Gaussian 09 GINC-KIMIK2069 CBGUSER 000253996 EM64L-G09RevD.01 14-Feb-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 229.57889999999986 0 1 AuxInfo=1/0/N:15,9,8,10,11,13,12,7,14,16,1,6,4,5,2,3/E:(4,5)(15,16)/CRV:6.3,7.3,9.3,10.3,13.2,14.2/rA:30ClOON2N2NCCCCCC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s2s3;s7;s8;s2;s3s10;s9;s4s12;s1s5s12;s13;s4s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5698.inp" -scrdir="/scratch/" chk=000253996.chk nprocshared=4 mem=3GB #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 000253996 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 15 15 15 14 7 10 7 11 13 16 14 16 16 29 30 8 17 9 18 19 12 20 21 11 22 23 24 25 13 14 15 26 27 28 1.7251 1.4406 1.4496 1.4382 1.4488 1.3594 1.3873 1.3528 1.3895 1.3805 1.0092 1.0087 1.5287 1.105 1.5339 1.1086 1.107 1.4962 1.109 1.115 1.537 1.1019 1.1011 1.1016 1.1017 1.4222 1.4057 1.4911 1.1 1.1042 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 14 16 16 29 2 2 2 3 3 8 7 7 7 9 9 18 8 8 8 12 12 20 2 2 2 11 11 22 3 3 3 10 10 24 9 9 13 4 4 12 1 1 5 13 13 13 26 26 27 4 4 5 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 10 11 16 16 29 30 30 3 8 17 8 17 17 9 18 19 18 19 19 12 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 13 14 14 12 15 15 5 12 12 26 27 28 27 28 28 5 6 6 108.8735 108.7015 117.5674 115.6887 119.2628 119.2365 117.9956 105.4428 109.8969 106.985 111.7804 106.5085 115.6245 110.9586 109.9408 109.3725 109.9914 111.1641 105.2608 111.2489 110.2726 109.2141 110.7546 110.602 104.5383 105.1965 104.6232 107.2961 114.3826 113.8621 110.6346 104.9122 107.6209 104.4642 113.7584 114.5541 110.6769 122.4467 121.5599 115.9868 121.9022 115.7669 122.3307 115.5151 119.9701 124.5127 111.5115 111.9583 111.1777 107.2722 107.8487 106.8266 124.2896 118.0592 117.6233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 7 11 11 11 7 7 7 16 16 13 13 16 16 14 14 29 29 30 30 2 2 2 3 3 3 17 17 17 7 7 7 18 18 18 19 19 19 8 8 20 20 21 21 2 2 2 22 22 22 23 23 23 9 9 14 14 9 9 13 13 4 4 4 12 12 12 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 10 10 10 7 7 7 11 11 11 13 13 16 16 14 14 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 3 8 17 11 22 23 2 8 17 10 24 25 12 15 5 6 1 12 4 6 4 5 4 5 9 18 19 9 18 19 9 18 19 12 20 21 12 20 21 12 20 21 13 14 13 14 13 14 3 24 25 3 24 25 3 24 25 4 15 4 15 1 5 1 5 26 27 28 26 27 28 24.8298 -95.7922 137.9476 -13.6169 -134.4793 107.9593 -26.6244 92.7558 -140.0754 17.9807 -103.488 138.8316 0.3819 -179.81 -2.3304 175.6987 -179.915 -0.4418 2.3428 -175.6943 170.394 -11.4438 11.9218 -169.916 179.4465 57.5481 -57.5628 62.7304 -59.168 -174.2789 -59.345 178.7565 63.6457 -178.5646 58.14 -56.198 -56.6957 -179.9911 65.6709 59.4844 -63.8109 -178.149 -97.0288 81.9962 25.9905 -154.9845 141.4101 -39.5649 -2.6081 114.7467 -116.5523 111.6183 -131.0268 -2.3258 -119.804 -2.4491 126.2519 -179.6314 0.573 1.2929 -178.5027 -0.9062 179.6426 178.1784 -1.2728 -125.1775 -4.9778 114.4237 54.6298 174.8294 -65.7691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 180 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 30 30 30 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= 8256 NPrTT= 41418 LenC2= 7368 LenP2D= 23958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.08D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00338 0.00394 0.00534 0.00807 0.00882 0.01416 0.01452 0.01485 0.01835 0.01949 0.01972 0.02119 0.03281 0.03680 0.04264 0.04459 0.04591 0.04713 0.04908 0.05107 0.05370 0.05500 0.06070 0.07258 0.07474 0.07807 0.08248 0.09329 0.09525 0.10446 0.10926 0.11504 0.11794 0.12245 0.12950 0.15077 0.15376 0.16009 0.16020 0.16036 0.16257 0.19770 0.20602 0.21622 0.22368 0.23486 0.24833 0.25006 0.25053 0.25077 0.25352 0.26783 0.27208 0.28074 0.29274 0.29865 0.31602 0.32190 0.32731 0.32778 0.32947 0.33173 0.33224 0.33278 0.33443 0.33524 0.33568 0.33616 0.33634 0.33752 0.33832 0.35773 0.36629 0.40420 0.41566 0.44657 0.46150 0.46283 0.46539 0.47428 0.49474 0.50907 0.53987 RFO step: Lambda=-2.91546022D-08. 1 2 3 0.00185302 0.00000205 0.00000000 0.00000153 0.00000050 0.00000050 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 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 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 3.47995 2.79960 2.80295 2.79174 2.80031 2.58167 2.59125 2.52425 2.59853 2.59490 1.92047 1.92028 2.89322 2.09362 2.93495 2.08808 2.09231 2.86118 2.09017 2.08794 2.90870 2.09233 2.08211 2.09308 2.07975 2.71314 2.67739 2.86019 2.08810 2.07896 2.09090 1.87070 1.84701 2.04428 2.02029 2.08278 2.07744 2.12297 1.86575 1.89675 1.92197 1.96730 1.84499 1.96434 1.95438 1.89897 1.88495 1.92122 1.93029 1.87166 1.96021 1.90994 1.88628 1.91639 1.92105 1.86745 1.79916 1.92168 1.87222 1.94530 1.99319 1.92623 1.78338 1.93308 1.86726 1.95167 1.99638 1.92525 2.14278 2.15786 1.98220 2.14040 2.02228 2.12049 2.00939 2.07625 2.19755 1.94906 1.90401 1.94021 1.90394 1.87118 1.89428 2.18162 2.05574 2.04583 -0.06753 -2.19546 1.92867 0.44607 -1.63109 2.55554 -0.35854 1.72435 -2.40613 0.62336 -1.45780 2.72650 -0.00044 -3.13693 -0.00561 3.13762 -3.13621 0.00412 0.00390 -3.13932 3.14096 0.00088 -0.00168 3.14142 -3.10515 1.05044 -0.97572 1.11322 -1.01438 -3.04054 -0.97160 -3.09920 1.15783 -3.12792 1.02227 -1.00547 -1.01312 3.13707 1.10933 1.05200 -1.08100 -3.10874 -1.63945 1.47230 0.48988 -2.68155 2.54126 -0.63017 -0.65409 1.41393 -2.66493 1.40658 -2.80858 -0.60425 -2.67895 -0.61093 1.59340 3.12157 -0.02540 0.00708 -3.13989 0.01686 -3.12343 3.13108 -0.00921 -2.21122 -0.10533 1.98299 0.93540 3.04130 -1.15357 0.00000 0.00004 0.00005 0.00002 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-0.00151 0.00113 0.00126 0.00120 0.00130 0.00134 0.00105 -0.00060 -0.00048 -0.00056 0.00002 0.00002 -0.00007 -0.00005 0.00010 0.00004 0.00004 0.00002 0.00015 0.00017 -0.00019 -0.00017 0.00034 0.00048 0.00033 0.00036 0.00051 0.00035 0.00069 0.00083 0.00068 -0.00024 -0.00020 -0.00028 -0.00034 -0.00030 -0.00039 -0.00019 -0.00015 -0.00024 0.00042 0.00050 0.00042 0.00050 0.00047 0.00056 -0.00034 -0.00036 -0.00040 -0.00034 -0.00036 -0.00040 -0.00013 -0.00016 -0.00020 0.00012 0.00013 0.00004 0.00005 -0.00022 -0.00016 -0.00014 -0.00008 0.00018 0.00019 0.00022 0.00018 0.00019 0.00022 -0.00010 0.00002 0.00007 0.00005 0.00010 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00008 -0.00001 -0.00001 -0.00004 0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00009 0.00012 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00011 0.00000 0.00000 0.00004 0.00005 -0.00007 0.00001 -0.00003 0.00007 -0.00002 0.00005 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0.00000 -0.00001 -0.00005 0.00005 0.00005 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00013 0.00002 -0.00004 0.00000 0.00002 -0.00001 0.00002 0.00005 0.00000 -0.00001 -0.00001 -0.00013 0.00022 -0.00002 0.00001 -0.00005 -0.00004 0.00008 0.00003 0.00000 0.00026 -0.00017 -0.00007 -0.00003 -0.00029 0.00006 0.00001 0.00004 0.00006 0.00014 0.00020 -0.00006 -0.00010 -0.00013 -0.00003 0.00012 -0.00017 0.00015 -0.00028 -0.00011 0.00023 0.00015 0.00002 0.00000 0.00000 -0.00007 -0.00002 0.00007 -0.00002 0.00002 0.00000 0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00005 -0.00004 0.00000 0.00006 -0.00001 0.00005 0.00001 -0.00001 0.00000 -0.00274 -0.00255 -0.00268 0.00208 0.00223 0.00213 0.00234 0.00226 0.00207 -0.00104 -0.00096 -0.00105 0.00006 -0.00001 -0.00024 0.00003 0.00023 -0.00006 0.00024 -0.00003 -0.00021 0.00005 -0.00011 0.00015 0.00034 0.00043 0.00023 0.00041 0.00050 0.00030 0.00065 0.00074 0.00054 -0.00030 -0.00023 -0.00029 -0.00039 -0.00032 -0.00038 -0.00016 -0.00009 -0.00014 0.00054 0.00064 0.00051 0.00060 0.00056 0.00066 -0.00063 -0.00066 -0.00064 -0.00061 -0.00063 -0.00061 -0.00030 -0.00032 -0.00030 0.00018 0.00025 0.00009 0.00016 -0.00048 -0.00017 -0.00040 -0.00009 0.00015 0.00016 0.00019 0.00008 0.00009 0.00012 3.47991 2.79942 2.80303 2.79211 2.80037 2.58169 2.59125 2.52426 2.59852 2.59493 1.92047 1.92027 2.89316 2.09367 2.93499 2.08806 2.09229 2.86120 2.09018 2.08793 2.90857 2.09235 2.08207 2.09307 2.07977 2.71313 2.67741 2.86024 2.08809 2.07896 2.09090 1.87057 1.84723 2.04425 2.02030 2.08273 2.07740 2.12306 1.86577 1.89675 1.92223 1.96712 1.84492 1.96431 1.95409 1.89902 1.88496 1.92126 1.93035 1.87180 1.96040 1.90988 1.88618 1.91626 1.92102 1.86757 1.79899 1.92183 1.87193 1.94520 1.99342 1.92639 1.78340 1.93308 1.86726 1.95159 1.99636 1.92533 2.14277 2.15788 1.98220 2.14043 2.02224 2.12051 2.00940 2.07626 2.19753 1.94901 1.90396 1.94021 1.90401 1.87117 1.89433 2.18162 2.05573 2.04583 -0.07027 -2.19801 1.92599 0.44815 -1.62886 2.55767 -0.35620 1.72661 -2.40407 0.62232 -1.45877 2.72545 -0.00038 -3.13694 -0.00585 3.13766 -3.13597 0.00406 0.00415 -3.13935 3.14076 0.00093 -0.00179 3.14157 -3.10481 1.05087 -0.97549 1.11363 -1.01388 -3.04024 -0.97095 -3.09845 1.15837 -3.12822 1.02204 -1.00576 -1.01352 3.13674 1.10895 1.05184 -1.08108 -3.10888 -1.63891 1.47293 0.49039 -2.68095 2.54183 -0.62951 -0.65473 1.41327 -2.66557 1.40598 -2.80921 -0.60486 -2.67925 -0.61125 1.59310 3.12175 -0.02516 0.00717 -3.13973 0.01638 -3.12360 3.13068 -0.00930 -2.21108 -0.10517 1.98317 0.93548 3.04139 -1.15345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.007703 0.001853 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.495873e-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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 15 15 15 14 7 10 7 11 13 16 14 16 16 29 30 8 17 9 18 19 12 20 21 11 22 23 24 25 13 14 15 26 27 28 1.8415 1.4815 1.4833 1.4773 1.4819 1.3662 1.3712 1.3358 1.3751 1.3732 1.0163 1.0162 1.531 1.1079 1.5531 1.105 1.1072 1.5141 1.1061 1.1049 1.5392 1.1072 1.1018 1.1076 1.1006 1.4357 1.4168 1.5135 1.105 1.1001 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 13 14 16 16 29 2 2 2 3 3 8 7 7 7 9 9 18 8 8 8 12 12 20 2 2 2 11 11 22 3 3 3 10 10 24 9 9 13 4 4 12 1 1 5 13 13 13 26 26 27 4 4 5 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 10 11 16 16 29 30 30 3 8 17 8 17 17 9 18 19 18 19 19 12 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 13 14 14 12 15 15 5 12 12 26 27 28 27 28 28 5 6 6 107.1835 105.826 117.1284 115.7539 119.3344 119.0283 121.6373 106.8994 108.6757 110.1207 112.7179 105.7102 112.5484 111.9776 108.8027 107.9998 110.0778 110.5978 107.2382 112.3116 109.4314 108.0757 109.801 110.068 106.9969 103.0843 110.104 107.2701 111.4576 114.2012 110.365 102.1801 110.7573 106.9862 111.8223 114.384 110.3089 122.7725 123.6362 113.5718 122.6361 115.8681 121.4951 115.1293 118.9605 125.9101 111.6729 109.0917 111.1661 109.088 107.2107 108.5344 124.9974 117.785 117.2176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 7 11 11 11 7 7 7 16 16 13 13 16 16 14 14 29 29 30 30 2 2 2 3 3 3 17 17 17 7 7 7 18 18 18 19 19 19 8 8 20 20 21 21 2 2 2 22 22 22 23 23 23 9 9 14 14 9 9 13 13 4 4 4 12 12 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 7 7 7 10 10 10 7 7 7 11 11 11 13 13 16 16 14 14 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 3 8 17 11 22 23 2 8 17 10 24 25 12 15 5 6 1 12 4 6 4 5 4 5 9 18 19 9 18 19 9 18 19 12 20 21 12 20 21 12 20 21 13 14 13 14 13 14 3 24 25 3 24 25 3 24 25 4 15 4 15 1 5 1 5 26 27 28 26 27 -3.8694 -125.7903 110.5046 25.5581 -93.4545 146.4217 -20.5431 98.7981 -137.8614 35.7157 -83.526 156.2169 -0.025 -179.7329 -0.3212 179.7726 -179.6914 0.2363 0.2237 -179.8697 179.964 0.0504 -0.0963 179.9901 -177.9117 60.1858 -55.9047 63.7827 -58.1198 -174.2102 -55.6684 -177.5709 66.3387 -179.2168 58.5715 -57.6094 -58.0476 179.7406 63.5597 60.2751 -61.9367 -178.1176 -93.9338 84.3565 28.068 -153.6417 145.6037 -36.106 -37.4768 81.0121 -152.6894 80.5913 -160.9198 -34.6212 -153.4925 -35.0036 91.295 178.8527 -1.4556 0.4057 -179.9026 0.9659 -178.9592 179.3975 -0.5276 -126.6938 -6.0349 113.6168 53.5947 174.2536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 229.57889999999986 AuxInfo=1/0/N:15,9,8,10,11,13,12,7,14,16,1,6,4,5,2,3/E:(4,5)(15,16)/CRV:6.3,7.3,9.3,10.3,13.2,14.2/rA:30ClOON2N2NCCCCCC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s2s3;s7;s8;s2;s3s10;s9;s4s12;s1s5s12;s13;s4s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.339095 0.000000 4.269721 2.290671 0.000000 4.483310 6.964399 6.730123 0.000000 2.610856 6.799708 6.203637 2.455025 0.000000 4.977555 8.699469 8.344734 2.373233 2.369649 0.000000 4.501572 1.440631 1.438181 6.039213 5.930651 7.861050 0.000000 3.482396 2.431306 2.456976 4.616918 4.504962 6.371465 1.528675 0.000000 3.058506 3.789459 2.983208 3.808353 3.800439 5.627346 2.523301 1.533874 0.000000 5.225693 1.449563 2.367966 7.712162 7.089820 9.175738 2.351104 3.201463 4.484017 0.000000 4.480497 2.373100 1.448752 7.540328 6.675683 8.915356 2.345931 3.191558 4.032544 1.536990 0.000000 2.715642 4.931730 4.344965 2.431882 2.441439 4.131807 3.852563 2.500974 1.496197 5.553867 5.185204 0.000000 4.005311 5.787603 5.507065 1.359391 2.800198 3.601482 4.778248 3.439349 2.558240 6.618010 6.427915 1.422210 0.000000 1.725136 5.590836 4.862800 2.758823 1.352770 3.577614 4.639733 3.282283 2.532980 5.897412 5.411767 1.405655 2.398009 0.000000 5.267126 5.812281 5.762459 2.415290 4.289884 4.786698 4.827362 3.761557 3.022416 6.895631 6.846987 2.552320 1.491100 3.795693 0.000000 3.894965 7.378204 6.988384 1.387302 1.389464 1.380529 6.494434 5.018064 4.249135 7.890795 7.613699 2.753122 2.349062 2.321673 3.693092 0.000000 5.323788 2.055833 2.047561 6.298223 6.539136 8.315667 1.104986 2.240284 2.849243 3.183405 3.185763 4.251467 4.966292 5.258932 4.700423 6.942915 0.000000 2.877202 2.674305 2.720029 4.802588 4.180051 6.205328 2.172968 1.108600 2.178178 2.978019 2.972672 2.731705 3.830330 3.024226 4.472091 4.913241 3.137078 0.000000 4.234703 2.664914 3.398837 4.399713 4.725106 6.282026 2.164454 1.106971 2.191851 3.690117 4.053785 2.770892 3.282398 3.689532 3.364334 4.982152 2.606547 1.760796 0.000000 4.100518 4.096388 3.343389 4.044416 4.567853 6.111082 2.761909 2.182065 1.108988 5.014980 4.610808 2.155095 2.704190 3.413388 2.626858 4.763786 2.634745 3.100309 2.563609 0.000000 2.714359 4.064861 2.607825 4.529163 4.055741 6.086384 2.732179 2.172909 1.114951 4.478237 3.657358 2.157708 3.393892 2.735517 3.978381 4.745798 3.123669 2.547078 3.104650 1.758904 0.000000 6.300223 2.030283 3.097495 8.747628 8.190272 10.258984 3.137606 4.192568 5.470240 1.101946 2.230474 6.604564 7.625485 6.994439 7.791437 8.972223 3.731254 4.060764 4.584868 5.889331 5.448307 0.000000 5.016986 2.064669 3.150025 7.544308 6.774728 8.815947 2.979640 3.350854 4.720913 1.101141 2.223547 5.540281 6.584432 5.706151 7.006185 7.603979 3.935542 2.814244 3.709078 5.409220 4.808964 1.811633 0.000000 3.674319 3.118908 2.068504 7.222604 6.036423 8.344947 2.942443 3.295781 3.984033 2.222657 1.101620 4.900966 6.236929 4.847625 6.887823 7.104020 3.910311 2.766208 4.229180 4.767061 3.506131 3.047163 2.426647 0.000000 5.300995 3.139040 2.027269 8.515091 7.614720 9.887861 3.155300 4.194434 4.894714 2.232315 1.101654 6.118684 7.375004 6.339885 7.742487 8.585733 3.766287 4.057784 5.064945 5.360647 4.379020 2.450037 3.027589 1.812250 0.000000 5.449094 5.013321 5.316317 3.188564 4.814498 5.524873 4.191301 3.244567 2.939535 6.202367 6.351531 2.849053 2.153222 4.155172 1.100029 4.375969 4.020143 4.046851 2.623078 2.533500 4.006829 7.030558 6.326958 6.515431 7.260477 0.000000 6.145957 6.748176 6.846292 2.504849 4.781043 4.734014 5.854130 4.772203 4.111230 7.869517 7.905105 3.470537 2.161966 4.557249 1.104238 3.890557 5.694301 5.427521 4.241978 3.719067 5.061287 8.747620 7.923465 7.936660 8.818019 1.775026 0.000000 5.547193 6.039426 5.688387 3.120978 4.818774 5.414284 4.897983 4.068458 3.074742 7.133347 6.920779 2.916243 2.149670 4.207227 1.100796 4.321808 4.596708 4.901758 3.878834 2.364221 3.846991 7.990794 7.395970 7.027725 7.710593 1.778795 1.770547 0.000000 5.024779 9.132262 8.732942 3.283586 2.550830 1.009178 8.348400 6.860093 6.186502 9.468136 9.173374 4.713526 4.412213 3.889696 5.690527 2.070347 8.900074 6.544949 6.843800 6.788490 6.540735 10.558639 9.032060 8.502268 10.133140 6.375153 5.704170 6.316662 0.000000 5.885532 9.221593 9.007344 2.558184 3.280476 1.008703 8.406316 6.915025 6.193958 9.807040 9.636978 4.713519 3.907609 4.384814 4.853654 2.069691 8.780581 6.841244 6.691049 6.555013 6.760743 10.871206 9.453361 9.133566 10.629587 5.612762 4.568951 5.518463 1.729622 0.000000 0.9171797 0.2500323 0.2120148 -13.99916 -10.01203 -9.99494 -9.99477 -9.96089 -9.95289 -9.95243 -9.92317 -9.90543 -9.90044 -9.89744 -9.19383 -7.01898 -7.00625 -7.00480 -1.00589 -0.92546 -0.91024 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H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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4.001090 6.879334 6.929724 6.449215 7.343898 0.000000 6.232886 6.704381 6.919425 2.479570 4.738047 4.686479 5.857117 4.762667 4.122300 8.066746 7.998708 3.463339 2.142519 4.525736 1.100140 3.848666 5.654747 5.420907 4.206420 3.735383 5.085231 8.646134 8.633743 7.950076 8.927163 1.796202 0.000000 5.658129 6.056645 5.796177 3.144471 4.819659 5.429655 4.936109 4.095945 3.111988 7.297309 7.064595 2.938001 2.173576 4.219333 1.106458 4.328482 4.566680 4.936970 3.873494 2.396211 3.907363 7.761028 8.043191 7.169404 7.869239 1.780090 1.791209 0.000000 5.051017 9.192457 8.842127 3.272234 2.522556 1.016270 8.405286 6.911306 6.208184 10.073367 9.419496 4.716805 4.400742 3.847229 5.704417 2.070195 8.889719 6.626300 6.904721 6.793652 6.551623 11.031415 10.322420 8.736704 10.222900 6.408494 5.672983 6.318049 0.000000 5.961150 9.241832 9.113428 2.526398 3.268590 1.016170 8.444771 6.950118 6.215668 10.322625 9.851823 4.720233 3.883831 4.357486 4.842043 2.066968 8.751000 6.907213 6.721597 6.555821 6.785371 11.210638 10.636581 9.312103 10.734196 5.624820 4.507021 5.496326 1.774485 0.000000 0.8883185 0.2357907 0.1999191 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 41418 LenC2= 7306 LenP2D= 23660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.11D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1162.92685964507 -1162.96719872478 -0.040339079718 -1163.18762304523 -0.220424320443 -1163.19090862576 -0.003285580535 -1163.21965705737 -0.028748431610 -1163.22217777576 -0.002520718384 -1163.22234293279 -0.000165157031 -1163.22237953638 -0.000036603593 -1163.22238248280 -0.000002946419 -1163.22259122095 -0.000208738153 -1163.22259136713 -0.000000146178 -1163.22259140479 -0.000000037659 -1163.22259166877 -0.000000263976 -1163.22259167660 -0.000000007830 -1163.22259167750 -0.000000000899 -1163.22259167760 -0.000000000100 -1163.22259167760 -0.000000000008 -1163.22259168 17 1.159227956501e+03 -5.193492074589e+03 1.641716895278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39103915e-01 -1.80971103e-01 4.58386267e-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 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027431459 0.036111347 -0.001523430 0.005251966 -0.024883153 0.007004083 -0.003680690 -0.002076264 -0.026298509 -0.014404381 0.011148509 0.006491236 -0.009699969 -0.008704995 0.000674028 0.009658171 -0.002044703 0.002528715 -0.004807482 -0.004913680 0.004160890 -0.000382074 -0.003375077 0.002005265 0.003025320 0.000769606 -0.013601978 0.008065564 -0.000444734 0.012009671 0.001952101 0.013417114 -0.005008036 0.002295265 -0.002186655 -0.006490470 -0.008854998 0.006711583 0.005683854 -0.037405317 -0.025476873 0.007747861 0.000395815 -0.014384700 -0.002232112 0.012421293 -0.000911176 -0.006929900 -0.006852391 -0.001193381 0.000512513 0.002579564 0.000265114 -0.002140404 0.000745307 -0.002186337 -0.002456392 -0.000405175 -0.000485957 0.003350004 -0.000550901 -0.002837864 0.005419112 0.001777762 0.006567944 0.001627143 0.002650515 0.007404257 0.002053577 0.002905827 0.004864516 0.005115822 0.002072783 0.004070607 0.004923400 0.004445406 -0.000829603 -0.000090094 -0.000838016 0.005463308 0.001198793 0.002702886 -0.000312314 -0.003546731 0.000793174 0.009067403 -0.000020715 -0.003288785 -0.008613842 -0.002167198 0.037405317 0.009499080 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1163.23730505551 -1163.23734425322 -0.000039197711 -1163.23734207446 0.000002178755 -1163.23734511602 -0.000003041556 -1163.23734514397 -0.000000027955 -1163.23734515363 -0.000000009654 -1163.23734515492 -0.000000001290 -1163.23734515497 -0.000000000053 -1163.23734515499 -0.000000000016 -1163.23734515500 -0.000000000008 -1163.23734515 10 1.158671485347e+03 -5.148649283100e+03 1.619758987976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.699702 -18.774321 -18.771304 -14.023000 -14.011087 -14.002605 -10.014274 -10.000345 -9.995903 -9.965867 -9.954845 -9.954347 -9.929727 -9.908181 -9.901367 -9.900683 -9.178692 -7.004179 -6.991315 -6.990190 -0.984425 -0.933574 -0.897431 -0.845251 -0.831411 -0.769469 -0.739787 -0.714692 -0.679907 -0.656535 -0.611245 -0.575909 -0.569950 -0.564463 -0.530148 -0.505374 -0.483489 -0.464319 -0.455974 -0.447238 -0.419951 -0.413639 -0.404850 -0.403696 -0.388212 -0.375399 -0.371429 -0.363269 -0.357226 -0.350673 -0.344614 -0.337435 -0.318533 -0.310859 -0.296637 -0.279271 -0.275399 -0.267195 -0.263296 -0.253963 -0.222712 -0.212235 -0.208359 -0.199139 -0.069174 -0.044498 -0.016912 0.040071 0.052229 0.065019 0.070014 0.079111 0.090233 0.096472 0.106009 0.109957 0.115230 0.123088 0.131494 0.141431 0.151016 0.155694 0.157489 0.165119 0.172184 0.176435 0.189284 0.195027 0.200452 0.206944 0.214248 0.222000 0.227593 0.243589 0.251362 0.256708 0.260995 0.264519 0.280516 0.289530 0.303509 0.308617 0.313528 0.314592 0.324873 0.339115 0.346111 0.351382 0.359662 0.363948 0.370222 0.378018 0.386363 0.388871 0.394710 0.404182 0.416956 0.433045 0.444780 0.455118 0.464364 0.487196 0.500569 0.527143 0.534094 0.539997 0.557375 0.561667 0.574435 0.584323 0.625465 0.649208 0.657412 0.691661 0.714922 0.722510 0.738694 0.763737 0.767717 0.795574 0.808125 0.816629 0.834712 0.854407 0.870959 0.882418 0.887981 0.914011 0.917332 0.932448 0.946447 0.963975 0.980887 1.006370 1.023862 1.035662 1.055903 1.065805 1.094291 1.115824 1.122900 1.131218 1.140071 1.160994 1.173411 1.188948 1.234828 1.279527 1.310047 1.329651 1.340364 1.425605 1.437858 1.510731 1.652039 1.791927 5.891581 5.917637 5.936066 8.848664 22.337922 22.437694 22.458575 22.501973 22.561787 22.573636 22.629139 22.640918 22.671064 22.713048 31.447964 31.528827 31.538943 41.507693 41.551400 217.754226 137.016814 29.117724 29.117582 22.045878 22.044894 22.045438 15.957786 15.955742 15.960628 15.956020 15.958730 15.958631 15.954332 15.956622 15.956144 15.955070 21.398156 20.479372 20.496788 20.497859 2.259365 1.839358 2.785025 1.991996 2.018643 2.329453 1.962194 1.730742 1.579329 1.658168 1.782365 1.669159 1.733857 1.762089 1.511830 1.456870 1.683094 1.203116 1.475198 1.412804 1.196775 1.484939 1.210811 1.319257 1.798422 1.058183 1.532016 1.331410 1.339253 1.559608 1.411159 1.351896 1.494849 1.491520 1.625091 2.356736 1.518623 2.167558 2.137902 2.159963 2.251191 2.083054 1.966259 1.814402 1.838004 1.799020 2.828017 2.020470 2.082302 1.449204 1.979468 1.297282 1.149307 1.305149 1.782999 1.321785 1.072214 1.136923 1.186738 1.294029 1.608103 1.584588 1.479709 1.780676 1.243996 1.657059 1.502873 1.628955 1.356016 1.521849 1.682358 1.336953 1.601134 1.544501 1.393732 1.348908 1.292806 1.462609 1.631752 1.463029 1.663023 1.398151 2.043100 1.604559 2.150041 2.412112 2.000971 2.112984 1.786598 1.858574 1.891613 1.929578 2.378997 1.959525 1.752741 2.354879 2.102543 2.074442 2.095630 2.449471 2.136567 2.261927 1.915292 2.466972 2.362463 1.984280 3.237279 2.697112 2.338162 2.173078 2.084718 2.582361 2.138439 2.785083 2.338990 2.510399 2.479112 2.839379 2.607526 2.710456 2.698683 2.541473 2.713943 2.620331 2.920128 2.860467 2.803767 2.913833 2.941748 3.076544 2.829678 2.790235 2.950619 2.774148 2.844025 2.756634 2.882754 2.637822 3.004426 2.833595 2.851663 2.818992 2.797325 2.869810 2.685486 2.745014 2.963691 2.897777 2.924184 3.080215 3.369504 4.031905 3.316762 3.667682 5.161987 5.169808 16.517445 16.574227 16.516628 34.876656 57.408656 57.400234 57.404224 57.411460 57.408358 57.380855 57.391768 57.399623 57.383566 57.388918 80.071990 80.069313 80.072212 105.845296 105.847211 561.965678 1.158671485347D+03 PT5156.900S 2018-02-14T19:12:39.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O N N N C C C C C C C C C C H H H H H H H H H 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74384 1.22400 0.97493 1.00976 1.09223 0.91432 1.79633 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0.38885 0.85609 0.92683 0.74490 0.02624 0.00890 0.18887 1.17447 0.81392 0.74938 0.70501 0.85957 0.83902 0.81591 0.06269 0.10953 0.23018 1.17418 0.81427 0.72521 0.71943 0.94480 0.86991 0.92383 0.24108 0.16582 0.21019 1.17442 0.81432 0.78376 0.24358 0.85840 0.87650 0.80134 0.04091 0.28932 0.17068 0.51860 0.26065 0.51091 0.24612 0.51030 0.26187 0.51453 0.27648 0.50648 0.23542 0.51440 0.27305 0.51347 0.25775 0.51409 0.26879 0.51364 0.25244 0.50791 0.25845 0.50699 0.23368 0.50614 0.25513 0.48766 0.17640 0.48790 0.17815 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 Cl O O N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.041576 -0.275699 -0.266725 -0.084571 0.019556 -0.587841 0.002539 -0.422494 -0.510985 -0.298120 -0.324420 0.439413 0.099935 -0.359686 -0.788724 -0.053204 0.220753 0.242971 0.227834 0.208990 0.258107 0.212547 0.228775 0.217128 0.233923 0.233637 0.259334 0.238725 0.335930 0.333950 0.00000 -4.16031332e-02 -4.13147589e-01 2.34285741e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1057 -1.0501 0.5955 1.2118 -76.1536 -103.5729 -104.0087 6.2914 -2.1851 5.8229 18.4248 -8.9945 -9.4304 6.2914 -2.1851 5.8229 -60.2320 -55.1629 7.8649 6.2593 41.3861 49.5758 -14.8475 -12.4741 -2.6878 7.7197 -3906.1176 -1306.0124 -348.2901 25.6753 -150.0161 17.6554 -7.5288 24.2811 -6.5586 -1070.4735 -934.3865 -271.9721 62.7757 -19.0146 -1.5403 0 -1163.2373452 3.715E-9 1.789E-5 13.6984115,-6.6871684,-7.0112431,4.6775001,-1.6245488,4.3292131 C01 [X(C10H14Cl1N3O2)] -0.0416031 -0.4131476 0.2342857 @ 0.000005422 -0.000002505 0.000017461 -0.000016274 -0.000047284 0.000052179 -0.000028071 0.000000037 -0.000020802 -0.000007207 -0.000005551 0.000006401 0.000002785 -0.000004863 0.000013975 -0.000029770 0.000005487 0.000011837 -0.000012546 -0.000029554 -0.000050615 0.000003307 0.000006584 0.000039747 0.000006770 0.000005975 -0.000023992 0.000037449 0.000054643 -0.000018266 0.000043198 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AuxInfo=1/0/N:15,9,8,10,11,13,12,7,14,16,1,6,4,5,2,3/E:(4,5)(15,16)/CRV:6.3,7.3,9.3,10.3,13.2,14.2/rA:30ClOON2N2NCCCCCC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s2s3;s7;s8;s2;s3s10;s9;s4s12;s1s5s12;s13;s4s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000253996 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H14ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.57889999999986 0 1 AuxInfo=1/0/N:15,9,8,10,11,13,12,7,14,16,1,6,4,5,2,3/E:(4,5)(15,16)/CRV:6.3,7.3,9.3,10.3,13.2,14.2/rA:30ClOON2N2NCCCCCC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s2s3;s7;s8;s2;s3s10;s9;s4s12;s1s5s12;s13;s4s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6835.inp" -scrdir="/scratch/" chk=000253996-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000253996 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000102 0.000026 0.017385 0.006439 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.208741e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1206.9814801347 196 452 196 64 64 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 30 30 30 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 0 229.57889999999986 AuxInfo=1/0/N:15,9,8,10,11,13,12,7,14,16,1,6,4,5,2,3/E:(4,5)(15,16)/CRV:6.3,7.3,9.3,10.3,13.2,14.2/rA:30ClOON2N2NCCCCCC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s2s3;s7;s8;s2;s3s10;s9;s4s12;s1s5s12;s13;s4s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.579767 0.000000 4.443552 2.376913 0.000000 4.583712 6.993067 6.846542 0.000000 2.695305 6.906669 6.342943 2.435982 0.000000 5.035861 8.705111 8.447530 2.349748 2.345987 0.000000 4.679522 1.481484 1.477324 6.090044 6.018113 7.890819 0.000000 3.665290 2.447739 2.504701 4.660658 4.584125 6.390261 1.531024 0.000000 3.166726 3.843804 3.065061 3.850386 3.836906 5.652760 2.556552 1.553107 0.000000 5.930883 1.483256 2.351078 8.144437 7.707676 9.692676 2.386048 3.510481 4.768061 0.000000 4.841417 2.367052 1.481858 7.738232 6.963657 9.127377 2.360603 3.279833 4.191334 1.539219 0.000000 2.815174 4.995163 4.447266 2.458323 2.451872 4.138873 3.905067 2.547553 1.514070 5.972673 5.386919 0.000000 4.108246 5.813993 5.612432 1.366163 2.784290 3.584382 4.821152 3.472637 2.589810 6.982292 6.602763 1.435733 0.000000 1.841511 5.730928 5.022346 2.743105 1.335775 3.542799 4.752356 3.386150 2.583846 6.499426 5.717356 1.416816 2.386549 0.000000 5.388184 5.794770 5.845640 2.441629 4.296399 4.790512 4.841877 3.770932 3.046246 7.107262 6.962925 2.573454 1.513547 3.808522 0.000000 3.976912 7.423069 7.103702 1.371232 1.375083 1.373162 6.546859 5.063096 4.279649 8.415172 7.843368 2.765742 2.335616 2.295943 3.701359 0.000000 5.430847 2.133414 2.072745 6.287057 6.552188 8.285091 1.107894 2.207337 2.809962 3.068651 3.191188 4.232958 4.946902 5.294425 4.656767 6.928206 0.000000 3.091930 2.679741 2.736011 4.862391 4.295699 6.243887 2.157662 1.104964 2.193482 3.453992 3.066322 2.790468 3.873458 3.161336 4.491671 4.983826 3.102421 0.000000 4.437140 2.632997 3.434055 4.434278 4.808133 6.288912 2.148855 1.107200 2.201808 3.965579 4.101980 2.816735 3.304258 3.792110 3.347420 5.023895 2.563546 1.780995 0.000000 4.190802 4.136145 3.426386 4.074394 4.580955 6.127347 2.789193 2.185981 1.106072 5.160660 4.738977 2.156481 2.725877 3.438354 2.641017 4.777485 2.587501 3.101918 2.546336 0.000000 2.756230 4.129824 2.687284 4.572586 4.080999 6.121665 2.759845 2.167436 1.104887 4.739331 3.840699 2.158988 3.425316 2.768037 4.012932 4.775585 3.087272 2.527120 3.094627 1.777260 0.000000 6.839308 2.134234 2.786684 8.943015 8.635286 10.610173 2.925513 4.287814 5.429851 1.107213 2.200451 6.752147 7.715474 7.387001 7.683370 9.303243 3.262255 4.416667 4.704624 5.643220 5.363222 0.000000 6.313455 2.093889 3.319605 8.594427 8.054904 9.995533 3.262695 4.112524 5.493620 1.101806 2.230163 6.539491 7.526810 6.936379 7.729887 8.783585 4.031570 3.830326 4.437581 5.992759 5.521275 1.813551 0.000000 4.144290 2.812393 2.141519 7.376864 6.340737 8.533976 2.819041 3.229551 4.147772 2.205328 1.107608 5.095885 6.370015 5.181135 6.945688 7.314974 3.830865 2.654463 4.066662 4.913135 3.798158 3.110065 2.479309 0.000000 5.423899 3.330401 2.088066 8.638443 7.743869 9.975809 3.276213 4.280523 5.001609 2.231402 1.100558 6.229991 7.497250 6.492232 7.866010 8.695404 3.926796 4.087653 5.152510 5.491604 4.471240 2.473856 2.835413 1.812236 0.000000 5.573757 4.949641 5.349839 3.226889 4.835029 5.530078 4.163845 3.220221 2.933258 6.337222 6.394067 2.863372 2.178777 4.178608 1.104973 4.395060 3.948004 4.033669 2.578556 2.514911 4.001090 6.879335 6.929725 6.449215 7.343898 0.000000 6.232886 6.704381 6.919424 2.479570 4.738046 4.686479 5.857117 4.762666 4.122300 8.066745 7.998707 3.463339 2.142518 4.525736 1.100140 3.848666 5.654746 5.420907 4.206420 3.735383 5.085230 8.646134 8.633743 7.950076 8.927162 1.796202 0.000000 5.658128 6.056645 5.796176 3.144471 4.819658 5.429655 4.936108 4.095944 3.111987 7.297308 7.064594 2.938001 2.173576 4.219333 1.106458 4.328482 4.566680 4.936970 3.873493 2.396211 3.907362 7.761027 8.043191 7.169403 7.869239 1.780089 1.791209 0.000000 5.051018 9.192458 8.842127 3.272234 2.522557 1.016270 8.405286 6.911306 6.208184 10.073367 9.419496 4.716805 4.400742 3.847230 5.704416 2.070195 8.889719 6.626300 6.904721 6.793652 6.551623 11.031416 10.322421 8.736704 10.222900 6.408494 5.672983 6.318048 0.000000 5.961151 9.241832 9.113428 2.526398 3.268590 1.016171 8.444771 6.950119 6.215668 10.322625 9.851823 4.720234 3.883831 4.357487 4.842043 2.066968 8.751000 6.907213 6.721597 6.555821 6.785371 11.210639 10.636582 9.312103 10.734196 5.624820 4.507021 5.496326 1.774485 0.000000 C10H14ClN3O2 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 0 229.57889999999986 AuxInfo=1/0/N:15,9,8,10,11,13,12,7,14,16,1,6,4,5,2,3/E:(4,5)(15,16)/CRV:6.3,7.3,9.3,10.3,13.2,14.2/rA:30ClOON2N2NCCCCCC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s2s3;s7;s8;s2;s3s10;s9;s4s12;s1s5s12;s13;s4s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8883185 0.2357907 0.1999192 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= 8256 NPrTT= 41418 LenC2= 7306 LenP2D= 23660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.11D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1162.96096690761 -1162.97694454957 -0.015977641957 -1163.18777056049 -0.210826010924 -1163.19916202706 -0.011391466567 -1163.23406395498 -0.034901927922 -1163.23703009333 -0.002966138350 -1163.23724005249 -0.000209959161 -1163.23729342459 -0.000053372103 -1163.23730028130 -0.000006856710 -1163.23733669800 -0.000036416700 -1163.23733661485 0.000000083149 -1163.23733687847 -0.000000263617 -1163.23733701223 -0.000000133761 -1163.23733702410 -0.000000011873 -1163.23733702504 -0.000000000937 -1163.23733702514 -0.000000000097 -1163.23733702510 0.000000000044 -1163.23733703 17 1.158671537046e+03 -5.148649347407e+03 1.619758993201e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202029. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.08D-15 1.08D-09 XBig12= 3.09D+02 1.16D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.08D-15 1.08D-09 XBig12= 9.08D+01 1.80D+00. 90 vectors produced by pass 2 Test12= 9.08D-15 1.08D-09 XBig12= 4.07D-01 6.49D-02. 90 vectors produced by pass 3 Test12= 9.08D-15 1.08D-09 XBig12= 3.37D-04 2.47D-03. 61 vectors produced by pass 4 Test12= 9.08D-15 1.08D-09 XBig12= 4.99D-08 3.55D-05. 7 vectors produced by pass 5 Test12= 9.08D-15 1.08D-09 XBig12= 8.56D-12 2.73D-07. 2 vectors produced by pass 6 Test12= 9.08D-15 1.08D-09 XBig12= 1.52D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 430 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.661 9.489 148.271 14.704 -4.657 92.798 320.475 22.392 287.698 42.257 -7.810 161.628 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1542.100S 2018-02-14T19:19:14.000+01:00 -100.69970 -18.77432 -18.77130 -14.02300 -14.01109 -14.00261 -10.01428 -10.00035 -9.99590 -9.96587 -9.95484 -9.95435 -9.92973 -9.90818 -9.90136 -9.90068 -9.17869 -7.00418 -6.99132 -6.99019 -0.98442 -0.93357 -0.89743 -0.84525 -0.83141 -0.76947 -0.73979 -0.71469 -0.67991 -0.65654 -0.61125 -0.57591 -0.56995 -0.56446 -0.53015 -0.50538 -0.48349 -0.46432 -0.45597 -0.44723 -0.41995 -0.41364 -0.40485 -0.40370 -0.38821 -0.37540 -0.37143 -0.36327 -0.35723 -0.35067 -0.34461 -0.33743 -0.31853 -0.31086 -0.29664 -0.27927 -0.27540 -0.26720 -0.26330 -0.25396 -0.22271 -0.21223 -0.20836 -0.19914 -0.06917 -0.04450 -0.01691 0.04007 0.05223 0.06502 0.07001 0.07911 0.09024 0.09647 0.10601 0.10996 0.11523 0.12309 0.13150 0.14143 0.15102 0.15569 0.15749 0.16512 0.17218 0.17643 0.18929 0.19502 0.20045 0.20694 0.21425 0.22200 0.22759 0.24359 0.25134 0.25671 0.26099 0.26452 0.28052 0.28952 0.30350 0.30861 0.31353 0.31459 0.32488 0.33911 0.34611 0.35138 0.35966 0.36395 0.37022 0.37802 0.38636 0.38886 0.39470 0.40418 0.41696 0.43304 0.44478 0.45512 0.46437 0.48720 0.50058 0.52714 0.53410 0.53999 0.55737 0.56167 0.57444 0.58433 0.62546 0.64921 0.65742 0.69166 0.71493 0.72251 0.73870 0.76374 0.76772 0.79557 0.80813 0.81663 0.83472 0.85440 0.87096 0.88242 0.88798 0.91401 0.91733 0.93245 0.94645 0.96397 0.98089 1.00637 1.02387 1.03566 1.05591 1.06581 1.09430 1.11582 1.12290 1.13122 1.14007 1.16099 1.17341 1.18895 1.23483 1.27953 1.31005 1.32965 1.34036 1.42560 1.43784 1.51072 1.65204 1.79192 5.89160 5.91764 5.93607 8.84867 22.33792 22.43769 22.45858 22.50198 22.56179 22.57364 22.62914 22.64092 22.67107 22.71305 31.44796 31.52883 31.53894 41.50770 41.55140 217.75422 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 Cl O O N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.041573 -0.275714 -0.266736 -0.084541 0.019585 -0.587828 0.002600 -0.422504 -0.510969 -0.298149 -0.324399 0.439455 0.099929 -0.359740 -0.788721 -0.053259 0.220744 0.242966 0.227827 0.208984 0.258101 0.212556 0.228778 0.217119 0.233920 0.233636 0.259330 0.238722 0.335929 0.333950 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 Cl O O N N N C C C C C C C C C C -0.041573 -0.275714 -0.266736 -0.084541 0.019585 0.082052 0.223344 0.048289 -0.043884 0.143184 0.126640 0.439455 0.099929 -0.359740 -0.057032 -0.053259 0.00000 4.55347935e-02 4.05479191e-01 2.46693983e-01 1.97660909e+02 9.48860742e+00 1.48271106e+02 1.47036639e+01 -4.65652161e+00 9.27976867e+01 -13.7566 -3.8857 -0.0017 -0.0015 -0.0011 4.6130 14.7582 29.0652 45.1066 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4661 28.9394 45.0302 50.4388 98.0318 108.6733 147.8161 169.8993 183.8426 213.7783 230.5004 251.4436 292.5692 305.4150 329.1427 377.6814 416.7097 469.7495 475.2646 516.1797 522.0591 527.4868 561.6957 579.6726 613.9902 674.1390 677.5336 745.0704 760.6666 783.7666 797.8040 834.7789 856.3612 879.9433 926.7772 931.0373 971.9848 983.2095 991.3623 1024.2419 1042.0700 1052.4147 1076.3442 1098.1330 1113.1318 1147.3575 1157.5568 1186.2615 1195.2605 1236.8221 1269.5923 1279.3846 1294.5499 1315.5344 1322.5064 1325.7252 1341.0402 1361.3718 1366.7315 1390.8123 1446.8427 1455.5312 1468.8906 1472.1829 1475.9945 1476.9688 1483.8414 1490.3570 1572.1172 1611.7103 2986.6054 2989.9036 2995.1999 2998.2409 2999.0235 3006.0418 3053.0191 3065.3542 3075.0882 3091.9533 3106.9829 3123.2438 3561.6373 3720.0947 4.3734 5.1517 4.6895 4.7068 3.9941 4.3720 1.1094 3.1875 6.1403 4.3386 3.3904 2.8849 3.0261 4.9444 2.9040 8.0684 4.0014 3.6751 1.2437 2.8673 1.2636 3.4695 3.5353 5.3417 2.3657 5.5011 6.6304 2.0790 5.0184 6.9526 4.0743 2.5577 2.3506 4.9689 2.6407 3.4406 2.7142 2.1015 3.2622 3.2623 1.7704 2.3167 2.0117 2.2783 2.1176 2.9329 1.1376 1.5824 1.2702 1.1804 1.8224 1.2667 2.0246 1.7593 2.0880 1.3515 1.3983 1.4034 4.0106 1.3591 1.3018 1.1189 1.1443 1.0896 1.1502 2.2222 1.0947 3.3532 4.6334 1.7342 1.0390 1.0701 1.0648 1.0606 1.0810 1.0628 1.0984 1.0965 1.1032 1.1003 1.1025 1.0983 1.0442 1.1060 0.0005 0.0025 0.0056 0.0071 0.0226 0.0304 0.0143 0.0542 0.1223 0.1168 0.1061 0.1075 0.1526 0.2717 0.1854 0.6781 0.4094 0.4778 0.1655 0.4501 0.2029 0.5688 0.6572 1.0575 0.5255 1.4730 1.7933 0.6800 1.7108 2.5164 1.5279 1.0501 1.0156 2.2668 1.3364 1.7572 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