124213 0.288521 0.209701 -0.214469 0.00000 -7.01086090e-01 8.02079328e-01 4.80827945e-01 1.29754696e+02 1.62070280e+00 1.39032273e+02 -8.16234348e+00 2.05498704e+00 1.01395093e+02 -7.0677 -0.0005 0.0005 0.0005 6.9910 9.1411 73.3925 104.2981 134.0892 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 73.2624 104.2084 134.0431 163.1767 191.4356 216.2654 228.9179 294.2004 312.0067 318.0803 354.4031 403.2980 430.9450 473.9617 498.2366 584.7581 600.1339 657.7805 683.8670 695.8744 716.4442 762.7395 788.6659 801.0388 823.7607 846.6059 873.5224 916.6957 923.2960 933.5817 972.0658 995.4799 1024.4228 1055.9239 1059.4642 1077.2983 1082.2359 1107.2219 1132.5416 1142.3274 1150.0859 1178.9776 1198.7225 1209.9443 1226.3661 1265.7063 1275.0361 1288.0483 1300.1785 1302.1077 1317.3838 1325.7257 1335.3847 1344.2145 1354.4638 1358.1781 1360.6678 1364.8328 1396.9866 1457.9933 1461.6347 1463.9953 1466.4468 1469.9215 1474.2161 1477.8231 1482.7637 1500.5935 1576.0608 2952.0942 2959.1732 2965.8288 2973.7471 2979.8379 2982.5482 2985.5748 2991.5307 3004.0080 3011.3816 3018.8149 3029.3223 3037.3719 3046.0361 3054.8821 3059.1368 3211.8104 3610.7619 4.1774 3.3496 3.0030 3.2871 2.1640 2.6068 3.2557 1.9590 2.6607 2.2430 2.0633 2.0345 2.5364 2.7513 2.4604 1.9438 2.9369 2.1421 1.9759 2.2397 2.0529 2.2036 1.7552 2.1011 1.5647 1.4654 2.6274 2.5397 2.3251 2.0390 2.0373 1.7058 1.8973 2.4194 2.3886 2.5451 2.3030 1.6331 1.6854 1.6158 1.5993 1.4520 1.5006 1.4986 1.3041 1.3044 1.4078 1.3371 1.3811 1.2878 1.3211 2.2522 1.5103 1.4351 1.3858 1.4327 1.4606 1.5021 2.0771 1.1194 1.1939 1.0783 1.1214 1.2387 2.0678 1.1036 1.0833 1.0891 5.2947 1.0606 1.0608 1.0601 1.0648 1.0659 1.0650 1.0649 1.0647 1.1002 1.0986 1.1004 1.0986 1.0942 1.0969 1.0979 1.0942 1.0973 1.0818 0.0132 0.0214 0.0318 0.0516 0.0467 0.0718 0.1005 0.0999 0.1526 0.1337 0.1527 0.1950 0.2775 0.3641 0.3599 0.3916 0.6232 0.5461 0.5444 0.6390 0.6208 0.7553 0.6432 0.7943 0.6256 0.6188 1.1812 1.2574 1.1678 1.0470 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