Gaussian 09 GINC-KIMIK2035 CBGUSER 000274326 EM64L-G09RevD.01 12-Mar-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 259.62629999999984 0 1 AuxInfo=1/0/N:16,13,14,7,6,12,15,19,18,9,8,10,11,5,17,1,4,3,2/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClO1NNC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s5;s3s10;s8;s9;s10;s11s12;s13s14;s2s3s4;s4;s1s18;s6;s6;s7;s7;s12;s13;s14;s15;s16;s3;s4;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21313.inp" -scrdir="/scratch/" chk=000274326.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 000274326 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 16 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 9 10 10 11 12 12 13 13 14 14 15 16 18 18 18 19 19 19 17 11 17 29 17 18 30 8 9 10 7 8 20 21 9 22 23 12 13 11 14 15 15 24 16 25 16 26 27 28 19 31 32 33 34 1.7929 1.2203 1.4327 1.4131 1.0228 1.4286 1.4827 1.0224 1.4329 1.4348 1.398 1.5641 1.5076 1.104 1.104 1.5078 1.1041 1.1041 1.3675 1.3683 1.4497 1.4321 1.3849 1.4285 1.0871 1.4321 1.0855 1.3775 1.0871 1.0974 1.0903 1.5268 1.1154 1.1211 1.1089 1.106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 17 17 17 18 8 8 9 7 7 7 8 8 20 6 6 6 9 9 22 5 5 6 5 5 7 5 5 11 3 3 10 8 8 15 9 9 16 10 10 16 11 11 12 13 13 14 2 2 3 4 4 4 19 19 31 1 1 1 18 18 33 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 29 29 18 30 30 9 10 10 8 20 21 20 21 21 9 22 23 22 23 23 6 12 12 7 13 13 11 14 14 10 15 15 15 24 24 16 25 25 16 26 26 12 27 27 14 28 28 3 4 4 19 31 32 31 32 32 18 33 34 33 34 34 124.7187 115.4243 119.1112 116.1555 118.7306 113.5384 112.0288 124.4211 123.55 105.6322 111.0166 111.013 111.2311 111.225 106.7991 105.6788 111.0227 111.0255 111.2283 111.2298 106.7337 108.3749 118.6987 132.9263 108.2853 119.1149 132.5998 115.2708 116.0835 128.6456 116.683 122.9033 120.4028 119.0024 122.3682 118.6293 118.2805 122.4085 119.3111 120.4109 119.3961 120.193 122.2038 120.2999 117.4959 122.5602 117.5527 119.8872 124.5458 121.624 113.7757 113.1545 107.2999 108.8603 110.985 109.222 107.1171 109.1204 107.7543 107.8147 112.0519 111.7926 108.1399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 29 29 11 11 29 29 18 18 30 30 17 17 17 30 30 30 9 9 10 10 8 8 10 10 8 8 9 9 8 8 8 20 20 20 21 21 21 7 7 20 20 21 21 6 6 22 22 23 23 5 5 6 6 5 5 7 7 5 5 14 14 5 5 11 11 3 3 10 10 8 8 24 24 9 9 25 25 10 10 26 26 4 4 4 31 31 31 32 32 32 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 18 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 10 15 10 15 2 4 2 4 2 3 2 3 19 31 32 19 31 32 6 12 6 12 7 13 7 13 11 14 11 14 9 22 23 9 22 23 9 22 23 5 12 5 12 5 12 5 13 5 13 5 13 15 24 15 24 16 25 16 25 3 15 3 15 16 26 16 26 12 27 12 27 11 27 11 27 14 28 14 28 13 28 13 28 1 33 34 1 33 34 1 33 34 174.1469 -7.0502 4.1704 -177.0267 3.6708 -173.675 173.3055 -4.0404 12.2315 -170.3359 153.1815 -29.3858 80.2533 -156.9844 -41.3799 -62.692 60.0703 175.6748 0.0428 -179.8945 179.9729 0.0356 -0.0561 179.9178 -179.9869 -0.013 0.1025 -179.883 -179.9753 0.0392 -0.02 -120.7351 120.6984 -120.7065 118.5785 0.0119 120.6572 -0.0579 -118.6244 -0.0122 179.9127 120.5342 -59.5409 -120.551 59.3739 0.0453 -179.9238 120.6263 -59.3428 -120.5399 59.491 -0.0626 179.8929 -179.9814 -0.0259 -0.0215 179.9962 179.9449 -0.0374 178.6178 -0.2169 -1.3988 179.7665 -0.0313 179.9628 179.9855 -0.0204 -178.557 1.6789 0.2028 -179.5613 -0.056 179.7144 179.9868 -0.2428 0.029 -179.9649 -179.9881 0.0179 -0.0016 179.9922 -179.9957 -0.0019 62.7544 -56.4974 -178.0799 -57.9385 -177.1903 61.2271 -175.8159 64.9323 -56.6503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55721 LenC2= 9424 LenP2D= 30319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.46D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00131 0.00234 0.00467 0.00552 0.00690 0.01304 0.01369 0.01396 0.01416 0.01569 0.01693 0.01743 0.01795 0.01905 0.01958 0.02023 0.02045 0.02073 0.02127 0.02228 0.02260 0.03805 0.03961 0.04473 0.04745 0.05024 0.05625 0.05814 0.05905 0.05954 0.08277 0.08286 0.08364 0.09681 0.10641 0.13616 0.14432 0.15971 0.15991 0.16001 0.16002 0.16016 0.16066 0.16132 0.16302 0.20296 0.22074 0.22140 0.22512 0.22775 0.23306 0.23566 0.23705 0.24408 0.24649 0.24916 0.24982 0.26101 0.26358 0.28249 0.30065 0.30217 0.31397 0.31855 0.32150 0.32729 0.33081 0.33232 0.33240 0.33243 0.33263 0.33676 0.34411 0.34795 0.35066 0.35164 0.35198 0.35401 0.36891 0.37372 0.38295 0.38919 0.40277 0.40798 0.42441 0.43329 0.43898 0.44238 0.44785 0.45850 0.47952 0.50264 0.50739 0.58061 0.86347 RFO step: Lambda=-2.27661928D-08. 1 2 3 0.00183718 0.00000243 0.00000000 0.00000110 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.60108 2.39910 2.68831 2.64907 1.92870 2.64751 2.76209 1.93092 2.69295 2.69522 2.69934 2.98224 2.88688 2.09035 2.09033 2.88821 2.09019 2.09019 2.63552 2.63757 2.73909 2.71657 2.66479 2.70827 2.07064 2.71335 2.07036 2.65269 2.07525 2.06299 2.07147 2.88820 2.09121 2.09220 2.07735 2.07883 2.23670 2.00860 2.03787 2.10941 2.12512 2.04365 1.95715 2.16869 2.15735 1.82936 1.94117 1.94081 1.94665 1.94670 1.86105 1.83355 1.94343 1.94352 1.94224 1.94201 1.86094 1.90433 2.06119 2.31767 1.90039 2.08087 2.30193 2.02742 2.02458 2.23118 2.04560 2.14770 2.08988 2.09199 2.12210 2.06910 2.06775 2.12539 2.09005 2.10272 2.12566 2.05480 2.12719 2.06283 2.09316 2.13311 2.07341 2.07667 2.17829 2.12952 1.97537 1.97184 1.93248 1.85688 1.91508 1.89755 1.88705 1.91739 1.83486 1.83216 1.96435 1.95942 1.94649 -3.10938 0.03315 0.03780 -3.10286 -0.01872 3.12744 3.11720 -0.01982 0.02447 -3.12155 3.05552 -0.09050 1.98827 -2.13890 -0.09247 -1.04777 1.10825 -3.12851 -0.00121 3.14043 -3.14155 0.00009 0.00077 -3.14010 3.14112 0.00025 -0.00250 3.13880 3.14048 -0.00140 -0.00064 -2.10510 2.10360 -2.10662 2.07210 -0.00238 2.10522 0.00075 -2.07373 0.00111 -3.14054 2.10346 -1.03819 -2.10084 1.04070 -0.00003 3.14071 2.10522 -1.03722 -2.10527 1.03548 0.00210 3.14148 -3.13944 -0.00005 0.00091 3.14127 -3.13977 0.00059 -3.13796 0.00273 0.00397 -3.13853 0.00140 -3.13687 -3.14052 0.00440 3.13992 -0.00125 -0.00071 3.14130 -0.00182 3.13935 -3.14127 -0.00010 -0.00089 3.13935 -3.14127 -0.00103 -0.00031 -3.14055 3.13808 -0.00215 1.09780 -0.94027 3.12949 -1.06780 -3.10586 0.96389 -3.12831 1.11681 -1.09662 -0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00009 -0.00003 0.00014 0.00004 -0.00010 -0.00015 0.00008 0.00003 0.00004 -0.00002 -0.00008 -0.00003 -0.00248 -0.00237 -0.00197 -0.00186 0.00083 0.00064 0.00032 0.00012 -0.00125 -0.00106 0.00095 0.00114 0.00032 0.00042 0.00031 -0.00178 -0.00168 -0.00179 0.00004 0.00012 -0.00004 0.00004 -0.00018 -0.00014 -0.00010 -0.00006 0.00007 0.00021 -0.00002 0.00012 -0.00021 -0.00026 -0.00027 -0.00027 -0.00032 -0.00034 -0.00027 -0.00032 -0.00034 0.00011 0.00001 0.00015 0.00005 0.00017 0.00007 0.00024 0.00019 0.00027 0.00023 0.00031 0.00026 -0.00008 0.00001 0.00003 0.00011 -0.00003 0.00005 0.00002 0.00010 -0.00002 -0.00013 -0.00019 -0.00029 -0.00009 -0.00023 0.00007 -0.00007 -0.00001 0.00003 0.00010 0.00015 0.00001 -0.00004 -0.00007 -0.00012 0.00005 0.00009 -0.00002 0.00002 0.00001 -0.00003 0.00015 0.00011 0.00035 0.00028 0.00041 0.00029 0.00022 0.00035 0.00051 0.00044 0.00056 3.60098 2.39912 2.68828 2.64910 1.92871 2.64747 2.76209 1.93088 2.69293 2.69521 2.69935 2.98223 2.88688 2.09034 2.09032 2.88821 2.09018 2.09019 2.63551 2.63756 2.73909 2.71655 2.66480 2.70824 2.07063 2.71333 2.07035 2.65269 2.07524 2.06299 2.07146 2.88824 2.09124 2.09217 2.07735 2.07883 2.23667 2.00864 2.03786 2.10934 2.12527 2.04376 1.95715 2.16869 2.15734 1.82936 1.94118 1.94078 1.94669 1.94667 1.86106 1.83355 1.94345 1.94348 1.94228 1.94197 1.86096 1.90433 2.06119 2.31767 1.90039 2.08088 2.30191 2.02743 2.02457 2.23119 2.04566 2.14766 2.08986 2.09199 2.12209 2.06910 2.06774 2.12537 2.09007 2.10273 2.12566 2.05478 2.12720 2.06284 2.09314 2.13311 2.07342 2.07666 2.17826 2.12943 1.97548 1.97193 1.93245 1.85702 1.91512 1.89744 1.88690 1.91748 1.83489 1.83220 1.96432 1.95934 1.94646 -3.11186 0.03078 0.03583 -3.10471 -0.01789 3.12808 3.11752 -0.01969 0.02322 -3.12261 3.05647 -0.08937 1.98859 -2.13848 -0.09216 -1.04955 1.10657 -3.13030 -0.00117 3.14055 -3.14159 0.00013 0.00059 -3.14024 3.14102 0.00019 -0.00244 3.13901 3.14046 -0.00128 -0.00084 -2.10536 2.10332 -2.10689 2.07178 -0.00272 2.10495 0.00043 -2.07407 0.00122 -3.14053 2.10361 -1.03814 -2.10067 1.04077 0.00020 3.14090 2.10550 -1.03699 -2.10496 1.03573 0.00202 3.14149 -3.13941 0.00006 0.00088 3.14131 -3.13974 0.00069 -3.13798 0.00260 0.00378 -3.13882 0.00131 -3.13710 -3.14045 0.00433 3.13991 -0.00122 -0.00061 3.14144 -0.00181 3.13931 -3.14134 -0.00022 -0.00084 3.13944 -3.14130 -0.00102 -0.00030 -3.14058 3.13823 -0.00205 1.09815 -0.93999 3.12990 -1.06751 -3.10565 0.96424 -3.12781 1.11725 -1.09606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.007911 0.001837 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.807070e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 9 10 10 11 12 12 13 13 14 14 15 16 18 18 18 19 19 19 17 11 17 29 17 18 30 8 9 10 7 8 20 21 9 22 23 12 13 11 14 15 15 24 16 25 16 26 27 28 19 31 32 33 34 1.9056 1.2695 1.4226 1.4018 1.0206 1.401 1.4616 1.0218 1.425 1.4263 1.4284 1.5781 1.5277 1.1062 1.1062 1.5284 1.1061 1.1061 1.3947 1.3957 1.4495 1.4375 1.4101 1.4332 1.0957 1.4358 1.0956 1.4037 1.0982 1.0917 1.0962 1.5284 1.1066 1.1071 1.0993 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 17 17 17 18 8 8 9 7 7 7 8 8 20 6 6 6 9 9 22 5 5 6 5 5 7 5 5 11 3 3 10 8 8 15 9 9 16 10 10 16 11 11 12 13 13 14 2 2 3 4 4 4 19 19 31 1 1 1 18 18 33 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 29 29 18 30 30 9 10 10 8 20 21 20 21 21 9 22 23 22 23 23 6 12 12 7 13 13 11 14 14 10 15 15 15 24 24 16 25 25 16 26 26 12 27 27 14 28 28 3 4 4 19 31 32 31 32 32 18 33 34 33 34 34 128.1537 115.0843 116.7613 120.8602 121.7604 117.0923 112.1362 124.257 123.6068 104.8146 111.2208 111.2003 111.5346 111.5378 106.6303 105.0547 111.3505 111.3555 111.2819 111.2688 106.6241 109.11 118.0975 132.7925 108.8845 119.2248 131.8907 116.1626 115.9999 127.8375 117.2044 123.0542 119.7414 119.8622 121.5872 118.5504 118.4733 121.7757 119.7509 120.4771 121.7912 117.7314 121.8791 118.1914 119.9295 122.2179 118.7975 118.9845 124.8067 122.0127 113.1801 112.9781 110.723 106.3912 109.7259 108.7214 108.1203 109.8585 105.13 104.9748 112.5487 112.2665 111.5256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 29 29 11 11 29 29 18 18 30 30 17 17 17 30 30 30 9 9 10 10 8 8 10 10 8 8 9 9 8 8 8 20 20 20 21 21 21 7 7 20 20 21 21 6 6 22 22 23 23 5 5 6 6 5 5 7 7 5 5 14 14 5 5 11 11 3 3 10 10 8 8 24 24 9 9 25 25 10 10 26 26 4 4 4 31 31 31 32 32 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 10 15 10 15 2 4 2 4 2 3 2 3 19 31 32 19 31 32 6 12 6 12 7 13 7 13 11 14 11 14 9 22 23 9 22 23 9 22 23 5 12 5 12 5 12 5 13 5 13 5 13 15 24 15 24 16 25 16 25 3 15 3 15 16 26 16 26 12 27 12 27 11 27 11 27 14 28 14 28 13 28 13 28 1 33 34 1 33 34 1 33 -178.1544 1.8992 2.1657 -177.7807 -1.0727 179.1893 178.6026 -1.1354 1.402 -178.8518 175.0683 -5.1854 113.9192 -122.5497 -5.2982 -60.0329 63.4982 -179.2503 -0.0691 179.9335 -179.9973 0.0053 0.0441 -179.9145 179.9729 0.0143 -0.1434 179.84 179.9364 -0.0802 -0.0365 -120.6135 120.5273 -120.7004 118.7227 -0.1365 120.6201 0.0432 -118.8161 0.0635 -179.9396 120.5193 -59.4838 -120.3694 59.6275 -0.0018 179.9495 120.6203 -59.4283 -120.6229 59.3285 0.1202 179.9936 -179.8764 -0.0031 0.052 179.9813 -179.8953 0.034 -179.7916 0.1566 0.2272 -179.8245 0.0801 -179.7292 -179.9387 0.252 179.9043 -0.0718 -0.0408 179.9832 -0.1044 179.8713 -179.9816 -0.0059 -0.0509 179.8715 -179.9817 -0.0593 -0.018 -179.9402 179.7989 -0.1233 62.8991 -53.8732 179.3065 -61.1805 -177.9529 55.2269 -179.2391 63.9885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 259.62629999999984 AuxInfo=1/0/N:16,13,14,7,6,12,15,19,18,9,8,10,11,5,17,1,4,3,2/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClO1NNC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s5;s3s10;s8;s9;s10;s11s12;s13s14;s2s3s4;s4;s1s18;s6;s6;s7;s7;s12;s13;s14;s15;s16;s3;s4;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.628314 0.000000 4.866599 2.332695 0.000000 3.144511 2.314791 2.380252 0.000000 8.328928 5.249545 3.702434 6.076065 0.000000 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1.15924 0.83109 0.82671 0.73853 0.92581 0.96330 1.19354 0.11853 0.14283 0.48928 1.17430 0.81359 0.75249 0.49512 0.92736 0.92489 0.78269 -0.00471 0.12233 0.21930 1.17424 0.81418 0.72180 0.64994 0.86446 0.88832 0.93075 0.10989 0.15994 0.24232 1.17424 0.81417 0.72226 0.65360 0.90620 0.84795 0.92956 0.15852 0.11144 0.23970 1.17434 0.81377 0.75850 0.35154 0.91597 0.91612 0.77670 -0.09546 -0.15412 0.19560 1.17438 0.81374 0.76236 0.35640 0.90050 0.94108 0.75422 -0.13680 -0.10939 0.19437 1.17426 0.81377 0.74994 0.44398 0.92070 0.91934 0.80309 -0.15083 -0.15248 0.20211 1.17435 0.81393 0.76053 0.32013 0.81610 0.93834 0.82878 -0.09147 -0.09678 0.20512 1.17431 0.81402 0.74500 0.57857 0.91862 0.94621 0.77851 0.05922 0.20762 0.24553 1.17431 0.81406 0.74637 0.55924 0.92477 0.93358 0.78780 0.19857 0.06844 0.24277 1.17431 0.81403 0.74807 0.51883 0.93383 0.91158 0.79504 0.16915 0.04660 0.26556 1.17430 0.81406 0.74763 0.55219 0.95189 0.91695 0.77343 0.10903 0.08952 0.23673 1.17439 0.81410 0.75428 0.51440 0.91430 0.94039 0.76145 -0.02447 0.16285 0.23865 1.17445 0.81435 0.79223 0.14124 0.85703 0.86763 0.78478 0.09305 0.05167 0.15382 1.17433 0.81430 0.73115 0.61731 0.79815 0.94186 0.88644 0.07155 0.25761 0.08169 1.17437 0.81413 0.73460 0.75151 0.97010 0.76769 0.89246 0.28169 0.07530 0.13481 0.51265 0.25392 0.51262 0.25376 0.51204 0.25284 0.51205 0.25284 0.52013 0.23377 0.52047 0.23061 0.52486 0.27936 0.50327 0.19633 0.51927 0.25798 0.49733 0.20542 0.49594 0.21926 0.50802 0.24338 0.49945 0.24143 0.50520 0.19960 0.50826 0.22463 0.8068 1.3217 -0.3035 1.5779 -100.2143 -111.7296 -123.9667 -0.0422 5.8204 -4.6916 11.7559 0.2406 -11.9965 -0.0422 5.8204 -4.6916 158.6380 -16.1088 -20.9470 67.2056 -52.5446 -34.3887 51.8143 -18.5960 -9.3519 12.7119 -8443.3950 -1394.1005 -413.3420 488.3430 359.5520 153.5267 -34.8500 138.1926 -10.5359 -1727.3185 -1618.1473 -337.7735 -80.3610 43.2170 58.2441 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 0 259.62629999999984 AuxInfo=1/0/N:16,13,14,7,6,12,15,19,18,9,8,10,11,5,17,1,4,3,2/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClO1NNC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s5;s3s10;s8;s9;s10;s11s12;s13s14;s2s3s4;s4;s1s18;s6;s6;s7;s7;s12;s13;s14;s15;s16;s3;s4;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.247599 0.000000 5.216544 2.368247 0.000000 3.219904 2.336730 2.339670 0.000000 8.735099 5.373145 3.733597 6.072668 0.000000 10.882477 6.850190 5.792644 8.082175 2.406237 0.000000 11.084440 7.639835 6.137570 8.476852 2.404408 1.578132 0.000000 9.407349 5.350271 4.294638 6.563790 1.425049 1.527672 2.461130 0.000000 9.756270 6.767725 4.963470 7.273803 1.426251 2.465646 1.528374 2.365728 0.000000 7.356578 4.432754 2.451544 4.758820 1.428429 3.786131 3.781512 2.522470 2.515919 0.000000 6.589474 3.006372 1.422593 3.716486 2.442779 4.375580 4.817173 2.872338 3.788979 1.449465 0.000000 8.816815 4.280147 3.803410 5.858680 2.418243 2.678364 3.845056 1.394655 3.656575 2.886393 2.485375 0.000000 9.585789 7.330510 5.232103 7.400811 2.434365 3.848004 2.670724 3.665543 1.395742 2.898465 4.340961 4.842875 0.000000 7.145606 5.289793 2.984482 4.977764 2.430487 4.804509 4.354172 3.779467 2.849927 1.437544 2.593034 4.316210 2.486220 0.000000 7.427991 2.915814 2.490106 4.433420 2.779442 3.935190 4.821337 2.447328 4.200078 2.473341 1.410146 1.433154 5.102538 3.841116 0.000000 8.331842 6.666449 4.384781 6.351534 2.776684 4.814391 3.921033 4.195241 2.433232 2.466578 3.844102 5.083329 1.435843 1.403743 4.931015 0.000000 4.510441 1.269549 1.401827 1.401004 4.977342 6.819157 7.357101 5.291804 6.281739 3.798354 2.540246 4.491047 6.625380 4.375556 3.059013 5.778527 0.000000 2.818861 2.829499 3.711025 1.461634 7.423576 9.307470 9.819108 7.779924 8.673338 6.159305 5.009187 6.919242 8.851586 6.437975 5.490303 7.812305 2.489971 0.000000 1.905609 3.870692 4.632387 2.493276 8.266650 10.178122 10.642177 8.667872 9.468344 6.989473 5.921818 7.843181 9.573605 7.158767 6.440147 8.485616 3.536918 1.528367 0.000000 11.304871 7.235730 6.360057 8.594563 3.168626 1.106164 2.231108 2.190422 3.230891 4.482705 4.954837 3.055774 4.563497 5.525580 4.373100 5.544115 7.303711 9.764066 10.530260 0.000000 11.539075 7.246890 6.357579 8.599864 3.167662 1.106153 2.230838 2.190453 3.230122 4.481866 4.953457 3.056563 4.563044 5.525460 4.372416 5.544079 7.309558 9.779162 10.760070 1.774132 0.000000 11.824514 8.352719 6.827647 9.154326 3.165321 2.232696 1.106083 3.227347 2.187810 4.475412 5.536636 4.563268 3.040118 4.929674 5.551552 4.354177 8.057437 10.506052 11.416371 2.969131 2.380845 0.000000 11.594840 8.342167 6.828826 9.148207 3.165207 2.232758 1.106080 3.226781 2.187643 4.475041 5.536837 4.562279 3.039381 4.928411 5.551355 4.352767 8.051093 10.490916 11.198938 2.381308 2.969463 1.773937 0.000000 9.508562 4.667203 4.668891 6.531553 3.430250 3.012264 4.434686 2.178671 4.543243 3.981371 3.458882 1.095737 5.811768 5.411946 2.180738 6.150955 5.132882 7.444236 8.368179 3.145733 3.147218 5.087809 5.086716 0.000000 10.494706 8.424855 6.304221 8.431904 3.443689 4.430353 3.000292 4.546782 2.181489 3.993572 5.436535 5.808698 1.095586 3.466385 6.168166 2.196175 7.701784 9.888564 10.579954 5.078765 5.078552 3.124205 3.123290 6.722938 0.000000 6.231528 5.115411 2.750651 4.334734 3.449337 5.849918 5.452276 4.721111 3.946449 2.221688 2.912904 5.049151 3.459174 1.098176 4.301333 2.147358 4.025325 5.782599 6.438218 6.550179 6.551235 6.010752 6.008192 6.130814 4.339056 0.000000 7.142284 2.168622 2.711594 4.130478 3.871112 4.853098 5.861159 3.433286 5.291355 3.453588 2.152860 2.192470 6.176308 4.735147 1.091685 5.918742 2.736994 4.949909 5.922988 5.192438 5.191488 6.575703 6.575790 2.501575 7.248804 5.027303 0.000000 8.423425 7.405464 5.056065 6.779625 3.872858 5.855419 4.837744 5.290703 3.420306 3.453608 4.743816 6.162745 2.186234 2.159483 5.925587 1.096175 6.406672 8.223473 8.815079 6.568677 6.569281 5.170316 5.168102 7.236833 2.507568 2.445969 6.869856 0.000000 4.911358 3.241006 1.020626 2.442163 3.960809 6.226954 6.323898 4.803138 4.991822 2.544552 2.072811 4.557769 4.981008 2.537613 3.364881 3.913075 2.072498 3.903556 4.714778 6.851127 6.839263 6.971361 6.981747 5.507620 5.997319 1.978398 3.713245 4.406171 0.000000 2.870250 3.255597 2.527594 1.021797 6.115484 8.293405 8.499748 6.811347 7.184525 4.719541 3.945443 6.295170 7.118342 4.637028 4.916481 5.939575 2.124599 2.130913 2.810233 8.850173 8.866815 9.155958 9.138607 7.081338 8.094868 3.822851 4.810049 6.220491 2.196274 0.000000 2.999314 3.610647 4.355186 2.122656 8.054250 9.980786 10.447336 8.459655 9.267285 6.763941 5.677261 7.630481 9.378040 6.943148 6.208307 8.286704 3.235972 1.106621 2.168463 10.518827 10.385523 11.055252 11.179452 8.165514 10.392694 6.220893 5.688204 8.627171 4.429082 2.536582 0.000000 3.804782 2.300868 3.883937 2.067717 7.436714 9.105115 9.785785 7.588643 8.768805 6.296368 4.995041 6.574459 9.115945 6.806597 5.186419 8.207623 2.498842 1.107142 2.155899 9.507452 9.511349 10.480825 10.476312 6.952963 10.186119 6.300222 4.463024 8.739663 4.335806 2.983774 1.792337 0.000000 2.435837 3.737348 4.487753 2.753820 7.916086 9.744913 10.234985 8.267250 9.113727 6.708032 5.650856 7.447134 9.271856 6.948941 6.102715 8.255054 3.482054 2.198379 1.099284 9.998239 10.394031 11.080916 10.709491 7.948911 10.276122 6.315150 5.605825 8.634692 4.649299 3.103581 3.102882 2.551615 0.000000 2.434102 4.584301 5.639836 3.451969 9.283516 11.125610 11.656609 9.612470 10.515217 8.029513 6.904558 8.709579 10.654049 8.239661 7.314326 9.574676 4.450183 2.195498 1.100072 11.455670 11.671170 12.427512 12.224287 9.153113 11.667386 7.520907 6.694350 9.904304 5.770714 3.822792 2.507644 2.540397 1.818241 0.000000 0.7892733 0.1364386 0.1186450 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= 218 218 218 218 218 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55721 LenC2= 9341 LenP2D= 29989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.66D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 218 218 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1223.99386022515 -1223.94176186628 0.052098358865 -1224.20059579738 -0.258833931092 -1224.24319761629 -0.042601818918 -1224.32308644849 -0.079888832199 -1224.32515557034 -0.002069121847 -1224.32549438992 -0.000338819586 -1224.32555863393 -0.000064244010 -1224.32562904445 -0.000070410515 -1224.32562864336 0.000000401092 -1224.32562958610 -0.000000942747 -1224.32562971180 -0.000000125697 -1224.32562976858 -0.000000056775 -1224.32562977094 -0.000000002366 -1224.32562977106 -0.000000000117 -1224.32562977110 -0.000000000038 -1224.32562977110 -0.000000000005 -1224.32562977 17 1.219881020911e+03 -5.739045781109e+03 1.861702271444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.17411508e-01 5.19990712e-01 -1.19405337e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 8 7 7 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 -0.006336958 0.033657896 0.018322368 -0.008369056 -0.063092590 0.002490178 -0.000640351 -0.006083812 -0.003030885 0.001098845 -0.011116918 0.006975450 0.020141761 -0.009693664 0.002916364 0.006669032 -0.007325357 0.001522865 0.009792117 -0.001717847 0.001192995 0.013761472 0.019534206 -0.000652489 -0.011172929 -0.021905550 0.001278676 -0.012970595 -0.000326497 -0.001119390 -0.011016391 0.024005448 -0.001149638 -0.012202936 -0.005813948 -0.000992037 -0.001178346 0.016219563 -0.001924550 -0.016971821 -0.010699810 -0.000521373 -0.004577923 -0.024394861 0.002398944 0.013669796 0.012743832 -0.000021835 0.003951017 0.069510845 -0.006454031 0.002090754 -0.003399829 -0.017410998 0.001707582 -0.034508241 -0.006505484 0.000992693 -0.001453029 0.000937707 0.001128234 -0.001568624 -0.000342899 0.001654713 0.000339838 -0.000468802 0.001538644 0.000468880 0.000734501 0.000525828 -0.005527781 0.000629484 0.005947794 0.003276460 0.000266642 -0.003791983 0.007431621 -0.001190268 0.002613619 0.005952106 -0.000219951 -0.001530886 0.004164345 -0.000635991 -0.003393672 -0.002762757 -0.000014561 0.002286174 0.003441198 -0.001439344 0.001912585 -0.003679492 0.005389685 0.002244808 0.009603688 0.005609063 -0.001472349 0.002776095 -0.004857993 0.001898732 0.001944586 -0.001712403 0.069510845 0.013020593 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1224.34008232208 -1224.34010410853 -0.000021786448 -1224.34010410550 0.000000003027 -1224.34010418357 -0.000000078063 -1224.34010421426 -0.000000030695 -1224.34010421973 -0.000000005471 -1224.34010421986 -0.000000000123 -1224.34010421987 -0.000000000011 -1224.34010421984 0.000000000030 -1224.34010422 9 1.219226268335e+03 -5.691620031261e+03 1.838330575196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 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 V V V -100.695573 -18.734033 -14.041981 -14.031001 -10.034375 -9.966844 -9.952454 -9.951594 -9.918656 -9.913347 -9.912035 -9.910377 -9.906024 -9.904079 -9.904058 -9.903861 -9.902770 -9.898622 -9.893210 -9.174248 -6.999689 -6.986758 -6.986211 -0.964314 -0.869941 -0.849669 -0.803645 -0.773619 -0.743372 -0.737663 -0.686785 -0.671800 -0.658505 -0.648581 -0.600172 -0.578764 -0.567045 -0.553238 -0.537103 -0.526700 -0.508462 -0.483620 -0.455295 -0.442950 -0.436989 -0.418897 -0.414598 -0.409668 -0.404776 -0.390859 -0.385779 -0.371580 -0.369474 -0.363585 -0.357681 -0.356782 -0.341157 -0.333595 -0.330692 -0.314595 -0.310979 -0.300063 -0.291521 -0.290042 -0.267431 -0.265117 -0.261672 -0.226256 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31.51480 41.55105 217.50410 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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|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|V|V|V -100.69557 -18.73403 -14.04198 -14.03100 -10.03437 -9.96684 -9.95245 -9.95159 -9.91866 -9.91335 -9.91204 -9.91038 -9.90602 -9.90408 -9.90406 -9.90386 -9.90277 -9.89862 -9.89321 -9.17425 -6.99969 -6.98676 -6.98621 -0.96431 -0.86994 -0.84967 -0.80364 -0.77362 -0.74337 -0.73766 -0.68678 -0.67180 -0.65851 -0.64858 -0.60017 -0.57876 -0.56704 -0.55324 -0.53710 -0.52670 -0.50846 -0.48362 -0.45530 -0.44295 -0.43699 -0.41890 -0.41460 -0.40967 -0.40478 -0.39086 -0.38578 -0.37158 -0.36947 -0.36359 -0.35768 -0.35678 -0.34116 -0.33359 -0.33069 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0.00025 -0.00279 -0.00522 -0.00502 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22405 0.97384 1.01270 1.07889 0.93184 1.80234 1.78241 1.80271 0.22791 0.22935 0.22793 0.91169 0.65959 0.91598 0.98512 0.57958 0.99583 1.13250 0.85923 0.96972 0.85840 1.29199 1.01511 1.08178 0.44726 0.22876 0.41597 1.15907 0.83121 0.81625 0.74172 0.96226 0.98130 1.19239 0.14514 0.16622 0.48902 1.15910 0.83127 0.81665 0.70870 0.94154 0.96714 1.21621 0.12133 0.14714 0.50524 1.17432 0.81362 0.75262 0.49299 0.92087 0.92771 0.78007 -0.02977 0.08610 0.22336 1.17427 0.81419 0.72133 0.65927 0.85815 0.88011 0.92988 0.11694 0.15569 0.23870 1.17427 0.81419 0.72178 0.66332 0.89905 0.83984 0.92940 0.15703 0.11485 0.23834 1.17437 0.81379 0.75614 0.38956 0.90266 0.91643 0.77182 -0.09286 -0.14072 0.20366 1.17442 0.81376 0.76026 0.39230 0.89508 0.93398 0.74851 -0.13015 -0.10436 0.20129 1.17429 0.81380 0.74844 0.46468 0.91235 0.91296 0.80110 -0.15671 -0.15243 0.21207 1.17436 0.81397 0.75951 0.33262 0.81140 0.93993 0.82383 -0.09174 -0.09706 0.20477 1.17435 0.81405 0.74527 0.58657 0.90849 0.94193 0.77125 0.05332 0.19146 0.25059 1.17435 0.81409 0.74645 0.56782 0.91822 0.92538 0.78042 0.17923 0.07605 0.25097 1.17435 0.81406 0.74641 0.54160 0.92237 0.90802 0.78954 0.17461 0.02880 0.27453 1.17434 0.81407 0.74896 0.55838 0.94572 0.91128 0.76901 0.10958 0.10526 0.24402 1.17442 0.81412 0.75420 0.52643 0.90565 0.93671 0.75532 -0.01444 0.15650 0.24480 1.17448 0.81442 0.79152 0.11991 0.84856 0.86157 0.78411 0.12270 0.04159 0.15544 1.17428 0.81431 0.73195 0.60655 0.78647 0.95578 0.90769 0.02651 0.20578 0.11654 1.17450 0.81409 0.73907 0.75854 0.96027 0.66903 0.94388 0.22831 0.08491 0.17863 0.51155 0.25510 0.51155 0.25511 0.51113 0.25441 0.51112 0.25435 0.51612 0.24495 0.51593 0.24219 0.51971 0.29054 0.50556 0.19253 0.51652 0.26356 0.50035 0.20687 0.49307 0.21015 0.51126 0.24465 0.49986 0.23002 0.50868 0.21077 0.50943 0.22295 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 Cl O N N 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 -0.085599 -0.300707 -0.484574 -0.414307 -0.141877 -0.548532 -0.552068 0.305150 0.314906 0.269461 0.328414 -0.437283 -0.432978 -0.374285 -0.380611 -0.253721 0.285713 -0.325874 -0.551240 0.233355 0.233333 0.234467 0.234531 0.238926 0.241873 0.189749 0.301910 0.219921 0.292779 0.296776 0.244093 0.270120 0.280553 0.267626 0.00000 3.56122399e-01 5.53221124e-01 -5.67888943e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9052 1.4061 -0.1443 1.6785 -100.3256 -116.8474 -122.1592 1.7573 3.5793 -3.6964 12.7851 -3.7367 -9.0485 1.7573 3.5793 -3.6964 175.8924 -29.0187 -0.3251 94.6437 -80.5619 -9.3541 41.1225 -19.1007 -3.3925 13.5907 -8926.6586 -1645.6211 -255.1610 869.1710 123.4983 381.0825 -67.1453 13.3108 -57.7322 -1980.5724 -1614.4935 -362.9754 -83.5571 22.9608 119.7561 0 -1224.3401042 4.536E-9 1.217E-5 9.5054221,-2.7781146,-6.7273075,1.3065367,2.6611588,-2.7482043 C01 [X(C15H15Cl1N2O1)] 0.3561224 0.5532211 -0.0567889 @ 0.000002531 -0.000018548 0.000005754 -0.000004503 -0.000019608 0.000010152 0.000034714 -0.000010315 0.000012017 -0.000004764 0.000021595 0.000044032 0.000010477 -0.000001234 -0.000002523 -0.000002001 0.000000111 0.000009426 0.000006055 0.000000795 -0.000014106 -0.000004447 0.000005338 -0.000002879 -0.000009117 0.000002634 -0.000006342 0.000000689 -0.000002547 0.000004628 -0.000016412 0.000021771 0.000003206 -0.000007701 0.000002125 -0.000005288 -0.000002882 0.000002565 -0.000000414 -0.000004226 -0.000006967 -0.000004617 0.000009992 -0.000003133 -0.000007650 0.000008318 -0.000002040 -0.000002532 -0.000009851 0.000028008 -0.000028749 0.000040594 -0.000035094 -0.000023735 -0.000017312 0.000031814 0.000025165 0.000004600 0.000000017 -0.000004629 -0.000002662 0.000005035 -0.000005395 -0.000000365 -0.000000190 0.000001592 -0.000004455 -0.000000891 0.000001353 -0.000000746 0.000003663 0.000003285 -0.000002171 -0.000003641 -0.000004752 0.000004768 -0.000000635 0.000003787 -0.000001470 -0.000003959 0.000004650 -0.000001527 -0.000001817 -0.000000915 -0.000004385 0.000001421 0.000000207 0.000001629 -0.000009498 -0.000015140 -0.000005685 -0.000002352 -0.000002204 -0.000022177 0.000005564 -0.000001515 -0.000003366 -0.000001207 0.000005133 0.000007858 -0.000008779 -0.000001002 259.62629999999984 AuxInfo=1/0/N:16,13,14,7,6,12,15,19,18,9,8,10,11,5,17,1,4,3,2/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClO1NNC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s5;s3s10;s8;s9;s10;s11s12;s13s14;s2s3s4;s4;s1s18;s6;s6;s7;s7;s12;s13;s14;s15;s16;s3;s4;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000274326 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H15ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.62629999999984 0 1 AuxInfo=1/0/N:16,13,14,7,6,12,15,19,18,9,8,10,11,5,17,1,4,3,2/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClO1NNC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s5;s3s10;s8;s9;s10;s11s12;s13s14;s2s3s4;s4;s1s18;s6;s6;s7;s7;s12;s13;s14;s15;s16;s3;s4;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22302.inp" -scrdir="/scratch/" chk=000274326-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 000274326 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 16 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 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 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| 0.000156 0.000037 0.112219 0.029086 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.565408e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1409.7230710136 228 528 228 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.62629999999984 AuxInfo=1/0/N:16,13,14,7,6,12,15,19,18,9,8,10,11,5,17,1,4,3,2/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClO1NNC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s5;s3s10;s8;s9;s10;s11s12;s13s14;s2s3s4;s4;s1s18;s6;s6;s7;s7;s12;s13;s14;s15;s16;s3;s4;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.247600 0.000000 5.216544 2.368248 0.000000 3.219904 2.336730 2.339670 0.000000 8.735099 5.373145 3.733597 6.072668 0.000000 10.882478 6.850190 5.792644 8.082175 2.406237 0.000000 11.084440 7.639835 6.137569 8.476852 2.404408 1.578132 0.000000 9.407350 5.350271 4.294638 6.563790 1.425049 1.527672 2.461130 0.000000 9.756270 6.767725 4.963469 7.273803 1.426250 2.465646 1.528374 2.365728 0.000000 7.356578 4.432755 2.451544 4.758819 1.428429 3.786131 3.781512 2.522471 2.515919 0.000000 6.589474 3.006372 1.422592 3.716486 2.442780 4.375581 4.817173 2.872338 3.788979 1.449465 0.000000 8.816816 4.280147 3.803410 5.858680 2.418244 2.678365 3.845056 1.394656 3.656576 2.886393 2.485375 0.000000 9.585790 7.330510 5.232103 7.400811 2.434364 3.848004 2.670724 3.665542 1.395741 2.898465 4.340961 4.842875 0.000000 7.145606 5.289793 2.984482 4.977764 2.430487 4.804509 4.354172 3.779467 2.849927 1.437544 2.593034 4.316210 2.486220 0.000000 7.427991 2.915814 2.490105 4.433420 2.779443 3.935191 4.821337 2.447328 4.200078 2.473342 1.410147 1.433153 5.102538 3.841115 0.000000 8.331842 6.666449 4.384780 6.351533 2.776684 4.814391 3.921033 4.195241 2.433232 2.466578 3.844102 5.083329 1.435844 1.403743 4.931015 0.000000 4.510442 1.269549 1.401827 1.401004 4.977342 6.819157 7.357101 5.291803 6.281739 3.798354 2.540246 4.491047 6.625380 4.375556 3.059013 5.778526 0.000000 2.818861 2.829498 3.711025 1.461633 7.423576 9.307470 9.819108 7.779924 8.673338 6.159304 5.009187 6.919241 8.851585 6.437975 5.490302 7.812304 2.489971 0.000000 1.905610 3.870691 4.632388 2.493276 8.266651 10.178123 10.642177 8.667872 9.468344 6.989473 5.921818 7.843180 9.573606 7.158767 6.440147 8.485616 3.536918 1.528367 0.000000 11.304871 7.235730 6.360057 8.594563 3.168627 1.106165 2.231108 2.190422 3.230891 4.482705 4.954837 3.055774 4.563497 5.525580 4.373100 5.544115 7.303710 9.764065 10.530260 0.000000 11.539075 7.246891 6.357579 8.599864 3.167662 1.106152 2.230838 2.190453 3.230122 4.481866 4.953457 3.056563 4.563043 5.525460 4.372416 5.544079 7.309557 9.779162 10.760070 1.774132 0.000000 11.824514 8.352719 6.827646 9.154326 3.165321 2.232696 1.106084 3.227346 2.187810 4.475412 5.536636 4.563269 3.040117 4.929673 5.551552 4.354176 8.057436 10.506051 11.416370 2.969132 2.380845 0.000000 11.594841 8.342167 6.828826 9.148207 3.165207 2.232758 1.106081 3.226781 2.187643 4.475042 5.536837 4.562279 3.039381 4.928411 5.551355 4.352768 8.051093 10.490915 11.198938 2.381309 2.969463 1.773937 0.000000 9.508562 4.667202 4.668891 6.531553 3.430250 3.012264 4.434686 2.178671 4.543243 3.981372 3.458882 1.095737 5.811768 5.411946 2.180738 6.150955 5.132881 7.444236 8.368178 3.145733 3.147218 5.087809 5.086716 0.000000 10.494707 8.424855 6.304221 8.431904 3.443689 4.430353 3.000291 4.546781 2.181489 3.993572 5.436534 5.808699 1.095586 3.466385 6.168166 2.196176 7.701784 9.888564 10.579954 5.078765 5.078551 3.124204 3.123289 6.722938 0.000000 6.231527 5.115411 2.750651 4.334733 3.449337 5.849918 5.452276 4.721111 3.946450 2.221688 2.912904 5.049152 3.459174 1.098177 4.301333 2.147358 4.025325 5.782598 6.438218 6.550179 6.551235 6.010752 6.008193 6.130814 4.339057 0.000000 7.142284 2.168622 2.711594 4.130478 3.871112 4.853099 5.861159 3.433286 5.291355 3.453589 2.152860 2.192470 6.176308 4.735147 1.091685 5.918742 2.736993 4.949909 5.922988 5.192438 5.191489 6.575703 6.575791 2.501575 7.248804 5.027303 0.000000 8.423425 7.405465 5.056065 6.779626 3.872858 5.855419 4.837744 5.290703 3.420306 3.453608 4.743816 6.162746 2.186235 2.159484 5.925587 1.096175 6.406673 8.223473 8.815080 6.568678 6.569281 5.170316 5.168102 7.236833 2.507569 2.445969 6.869857 0.000000 4.911359 3.241006 1.020626 2.442163 3.960808 6.226954 6.323897 4.803138 4.991821 2.544551 2.072810 4.557769 4.981007 2.537612 3.364881 3.913074 2.072498 3.903556 4.714778 6.851126 6.839262 6.971361 6.981747 5.507620 5.997319 1.978398 3.713245 4.406171 0.000000 2.870250 3.255596 2.527594 1.021797 6.115484 8.293405 8.499748 6.811347 7.184526 4.719541 3.945443 6.295170 7.118342 4.637028 4.916481 5.939575 2.124599 2.130913 2.810233 8.850174 8.866815 9.155958 9.138607 7.081337 8.094869 3.822851 4.810049 6.220492 2.196274 0.000000 2.999314 3.610647 4.355185 2.122656 8.054250 9.980786 10.447335 8.459654 9.267284 6.763940 5.677260 7.630481 9.378039 6.943147 6.208307 8.286703 3.235972 1.106621 2.168462 10.518827 10.385522 11.055251 11.179451 8.165513 10.392694 6.220892 5.688203 8.627170 4.429081 2.536581 0.000000 3.804782 2.300868 3.883937 2.067717 7.436714 9.105116 9.785785 7.588643 8.768806 6.296368 4.995041 6.574458 9.115945 6.806597 5.186419 8.207623 2.498843 1.107142 2.155898 9.507452 9.511349 10.480824 10.476312 6.952963 10.186119 6.300222 4.463024 8.739664 4.335807 2.983774 1.792337 0.000000 2.435838 3.737347 4.487753 2.753820 7.916085 9.744914 10.234985 8.267250 9.113727 6.708031 5.650855 7.447134 9.271855 6.948941 6.102714 8.255054 3.482053 2.198379 1.099284 9.998239 10.394031 11.080915 10.709490 7.948910 10.276122 6.315150 5.605824 8.634692 4.649298 3.103581 3.102882 2.551614 0.000000 2.434102 4.584302 5.639836 3.451969 9.283516 11.125611 11.656609 9.612471 10.515217 8.029513 6.904558 8.709579 10.654049 8.239661 7.314326 9.574676 4.450184 2.195499 1.100071 11.455670 11.671170 12.427512 12.224287 9.153113 11.667387 7.520907 6.694350 9.904305 5.770714 3.822792 2.507645 2.540398 1.818241 0.000000 C15H15ClN2O 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 0 259.62629999999984 AuxInfo=1/0/N:16,13,14,7,6,12,15,19,18,9,8,10,11,5,17,1,4,3,2/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClO1NNC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s5;s3s10;s8;s9;s10;s11s12;s13s14;s2s3s4;s4;s1s18;s6;s6;s7;s7;s12;s13;s14;s15;s16;s3;s4;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7892733 0.1364386 0.1186450 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= 11026 NPrTT= 55721 LenC2= 9341 LenP2D= 29989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.66D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 218 218 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1224.01363006691 -1223.89486131924 0.118768747670 -1224.20939484266 -0.314533523413 -1224.23629240931 -0.026897566654 -1224.33427229592 -0.097979886612 -1224.33934288137 -0.005070585443 -1224.33993381124 -0.000590929875 -1224.34004876098 -0.000114949737 -1224.34005935943 -0.000010598449 -1224.34007421924 -0.000014859813 -1224.34007431109 -0.000000091852 -1224.34007449132 -0.000000180225 -1224.34007463651 -0.000000145191 -1224.34007467259 -0.000000036083 -1224.34007467385 -0.000000001255 -1224.34007467388 -0.000000000029 -1224.34007467392 -0.000000000046 -1224.34007467390 0.000000000023 -1224.34007467 18 1.219226333025e+03 -5.691620008986e+03 1.838330530273e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789235. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 6.05D+02 1.71D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.97D+02 3.02D+00. 102 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 8.75D-01 1.16D-01. 102 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 3.65D-04 1.55D-03. 75 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 8.51D-08 2.77D-05. 13 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.09D-11 3.93D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 3.45D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 498 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.972 4.963 220.229 12.373 -8.286 93.386 470.036 6.833 495.705 31.066 -27.775 148.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2434.500S 2018-03-12T11:38:46.000+01:00 -100.69558 -18.73404 -14.04198 -14.03100 -10.03437 -9.96684 -9.95245 -9.95159 -9.91865 -9.91335 -9.91203 -9.91038 -9.90603 -9.90408 -9.90406 -9.90386 -9.90277 -9.89862 -9.89320 -9.17426 -6.99970 -6.98676 -6.98622 -0.96432 -0.86994 -0.84967 -0.80364 -0.77362 -0.74337 -0.73766 -0.68678 -0.67180 -0.65851 -0.64858 -0.60017 -0.57876 -0.56704 -0.55324 -0.53710 -0.52670 -0.50846 -0.48362 -0.45529 -0.44295 -0.43699 -0.41890 -0.41460 -0.40967 -0.40478 -0.39086 -0.38578 -0.37158 -0.36947 -0.36358 -0.35768 -0.35678 -0.34116 -0.33359 -0.33069 -0.31459 -0.31098 -0.30006 -0.29152 -0.29004 -0.26743 -0.26512 -0.26167 -0.22626 -0.22235 -0.21798 -0.21679 -0.17049 -0.06294 -0.03950 -0.03913 -0.01545 0.02078 0.02574 0.05417 0.08123 0.08931 0.09200 0.09657 0.09768 0.10803 0.11347 0.12029 0.12873 0.13532 0.14110 0.14569 0.15887 0.16212 0.17470 0.17696 0.18210 0.18474 0.19255 0.19792 0.20821 0.21043 0.22292 0.22804 0.23406 0.23794 0.25114 0.25503 0.26114 0.26369 0.27734 0.28406 0.28693 0.29397 0.29763 0.29914 0.30836 0.31334 0.31758 0.32095 0.32741 0.33418 0.34200 0.34492 0.35554 0.35886 0.36379 0.36766 0.37684 0.38808 0.39357 0.39717 0.40884 0.41060 0.41546 0.42336 0.42823 0.44086 0.44567 0.46124 0.47613 0.47831 0.49442 0.49624 0.51011 0.51718 0.53060 0.53996 0.54617 0.55562 0.57344 0.59434 0.60059 0.60230 0.61517 0.62308 0.64686 0.64975 0.66037 0.68467 0.69737 0.70976 0.71785 0.72341 0.74251 0.76660 0.78970 0.79772 0.81257 0.82609 0.83956 0.85071 0.89170 0.90966 0.91906 0.93201 0.94936 0.96112 0.97152 0.97334 0.99266 1.00259 1.01516 1.04781 1.04963 1.06576 1.08638 1.09804 1.11026 1.12154 1.15013 1.16594 1.17534 1.17785 1.20296 1.20580 1.22451 1.24449 1.30211 1.34597 1.39100 1.41154 1.44716 1.47993 1.52090 1.71521 5.89418 5.90529 5.91756 8.63347 22.27380 22.39498 22.47340 22.50745 22.57263 22.58923 22.60389 22.60819 22.63652 22.65942 22.69625 22.71229 22.72870 22.78906 22.82756 31.46406 31.51480 41.55105 217.50409 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 Cl O N N 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 -0.085628 -0.300735 -0.484672 -0.414313 -0.141872 -0.548449 -0.552080 0.304975 0.314914 0.269335 0.328530 -0.437132 -0.433028 -0.374266 -0.380560 -0.253728 0.285847 -0.325833 -0.551264 0.233348 0.233319 0.234475 0.234530 0.238923 0.241871 0.189755 0.301871 0.219924 0.292775 0.296760 0.244070 0.270137 0.280562 0.267637 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 19 Cl O N N C C C C C C C C C C C C C C C -0.085628 -0.300735 -0.191897 -0.117554 -0.141872 -0.081782 -0.083075 0.304975 0.314914 0.269335 0.328530 -0.198209 -0.191157 -0.184510 -0.078689 -0.033804 0.285847 0.188374 -0.003065 0.00000 2.99657395e-01 5.79911883e-01 -1.00358738e-01 2.82971759e+02 4.96250502e+00 2.20229212e+02 1.23733266e+01 -8.28649272e+00 9.33855037e+01 -13.6517 -6.6141 -0.0019 -0.0019 -0.0012 3.4462 8.5813 24.4933 50.2217 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.0519 23.6162 50.2125 55.0343 76.5380 94.8764 107.8037 133.5558 176.5519 200.4649 214.4328 261.3828 266.2656 330.1007 358.9663 398.2316 446.5079 455.0764 462.7516 471.4226 482.5686 511.2238 552.0461 569.5150 590.8007 606.4206 633.8214 643.3068 647.2677 703.1277 727.6358 742.5547 764.5509 769.9499 801.2138 835.4819 857.6408 858.8935 884.8678 898.6585 954.0340 959.0592 970.1440 971.2566 987.8752 1012.2030 1018.9534 1042.2268 1060.7499 1117.1399 1129.2624 1143.3716 1164.8360 1185.2403 1194.8970 1203.0639 1207.8223 1219.9940 1224.6006 1236.5652 1256.4370 1284.2362 1294.9412 1297.6401 1359.8551 1370.9362 1376.5036 1419.4345 1439.9029 1444.5507 1445.4831 1453.4008 1465.4836 1475.6229 1484.9653 1502.6786 1531.7713 1604.6800 1612.6102 1622.9452 1642.9598 2988.0087 2992.0170 3001.3388 3030.3794 3050.1687 3052.9773 3065.5156 3098.7584 3129.2526 3135.4652 3151.4808 3154.5768 3186.2895 3538.3816 3548.4468 6.3529 5.9241 5.8035 6.2950 1.9110 3.7935 5.1368 3.1830 3.7823 6.0129 3.1344 7.9927 3.0894 2.9800 3.0312 1.6330 4.0323 3.5070 3.2902 3.6504 3.2766 6.2270 6.1886 1.5629 4.1845 1.9935 5.6703 5.7344 3.6459 10.9665 4.1342 1.5619 4.8412 1.5948 4.7492 2.5343 2.1262 1.3790 1.3681 4.5923 3.1727 1.3494 2.5227 1.3597 2.6705 1.9283 3.2119 2.1274 1.9096 3.5993 2.5550 1.1728 1.4051 1.4795 1.3715 1.1021 1.6092 1.4918 1.2855 1.4768 2.1615 2.6436 1.4805 1.3493 2.1713 1.6871 2.8941 2.9451 1.1111 1.2588 1.1187 2.0623 1.3411 2.5759 1.9665 3.0676 2.9828 6.5821 7.9086 8.0479 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