Gaussian 09 GINC-KIMIK2026 CBGUSER 000241242 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:9,18,17,6,4,16,14,15,13,7,5,3,12,10,11,8,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:37ONCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2s6;s2;s3;s8;s1s8;s10;s11;s10;s12s13;s12;s14;s16s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31398.inp" -scrdir="/scratch/" chk=000241242.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241242 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 11 37 5 7 8 4 5 9 19 6 20 21 22 23 7 24 25 26 27 10 11 28 29 30 12 14 13 15 16 15 31 17 32 33 18 34 18 35 36 1.3762 1.0024 1.4993 1.5029 1.4558 1.5407 1.5453 1.5304 1.1195 1.5326 1.1054 1.1056 1.1181 1.1122 1.5358 1.109 1.1056 1.1132 1.1109 1.4409 1.3895 1.0952 1.0962 1.096 1.4205 1.4321 1.4292 1.4331 1.4304 1.3675 1.0891 1.3722 1.0932 1.0904 1.3725 1.0888 1.4247 1.0888 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 11 5 5 7 4 4 4 5 5 9 3 3 3 6 6 20 2 2 2 3 3 22 4 4 4 7 7 24 2 2 2 6 6 26 2 2 10 3 3 3 28 28 29 8 8 12 1 1 8 10 10 15 11 11 15 10 10 17 12 12 13 12 12 18 14 14 18 16 16 17 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 37 7 8 8 5 9 19 9 19 19 6 20 21 20 21 21 3 22 23 22 23 23 7 24 25 24 25 25 6 26 27 26 27 27 10 11 11 28 29 30 29 30 30 12 14 14 8 13 13 15 16 16 15 31 31 17 32 32 13 33 33 18 34 34 18 35 35 17 36 36 112.1951 112.4735 111.9328 110.635 110.1624 111.2081 108.4346 110.0634 107.9708 108.9189 109.9777 110.4682 110.0113 110.3829 110.0761 105.8527 109.495 112.8039 107.5867 110.0329 109.9701 106.8738 111.4185 109.6747 110.4368 109.3775 109.5489 106.2457 109.6421 107.2089 112.8819 109.9464 110.2974 106.7588 116.4494 125.2052 118.3429 112.2325 111.1274 111.4935 107.1958 107.4517 107.073 119.3237 121.918 118.7583 124.8705 112.6235 122.5041 119.9325 119.336 120.7316 119.1105 118.0473 122.842 120.6569 118.1148 121.2279 120.7825 118.6104 120.6069 120.6111 118.5811 120.8078 120.5138 120.7601 118.726 120.1236 121.0053 118.8711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 37 37 7 7 7 8 8 8 5 5 5 8 8 8 5 5 7 7 5 5 5 9 9 9 19 19 19 4 4 4 9 9 9 19 19 19 4 4 4 5 5 5 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 24 24 24 25 25 25 2 2 11 11 2 2 10 10 8 8 14 14 8 8 12 12 1 1 8 8 10 10 16 16 10 10 15 15 11 11 31 31 10 10 32 32 12 12 34 34 14 14 35 35 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 11 11 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 8 13 3 22 23 3 22 23 6 26 27 6 26 27 10 11 10 11 6 20 21 6 20 21 6 20 21 2 22 23 2 22 23 2 22 23 28 29 30 28 29 30 28 29 30 7 24 25 7 24 25 7 24 25 2 26 27 2 26 27 2 26 27 12 14 12 14 1 13 1 13 15 16 15 16 17 32 17 32 15 31 15 31 13 33 13 33 18 34 18 34 12 33 12 33 18 35 18 35 17 36 17 36 16 36 16 36 9.1199 -171.3794 59.3261 -63.5653 178.8163 -175.3847 61.7238 -55.8945 -58.1957 -177.519 65.2 175.81 56.4867 -60.7943 125.0051 -55.5882 -108.6985 70.7082 56.5311 -65.5591 177.9379 178.8402 56.7499 -59.7531 -61.4281 176.4816 59.9786 -57.7222 66.799 -175.7353 179.2959 -56.183 61.2828 60.5227 -174.9561 -57.4904 -60.4184 59.6046 178.9736 61.9479 -178.0291 -58.6601 -179.8617 -59.8388 59.5303 -56.0446 65.2044 -178.0331 66.0963 -172.6547 -55.8922 -177.4126 -56.1635 60.5989 56.0305 173.6572 -68.8731 -65.3917 52.235 169.7047 178.5311 -63.8422 53.6275 178.7934 -1.1816 -0.6557 179.3693 0.6814 -178.7721 -179.9222 0.6243 0.2269 -179.7926 -179.7973 0.1832 179.8338 -0.393 -0.1414 179.6318 -179.6529 0.1768 -0.1387 179.6911 0.2685 -179.8426 -179.7117 0.1772 -0.0816 179.9355 179.8987 -0.0842 -0.3179 179.7954 179.861 -0.0257 -0.0051 179.9343 -179.7712 0.1682 -0.0663 179.9937 179.9163 -0.0238 0.111 -179.9477 -179.8296 0.1117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9833 LenP2D= 32307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.01D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00351 0.00451 0.00572 0.00806 0.00909 0.01606 0.01701 0.01711 0.01812 0.01924 0.01943 0.01981 0.02006 0.02053 0.02094 0.02107 0.02163 0.02183 0.02264 0.02431 0.02629 0.02679 0.03886 0.04116 0.04522 0.04656 0.04777 0.05037 0.05369 0.05464 0.05527 0.05756 0.06055 0.06252 0.07379 0.08104 0.08175 0.08427 0.09347 0.09825 0.10467 0.12095 0.13876 0.15185 0.15547 0.15788 0.15946 0.15981 0.16002 0.16003 0.16056 0.16059 0.16319 0.16655 0.17821 0.19233 0.21688 0.21938 0.22224 0.22721 0.23669 0.24718 0.24734 0.24916 0.27197 0.27493 0.28185 0.28433 0.29788 0.30699 0.31146 0.31850 0.32206 0.32377 0.32453 0.32636 0.32891 0.33067 0.33084 0.33132 0.33881 0.34121 0.34190 0.34276 0.34779 0.34890 0.34948 0.34964 0.35069 0.35545 0.36118 0.37128 0.38840 0.39850 0.40595 0.40972 0.42683 0.44668 0.48061 0.48514 0.50276 0.51568 0.54665 0.59617 RFO step: Lambda=-6.34983211D-07. 1 2 3 0.00206178 0.00000139 0.00000000 0.00000312 0.00000295 0.00000295 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.62814 1.92020 2.81219 2.81311 2.74099 2.93029 2.93483 2.91616 2.09560 2.92424 2.10116 2.09244 2.10686 2.08701 2.92567 2.09074 2.09356 2.08545 2.10434 2.72333 2.67518 2.09297 2.08963 2.09043 2.75116 2.71189 2.69466 2.71287 2.70779 2.63034 2.06676 2.64014 2.06368 2.07189 2.63900 2.07293 2.70157 2.07125 2.06960 1.78130 2.01271 2.10416 2.10295 1.91194 1.94925 1.89463 1.92421 1.89185 1.89074 1.95242 1.89517 1.91872 1.90666 1.92772 1.86052 2.00335 1.90005 1.88637 1.86764 1.93031 1.87175 1.93133 1.92229 1.92313 1.92240 1.89859 1.86486 1.98733 1.88620 1.89667 1.93857 1.87824 1.87325 2.22353 1.98107 2.07858 1.93595 1.93720 1.94584 1.87859 1.88179 1.88179 2.06924 2.15841 2.05553 2.06175 2.08397 2.13746 2.08975 2.08525 2.10819 2.07369 2.07636 2.13313 2.11847 2.07498 2.08974 2.11764 2.07190 2.09364 2.11556 2.06819 2.09943 2.10634 2.09054 2.08631 2.08522 2.10390 2.09406 -0.00659 3.13396 0.82695 -1.26540 2.99017 -1.94154 2.24929 0.22168 -0.81915 -2.98182 1.27387 1.94963 -0.21305 -2.24054 1.39040 -1.75312 -1.35884 1.78082 0.95588 -1.14965 3.10428 3.09284 0.98731 -1.04194 -1.10691 3.07075 1.04149 -0.87986 1.23038 -3.01958 -3.03167 -0.92143 1.11180 1.18465 -2.98829 -0.95506 -1.06816 1.01943 3.11765 1.06176 -3.13384 -1.03562 3.12929 -1.06630 1.03192 -0.96623 1.16351 -3.06665 1.13260 -3.02084 -0.96781 -3.10952 -0.97978 1.07325 0.88083 3.01493 -1.22256 -1.24885 0.88525 2.93095 2.99583 -1.15325 0.89244 3.13754 -0.00477 -0.00203 3.13885 0.00170 -3.13881 3.14154 0.00103 0.00153 -3.14044 -3.13939 0.00183 3.14104 -0.00277 -0.00126 3.13812 -3.13994 -0.00005 0.00055 3.14044 0.00003 -3.14090 -3.14117 0.00108 -0.00084 3.14063 3.14037 -0.00134 -0.00108 3.13985 -3.14091 0.00002 -0.00032 3.14065 -3.13968 0.00129 -0.00076 3.14139 3.14095 -0.00008 0.00136 -3.14079 -3.13962 0.00142 0.00001 -0.00027 -0.00007 -0.00003 -0.00007 0.00001 0.00004 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00005 0.00002 0.00007 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00005 0.00001 0.00004 0.00000 0.00002 0.00000 0.00001 0.00014 0.00005 -0.00011 0.00005 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00022 0.00022 0.00000 -0.00005 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00004 -0.00008 0.00004 0.00011 -0.00008 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00007 0.00007 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00006 -0.00004 -0.00005 -0.00004 -0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 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0.00002 -0.00017 0.00018 0.00030 0.00008 0.00019 -0.00045 -0.00034 -0.00034 -0.00023 0.00005 0.00019 0.00024 0.00038 -0.00011 -0.00030 -0.00023 -0.00042 0.00006 -0.00008 0.00018 0.00004 -0.00009 0.00010 -0.00024 -0.00005 0.00024 0.00038 0.00013 0.00026 -0.00017 -0.00014 -0.00003 0.00000 0.00002 -0.00001 -0.00011 -0.00014 0.00003 -0.00056 -0.00016 -0.00015 -0.00028 -0.00003 0.00015 -0.00006 -0.00002 -0.00012 0.00001 0.00001 0.00007 0.00000 0.00012 0.00002 0.00004 0.00008 -0.00008 0.00012 -0.00010 -0.00002 -0.00003 0.00001 -0.00015 0.00004 0.00014 0.00008 -0.00004 -0.00009 -0.00003 0.00002 0.00005 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00091 0.00024 -0.00051 -0.00002 -0.00008 -0.00011 -0.00005 0.00000 -0.00001 0.00025 0.00021 0.00003 -0.00006 -0.00018 0.00001 -0.00001 0.00004 0.00025 -0.00014 0.00013 -0.00019 -0.00008 -0.00001 0.00030 -0.00009 -0.00030 0.00014 -0.00004 -0.00001 0.00006 0.00019 -0.00007 0.00005 -0.00022 -0.00024 0.00031 -0.00007 -0.00024 0.00013 0.00007 0.00006 -0.00002 0.00000 0.00008 -0.00011 0.00004 0.00029 -0.00033 0.00004 -0.00005 0.00008 -0.00003 -0.00006 -0.00007 0.00013 -0.00008 0.00006 0.00002 0.00006 -0.00009 0.00003 -0.00008 0.00003 0.00005 0.00002 0.00005 -0.00007 0.00003 0.00001 -0.00004 0.00224 0.00248 -0.00023 -0.00059 -0.00055 0.00059 0.00022 0.00026 0.00026 0.00031 0.00045 -0.00067 -0.00061 -0.00048 -0.00287 -0.00246 -0.00206 -0.00165 -0.00011 -0.00004 0.00000 -0.00024 -0.00017 -0.00013 -0.00003 0.00005 0.00008 0.00029 0.00072 0.00059 0.00049 0.00091 0.00079 0.00018 0.00061 0.00048 -0.00016 -0.00015 -0.00001 -0.00034 -0.00033 -0.00019 -0.00020 -0.00019 -0.00005 0.00009 -0.00010 -0.00001 0.00014 -0.00005 0.00004 0.00002 -0.00016 -0.00008 -0.00029 -0.00028 -0.00056 -0.00046 -0.00045 -0.00073 -0.00033 -0.00031 -0.00059 0.00039 0.00056 -0.00004 0.00014 -0.00007 -0.00032 0.00029 0.00005 0.00002 0.00020 -0.00015 0.00003 -0.00036 -0.00019 -0.00019 -0.00001 -0.00028 0.00004 -0.00003 0.00029 0.00000 -0.00021 -0.00018 -0.00039 0.00011 -0.00003 0.00029 0.00015 0.00001 0.00022 -0.00033 -0.00012 0.00021 0.00037 0.00003 0.00019 -0.00009 -0.00012 0.00005 0.00002 -0.00007 -0.00004 -0.00023 -0.00020 2.62817 1.91964 2.81203 2.81296 2.74072 2.93026 2.93498 2.91610 2.09558 2.92412 2.10116 2.09245 2.10693 2.08701 2.92579 2.09076 2.09360 2.08553 2.10426 2.72346 2.67508 2.09295 2.08960 2.09043 2.75101 2.71193 2.69479 2.71295 2.70774 2.63025 2.06674 2.64016 2.06373 2.07191 2.63903 2.07292 2.70156 2.07125 2.06960 1.78221 2.01295 2.10365 2.10293 1.91186 1.94913 1.89458 1.92421 1.89184 1.89099 1.95263 1.89520 1.91866 1.90648 1.92773 1.86050 2.00338 1.90030 1.88623 1.86777 1.93012 1.87167 1.93132 1.92259 1.92303 1.92210 1.89872 1.86482 1.98733 1.88626 1.89686 1.93850 1.87828 1.87302 2.22329 1.98137 2.07852 1.93571 1.93733 1.94591 1.87865 1.88176 1.88179 2.06932 2.15830 2.05557 2.06203 2.08365 2.13750 2.08969 2.08533 2.10816 2.07364 2.07629 2.13326 2.11838 2.07504 2.08976 2.11770 2.07181 2.09367 2.11548 2.06822 2.09949 2.10636 2.09058 2.08624 2.08524 2.10392 2.09402 -0.00435 3.13643 0.82672 -1.26600 2.98962 -1.94096 2.24951 0.22194 -0.81889 -2.98151 1.27432 1.94896 -0.21366 -2.24103 1.38754 -1.75559 -1.36090 1.77917 0.95577 -1.14969 3.10428 3.09260 0.98714 -1.04208 -1.10693 3.07079 1.04157 -0.87957 1.23109 -3.01899 -3.03119 -0.92052 1.11258 1.18484 -2.98768 -0.95458 -1.06832 1.01928 3.11764 1.06141 -3.13417 -1.03581 3.12909 -1.06649 1.03187 -0.96614 1.16342 -3.06666 1.13274 -3.02089 -0.96778 -3.10950 -0.97994 1.07316 0.88053 3.01465 -1.22312 -1.24931 0.88480 2.93022 2.99550 -1.15356 0.89185 3.13792 -0.00421 -0.00207 3.13899 0.00163 -3.13913 -3.14136 0.00107 0.00155 -3.14024 -3.13954 0.00186 3.14068 -0.00295 -0.00145 3.13810 -3.14023 -0.00001 0.00052 3.14074 0.00003 -3.14111 -3.14136 0.00069 -0.00073 3.14060 3.14066 -0.00119 -0.00107 3.14007 -3.14124 -0.00010 -0.00011 3.14103 -3.13965 0.00149 -0.00085 3.14127 3.14100 -0.00006 0.00129 -3.14083 -3.13984 0.00122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000038 0.006442 0.002062 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.892606e-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 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 11 37 5 7 8 4 5 9 19 6 20 21 22 23 7 24 25 26 27 10 11 28 29 30 12 14 13 15 16 15 31 17 32 33 18 34 18 35 36 1.3908 1.0161 1.4881 1.4886 1.4505 1.5506 1.553 1.5432 1.1089 1.5474 1.1119 1.1073 1.1149 1.1044 1.5482 1.1064 1.1079 1.1036 1.1136 1.4411 1.4156 1.1076 1.1058 1.1062 1.4559 1.4351 1.426 1.4356 1.4329 1.3919 1.0937 1.3971 1.0921 1.0964 1.3965 1.0969 1.4296 1.0961 1.0952 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 11 5 5 7 4 4 4 5 5 9 3 3 3 6 6 20 2 2 2 3 3 22 4 4 4 7 7 24 2 2 2 6 6 26 2 2 10 3 3 3 28 28 29 8 8 12 1 1 8 10 10 15 11 11 15 10 10 17 12 12 13 12 12 18 14 14 18 16 16 17 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 37 7 8 8 5 9 19 9 19 19 6 20 21 20 21 21 3 22 23 22 23 23 7 24 25 24 25 25 6 26 27 26 27 27 10 11 11 28 29 30 29 30 30 12 14 14 8 13 13 15 16 16 15 31 31 17 32 32 13 33 33 18 34 34 18 35 35 17 36 36 102.061 115.3195 120.5596 120.4901 109.5461 111.6835 108.5541 110.2493 108.395 108.3314 111.8654 108.5854 109.9347 109.2437 110.4503 106.5998 114.7832 108.8651 108.0809 107.008 110.5985 107.2435 110.6569 110.1392 110.187 110.1453 108.7809 106.8485 113.8658 108.0714 108.6714 111.072 107.615 107.3292 127.3991 113.5068 119.094 110.922 110.9931 111.4883 107.6352 107.8184 107.8186 118.5588 123.6679 117.7733 118.1293 119.403 122.4677 119.7336 119.476 120.7904 118.8138 118.9669 122.2192 121.3791 118.8875 119.7332 121.3319 118.7111 119.957 121.2129 118.4984 120.2887 120.6844 119.7789 119.5367 119.4742 120.5448 119.981 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 37 37 7 7 7 8 8 8 5 5 5 8 8 8 5 5 7 7 5 5 5 9 9 9 19 19 19 4 4 4 9 9 9 19 19 19 4 4 4 5 5 5 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 24 24 24 25 25 25 2 2 11 11 2 2 10 10 8 8 14 14 8 8 12 12 1 1 8 8 10 10 16 16 10 10 15 15 11 11 31 31 10 10 32 32 12 12 34 34 14 14 35 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 11 11 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 8 13 3 22 23 3 22 23 6 26 27 6 26 27 10 11 10 11 6 20 21 6 20 21 6 20 21 2 22 23 2 22 23 2 22 23 28 29 30 28 29 30 28 29 30 7 24 25 7 24 25 7 24 25 2 26 27 2 26 27 2 26 27 12 14 12 14 1 13 1 13 15 16 15 16 17 32 17 32 15 31 15 31 13 33 13 33 18 34 18 34 12 33 12 33 18 35 18 35 17 36 17 36 16 36 16 -0.3774 179.5625 47.3808 -72.5022 171.3243 -111.2421 128.8749 12.7014 -46.9336 -170.8457 72.9874 111.7053 -12.2068 -128.3737 79.6641 -100.4466 -77.8557 102.0336 54.768 -65.87 177.8622 177.207 56.5689 -59.6989 -63.4211 175.9409 59.673 -50.4124 70.4955 -173.009 -173.7021 -52.7942 63.7013 67.8757 -171.2164 -54.7209 -61.2012 58.4091 178.6282 60.8341 -179.5556 -59.3365 179.2952 -61.0944 59.1247 -55.361 66.6643 -175.7059 64.8933 -173.0815 -55.4517 -178.1626 -56.1373 61.4925 50.4678 172.7428 -70.0475 -71.5539 50.7211 167.9308 171.6485 -66.0765 51.1332 179.7676 -0.2733 -0.1162 179.8428 0.0973 -179.8406 -180.0033 0.0587 0.0879 -179.9339 -179.8736 0.1046 179.9683 -0.1584 -0.0724 179.8009 -179.9055 -0.0031 0.0317 179.9341 0.0019 -179.9604 -179.976 0.0617 -0.0482 179.945 179.9297 -0.0771 -0.0618 179.9001 -179.9608 0.001 -0.0183 179.9462 -179.8905 0.074 -0.0435 179.9886 179.9634 -0.0045 0.0778 -179.9541 -179.8868 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:9,18,17,6,4,16,14,15,13,7,5,3,12,10,11,8,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:37ONCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2s6;s2;s3;s8;s1s8;s10;s11;s10;s12s13;s12;s14;s16s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.016261 0.000000 4.425364 2.486404 0.000000 4.660453 2.923292 1.540748 0.000000 3.082045 1.499278 1.545313 2.530461 0.000000 4.576310 2.483731 2.517210 1.532611 2.935793 0.000000 3.320929 1.502854 2.948192 2.535085 2.495796 1.535794 0.000000 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H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13227 0.85945 0.94515 0.89604 0.99712 1.17345 1.29851 0.18975 0.39424 0.51825 1.15944 0.83068 0.82516 0.85315 0.90562 1.18400 0.90959 0.07528 0.37912 0.06581 1.17432 0.81413 0.72389 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222.1772999999999 AuxInfo=1/0/N:9,18,17,6,4,16,14,15,13,7,5,3,12,10,11,8,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:37ONCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2s6;s2;s3;s8;s1s8;s10;s11;s10;s12s13;s12;s14;s16s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.651885 0.000000 4.965399 2.562056 0.000000 5.436917 2.951438 1.550645 0.000000 3.477783 1.488146 1.553043 2.535321 0.000000 4.972345 2.545171 2.566393 1.547441 2.963710 0.000000 3.503077 1.488635 2.989051 2.545935 2.515041 1.548197 0.000000 2.407211 1.450470 3.619288 4.209682 2.552128 3.606081 2.551672 0.000000 5.962645 3.893504 1.543166 2.560101 2.540130 3.937892 4.402203 4.920815 0.000000 3.723362 2.592270 4.096205 4.744682 3.453613 4.073546 3.439674 1.441126 5.410485 0.000000 1.390750 2.397058 4.750443 5.346036 3.407797 4.748709 3.420583 1.415642 5.901657 2.462697 0.000000 4.216516 3.875373 5.494691 6.200098 4.745411 5.476059 4.734013 2.490453 6.725039 1.455852 2.825768 0.000000 2.432029 3.746014 5.988906 6.659484 4.705628 5.986531 4.714374 2.490920 7.114350 2.882415 1.425951 2.465049 0.000000 4.941929 3.117948 3.749986 4.308325 3.685924 3.716142 3.662154 2.535608 5.056261 1.435071 3.803614 2.475077 4.315741 0.000000 3.692806 4.296866 6.279952 7.000124 5.230927 6.270017 5.229251 2.856868 7.452192 2.500713 2.425692 1.435587 1.391917 3.791832 0.000000 5.649414 5.082450 6.338544 7.040098 5.844909 6.314794 5.827098 3.799731 7.524636 2.495128 4.258666 1.432899 3.771531 2.829718 2.494016 0.000000 6.176966 4.513671 4.904253 5.450844 5.009564 4.869250 4.982788 3.806932 6.080682 2.469668 4.930996 2.842530 5.141696 1.397102 4.278117 2.441026 0.000000 6.484494 5.346846 6.107792 6.740278 5.963949 6.077345 5.939668 4.314187 7.261327 2.873885 5.124336 2.465230 4.929914 2.456452 3.775414 1.396497 1.429608 0.000000 5.345559 2.871681 1.108943 2.174532 2.174547 2.822433 3.375544 3.554662 2.165076 3.623682 4.838389 4.978455 5.915496 2.977093 5.957104 5.621483 3.969677 5.224215 0.000000 5.468216 3.312770 2.177111 1.111884 2.805408 2.182892 2.821702 4.719621 2.761944 5.499109 5.656138 6.934702 7.045310 5.261239 7.573538 7.897789 6.474791 7.715005 3.086159 0.000000 6.522814 3.978856 2.191200 1.107272 3.501684 2.194985 3.511716 5.134003 2.806289 5.461579 6.351451 6.906427 7.616800 4.768852 7.836612 7.586487 5.720673 7.096387 2.507340 1.779265 0.000000 3.502117 2.128502 2.160530 2.825214 1.114903 3.424598 2.871704 3.318894 2.681390 4.428212 3.854369 5.657379 5.210422 4.771902 5.953302 6.842260 6.113346 7.043564 3.070878 2.638802 3.822308 0.000000 3.510446 2.110551 2.199658 3.500917 1.104398 3.942520 3.434361 2.588508 2.822696 3.325727 3.285675 4.425905 4.393467 3.686126 4.847305 5.491756 4.899959 5.697374 2.484061 3.833890 4.353895 1.786813 0.000000 5.394163 2.906194 2.871423 2.190331 3.408448 1.106371 2.191076 3.593473 4.298481 3.650228 4.883992 5.005334 5.959655 2.984268 5.993382 5.637371 3.964937 5.226703 2.680534 3.100343 2.512910 4.125941 4.198869 0.000000 5.658582 3.473447 3.524610 2.192063 3.954095 1.107867 2.174557 4.524075 4.743679 5.008280 5.555238 6.352081 6.781236 4.645441 7.103290 7.161013 5.703715 6.898674 3.841633 2.493541 2.548446 4.230663 4.983375 1.778188 0.000000 3.556984 2.110241 3.963853 3.509942 3.432910 2.200767 1.103573 2.586247 5.435599 3.296980 3.309736 4.402050 4.410540 3.639221 4.843401 5.455295 4.846640 5.648395 4.155391 3.852358 4.362559 3.861000 4.203149 2.489039 2.565580 0.000000 3.521537 2.125432 3.452601 2.843299 2.872318 2.163422 1.113569 3.312752 4.642417 4.411654 3.858953 5.640976 5.210872 4.749723 5.944235 6.820438 6.087374 7.017538 4.103462 2.666817 3.840544 2.786026 3.859440 3.081752 2.419801 1.786055 0.000000 5.963147 4.164232 2.197426 2.831680 2.802776 4.249900 4.570735 5.344820 1.107550 6.066750 6.156948 7.385557 7.445693 5.883624 7.964431 8.312995 7.008340 8.161954 3.096549 2.575393 3.185952 2.477163 3.206932 4.845198 4.917303 5.662209 4.541196 0.000000 6.978202 4.739143 2.196993 2.809792 3.511689 4.264935 5.047978 5.753810 1.105784 6.077154 6.843187 7.408960 8.036511 5.487367 8.266449 8.068910 6.359165 7.626945 2.521647 3.099047 2.601907 3.712920 3.831254 4.508466 4.948983 6.050988 5.330501 1.786475 0.000000 6.033160 4.227483 2.203562 3.529622 2.798651 4.762223 5.036457 5.014290 1.106206 5.416972 5.900974 6.595028 6.988459 5.143581 7.274904 7.349335 6.080669 7.138690 2.516439 3.789971 3.817584 3.019855 2.630252 5.006807 5.667598 6.016152 5.345415 1.788902 1.787477 0.000000 2.650683 4.573351 6.865968 7.523162 5.483787 6.868140 5.497351 3.464414 7.916619 3.975413 2.177169 3.469246 1.093684 5.409222 2.181021 4.672214 6.213954 5.913015 6.885498 7.801725 8.524207 5.828515 5.151796 6.932317 7.608720 5.178710 5.833764 8.147361 8.889590 7.761901 0.000000 5.092971 2.803116 2.880591 3.304096 3.160561 2.841718 3.136678 2.772252 4.229740 2.183158 4.174725 3.465815 4.969949 1.092051 4.676706 3.921715 2.158207 3.444140 2.092313 4.316668 3.688392 4.225917 3.395747 2.092840 3.801278 3.350800 4.206371 5.063593 4.570899 4.486265 6.043789 0.000000 4.586841 5.392611 7.338646 8.081551 6.301076 7.328827 6.298585 3.953215 8.477630 3.487087 3.425837 2.185234 2.159543 4.658392 1.096396 2.709209 4.899732 4.101790 6.967381 8.668879 8.896569 7.012724 5.855226 7.002073 8.140409 5.849972 7.002561 9.008315 9.281573 8.240365 2.522630 5.620247 0.000000 6.247263 6.027229 7.387699 8.115333 6.811242 7.366112 6.795062 4.668896 8.540164 3.481727 4.877562 2.180925 4.092772 3.926634 2.704597 1.096950 3.441402 2.167658 6.686694 8.948976 8.680184 7.769976 6.390436 6.704058 8.189638 6.357533 7.748630 9.313044 9.108609 8.304887 4.812754 5.018649 2.455734 0.000000 7.097399 5.177089 5.104442 5.543446 5.518839 5.066324 5.489616 4.694355 6.178194 3.459229 5.912530 3.938573 6.214441 2.162011 5.374156 3.430183 1.096056 2.188618 4.078797 6.628844 5.598092 6.619866 5.483812 4.060678 5.822969 5.426377 6.592656 7.170249 6.264569 6.231226 7.293341 2.483082 5.977287 4.343483 0.000000 7.561482 6.421568 7.026868 7.641375 6.990792 6.995118 6.964569 5.409370 8.117517 3.968993 6.191938 3.459723 5.901063 3.443588 4.660914 2.168910 2.192712 1.095183 6.077840 8.654565 7.897883 8.083108 6.702779 6.074364 7.771661 6.650301 8.055032 9.066751 8.394184 7.965267 6.834939 4.341312 4.801271 2.506341 2.517224 0.000000 1.016124 1.953312 4.152998 4.520563 2.702580 4.155201 2.724696 2.284752 5.149643 3.721896 1.886072 4.537653 3.209973 4.726643 4.311444 5.944178 6.060582 6.587729 4.666086 4.477027 5.620640 2.614208 2.983583 4.708420 4.830363 3.021762 2.632010 5.088855 6.148088 5.345916 3.608651 4.661266 5.301315 6.677066 6.879260 7.682063 0.000000 0.6062289 0.3293071 0.2516626 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= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9904 LenP2D= 32668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.14D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -749.741022473122 -749.843590917003 -0.102568443881 -750.037898712828 -0.194307795826 -750.045864718881 -0.007966006053 -750.057744484082 -0.011879765201 -750.058866752128 -0.001122268045 -750.058931640443 -0.000064888315 -750.058945561711 -0.000013921269 -750.058979623450 -0.000034061738 -750.058979766373 -0.000000142923 -750.058980065113 -0.000000298740 -750.058980281905 -0.000000216792 -750.058980296154 -0.000000014249 -750.058980296831 -0.000000000678 -750.058980296993 -0.000000000161 -750.058980297019 -0.000000000026 -750.058980297009 0.000000000010 -750.058980297 17 7.467073593778e+02 -4.358892140995e+03 1.554810326476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.17323600e-01 3.10742185e-01 6.46197195e-03 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029617697 -0.011299740 -0.003999399 0.006969799 -0.021375471 -0.003041018 0.001932644 -0.002799560 0.003728994 0.000892670 0.005149335 0.000247125 -0.006360786 0.020117924 0.000954638 0.000531555 0.003624375 -0.008384577 -0.004778558 0.013580053 -0.000156412 -0.007439968 0.021353354 0.003924911 0.001308238 0.003061977 0.003927747 0.011400498 0.002652386 -0.000915785 -0.010751221 -0.006305147 0.000878437 -0.016860803 -0.006003589 0.000638425 0.009527862 -0.002465688 -0.000933033 0.018619469 -0.006432310 -0.002439057 -0.014191516 0.008304769 0.001684483 -0.000232406 -0.015755604 -0.001558951 -0.013330457 0.009924160 0.001980845 -0.002625063 0.017026318 0.001866291 -0.000405014 -0.006814851 -0.002160636 -0.000624776 -0.004059493 0.000417947 0.000639122 0.001094419 0.000811465 0.008178119 -0.000331407 0.002778647 0.001734427 -0.001777543 -0.004068154 -0.001006965 -0.001645107 0.001199201 -0.000195891 -0.001140421 -0.001704526 0.002958688 -0.002721044 0.003299080 0.001778989 -0.004260500 -0.000154049 0.001300078 -0.007218758 -0.002767042 0.005157208 0.003823258 -0.000460921 -0.002865361 -0.000070121 0.006344359 0.000671566 -0.002950599 -0.000203832 0.001013365 -0.001372628 -0.000030184 -0.003577655 -0.001742088 0.000136584 -0.004807176 -0.002360392 0.000176175 0.001173270 0.004821526 0.000446530 -0.004979462 0.002117544 0.000639557 -0.010372184 -0.005749340 -0.003103864 0.029617697 0.007183670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -750.071728474496 -750.071754029154 -0.000025554657 -750.071753458949 0.000000570204 -750.071754172791 -0.000000713841 -750.071754202057 -0.000000029266 -750.071754205760 -0.000000003703 -750.071754206184 -0.000000000424 -750.071754206223 -0.000000000040 -750.071754206217 0.000000000007 -750.071754206 9 7.461509037913e+02 -4.364859857841e+03 1.558095172999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.774454 -14.006170 -9.958097 -9.931975 -9.928067 -9.926021 -9.917515 -9.912353 -9.907717 -9.904520 -9.904226 -9.904035 -9.903536 -9.901357 -9.900188 -9.896415 -9.896102 -9.886928 -0.961437 -0.847322 -0.787389 -0.742291 -0.731293 -0.698546 -0.689464 -0.666506 -0.646923 -0.621753 -0.591036 -0.562271 -0.549846 -0.546741 -0.528469 -0.498895 -0.478810 -0.467002 -0.456164 -0.433526 -0.422882 -0.405319 -0.404965 -0.398694 -0.392332 -0.385807 -0.375597 -0.363048 -0.356116 -0.355493 -0.347082 -0.338429 -0.334835 -0.328443 -0.320426 -0.319810 -0.306084 -0.300897 -0.292009 -0.284031 -0.281164 -0.274621 -0.266438 -0.246399 -0.206579 -0.179599 -0.178274 -0.066952 -0.032787 -0.008019 0.053324 0.055837 0.071252 0.081969 0.087118 0.102854 0.106460 0.111221 0.119344 0.121472 0.125386 0.134109 0.138988 0.140976 0.143892 0.149813 0.155234 0.165314 0.167034 0.173141 0.179851 0.184778 0.186129 0.188819 0.198296 0.203926 0.206053 0.220393 0.225620 0.230203 0.236077 0.240237 0.243045 0.247202 0.261043 0.270158 0.273598 0.278181 0.287945 0.293336 0.300728 0.304055 0.317023 0.325146 0.327596 0.339290 0.342244 0.353483 0.357654 0.365002 0.366539 0.371493 0.377085 0.382503 0.385566 0.390526 0.396289 0.402080 0.406086 0.414237 0.424345 0.429030 0.431890 0.435478 0.444912 0.452576 0.458878 0.472272 0.476322 0.490357 0.495565 0.512649 0.525166 0.538651 0.539405 0.553142 0.565773 0.576890 0.598783 0.601349 0.616492 0.638701 0.654320 0.677315 0.692861 0.706634 0.716059 0.751751 0.771719 0.788701 0.799336 0.816137 0.846835 0.855758 0.876350 0.884527 0.917457 0.930999 0.952123 0.965936 0.978687 0.987458 0.991895 1.008705 1.012867 1.018091 1.036244 1.045305 1.061273 1.071286 1.092762 1.109794 1.136675 1.137422 1.151478 1.158577 1.168549 1.176655 1.194749 1.205647 1.215723 1.232853 1.260695 1.289570 1.336360 1.362184 1.411614 1.452853 1.467907 1.511204 1.558003 1.765430 22.280945 22.477352 22.495657 22.564070 22.575998 22.586669 22.603607 22.623995 22.642093 22.671293 22.676920 22.693368 22.699175 22.743577 22.783880 22.802569 31.574547 41.556035 29.116250 22.049157 15.954791 15.955080 15.958975 15.958431 15.953467 15.953457 15.954291 15.955574 15.954291 15.958562 15.954226 15.955870 15.953531 15.957532 15.957766 15.956874 2.507087 1.786344 1.499283 1.518517 1.461678 1.457572 1.577806 1.693923 1.683394 1.422360 1.556360 1.482273 1.424584 1.610639 1.382260 1.287746 1.509257 1.234074 1.446168 1.138519 1.116650 1.228090 1.300619 1.445817 1.108281 1.206709 1.243043 1.386282 1.130667 1.250467 1.137792 1.314502 1.272456 1.149966 1.499031 1.570647 1.314530 1.248698 1.636756 1.584597 1.311271 1.283981 1.264850 1.226776 1.322346 1.613648 1.769014 1.448770 1.546610 1.455636 1.358896 1.730452 1.299729 1.083579 1.607319 1.137984 1.183337 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13233 0.85938 0.95049 0.90165 1.02224 1.15243 1.27321 0.23571 0.36809 0.50794 1.15914 0.83121 0.79316 0.78271 0.91409 1.23464 0.92348 0.07035 0.50186 0.10378 1.17433 0.81411 0.72461 0.53706 0.88075 0.87168 0.86012 0.04519 0.07947 0.02305 1.17431 0.81422 0.72256 0.63169 0.87875 0.91541 0.85864 0.14236 0.21676 0.06834 1.17437 0.81415 0.73031 0.64622 0.87879 0.89835 0.84042 0.14215 0.13767 0.14683 1.17429 0.81418 0.72214 0.63427 0.89022 0.87379 0.89513 0.13649 0.11601 0.14266 1.17435 0.81421 0.73123 0.63023 0.92845 0.88231 0.80848 0.17757 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0.51265 0.28519 0.51468 0.25487 0.51495 0.28330 0.50963 0.28359 0.51026 0.27185 0.51046 0.27227 0.51150 0.23764 0.51897 0.25835 0.51569 0.24521 0.51640 0.24463 0.51669 0.25911 0.51622 0.25648 0.46122 0.16149 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.403472 -0.314408 -0.010377 -0.423054 -0.409279 -0.399187 -0.393832 0.112017 -0.735693 0.297252 0.120215 0.419043 -0.379035 -0.363541 -0.448080 -0.441521 -0.273502 -0.253444 0.211663 0.181671 0.218666 0.194491 0.228523 0.208204 0.202152 0.230454 0.201747 0.206772 0.217889 0.217273 0.250861 0.222683 0.239095 0.238963 0.224203 0.227300 0.377287 0.00000 5.86537028e-01 8.15021925e-01 4.40038320e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4908 2.0716 0.1118 2.5547 -94.6693 -110.9493 -109.8112 1.3503 -2.7416 -0.5019 10.4739 -5.8060 -4.6679 1.3503 -2.7416 -0.5019 -77.7259 58.2953 -0.0816 -28.5295 -6.9282 6.3028 -2.3589 4.0595 13.9357 -2.9788 -3663.2519 -1836.3413 -712.3595 -108.6954 -16.4045 -89.4063 -135.0259 40.2274 -146.9165 -858.8593 -790.9842 -442.3427 -21.0780 2.3130 -37.5424 0 -750.0717542 4.968E-9 4.74E-5 7.787125,-4.3166503,-3.4704748,1.0039069,-2.0383244,-0.3731454 C01 [X(C16H19N1O1)] 0.586537 0.8150219 0.0440038 @ 0.000176746 0.000182730 -0.000079731 0.000030466 0.000048667 -0.000071596 0.000001556 0.000068259 0.000051725 -0.000034043 -0.000018845 -0.000013877 -0.000089772 -0.000013005 -0.000057277 0.000038537 0.000033971 0.000030205 0.000000453 -0.000043684 0.000099826 0.000074203 -0.000038605 0.000010600 0.000027840 0.000021820 -0.000002843 -0.000064982 -0.000025287 0.000030726 0.000038010 0.000027746 0.000003962 0.000034774 0.000052710 0.000014470 -0.000072842 -0.000053917 0.000017508 0.000043260 -0.000009734 -0.000001023 0.000041670 -0.000035751 -0.000013061 -0.000033756 -0.000047375 -0.000003994 -0.000003051 0.000008008 0.000009768 0.000000631 0.000012077 0.000005850 -0.000025959 -0.000001072 -0.000038754 -0.000002536 0.000008579 -0.000012041 -0.000006974 0.000011022 -0.000008265 0.000037800 -0.000016005 0.000032736 0.000002345 0.000001399 -0.000009300 -0.000034043 -0.000003297 -0.000026936 -0.000000148 0.000006937 -0.000014131 -0.000004063 0.000010352 -0.000023122 -0.000017799 0.000023134 -0.000043259 -0.000025148 -0.000000063 -0.000027174 -0.000002087 0.000002324 -0.000000296 0.000008677 0.000007073 0.000006426 0.000017307 -0.000001338 0.000011943 0.000046639 0.000000411 0.000017194 -0.000007221 -0.000003277 0.000020233 -0.000000703 -0.000009583 0.000008087 -0.000017592 0.000004086 -0.000007598 -0.000005068 -0.000001873 0.000006082 -0.000173128 -0.000208594 0.000076935 222.1772999999999 AuxInfo=1/0/N:9,18,17,6,4,16,14,15,13,7,5,3,12,10,11,8,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:37ONCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2s6;s2;s3;s8;s1s8;s10;s11;s10;s12s13;s12;s14;s16s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000241242 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:9,18,17,6,4,16,14,15,13,7,5,3,12,10,11,8,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:37ONCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2s6;s2;s3;s8;s1s8;s10;s11;s10;s12s13;s12;s14;s16s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8078.inp" -scrdir="/scratch/" chk=000241242-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 000241242 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000477 0.000103 0.063854 0.018800 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.165529e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1310.5420636184 218 508 218 65 65 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:9,18,17,6,4,16,14,15,13,7,5,3,12,10,11,8,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:37ONCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2s6;s2;s3;s8;s1s8;s10;s11;s10;s12s13;s12;s14;s16s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.651885 0.000000 4.965399 2.562057 0.000000 5.436917 2.951439 1.550644 0.000000 3.477783 1.488146 1.553044 2.535321 0.000000 4.972345 2.545171 2.566393 1.547441 2.963711 0.000000 3.503076 1.488635 2.989051 2.545935 2.515041 1.548198 0.000000 2.407210 1.450470 3.619288 4.209682 2.552129 3.606081 2.551672 0.000000 5.962645 3.893504 1.543165 2.560100 2.540130 3.937891 4.402203 4.920815 0.000000 3.723361 2.592269 4.096205 4.744682 3.453613 4.073546 3.439673 1.441125 5.410484 0.000000 1.390749 2.397058 4.750443 5.346036 3.407796 4.748710 3.420582 1.415642 5.901656 2.462698 0.000000 4.216515 3.875373 5.494690 6.200097 4.745411 5.476059 4.734013 2.490452 6.725038 1.455852 2.825768 0.000000 2.432028 3.746014 5.988905 6.659483 4.705627 5.986530 4.714373 2.490919 7.114349 2.882414 1.425951 2.465049 0.000000 4.941928 3.117948 3.749986 4.308324 3.685924 3.716141 3.662153 2.535607 5.056260 1.435070 3.803614 2.475077 4.315740 0.000000 3.692806 4.296865 6.279952 7.000123 5.230926 6.270017 5.229251 2.856868 7.452191 2.500713 2.425692 1.435587 1.391917 3.791832 0.000000 5.649414 5.082450 6.338544 7.040098 5.844910 6.314794 5.827098 3.799730 7.524636 2.495128 4.258667 1.432899 3.771530 2.829719 2.494015 0.000000 6.176965 4.513670 4.904253 5.450843 5.009564 4.869250 4.982787 3.806931 6.080681 2.469668 4.930996 2.842530 5.141696 1.397103 4.278116 2.441027 0.000000 6.484493 5.346846 6.107792 6.740277 5.963949 6.077344 5.939668 4.314186 7.261326 2.873885 5.124336 2.465230 4.929913 2.456453 3.775414 1.396497 1.429608 0.000000 5.345559 2.871681 1.108943 2.174532 2.174548 2.822433 3.375544 3.554663 2.165075 3.623682 4.838389 4.978455 5.915497 2.977093 5.957105 5.621484 3.969677 5.224215 0.000000 5.468216 3.312771 2.177111 1.111885 2.805409 2.182893 2.821702 4.719622 2.761944 5.499109 5.656138 6.934702 7.045310 5.261239 7.573538 7.897789 6.474791 7.715006 3.086159 0.000000 6.522814 3.978856 2.191200 1.107272 3.501685 2.194985 3.511717 5.134003 2.806288 5.461579 6.351451 6.906427 7.616800 4.768852 7.836612 7.586487 5.720673 7.096387 2.507339 1.779265 0.000000 3.502117 2.128503 2.160531 2.825215 1.114903 3.424599 2.871705 3.318895 2.681390 4.428212 3.854369 5.657379 5.210421 4.771902 5.953302 6.842260 6.113345 7.043564 3.070878 2.638803 3.822308 0.000000 3.510446 2.110552 2.199658 3.500917 1.104398 3.942520 3.434361 2.588509 2.822695 3.325728 3.285675 4.425904 4.393467 3.686126 4.847305 5.491756 4.899959 5.697374 2.484061 3.833890 4.353895 1.786813 0.000000 5.394163 2.906194 2.871423 2.190330 3.408448 1.106370 2.191076 3.593474 4.298480 3.650228 4.883993 5.005334 5.959655 2.984268 5.993383 5.637372 3.964937 5.226704 2.680534 3.100343 2.512910 4.125941 4.198869 0.000000 5.658582 3.473447 3.524610 2.192062 3.954095 1.107867 2.174558 4.524075 4.743678 5.008279 5.555238 6.352080 6.781235 4.645440 7.103290 7.161013 5.703715 6.898674 3.841633 2.493541 2.548446 4.230663 4.983375 1.778187 0.000000 3.556984 2.110241 3.963853 3.509942 3.432911 2.200767 1.103573 2.586248 5.435599 3.296980 3.309736 4.402050 4.410540 3.639221 4.843401 5.455296 4.846640 5.648395 4.155391 3.852358 4.362559 3.861000 4.203150 2.489039 2.565579 0.000000 3.521537 2.125432 3.452601 2.843300 2.872319 2.163423 1.113569 3.312752 4.642417 4.411654 3.858953 5.640975 5.210872 4.749723 5.944235 6.820438 6.087374 7.017538 4.103462 2.666818 3.840545 2.786027 3.859440 3.081752 2.419801 1.786055 0.000000 5.963147 4.164232 2.197426 2.831680 2.802776 4.249900 4.570735 5.344821 1.107551 6.066750 6.156948 7.385556 7.445693 5.883624 7.964431 8.312995 7.008340 8.161954 3.096549 2.575393 3.185951 2.477163 3.206932 4.845197 4.917302 5.662209 4.541196 0.000000 6.978201 4.739144 2.196993 2.809791 3.511689 4.264935 5.047978 5.753810 1.105784 6.077153 6.843187 7.408960 8.036510 5.487366 8.266449 8.068910 6.359165 7.626944 2.521646 3.099047 2.601906 3.712920 3.831254 4.508465 4.948983 6.050988 5.330501 1.786475 0.000000 6.033160 4.227484 2.203562 3.529622 2.798651 4.762223 5.036457 5.014290 1.106206 5.416972 5.900974 6.595028 6.988459 5.143581 7.274904 7.349335 6.080669 7.138690 2.516438 3.789972 3.817584 3.019855 2.630252 5.006806 5.667598 6.016153 5.345416 1.788903 1.787477 0.000000 2.650683 4.573350 6.865968 7.523162 5.483787 6.868140 5.497350 3.464413 7.916619 3.975413 2.177169 3.469246 1.093685 5.409223 2.181022 4.672214 6.213954 5.913015 6.885498 7.801725 8.524208 5.828514 5.151796 6.932318 7.608720 5.178711 5.833764 8.147361 8.889590 7.761901 0.000000 5.092971 2.803116 2.880591 3.304096 3.160561 2.841718 3.136678 2.772252 4.229740 2.183158 4.174725 3.465815 4.969949 1.092051 4.676706 3.921715 2.158207 3.444139 2.092314 4.316669 3.688393 4.225918 3.395747 2.092841 3.801278 3.350801 4.206371 5.063593 4.570899 4.486264 6.043789 0.000000 4.586840 5.392611 7.338646 8.081551 6.301076 7.328827 6.298584 3.953214 8.477629 3.487087 3.425837 2.185235 2.159542 4.658393 1.096396 2.709209 4.899732 4.101790 6.967382 8.668879 8.896570 7.012724 5.855226 7.002074 8.140409 5.849973 7.002561 9.008315 9.281573 8.240364 2.522630 5.620247 0.000000 6.247263 6.027228 7.387699 8.115332 6.811242 7.366112 6.795061 4.668895 8.540163 3.481727 4.877563 2.180925 4.092772 3.926635 2.704597 1.096949 3.441402 2.167658 6.686695 8.948976 8.680184 7.769975 6.390436 6.704058 8.189638 6.357533 7.748630 9.313044 9.108609 8.304887 4.812754 5.018649 2.455734 0.000000 7.097398 5.177089 5.104442 5.543445 5.518839 5.066323 5.489616 4.694355 6.178193 3.459229 5.912530 3.938573 6.214441 2.162011 5.374156 3.430183 1.096056 2.188618 4.078797 6.628845 5.598092 6.619866 5.483812 4.060678 5.822969 5.426378 6.592657 7.170249 6.264568 6.231225 7.293342 2.483082 5.977288 4.343483 0.000000 7.561481 6.421568 7.026868 7.641375 6.990793 6.995118 6.964569 5.409370 8.117516 3.968993 6.191938 3.459724 5.901063 3.443589 4.660914 2.168910 2.192712 1.095184 6.077840 8.654566 7.897883 8.083108 6.702779 6.074365 7.771661 6.650302 8.055032 9.066752 8.394184 7.965267 6.834939 4.341312 4.801271 2.506341 2.517224 0.000000 1.016124 1.953312 4.152999 4.520563 2.702580 4.155201 2.724696 2.284753 5.149643 3.721896 1.886072 4.537653 3.209973 4.726644 4.311444 5.944178 6.060582 6.587729 4.666086 4.477028 5.620640 2.614208 2.983584 4.708421 4.830363 3.021762 2.632010 5.088855 6.148088 5.345917 3.608651 4.661267 5.301316 6.677067 6.879260 7.682064 0.000000 C16H19NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:9,18,17,6,4,16,14,15,13,7,5,3,12,10,11,8,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:37ONCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2s6;s2;s3;s8;s1s8;s10;s11;s10;s12s13;s12;s14;s16s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6062290 0.3293071 0.2516626 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= 10731 NPrTT= 54391 LenC2= 9904 LenP2D= 32668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.14D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -749.774918040095 -749.865509690061 -0.090591649966 -750.043294777252 -0.177785087191 -750.054923953298 -0.011629176046 -750.069773135731 -0.014849182433 -750.071484567593 -0.001711431863 -750.071625904654 -0.000141337060 -750.071639491180 -0.000013586527 -750.071820075219 -0.000180584038 -750.071819826694 0.000000248525 -750.071820617021 -0.000000790327 -750.071820853527 -0.000000236506 -750.071820878820 -0.000000025293 -750.071820880200 -0.000000001380 -750.071820880307 -0.000000000107 -750.071820880331 -0.000000000024 -750.071820880343 -0.000000000012 -750.071820880 17 7.461507419283e+02 -4.364859839866e+03 1.558095213439e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 939524096 MDV= 654435665 LenX= 654435665 LenY= 654387700 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= 23871 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186703. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 6.14D+02 1.36D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 1.09D+02 1.55D+00. 111 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 7.39D-01 7.74D-02. 111 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 3.34D-04 1.22D-03. 64 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 5.42D-08 3.70D-05. 5 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 7.41D-12 4.31D-07. 2 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 2.44D-15 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 515 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.978 8.101 217.417 7.235 -4.364 114.524 384.918 26.620 492.392 23.964 -16.312 177.394 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3105.400S 2018-01-19T13:47:32.000+01:00 -18.77445 -14.00616 -9.95810 -9.93198 -9.92807 -9.92603 -9.91751 -9.91236 -9.90772 -9.90452 -9.90422 -9.90405 -9.90354 -9.90136 -9.90018 -9.89642 -9.89611 -9.88694 -0.96143 -0.84732 -0.78739 -0.74229 -0.73130 -0.69855 -0.68946 -0.66651 -0.64692 -0.62176 -0.59104 -0.56227 -0.54985 -0.54674 -0.52847 -0.49889 -0.47881 -0.46700 -0.45616 -0.43353 -0.42289 -0.40532 -0.40496 -0.39869 -0.39234 -0.38581 -0.37560 -0.36305 -0.35612 -0.35549 -0.34708 -0.33843 -0.33484 -0.32845 -0.32042 -0.31981 -0.30608 -0.30090 -0.29201 -0.28403 -0.28117 -0.27462 -0.26644 -0.24640 -0.20658 -0.17960 -0.17827 -0.06695 -0.03278 -0.00802 0.05332 0.05583 0.07125 0.08197 0.08712 0.10285 0.10646 0.11122 0.11934 0.12147 0.12539 0.13410 0.13899 0.14097 0.14389 0.14981 0.15523 0.16531 0.16703 0.17314 0.17984 0.18478 0.18613 0.18882 0.19829 0.20392 0.20605 0.22040 0.22563 0.23020 0.23607 0.24024 0.24305 0.24720 0.26104 0.27015 0.27357 0.27818 0.28793 0.29333 0.30073 0.30405 0.31701 0.32514 0.32760 0.33929 0.34222 0.35348 0.35764 0.36501 0.36653 0.37149 0.37709 0.38250 0.38557 0.39051 0.39627 0.40205 0.40606 0.41424 0.42432 0.42902 0.43190 0.43549 0.44492 0.45258 0.45886 0.47227 0.47632 0.49036 0.49555 0.51263 0.52516 0.53867 0.53941 0.55315 0.56576 0.57688 0.59880 0.60134 0.61648 0.63868 0.65432 0.67730 0.69287 0.70661 0.71607 0.75178 0.77169 0.78867 0.79933 0.81615 0.84684 0.85577 0.87635 0.88454 0.91747 0.93100 0.95211 0.96593 0.97869 0.98744 0.99188 1.00871 1.01286 1.01807 1.03627 1.04530 1.06129 1.07129 1.09278 1.10979 1.13666 1.13741 1.15144 1.15858 1.16855 1.17665 1.19475 1.20562 1.21572 1.23285 1.26067 1.28956 1.33638 1.36217 1.41159 1.45284 1.46790 1.51120 1.55802 1.76540 22.28095 22.47735 22.49565 22.56407 22.57600 22.58667 22.60361 22.62399 22.64209 22.67129 22.67691 22.69337 22.69918 22.74358 22.78388 22.80257 31.57455 41.55604 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.403428 -0.314364 -0.010519 -0.422903 -0.409329 -0.399257 -0.393752 0.111826 -0.735689 0.297343 0.120097 0.419089 -0.379021 -0.363576 -0.448065 -0.441539 -0.273566 -0.253406 0.211662 0.181646 0.218667 0.194551 0.228545 0.208191 0.202166 0.230464 0.201743 0.206801 0.217912 0.217292 0.250873 0.222716 0.239098 0.238961 0.224231 0.227270 0.377269 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C C C C C C C C C C -0.026159 -0.314364 0.201143 -0.022589 0.013767 0.011100 0.038455 0.111826 -0.093684 0.297343 0.120097 0.419089 -0.128148 -0.140861 -0.208967 -0.202577 -0.049335 -0.026136 0.00000 6.66797465e-01 -7.42107037e-01 1.23369688e-01 2.18977787e+02 8.10126651e+00 2.17416999e+02 7.23459866e+00 -4.36377697e+00 1.14524304e+02 -0.0009 -0.0007 -0.0004 5.1288 9.0827 15.7480 35.7706 60.3478 69.5647 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.6645 60.3132 69.5010 123.2953 144.8606 159.1654 180.0370 208.9465 215.7647 244.6055 265.8741 299.3954 316.8650 356.8964 370.8604 405.7016 415.1132 430.7967 448.9565 478.0782 516.1996 521.3562 528.3388 580.2713 615.5659 672.7711 692.3017 718.1496 757.0204 773.5455 793.6626 810.5788 818.6309 828.1398 840.4326 868.7489 876.5307 885.0008 900.3853 948.8013 951.8061 964.5441 970.0255 972.0327 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