Gaussian 09 GINC-KIMIK2026 CBGUSER 000255480 EM64L-G09RevD.01 13-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 238.13209999999987 0 1 AuxInfo=1/0/N:18,14,17,7,9,10,13,11,8,15,16,12,6,3,4,5,2,1/E:(15,16)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:29OOO1O1O1NCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4s5;;s7;s1s7;s8;s10;s1s3s8;s11;s11;s6s13;s2s15;s14s16;s2;s7;s7;s9;s9;s10;s13;s14;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7995.inp" -scrdir="/scratch/" chk=000255480.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 000255480 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 6 7 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 16 17 18 18 18 9 12 16 18 12 6 6 15 8 9 19 20 10 12 21 22 11 23 13 14 15 24 17 25 16 17 26 27 28 29 1.4625 1.3915 1.3792 1.4561 1.2025 1.2195 1.2182 1.4764 1.5045 1.5379 1.1079 1.1073 1.338 1.4956 1.1017 1.1019 1.469 1.1008 1.3993 1.4121 1.4066 1.096 1.3894 1.0959 1.4091 1.4061 1.0921 1.0974 1.0981 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 16 4 4 5 8 8 8 9 9 19 7 7 10 1 1 1 7 7 21 8 8 11 10 10 13 1 1 3 11 11 15 11 11 17 6 6 13 2 2 15 14 14 16 2 2 2 27 27 28 1 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 18 5 15 15 9 19 20 19 20 20 10 12 12 7 21 22 21 22 22 11 23 23 13 14 14 3 8 8 15 24 24 17 25 25 13 16 16 15 17 17 16 26 26 27 28 29 28 29 29 110.9894 115.7159 124.6815 116.6467 118.6355 104.9927 111.2339 111.6322 111.525 111.4517 106.1246 124.7537 107.3829 127.8486 107.0201 105.0105 105.2537 114.0733 113.9026 110.7022 127.2954 118.9463 113.7485 118.3656 122.205 119.4129 118.1873 109.4409 132.3623 120.5817 120.5617 118.8565 120.4509 119.874 119.6726 117.1408 123.465 119.3704 122.6776 116.8106 120.0633 120.0898 121.1026 118.8074 101.4482 110.3507 109.5697 110.9839 111.7165 112.2549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 18 18 16 16 16 4 4 5 5 9 9 19 19 20 20 8 8 8 19 19 19 20 20 20 7 7 12 12 7 7 10 10 8 8 23 23 10 10 14 14 10 10 13 13 11 11 24 24 11 11 25 25 6 6 13 13 2 2 15 15 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 12 12 16 16 18 18 18 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 17 17 17 17 7 21 22 3 8 15 17 27 28 29 13 16 13 16 10 12 10 12 10 12 1 21 22 1 21 22 1 21 22 11 23 11 23 1 3 1 3 13 14 13 14 15 24 15 24 17 25 17 25 6 16 6 16 16 26 16 26 2 17 2 17 14 26 14 26 -1.7779 -123.3615 119.7351 178.1047 -0.9165 -85.3224 102.3693 178.7212 61.023 -63.0717 38.4174 -139.7944 -139.4921 42.2962 174.5138 -4.1788 -64.7182 116.5892 53.6167 -125.0759 3.6668 119.3517 -112.2218 -116.909 -1.2241 127.2024 124.6828 -119.6323 8.7942 -178.2046 0.5801 0.2153 178.9999 3.2981 -175.5342 -175.3415 5.8262 138.1198 -43.3661 -40.7183 137.7958 179.98 -0.1278 1.4233 -178.6845 -178.4493 2.1281 0.0498 -179.3728 179.5821 -2.1297 -0.3119 177.9763 -0.7935 179.0373 178.6302 -1.5389 7.4821 179.5487 -170.6918 1.3748 172.5949 -7.2398 0.0743 -179.7604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7425 LenP2D= 24506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.58D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00506 0.00742 0.00789 0.01007 0.01527 0.01625 0.01764 0.01941 0.01992 0.02043 0.02053 0.02075 0.02101 0.02124 0.02186 0.03171 0.03385 0.03664 0.04415 0.04816 0.05427 0.05966 0.08124 0.09046 0.10085 0.10445 0.10720 0.11297 0.11625 0.15822 0.15887 0.15974 0.15992 0.16022 0.16066 0.16464 0.21898 0.22430 0.22876 0.23538 0.23637 0.24346 0.24576 0.24934 0.25018 0.25213 0.25469 0.26076 0.27988 0.30768 0.31503 0.32729 0.32827 0.32893 0.33441 0.33507 0.33601 0.33726 0.33975 0.34135 0.34198 0.34574 0.34593 0.35311 0.35594 0.37114 0.38521 0.41262 0.42307 0.44123 0.45103 0.45330 0.47116 0.49103 0.52321 0.55312 0.62766 0.95436 1.00693 1.02913 RFO step: Lambda=-1.23693451D-08. 1 2 0.00023164 0.00000009 0.00000040 0.00000040 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 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 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 2.82150 2.67839 2.63485 2.80216 2.36118 2.44354 2.43795 2.79488 2.88390 2.92244 2.09182 2.08386 2.59764 2.82815 2.07869 2.08674 2.77955 2.08241 2.68631 2.70421 2.66037 2.06973 2.65422 2.06688 2.69648 2.67808 2.06894 2.07760 2.08375 2.09160 1.91918 2.04581 2.16147 2.05269 2.06873 1.80316 1.92148 1.97443 1.92493 1.95773 1.88194 2.13975 1.87230 2.27114 1.83617 1.86629 1.87546 1.99531 1.96302 1.91922 2.34578 1.98060 1.95676 2.02801 2.20075 2.05435 2.09237 1.89547 2.29521 2.11761 2.10969 2.05588 2.10270 2.08150 2.09882 2.04158 2.12936 2.11220 2.14707 2.07998 2.04863 2.13022 2.10028 2.05232 1.83183 1.91531 1.92654 1.92580 1.92256 1.93904 -0.33657 -2.46466 1.75863 -3.04302 0.11397 -1.69818 1.57834 -3.05766 1.15625 -0.98654 0.47749 -2.65402 -2.63891 0.51277 2.79171 -0.35221 -1.43590 1.70336 0.67088 -2.47304 0.41206 2.45412 -1.62419 -1.64109 0.40098 2.60585 2.54411 -1.69701 0.50787 3.13186 -0.02094 -0.00682 3.12356 0.15989 -2.96387 -2.98427 0.17516 3.06830 -0.08706 -0.06220 3.06564 -3.12523 0.01158 0.02892 -3.11745 -3.12640 -0.00413 0.00124 3.12351 3.11198 -0.03959 -0.02497 3.10664 -0.02165 3.08997 3.13946 -0.03211 0.14087 -3.13339 -2.99023 0.01870 3.02588 -0.08653 0.01165 -3.10075 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 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-0.00010 0.00000 -0.00003 -0.00001 0.00004 0.00000 0.00005 0.00003 0.00004 0.00007 0.00008 0.00005 0.00004 0.00000 -0.00001 -0.00003 -0.00005 -0.00003 -0.00004 -0.00001 -0.00004 -0.00002 -0.00004 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00006 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00006 0.00003 -0.00009 0.00009 0.00001 -0.00003 0.00000 0.00003 0.00003 -0.00003 0.00004 0.00000 -0.00002 -0.00003 0.00008 0.00009 0.00010 -0.00010 -0.00008 -0.00050 -0.00055 0.00046 0.00045 0.00048 0.00009 0.00005 0.00018 0.00014 -0.00010 0.00000 -0.00008 0.00001 -0.00012 -0.00003 -0.00004 -0.00007 -0.00004 -0.00006 -0.00009 -0.00006 -0.00003 -0.00006 -0.00003 0.00001 0.00005 -0.00010 -0.00006 0.00005 0.00008 0.00016 0.00018 -0.00001 -0.00004 -0.00005 -0.00008 -0.00002 0.00000 0.00000 0.00003 0.00005 0.00003 0.00002 0.00000 -0.00010 -0.00006 -0.00012 -0.00008 0.00001 -0.00006 0.00002 -0.00004 0.00007 0.00013 0.00003 0.00008 -0.00002 0.00004 -0.00006 0.00001 0.00000 -0.00006 -0.00003 -0.00006 0.00000 -0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00004 0.00006 -0.00004 -0.00003 0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00004 0.00003 -0.00005 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00004 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00004 0.00002 0.00000 -0.00002 0.00001 -0.00007 0.00006 -0.00011 0.00011 0.00000 -0.00004 0.00001 0.00003 0.00004 -0.00004 0.00006 0.00003 -0.00003 -0.00005 -0.00009 -0.00007 -0.00007 -0.00007 -0.00003 -0.00062 -0.00067 0.00063 0.00059 0.00064 0.00025 0.00016 0.00031 0.00022 -0.00026 -0.00018 -0.00027 -0.00019 -0.00030 -0.00023 0.00017 0.00014 0.00017 0.00017 0.00015 0.00018 0.00021 0.00019 0.00022 -0.00003 0.00004 -0.00013 -0.00006 0.00013 0.00019 0.00022 0.00028 0.00013 0.00017 0.00006 0.00010 0.00000 0.00002 -0.00003 -0.00002 -0.00002 -0.00007 0.00002 -0.00003 -0.00010 -0.00002 -0.00012 -0.00003 0.00004 -0.00001 0.00009 0.00004 0.00012 0.00017 0.00002 0.00007 -0.00005 0.00000 -0.00008 -0.00003 2.82150 2.67833 2.63482 2.80210 2.36118 2.44354 2.43792 2.79492 2.88388 2.92242 2.09183 2.08386 2.59762 2.82819 2.07869 2.08674 2.77956 2.08241 2.68632 2.70421 2.66036 2.06973 2.65422 2.06688 2.69641 2.67809 2.06894 2.07760 2.08376 2.09161 1.91919 2.04585 2.16153 2.05266 2.06870 1.80316 1.92147 1.97446 1.92492 1.95775 1.88190 2.13978 1.87225 2.27116 1.83613 1.86628 1.87546 1.99531 1.96306 1.91922 2.34580 1.98061 1.95673 2.02799 2.20076 2.05436 2.09238 1.89547 2.29521 2.11755 2.10970 2.05592 2.10272 2.08150 2.09880 2.04160 2.12929 2.11225 2.14696 2.08009 2.04863 2.13018 2.10028 2.05235 1.83186 1.91527 1.92660 1.92583 1.92253 1.93898 -0.33666 -2.46473 1.75856 -3.04310 0.11395 -1.69881 1.57767 -3.05703 1.15684 -0.98590 0.47773 -2.65386 -2.63860 0.51299 2.79145 -0.35239 -1.43618 1.70317 0.67058 -2.47326 0.41223 2.45426 -1.62401 -1.64091 0.40112 2.60603 2.54433 -1.69682 0.50809 3.13183 -0.02090 -0.00695 3.12350 0.16002 -2.96368 -2.98405 0.17543 3.06842 -0.08689 -0.06214 3.06573 -3.12523 0.01160 0.02889 -3.11747 -3.12642 -0.00420 0.00127 3.12348 3.11188 -0.03961 -0.02509 3.10661 -0.02161 3.08995 3.13955 -0.03207 0.14098 -3.13322 -2.99021 0.01877 3.02582 -0.08653 0.01157 -3.10079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.001049 0.000232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.995146e-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 1 1 2 2 3 4 5 6 7 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 16 17 18 18 18 9 12 16 18 12 6 6 15 8 9 19 20 10 12 21 22 11 23 13 14 15 24 17 25 16 17 26 27 28 29 1.4931 1.4173 1.3943 1.4828 1.2495 1.2931 1.2901 1.479 1.5261 1.5465 1.1069 1.1027 1.3746 1.4966 1.1 1.1043 1.4709 1.102 1.4215 1.431 1.4078 1.0953 1.4046 1.0937 1.4269 1.4172 1.0948 1.0994 1.1027 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 16 4 4 5 8 8 8 9 9 19 7 7 10 1 1 1 7 7 21 8 8 11 10 10 13 1 1 3 11 11 15 11 11 17 6 6 13 2 2 15 14 14 16 2 2 2 27 27 28 1 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 18 5 15 15 9 19 20 19 20 20 10 12 12 7 21 22 21 22 22 11 23 23 13 14 14 3 8 8 15 24 24 17 25 25 13 16 16 15 17 17 16 26 26 27 28 29 28 29 29 109.9611 117.2163 123.8429 117.6108 118.5293 103.3132 110.0925 113.1264 110.2902 112.1696 107.827 122.5984 107.2747 130.1268 105.2049 106.9304 107.456 114.3229 112.4727 109.9633 134.4035 113.4798 112.1141 116.1962 126.0939 117.7054 119.884 108.6027 131.5059 121.3299 120.8765 117.7931 120.4757 119.2613 120.2537 116.9741 122.0034 121.0199 123.0182 119.1738 117.3778 122.0524 120.3369 117.5894 104.9559 109.7389 110.3826 110.3401 110.1547 111.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 18 18 16 16 16 4 4 5 5 9 9 19 19 20 20 8 8 8 19 19 19 20 20 20 7 7 12 12 7 7 10 10 8 8 23 23 10 10 14 14 10 10 13 13 11 11 24 24 11 11 25 25 6 6 13 13 2 2 15 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 9 12 12 16 16 18 18 18 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 17 17 17 7 21 22 3 8 15 17 27 28 29 13 16 13 16 10 12 10 12 10 12 1 21 22 1 21 22 1 21 22 11 23 11 23 1 3 1 3 13 14 13 14 15 24 15 24 17 25 17 25 6 16 6 16 16 26 16 26 2 17 2 17 14 26 14 -19.2841 -141.2145 100.7619 -174.3524 6.5302 -97.2988 90.4321 -175.191 66.2483 -56.5246 27.358 -152.064 -151.1986 29.3794 159.9535 -20.1799 -82.2713 97.5953 38.4389 -141.6946 23.6094 140.611 -93.059 -94.0274 22.9742 149.3042 145.767 -97.2314 29.0986 179.4424 -1.2 -0.3909 178.9666 9.161 -169.8171 -170.986 10.0359 175.8005 -4.9881 -3.5635 175.648 -179.0624 0.6636 1.6573 -178.6167 -179.1296 -0.2367 0.0712 178.9641 178.3036 -2.2684 -1.4306 177.9974 -1.2405 177.042 179.8776 -1.8399 8.071 -179.5298 -171.3278 1.0714 173.37 -4.9575 0.6675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.13209999999987 AuxInfo=1/0/N:18,14,17,7,9,10,13,11,8,15,16,12,6,3,4,5,2,1/E:(15,16)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:29OOO1O1O1NCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4s5;;s7;s1s7;s8;s10;s1s3s8;s11;s11;s6s13;s2s15;s14s16;s2;s7;s7;s9;s9;s10;s13;s14;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.021159 0.000000 2.227795 5.980869 0.000000 8.366118 4.002976 7.062499 0.000000 8.632396 2.946655 6.966535 2.159182 0.000000 7.942675 2.972795 6.405760 1.219512 1.218248 0.000000 2.412661 8.048180 3.603637 7.394064 8.248835 7.318501 0.000000 2.357636 6.578246 2.471056 6.307833 6.958690 6.073781 1.504519 0.000000 1.462517 8.832276 3.471013 8.592854 9.182906 8.370257 1.537931 2.413705 0.000000 3.650783 5.648205 3.132806 5.066500 5.902890 4.919994 2.519681 1.337977 3.710701 0.000000 4.483927 4.181098 3.179322 4.147333 4.678213 3.760045 3.911897 2.515929 4.906530 1.468974 0.000000 1.391546 6.650023 1.202459 7.106514 7.339749 6.636190 2.417588 1.495559 2.352302 2.546063 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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 1.13241 0.85923 0.95788 0.87790 1.02629 1.20671 1.18862 0.18160 0.39646 0.38278 1.13226 0.85947 0.93770 0.90344 1.05773 1.30932 1.08935 0.23919 0.44670 0.30341 1.13244 0.85920 0.97415 0.83916 1.21040 1.05028 1.15276 0.33653 0.30482 0.32780 1.13261 0.85892 0.98368 0.90633 1.25841 1.08922 0.99897 0.40189 0.30084 0.23732 1.13259 0.85893 0.98112 0.90913 1.05566 1.23761 1.06049 0.27316 0.39998 0.26805 1.15949 0.83056 0.89876 0.56922 1.00673 1.00740 0.97095 0.20326 0.22334 0.10568 1.17419 0.81421 0.72222 0.66506 0.86016 0.93433 0.91107 0.08433 0.22967 0.16218 1.17433 0.81400 0.75267 0.40048 0.92748 0.82852 0.85674 -0.09627 0.13473 0.03826 1.17438 0.81418 0.74890 0.61284 0.87995 0.89379 0.82589 0.09082 0.16620 0.10541 1.17436 0.81390 0.75129 0.57792 0.92628 0.81553 0.88053 0.00787 0.22208 0.18333 1.17430 0.81392 0.75527 0.40656 0.90891 0.91086 0.81105 -0.14179 -0.25218 0.16148 1.17452 0.81380 0.80393 0.21803 0.80611 0.81786 0.87195 0.07304 0.13448 0.15282 1.17434 0.81392 0.75071 0.59291 0.90751 0.94145 0.78028 0.13495 0.21478 0.21576 1.17441 0.81392 0.76161 0.54644 0.94945 0.91635 0.74096 0.14236 0.08704 0.18078 1.17429 0.81384 0.75936 0.37102 0.86199 0.86277 0.88136 -0.04676 -0.08043 0.18177 1.17441 0.81386 0.77265 0.32613 0.81959 0.91537 0.81372 -0.03834 -0.00120 0.17555 1.17434 0.81401 0.75387 0.54340 0.91631 0.93275 0.78841 0.01839 0.17614 0.24039 1.17435 0.81425 0.75078 0.69395 0.91464 0.99916 0.73099 0.17449 0.19994 0.08180 0.50877 0.23942 0.50910 0.23868 0.51565 0.24908 0.51556 0.24856 0.51336 0.24608 0.50927 0.21665 0.51000 0.21949 0.51055 0.22183 0.51511 0.25142 0.50872 0.22090 0.51905 0.26442 -4.8264 0.3343 1.7546 5.1463 -96.7846 -105.7453 -107.9700 -17.7980 -21.1398 -3.0291 6.7154 -2.2453 -4.4700 -17.7980 -21.1398 -3.0291 -122.6401 22.5269 -8.2684 -17.0980 6.9674 6.4981 16.9196 15.5144 -9.5908 14.6983 -5441.2958 -914.6937 -607.7411 -384.2584 -309.8199 -160.2634 -204.4559 -103.3126 -208.9867 -1231.3122 -1120.8962 -275.9998 -103.4812 -69.7695 -96.5213 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 0 238.13209999999987 AuxInfo=1/0/N:18,14,17,7,9,10,13,11,8,15,16,12,6,3,4,5,2,1/E:(15,16)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:29OOO1O1O1NCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4s5;;s7;s1s7;s8;s10;s1s3s8;s11;s11;s6s13;s2s15;s14s16;s2;s7;s7;s9;s9;s10;s13;s14;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.531287 0.000000 2.309717 6.583862 0.000000 8.705751 4.163808 7.636089 0.000000 9.437513 2.805941 7.974338 2.279144 0.000000 8.458903 2.976596 7.128795 1.293066 1.290109 0.000000 2.414971 8.244146 3.660540 7.282623 8.489329 7.360700 0.000000 2.366849 6.817852 2.505880 6.389621 7.331905 6.261697 1.526095 0.000000 1.493074 9.144266 3.559423 8.635736 9.630906 8.579584 1.546489 2.409881 0.000000 3.705835 5.737564 3.217284 5.016941 6.013085 4.909418 2.545365 1.374612 3.709357 0.000000 4.697638 4.270684 3.462885 4.186143 4.799947 3.788323 3.983229 2.623449 5.003344 1.470875 0.000000 1.417341 7.123428 1.249483 7.478327 8.113361 7.153444 2.434173 1.496593 2.383902 2.604044 3.369625 0.000000 6.023324 3.753918 4.881306 2.777520 3.581118 2.461333 4.951923 3.801975 6.141917 2.455663 1.421536 4.747281 0.000000 4.811946 3.722467 2.965955 5.001799 5.067909 4.297344 4.794601 3.281664 5.507208 2.586736 1.431006 3.401474 2.441325 0.000000 7.148078 2.479594 5.685265 2.373203 2.382095 1.478985 6.305692 5.058014 7.420028 3.770640 2.466542 5.799569 1.407805 2.819818 0.000000 7.238387 1.394301 5.416333 3.641603 2.913585 2.541724 6.860297 5.445748 7.781912 4.349907 2.882710 5.835544 2.467474 2.468574 1.426914 0.000000 6.163518 2.424641 4.160566 4.772888 4.300040 3.808778 6.177471 4.674743 6.903919 3.848948 2.461566 4.761089 2.804679 1.404554 2.429877 1.417178 0.000000 9.277317 1.482837 7.328263 4.958945 3.051598 3.682240 9.115604 7.682273 9.907264 6.644475 5.199402 7.911185 4.689556 4.600601 3.419626 2.456428 3.306124 0.000000 2.958958 8.602938 4.144072 7.481399 8.871906 7.675998 1.106942 2.171395 2.191852 3.017334 4.413763 3.006978 5.312620 5.238425 6.664506 7.247677 6.594231 9.606391 0.000000 3.330756 8.481907 4.539039 7.061185 8.370221 7.248452 1.102729 2.206107 2.212390 2.796167 4.241191 3.335058 4.964466 5.261983 6.354462 7.089702 6.585686 9.286753 1.785700 0.000000 2.096620 10.094920 4.314354 9.502374 10.607217 9.516359 2.236725 3.322378 1.099997 4.619226 5.945734 3.216375 7.072874 6.439252 8.370849 8.739500 7.840571 10.915779 2.418065 2.853198 0.000000 2.106607 9.434586 4.049632 8.899527 9.786102 8.804625 2.217323 2.964931 1.104253 4.125837 5.363432 2.955698 6.435610 5.880750 7.689734 8.073342 7.237017 10.057157 3.078173 2.439224 1.805212 0.000000 4.407257 6.180835 4.274080 4.637990 5.976550 4.799065 2.650253 2.076278 4.053363 1.101963 2.144328 3.515989 2.527107 3.489912 3.934790 4.819580 4.602139 7.098549 2.994940 2.520279 4.880942 4.416713 0.000000 6.355910 4.621231 5.566954 2.425056 3.823438 2.612940 4.886219 4.019773 6.217220 2.660200 2.195075 5.209916 1.095254 3.447724 2.149282 3.441684 3.899176 5.511017 5.187742 4.692052 7.100971 6.481418 2.250334 0.000000 4.078116 4.593815 1.990798 6.068281 6.141788 5.391002 4.561178 3.054861 5.006562 2.841812 2.184978 2.704565 3.434309 1.093745 3.913552 3.454947 2.171875 5.394271 5.017426 5.205583 5.890523 5.422069 3.899883 4.359506 0.000000 6.569476 2.617285 4.379786 5.726819 4.991129 4.689574 6.921472 5.397737 7.487895 4.752445 3.455676 5.210907 3.898663 2.173669 3.415048 2.155049 1.094838 3.299873 7.332566 7.425813 8.393475 7.828323 5.592751 4.992658 2.508784 0.000000 10.232817 2.061308 8.207294 5.613325 3.621210 4.396440 10.112663 8.666006 10.911457 7.629609 6.167512 8.854961 5.633072 5.510928 4.305472 3.327292 4.149983 1.099420 10.555019 10.314821 11.901079 11.098064 8.080826 6.431875 6.261592 3.971807 0.000000 9.530783 2.125827 7.749787 4.505052 2.393437 3.254842 9.164576 7.808214 10.016991 6.691430 5.309661 8.192472 4.591782 4.972708 3.323140 2.791537 3.843367 1.102673 9.700587 9.204212 11.053402 10.088257 7.007930 5.254405 5.856966 4.077730 1.807590 0.000000 8.838843 2.137082 6.842161 5.700953 3.926252 4.410368 8.932692 7.467365 9.567303 6.573094 5.170930 7.518074 4.932094 4.373520 3.854257 2.734014 3.127505 1.106827 9.501093 9.158260 10.587435 9.663589 7.156443 5.843831 5.004636 2.908786 1.808963 1.821984 0.000000 0.9583917 0.1857392 0.1589166 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7307 LenP2D= 24038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.72D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 194 194 194 194 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -893.092645203299 -892.421279347612 0.671365855687 -891.095603514700 1.325675832912 -893.296213524918 -2.200610010218 -893.469816749644 -0.173603224726 -893.495787206416 -0.025970456772 -893.504200651797 -0.008413445381 -893.504860278754 -0.000659626957 -893.504964241429 -0.000103962675 -893.505065166850 -0.000100925420 -893.505103772057 -0.000038605207 -893.505130642098 -0.000026870041 -893.505138172105 -0.000007530007 -893.505028125622 0.000110046484 -893.505027947890 0.000000177732 -893.505028614043 -0.000000666153 -893.505028643783 -0.000000029740 -893.505028756156 -0.000000112373 -893.505028776552 -0.000000020396 -893.505028777877 -0.000000001324 -893.505028777973 -0.000000000096 -893.505028778000 -0.000000000027 -893.505028777988 0.000000000012 -893.505028778 23 8.907560131549e+02 -4.625109481402e+03 1.573366660504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.89885690e+00 1.31522510e-01 6.90317237e-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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.008846036 -0.001132276 -0.005029099 0.004910736 -0.001310470 0.009710621 0.051062653 -0.036235174 -0.037482498 -0.007225860 0.058101161 0.078072554 0.068502902 0.005410450 -0.069345716 -0.053084758 -0.052190639 -0.003203194 -0.005767937 0.009416212 0.013911770 -0.025011079 -0.005950011 -0.008919814 -0.013329702 0.001440388 -0.003623842 0.023114504 0.005333152 0.011260011 -0.006455480 -0.000695052 0.001449395 -0.026670413 0.024649868 0.025710015 0.007675084 0.009083785 0.005022151 -0.010699438 -0.009536348 -0.001969556 -0.015912733 -0.002871194 0.000556908 0.004168590 -0.004413023 0.000676653 -0.000080498 -0.001988830 -0.001019643 0.015302203 -0.002168653 -0.000990667 -0.000301399 -0.000312777 -0.001803964 -0.000251530 -0.001508306 -0.000692971 -0.002841913 0.004371383 0.002683655 -0.003277548 0.001897209 0.004262269 -0.002956156 0.003160776 -0.002171799 0.000514077 -0.000536070 0.000364185 0.003587982 0.002122769 0.001970766 0.002032620 -0.000559233 0.000928268 0.003659794 0.000410301 -0.008443175 0.000788672 -0.000373978 -0.003324012 -0.002607336 -0.003615418 -0.008559271 0.078072554 0.020158143 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -893.535219216157 -893.535316053405 -0.000096837248 -893.535315128674 0.000000924731 -893.535388114820 -0.000072986145 -893.535385391586 0.000002723234 -893.535388437965 -0.000003046379 -893.535388367113 0.000000070851 -893.535388546573 -0.000000179460 -893.535388555543 -0.000000008970 -893.535388555865 -0.000000000322 -893.535388555913 -0.000000000049 -893.535388555891 0.000000000022 -893.535388556 12 8.895419731592e+02 -4.561431532498e+03 1.542295160078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 -18.815323 -18.806086 -18.804546 -18.798629 -18.772162 -14.216884 -10.042212 -10.003365 -9.984789 -9.978460 -9.954975 -9.954219 -9.953594 -9.952102 -9.948195 -9.939988 -9.935259 -9.932921 -1.114653 -1.016399 -0.978893 -0.957767 -0.949966 -0.824676 -0.777799 -0.749236 -0.727499 -0.693732 -0.661932 -0.647364 -0.620578 -0.581232 -0.576336 -0.551830 -0.508463 -0.493462 -0.482151 -0.474288 -0.466301 -0.465408 -0.452443 -0.443665 -0.428484 -0.417994 -0.417573 -0.403683 -0.395589 -0.386292 -0.384168 -0.378666 -0.375511 -0.360275 -0.354991 -0.341080 -0.321334 -0.313553 -0.284687 -0.273827 -0.269129 -0.263382 -0.260942 -0.241911 -0.240691 -0.234352 -0.228205 -0.140485 -0.121318 -0.063444 -0.047965 0.012151 0.020081 0.027316 0.054850 0.065137 0.070241 0.077030 0.093611 0.102335 0.110856 0.124635 0.131111 0.139407 0.142828 0.152274 0.155515 0.158028 0.162217 0.174141 0.179904 0.192830 0.194964 0.205077 0.210003 0.219832 0.228663 0.230164 0.237349 0.244052 0.253002 0.255202 0.261358 0.266807 0.271391 0.290681 0.297560 0.299286 0.310829 0.315629 0.319026 0.322997 0.337122 0.344435 0.350176 0.357992 0.365647 0.374349 0.379751 0.387466 0.391279 0.401290 0.409191 0.418502 0.435685 0.445921 0.471802 0.475565 0.479569 0.495984 0.503639 0.528935 0.538939 0.544290 0.566699 0.574248 0.580107 0.590641 0.617322 0.631646 0.649122 0.668009 0.675031 0.698866 0.725582 0.741010 0.757807 0.775756 0.798114 0.799886 0.822559 0.831472 0.841966 0.860028 0.878532 0.888806 0.893667 0.910335 0.930978 0.944099 0.954688 0.970316 0.983615 1.005822 1.033555 1.037300 1.051567 1.064696 1.080473 1.097784 1.110406 1.123087 1.141414 1.149478 1.179419 1.271307 1.309052 1.335550 1.340077 1.388522 1.442176 1.548991 1.661776 1.687846 1.737120 1.785277 22.243465 22.431973 22.488056 22.507829 22.514310 22.546785 22.568739 22.610400 22.632425 22.691503 22.743355 22.758558 31.330750 41.446052 41.486613 41.525846 41.545918 41.559118 29.115930 29.116690 29.116882 29.117097 29.116641 22.047055 15.956169 15.956108 15.953023 15.958702 15.954578 15.954582 15.958619 15.954115 15.952865 15.956027 15.953598 15.953357 2.494874 2.458415 2.519344 2.826692 2.724971 1.615559 1.652396 1.793527 1.664978 1.709372 1.758232 1.855509 1.745041 1.489523 1.555789 1.842034 2.128803 1.735171 1.539760 1.636487 1.682791 1.432061 1.710681 1.971635 1.619599 1.393081 1.270188 1.596008 1.493970 1.443869 1.429117 1.318796 1.676427 1.188795 1.566782 1.573413 1.562272 2.160266 1.595866 2.435250 1.547258 2.338068 2.147660 2.355584 2.390925 2.417284 1.614830 2.517592 1.749274 1.594871 1.955306 1.998259 2.047281 2.119991 2.323666 1.533301 1.238067 1.896268 1.698199 1.555647 1.843786 1.521692 1.469161 1.780506 1.749798 1.676175 1.299396 1.331721 1.848712 1.617090 1.910665 1.403321 2.085622 1.622698 1.707132 1.318666 1.960732 1.719050 1.455344 1.484712 1.744532 1.850916 1.438465 1.366642 1.708340 1.517514 1.865909 2.178758 1.661101 1.625584 1.715656 1.796112 2.387426 2.099916 1.560670 1.861662 2.300666 1.803556 1.737079 1.996088 2.160125 2.296944 2.060048 1.828157 1.664065 2.085882 1.898253 2.076034 1.998046 2.311774 1.761672 2.433979 2.360522 2.434934 2.573119 2.332949 2.567677 2.591273 2.424053 2.420498 2.617124 2.533542 2.241443 2.403949 2.362612 2.499708 2.582560 2.458613 2.563741 2.554831 2.608983 2.719612 2.571607 2.604114 2.663562 2.811388 2.972254 2.831993 2.678830 2.912461 2.820055 2.865001 2.807414 2.848787 2.855689 2.632410 2.757839 2.647885 3.021868 2.923787 2.912838 2.983075 2.778563 2.689190 2.696004 2.830138 2.844404 3.079411 3.414862 2.991570 3.222243 4.927669 5.044578 5.317883 5.378715 5.183113 57.411664 57.407560 57.404168 57.396738 57.394178 57.405723 57.408769 57.389283 57.389453 57.400444 57.401035 57.382098 80.066847 105.851836 105.848644 105.841648 105.840266 105.839423 8.895419731592D+02 PT4515.800S 2018-02-13T08:31:20.000+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 O O O O O N C C C C C C C C C C C C H H H H H H H H H H H -0.209889 -0.278557 -0.187549 -0.168185 -0.176726 0.024621 -0.557430 0.169035 -0.312361 -0.353091 0.451628 0.133461 -0.526611 -0.313315 0.220789 0.228255 -0.358024 -0.534360 0.251809 0.252223 0.235267 0.235872 0.240555 0.274086 0.270509 0.267615 0.233468 0.270378 0.216527 0.00000 -14.21688 -10.04221 -10.00336 -9.98479 -9.97846 -9.95497 -9.95422 -9.95359 -9.95210 -9.94820 -9.93999 -9.93526 -9.93292 -1.11465 -1.01640 -0.97889 -0.95777 -0.94997 -0.82468 -0.77780 -0.74924 -0.72750 -0.69373 -0.66193 -0.64736 -0.62058 -0.58123 -0.57634 -0.55183 -0.50846 -0.49346 -0.48215 -0.47429 -0.46630 -0.46541 -0.45244 -0.44367 -0.42848 -0.41799 -0.41757 -0.40368 -0.39559 -0.38629 -0.38417 -0.37867 -0.37551 -0.36027 -0.35499 -0.34108 -0.32133 -0.31355 -0.28469 -0.27383 -0.26913 -0.26338 -0.26094 -0.24191 -0.24069 -0.23435 -0.22820 -0.14048 -0.12132 -0.06344 -0.04796 0.01215 0.02008 0.02732 0.05485 0.06514 0.07024 0.07703 0.09361 0.10233 0.11086 0.12463 0.13111 0.13941 0.14283 0.15227 0.15551 0.15803 0.16222 0.17414 0.17990 0.19283 0.19496 0.20508 0.21000 0.21983 0.22866 0.23016 0.23735 0.24405 0.25300 0.25520 0.26136 0.26681 0.27139 0.29068 0.29756 0.29929 0.31083 0.31563 0.31903 0.32300 0.33712 0.34443 0.35018 0.35799 0.36565 0.37435 0.37975 0.38747 0.39128 0.40129 0.40919 0.41850 0.43568 0.44592 0.47180 0.47557 0.47957 0.49598 0.50364 0.52893 0.53894 0.54429 0.56670 0.57425 0.58011 0.59064 0.61732 0.63165 0.64912 0.66801 0.67503 0.69887 0.72558 0.74101 0.75781 0.77576 0.79811 0.79989 0.82256 0.83147 0.84197 0.86003 0.87853 0.88881 0.89367 0.91033 0.93098 0.94410 0.95469 0.97032 0.98362 1.00582 1.03355 1.03730 1.05157 1.06470 1.08047 1.09778 1.11041 1.12309 1.14141 1.14948 1.17942 1.27131 1.30905 1.33555 1.34008 1.38852 1.44218 1.54899 1.66178 1.68785 1.73712 1.78528 22.24346 22.43197 22.48806 22.50783 22.51431 22.54678 22.56874 22.61040 22.63242 22.69150 22.74336 22.75856 31.33075 41.44605 41.48661 41.52585 41.54592 41.55912 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 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 -18.81532 -18.80609 -18.80455 -18.79863 -18.77216 -14.21688 -10.04221 -10.00336 -9.98479 -9.97846 -9.95497 -9.95422 -9.95359 -9.95210 -9.94820 -9.93999 -9.93526 -9.93292 -1.11465 -1.01640 -0.97889 -0.95777 -0.94997 -0.82468 -0.77780 -0.74924 -0.72750 -0.69373 -0.66193 -0.64736 -0.62058 -0.58123 -0.57634 -0.55183 -0.50846 -0.49346 -0.48215 -0.47429 -0.46630 -0.46541 -0.45244 -0.44367 -0.42848 -0.41799 -0.41757 -0.40368 -0.39559 -0.38629 -0.38417 -0.37867 -0.37551 -0.36027 -0.35499 -0.34108 -0.32133 -0.31355 -0.28469 -0.27383 -0.26913 -0.26338 -0.26094 -0.24191 -0.24069 -0.23435 -0.22820 -0.14048 -0.12132 -0.06344 -0.04796 0.01215 0.02008 0.02732 0.05485 0.06514 0.07024 0.07703 0.09361 0.10233 0.11086 0.12463 0.13111 0.13941 0.14283 0.15227 0.15551 0.15803 0.16222 0.17414 0.17990 0.19283 0.19496 0.20508 0.21000 0.21983 0.22866 0.23016 0.23735 0.24405 0.25300 0.25520 0.26136 0.26681 0.27139 0.29068 0.29756 0.29929 0.31083 0.31563 0.31903 0.32300 0.33712 0.34443 0.35018 0.35799 0.36565 0.37435 0.37975 0.38747 0.39128 0.40129 0.40919 0.41850 0.43568 0.44592 0.47180 0.47557 0.47957 0.49598 0.50364 0.52893 0.53894 0.54429 0.56670 0.57425 0.58011 0.59064 0.61732 0.63165 0.64912 0.66801 0.67503 0.69887 0.72558 0.74101 0.75781 0.77576 0.79811 0.79989 0.82256 0.83147 0.84197 0.86003 0.87853 0.88881 0.89367 0.91033 0.93098 0.94410 0.95469 0.97032 0.98362 1.00582 1.03355 1.03730 1.05157 1.06470 1.08047 1.09778 1.11041 1.12309 1.14141 1.14948 1.17942 1.27131 1.30905 1.33555 1.34008 1.38852 1.44218 1.54899 1.66178 1.68785 1.73712 1.78528 22.24346 22.43197 22.48806 22.50783 22.51431 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13247 0.85920 0.96073 0.89005 1.04718 1.09696 1.24917 0.23636 0.29809 0.44528 1.13229 0.85946 0.93905 0.90822 1.03277 1.30589 1.09893 0.22399 0.44346 0.32709 1.13252 0.85915 0.97408 0.86959 1.22823 1.08250 1.06864 0.38898 0.27434 0.36606 1.13277 0.85882 0.99174 0.93019 1.29642 1.04716 0.94039 0.42692 0.31911 0.25883 1.13276 0.85882 0.99123 0.93275 0.96018 1.21302 1.11217 0.23777 0.40601 0.34925 1.15966 0.83049 0.89336 0.65076 0.97618 0.97791 0.95458 0.15021 0.23038 0.15745 1.17423 0.81422 0.72361 0.66744 0.85102 0.92632 0.91373 0.09157 0.20787 0.18353 1.17437 0.81396 0.74762 0.45053 0.92113 0.84769 0.81650 -0.08052 -0.00650 0.14697 1.17443 0.81418 0.74868 0.62568 0.92544 0.73170 0.92343 0.11835 0.07363 0.16607 1.17441 0.81386 0.75281 0.60409 0.92148 0.88839 0.78703 -0.02585 0.21825 0.21405 1.17435 0.81390 0.75490 0.43080 0.90229 0.89150 0.81298 -0.13020 -0.27131 0.09213 1.17462 0.81384 0.80118 0.25528 0.78929 0.87580 0.78378 0.07966 0.10999 0.15414 1.17438 0.81389 0.75321 0.60456 0.91053 0.91539 0.78722 0.18702 0.20162 0.21418 1.17442 0.81387 0.75921 0.60017 0.95943 0.89102 0.74806 0.12719 0.12089 0.18207 1.17434 0.81383 0.75820 0.41037 0.86523 0.85354 0.86766 -0.09313 -0.05796 0.15290 1.17445 0.81388 0.77163 0.34808 0.81635 0.89063 0.81654 -0.02684 0.02522 0.15949 1.17437 0.81401 0.75270 0.55943 0.91543 0.91172 0.79499 -0.00062 0.17751 0.23466 1.17440 0.81429 0.75057 0.69463 0.89521 0.98706 0.73723 0.16410 0.20490 0.09080 0.50878 0.23674 0.51039 0.24200 0.51472 0.24823 0.51415 0.25363 0.51547 0.26026 0.50753 0.21616 0.50029 0.17393 0.50977 0.22977 0.51299 0.24547 0.50897 0.23357 0.51289 0.27182 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 O O O O O N C C C C C C C C C C C C H H H H H H H H H H H -0.215488 -0.271151 -0.244077 -0.202338 -0.193956 0.019014 -0.553532 0.168247 -0.301598 -0.348518 0.528657 0.162418 -0.561999 -0.376337 0.255027 0.210566 -0.334215 -0.513186 0.254479 0.247608 0.237052 0.232226 0.224269 0.276308 0.325776 0.260459 0.241539 0.257461 0.215289 0.00000 -1.44159301e+00 7.64000012e-01 -3.92270136e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6642 1.9419 -0.9971 4.2651 -101.0998 -112.2426 -104.4456 -27.5416 -21.8240 -2.6512 4.8296 -6.3133 1.4837 -27.5416 -21.8240 -2.6512 -83.4196 67.1667 -49.7947 15.0357 47.9775 -29.1393 9.1204 12.2142 -20.6694 9.7301 -6140.8395 -1067.5385 -538.4529 -694.5930 -400.6765 -298.7969 -268.2155 -66.2473 -263.9294 -1433.0082 -1151.6704 -279.7272 -138.0149 -91.9143 -120.6898 0 -893.5353886 5.253E-9 1.13E-5 3.5906705,-4.6937741,1.1031036,-20.4764714,-16.2255739,-1.9711103 C01 [X(C12H11N1O5)] -1.441593 0.764 -0.3922701 @ 0.000025550 0.000004148 0.000003766 0.000009021 0.000045203 -0.000004088 -0.000003636 -0.000003855 -0.000005390 -0.000010661 -0.000006832 0.000004888 -0.000018426 -0.000003190 0.000003344 0.000040254 0.000002327 0.000006123 0.000002162 -0.000017241 -0.000008671 0.000008456 0.000009702 0.000017147 0.000001077 0.000002472 0.000005195 -0.000010779 -0.000004441 -0.000001915 0.000004883 -0.000009639 -0.000005466 -0.000033182 0.000002156 -0.000014146 0.000008150 0.000017309 0.000009768 0.000001851 0.000009165 0.000001723 -0.000017464 -0.000031619 -0.000008460 0.000006322 -0.000006867 0.000002507 -0.000006565 -0.000001399 -0.000014975 -0.000006774 -0.000014966 0.000014893 -0.000000402 -0.000003253 0.000004737 -0.000001120 -0.000001280 0.000008880 0.000000068 -0.000002122 0.000001353 -0.000002270 0.000000809 0.000002403 0.000002849 -0.000004028 0.000002968 -0.000002391 -0.000006253 0.000006470 0.000006194 0.000001654 -0.000004583 -0.000001521 0.000003240 -0.000007049 -0.000001199 0.000001624 -0.000010666 -0.000002158 0.000005662 -0.000001004 0.000001710 0.000011516 -0.000009750 238.13209999999987 AuxInfo=1/0/N:18,14,17,7,9,10,13,11,8,15,16,12,6,3,4,5,2,1/E:(15,16)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:29OOO1O1O1NCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4s5;;s7;s1s7;s8;s10;s1s3s8;s11;s11;s6s13;s2s15;s14s16;s2;s7;s7;s9;s9;s10;s13;s14;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000255480 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H11NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.13209999999987 0 1 AuxInfo=1/0/N:18,14,17,7,9,10,13,11,8,15,16,12,6,3,4,5,2,1/E:(15,16)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:29OOO1O1O1NCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4s5;;s7;s1s7;s8;s10;s1s3s8;s11;s11;s6s13;s2s15;s14s16;s2;s7;s7;s9;s9;s10;s13;s14;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9010.inp" -scrdir="/scratch/" chk=000255480-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 000255480 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000080 0.000031 0.046278 0.011713 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.472456e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1236.0589983427 202 476 202 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 238.13209999999987 AuxInfo=1/0/N:18,14,17,7,9,10,13,11,8,15,16,12,6,3,4,5,2,1/E:(15,16)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:29OOO1O1O1NCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4s5;;s7;s1s7;s8;s10;s1s3s8;s11;s11;s6s13;s2s15;s14s16;s2;s7;s7;s9;s9;s10;s13;s14;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.531287 0.000000 2.309716 6.583862 0.000000 8.705751 4.163808 7.636089 0.000000 9.437513 2.805941 7.974338 2.279143 0.000000 8.458903 2.976596 7.128796 1.293066 1.290108 0.000000 2.414971 8.244146 3.660539 7.282623 8.489329 7.360699 0.000000 2.366849 6.817852 2.505880 6.389621 7.331905 6.261698 1.526094 0.000000 1.493074 9.144266 3.559422 8.635737 9.630907 8.579585 1.546489 2.409881 0.000000 3.705834 5.737564 3.217283 5.016942 6.013085 4.909418 2.545364 1.374612 3.709357 0.000000 4.697637 4.270684 3.462885 4.186144 4.799947 3.788323 3.983229 2.623449 5.003344 1.470875 0.000000 1.417341 7.123428 1.249482 7.478328 8.113361 7.153444 2.434173 1.496592 2.383903 2.604044 3.369624 0.000000 6.023325 3.753918 4.881306 2.777520 3.581118 2.461333 4.951923 3.801976 6.141918 2.455664 1.421536 4.747281 0.000000 4.811945 3.722468 2.965955 5.001800 5.067910 4.297345 4.794601 3.281664 5.507209 2.586737 1.431006 3.401474 2.441327 0.000000 7.148077 2.479595 5.685265 2.373203 2.382096 1.478986 6.305691 5.058014 7.420027 3.770639 2.466542 5.799568 1.407804 2.819818 0.000000 7.238387 1.394300 5.416334 3.641603 2.913585 2.541724 6.860297 5.445748 7.781912 4.349907 2.882710 5.835544 2.467474 2.468575 1.426914 0.000000 6.163518 2.424641 4.160567 4.772889 4.300040 3.808778 6.177471 4.674743 6.903919 3.848948 2.461566 4.761089 2.804679 1.404554 2.429877 1.417177 0.000000 9.277317 1.482837 7.328264 4.958945 3.051598 3.682240 9.115604 7.682274 9.907265 6.644475 5.199402 7.911186 4.689556 4.600602 3.419627 2.456428 3.306124 0.000000 2.958958 8.602938 4.144072 7.481399 8.871906 7.675998 1.106941 2.171395 2.191852 3.017334 4.413763 3.006979 5.312620 5.238425 6.664505 7.247677 6.594231 9.606392 0.000000 3.330756 8.481907 4.539038 7.061185 8.370221 7.248452 1.102730 2.206107 2.212390 2.796168 4.241191 3.335059 4.964466 5.261983 6.354462 7.089703 6.585686 9.286753 1.785701 0.000000 2.096620 10.094921 4.314354 9.502374 10.607217 9.516360 2.236726 3.322378 1.099997 4.619227 5.945734 3.216376 7.072875 6.439253 8.370849 8.739501 7.840571 10.915779 2.418065 2.853198 0.000000 2.106607 9.434587 4.049631 8.899527 9.786102 8.804625 2.217323 2.964931 1.104253 4.125837 5.363431 2.955698 6.435611 5.880749 7.689733 8.073342 7.237017 10.057157 3.078172 2.439224 1.805211 0.000000 4.407258 6.180835 4.274079 4.637990 5.976549 4.799065 2.650253 2.076278 4.053363 1.101963 2.144328 3.515989 2.527107 3.489912 3.934789 4.819580 4.602139 7.098549 2.994940 2.520280 4.880942 4.416713 0.000000 6.355910 4.621231 5.566954 2.425057 3.823438 2.612940 4.886218 4.019773 6.217220 2.660200 2.195075 5.209915 1.095253 3.447724 2.149282 3.441684 3.899176 5.511017 5.187742 4.692052 7.100971 6.481418 2.250334 0.000000 4.078116 4.593815 1.990798 6.068282 6.141788 5.391002 4.561178 3.054861 5.006563 2.841811 2.184978 2.704565 3.434310 1.093745 3.913552 3.454947 2.171875 5.394272 5.017426 5.205584 5.890523 5.422069 3.899882 4.359506 0.000000 6.569475 2.617285 4.379787 5.726819 4.991129 4.689574 6.921471 5.397737 7.487895 4.752444 3.455676 5.210907 3.898663 2.173668 3.415048 2.155049 1.094838 3.299874 7.332565 7.425813 8.393475 7.828322 5.592750 4.992657 2.508784 0.000000 10.232817 2.061308 8.207294 5.613325 3.621211 4.396440 10.112662 8.666006 10.911457 7.629609 6.167512 8.854961 5.633072 5.510928 4.305472 3.327292 4.149982 1.099420 10.555019 10.314821 11.901080 11.098063 8.080826 6.431875 6.261592 3.971807 0.000000 9.530783 2.125827 7.749787 4.505052 2.393437 3.254842 9.164576 7.808214 10.016992 6.691430 5.309661 8.192472 4.591782 4.972709 3.323140 2.791537 3.843367 1.102672 9.700587 9.204212 11.053402 10.088258 7.007929 5.254405 5.856966 4.077730 1.807590 0.000000 8.838842 2.137083 6.842161 5.700953 3.926253 4.410368 8.932691 7.467365 9.567303 6.573094 5.170930 7.518073 4.932094 4.373520 3.854258 2.734014 3.127505 1.106828 9.501093 9.158260 10.587435 9.663589 7.156443 5.843831 5.004636 2.908786 1.808963 1.821985 0.000000 C12H11NO5 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 0 238.13209999999987 AuxInfo=1/0/N:18,14,17,7,9,10,13,11,8,15,16,12,6,3,4,5,2,1/E:(15,16)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:29OOO1O1O1NCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4s5;;s7;s1s7;s8;s10;s1s3s8;s11;s11;s6s13;s2s15;s14s16;s2;s7;s7;s9;s9;s10;s13;s14;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9583916 0.1857392 0.1589166 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= 8515 NPrTT= 44367 LenC2= 7307 LenP2D= 24038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.72D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 194 194 194 194 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -893.113813409820 -892.370151175155 0.743662234665 -890.947019145883 1.423132029272 -893.264329886882 -2.317310740999 -893.387855077240 -0.123525190358 -893.396927035812 -0.009071958572 -893.508181736170 -0.111254700358 -893.534043643125 -0.025861906955 -893.534743770347 -0.000700127222 -893.535241191178 -0.000497420830 -893.535280513102 -0.000039321924 -893.535283386295 -0.000002873193 -893.535366529550 -0.000083143254 -893.535351920057 0.000014609493 -893.535367365285 -0.000015445228 -893.535368370431 -0.000001005147 -893.535368615811 -0.000000245380 -893.535368649066 -0.000000033255 -893.535368658509 -0.000000009443 -893.535368659001 -0.000000000492 -893.535368659023 -0.000000000022 -893.535368659081 -0.000000000058 -893.535368659 22 8.895421214187e+02 -4.561431558589e+03 1.542295070168e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388122. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.89D-15 1.11D-09 XBig12= 9.41D+02 2.37D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.89D-15 1.11D-09 XBig12= 4.61D+02 6.06D+00. 87 vectors produced by pass 2 Test12= 9.89D-15 1.11D-09 XBig12= 1.05D+00 8.39D-02. 87 vectors produced by pass 3 Test12= 9.89D-15 1.11D-09 XBig12= 8.53D-04 2.10D-03. 69 vectors produced by pass 4 Test12= 9.89D-15 1.11D-09 XBig12= 1.37D-07 2.64D-05. 14 vectors produced by pass 5 Test12= 9.89D-15 1.11D-09 XBig12= 1.83D-11 3.86D-07. 3 vectors produced by pass 6 Test12= 9.89D-15 1.11D-09 XBig12= 6.32D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 434 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.087 12.872 162.700 -2.004 0.125 78.363 573.790 29.641 373.435 -15.204 -8.003 135.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1685.700S 2018-02-13T08:38:30.000+01:00 -18.81532 -18.80609 -18.80455 -18.79863 -18.77216 -14.21688 -10.04221 -10.00336 -9.98478 -9.97846 -9.95497 -9.95422 -9.95360 -9.95211 -9.94820 -9.93998 -9.93526 -9.93293 -1.11466 -1.01640 -0.97889 -0.95777 -0.94996 -0.82468 -0.77780 -0.74924 -0.72750 -0.69373 -0.66193 -0.64737 -0.62058 -0.58123 -0.57634 -0.55183 -0.50846 -0.49346 -0.48215 -0.47429 -0.46630 -0.46541 -0.45244 -0.44367 -0.42848 -0.41800 -0.41757 -0.40368 -0.39559 -0.38629 -0.38416 -0.37867 -0.37551 -0.36028 -0.35499 -0.34108 -0.32134 -0.31355 -0.28469 -0.27383 -0.26913 -0.26338 -0.26095 -0.24191 -0.24069 -0.23435 -0.22821 -0.14049 -0.12132 -0.06345 -0.04797 0.01215 0.02009 0.02733 0.05485 0.06514 0.07024 0.07703 0.09361 0.10233 0.11085 0.12463 0.13111 0.13941 0.14283 0.15227 0.15552 0.15801 0.16222 0.17414 0.17991 0.19282 0.19497 0.20507 0.21000 0.21981 0.22866 0.23016 0.23734 0.24404 0.25299 0.25519 0.26134 0.26680 0.27137 0.29066 0.29756 0.29929 0.31081 0.31563 0.31903 0.32300 0.33714 0.34443 0.35020 0.35802 0.36565 0.37435 0.37978 0.38747 0.39129 0.40131 0.40918 0.41850 0.43568 0.44592 0.47181 0.47558 0.47963 0.49598 0.50364 0.52892 0.53894 0.54430 0.56671 0.57426 0.58011 0.59065 0.61731 0.63164 0.64910 0.66800 0.67503 0.69888 0.72559 0.74102 0.75781 0.77576 0.79812 0.79988 0.82257 0.83147 0.84196 0.86003 0.87853 0.88881 0.89367 0.91035 0.93098 0.94408 0.95469 0.97030 0.98357 1.00583 1.03355 1.03728 1.05155 1.06468 1.08043 1.09779 1.11041 1.12307 1.14140 1.14948 1.17942 1.27125 1.30906 1.33554 1.34006 1.38849 1.44217 1.54900 1.66178 1.68785 1.73713 1.78526 22.24347 22.43197 22.48806 22.50783 22.51431 22.54678 22.56874 22.61041 22.63243 22.69150 22.74335 22.75856 31.33075 41.44605 41.48662 41.52584 41.54592 41.55912 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 O O O O O N C C C C C C C C C C C C H H H H H H H H H H H -0.215498 -0.271163 -0.244094 -0.202335 -0.193999 0.019005 -0.553425 0.168142 -0.301608 -0.348418 0.528558 0.162442 -0.561964 -0.376401 0.255175 0.210504 -0.334125 -0.513161 0.254461 0.247583 0.237044 0.232233 0.224263 0.276323 0.325781 0.260431 0.241532 0.257435 0.215281 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O N C C C C C C C C C C C C -0.215498 -0.271163 -0.244094 -0.202335 -0.193999 0.019005 -0.051381 0.168142 0.167669 -0.124155 0.528558 0.162442 -0.285642 -0.050621 0.255175 0.210504 -0.073694 0.201087 0.00000 1.38612959e+00 5.39495770e-01 7.76336495e-01 2.96086528e+02 1.28723383e+01 1.62700264e+02 -2.00409448e+00 1.24968335e-01 7.83629241e+01 -5.3144 -2.2986 -0.0003 0.0002 0.0005 4.7455 28.9813 37.9711 44.7356 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9055 37.9668 44.7173 81.9963 89.5449 112.7020 133.1994 150.2055 168.4938 176.7897 187.4790 234.6640 248.2827 275.5496 339.8107 352.1786 384.1217 408.0862 442.5027 479.0067 534.7481 553.1886 588.4028 640.8593 652.2539 676.0251 693.2733 711.3369 729.3127 746.4315 761.0946 777.4303 839.3745 869.8276 899.5023 909.9355 933.7590 950.1271 952.1049 997.1631 1023.3066 1023.7237 1056.4162 1071.4541 1101.4903 1148.9112 1150.6181 1160.3612 1169.4033 1194.7741 1206.4291 1234.3925 1235.2881 1270.7560 1288.3770 1339.1833 1349.2333 1366.5309 1407.0857 1426.6900 1429.3985 1453.2531 1455.9322 1478.0862 1486.7212 1487.3370 1543.5655 1605.8075 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