Gaussian 09 GINC-KIMIK2068 CBGUSER 000284877 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.1827999999999 0 1 AuxInfo=1/0/N:21,18,14,15,19,13,11,12,20,9,17,8,7,6,10,16,5,4,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1/rA:35OO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;;;s6s8;s2s4s7;s7;s7;s8;s11;s12;s1s3s6;s5s8;s14s15;s13;s5s19;s1;s9;s4;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14228.inp" -scrdir="/scratch/" chk=000284877.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 000284877 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 11 11 12 12 13 13 14 14 15 15 17 18 19 19 20 21 21 21 16 21 10 16 6 10 23 17 20 9 16 10 11 12 9 13 17 22 14 24 15 25 19 26 18 27 18 28 29 30 20 31 32 33 34 35 1.3758 1.456 1.2111 1.203 1.4224 1.42 1.0229 1.3546 1.3594 1.3482 1.5096 1.4959 1.401 1.4009 1.4645 1.4038 1.4146 1.0947 1.3974 1.0906 1.3978 1.0912 1.3963 1.0945 1.3994 1.0896 1.3989 1.0897 1.0961 1.0902 1.4042 1.0874 1.0958 1.0946 1.0965 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 16 6 6 10 17 4 4 9 10 10 11 9 9 13 6 6 8 2 2 4 7 7 14 7 7 15 8 8 19 11 11 18 12 12 18 1 1 3 5 5 8 14 14 15 13 13 20 5 5 19 1 1 1 33 33 34 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 10 23 23 20 9 16 16 11 12 12 13 17 17 8 22 22 4 7 7 14 24 24 15 25 25 19 26 26 18 27 27 18 28 28 3 6 6 8 29 29 15 30 30 20 31 31 19 32 32 33 34 35 34 35 35 115.9888 124.8797 116.0323 119.0382 118.2025 121.1489 116.3979 122.3832 120.3554 118.925 120.6838 122.2522 119.5905 118.1323 125.0558 120.8553 114.0876 121.6245 125.6333 112.7399 119.478 120.3337 120.1828 119.4702 120.1536 120.3743 119.3883 120.0272 120.5844 120.0798 119.8889 120.0306 120.0821 119.8539 120.0629 123.6542 108.4312 127.7712 122.7981 116.0783 121.1216 120.2025 119.8887 119.9082 118.8782 120.6338 120.488 122.6004 115.9398 121.4598 110.1712 108.3647 102.5922 110.9674 112.4259 111.9387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 21 21 16 16 16 10 10 23 23 6 6 23 23 20 20 17 17 4 4 16 16 4 4 9 9 11 11 12 12 10 10 12 12 10 10 11 11 13 13 17 17 9 9 17 17 9 9 13 13 7 7 24 24 7 7 25 25 8 8 26 26 11 11 27 27 12 12 28 28 13 13 31 31 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 16 16 21 21 21 6 6 6 6 10 10 10 10 17 17 20 20 9 9 9 9 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 3 6 33 34 35 9 16 9 16 2 7 2 7 8 29 19 32 8 22 8 22 1 3 1 3 2 4 2 4 14 24 14 24 15 25 15 25 6 22 6 22 19 26 19 26 5 29 5 29 18 27 18 27 18 28 18 28 20 31 20 31 15 30 15 30 14 30 14 30 5 32 5 32 -10.0128 174.0427 52.2207 -69.3552 172.121 -172.4564 10.5157 4.9395 -172.0884 0.9549 -179.5601 -176.3687 3.1163 -0.0959 -179.5928 0.0089 -179.9865 -179.8476 -0.2988 -3.0003 176.5485 -97.8649 86.4062 85.1472 -90.5817 -113.9437 66.5959 63.895 -115.5655 178.279 -0.8667 0.4787 -178.6671 -178.5398 0.9515 -0.7085 178.7829 -51.8919 128.5324 129.9635 -49.6122 -178.3249 1.8043 -0.1545 179.9748 178.3903 -2.1376 0.1696 179.6418 0.0268 -179.6871 179.1738 -0.54 0.4331 -179.9458 -179.0571 0.5641 0.0752 -179.9246 179.9452 -0.0546 -0.2977 179.9886 179.4158 -0.2979 0.0656 179.7793 -179.5547 0.1589 0.0001 179.9953 179.9999 -0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10091 LenP2D= 32182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.01D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00431 0.00566 0.00833 0.01260 0.01439 0.01698 0.01779 0.01864 0.01938 0.01984 0.02037 0.02057 0.02076 0.02091 0.02097 0.02099 0.02102 0.02104 0.02106 0.02113 0.02120 0.02181 0.02203 0.02223 0.02451 0.02942 0.03866 0.04822 0.05663 0.10219 0.10654 0.14785 0.15611 0.15703 0.15950 0.15987 0.15998 0.15999 0.16002 0.16015 0.16043 0.16066 0.16104 0.16148 0.16275 0.20987 0.21882 0.22002 0.22129 0.22602 0.22916 0.23301 0.23456 0.23660 0.23884 0.24590 0.24910 0.25254 0.25804 0.27925 0.30054 0.32906 0.33833 0.34065 0.34081 0.34151 0.34206 0.34279 0.34354 0.34621 0.34672 0.34791 0.34836 0.34850 0.34919 0.35134 0.35584 0.37705 0.39912 0.40754 0.41559 0.41750 0.42185 0.43884 0.44208 0.44772 0.45304 0.45570 0.45975 0.46349 0.47295 0.48753 0.50182 0.51829 0.53816 0.60553 0.83086 1.01781 RFO step: Lambda=-4.18560412D-08. 1 2 0.00058406 0.00000037 0.00000014 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.61491 2.80294 2.39732 2.36728 2.67151 2.65186 1.93167 2.57092 2.58313 2.59328 2.86150 2.83488 2.68494 2.68154 2.77211 2.69512 2.70009 2.08163 2.66793 2.07328 2.66314 2.06886 2.66195 2.06682 2.67259 2.06975 2.67479 2.06962 2.07535 2.07019 2.67337 2.06863 2.07037 2.08525 2.08343 2.07568 2.00897 2.17466 2.04340 2.06183 2.04626 2.10171 2.00929 2.16935 2.15188 2.04792 2.08308 2.19054 2.05949 2.03257 2.25505 2.03215 1.99598 2.11539 2.14430 2.02340 2.09766 2.11037 2.07388 2.10057 2.06426 2.11834 2.08410 2.10952 2.08889 2.09675 2.09112 2.09523 2.09616 2.09209 2.09493 2.17538 1.93284 2.17274 2.17799 2.01601 2.08916 2.09194 2.09447 2.09671 2.08251 2.10667 2.09387 2.14249 2.02496 2.11565 1.92944 1.90609 1.82691 1.91294 1.94213 1.94477 -0.14428 3.06639 1.08049 -1.02555 -3.10976 -2.82431 0.39480 0.22819 -2.83589 0.08828 -3.06789 -2.96335 0.16367 0.00764 -3.14060 0.01337 3.14134 -3.01828 0.12473 0.03835 -3.10184 -1.98798 1.22256 1.23453 -1.83811 -2.74003 0.41640 0.37503 -2.75172 3.13186 0.04523 0.01731 -3.06932 -3.13752 -0.00255 -0.02137 3.11360 0.34863 -2.79434 -2.83121 0.30899 3.13326 0.03129 0.02940 -3.07257 -3.13572 0.01278 -0.02891 3.11959 -0.00055 -3.12800 3.08722 -0.04023 0.00865 -3.13556 -3.12611 0.01287 -0.01111 -3.13509 3.09133 -0.03265 -0.01232 3.14108 3.11509 -0.01469 0.00829 3.13806 -3.13069 -0.00092 -0.01153 -3.13880 3.11258 -0.01469 -0.00003 0.00001 -0.00008 0.00001 -0.00003 0.00003 0.00000 -0.00004 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00001 -0.00005 -0.00001 -0.00010 0.00008 0.00001 -0.00011 0.00006 0.00004 0.00005 -0.00004 0.00002 -0.00003 -0.00006 -0.00002 0.00006 0.00001 -0.00006 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00000 -0.00007 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00011 -0.00002 -0.00010 0.00001 -0.00003 0.00018 -0.00016 -0.00010 0.00007 0.00003 -0.00001 0.00004 -0.00003 -0.00002 -0.00001 0.00003 0.00003 0.00008 -0.00011 -0.00002 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0.00001 0.00004 -0.00001 0.00002 0.00006 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00006 0.00009 -0.00001 0.00003 0.00007 -0.00006 0.00000 -0.00003 0.00004 0.00000 -0.00007 0.00006 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00008 -0.00007 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00005 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00004 0.00003 -0.00007 0.00002 0.00001 0.00002 0.00000 -0.00014 -0.00003 -0.00046 -0.00043 -0.00041 -0.00031 -0.00036 -0.00022 -0.00028 -0.00005 -0.00010 -0.00014 -0.00019 0.00016 -0.00003 -0.00016 -0.00041 -0.00024 -0.00011 -0.00018 -0.00005 0.00047 0.00058 0.00041 0.00052 0.00036 0.00041 0.00041 0.00046 0.00016 0.00000 0.00011 -0.00006 -0.00010 -0.00005 -0.00005 0.00000 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2.04346 2.06172 2.04630 2.10175 2.00942 2.16918 2.15175 2.04802 2.08311 2.19045 2.05960 2.03255 2.25501 2.03215 1.99603 2.11541 2.14445 2.02322 2.09764 2.11026 2.07402 2.10055 2.06433 2.11829 2.08413 2.10940 2.08898 2.09675 2.09118 2.09517 2.09614 2.09208 2.09496 2.17543 1.93290 2.17261 2.17798 2.01611 2.08908 2.09196 2.09441 2.09675 2.08249 2.10664 2.09392 2.14248 2.02490 2.11573 1.92944 1.90600 1.82690 1.91292 1.94221 1.94480 -0.14432 3.06656 1.07945 -1.02652 -3.11071 -2.82533 0.39383 0.22711 -2.83691 0.08816 -3.06811 -2.96342 0.16349 0.00780 -3.14062 0.01319 3.14101 -3.01890 0.12438 0.03768 -3.10222 -1.98721 1.22354 1.23535 -1.83709 -2.73939 0.41715 0.37569 -2.75096 3.13196 0.04519 0.01738 -3.06939 -3.13757 -0.00254 -0.02141 3.11363 0.34945 -2.79381 -2.83052 0.30941 3.13302 0.03097 0.02927 -3.07278 -3.13561 0.01307 -0.02891 3.11978 -0.00063 -3.12808 3.08727 -0.04018 0.00865 -3.13555 -3.12619 0.01280 -0.01100 -3.13488 3.09151 -0.03237 -0.01229 3.14109 3.11513 -0.01468 0.00830 3.13809 -3.13069 -0.00090 -0.01147 -3.13860 3.11254 -0.01459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000012 0.003214 0.000584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.429746e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 11 11 12 12 13 13 14 14 15 15 17 18 19 19 20 21 21 21 16 21 10 16 6 10 23 17 20 9 16 10 11 12 9 13 17 22 14 24 15 25 19 26 18 27 18 28 29 30 20 31 32 33 34 35 1.3838 1.4833 1.2686 1.2527 1.4137 1.4033 1.0222 1.3605 1.3669 1.3723 1.5142 1.5002 1.4208 1.419 1.4669 1.4262 1.4288 1.1015 1.4118 1.0971 1.4093 1.0948 1.4086 1.0937 1.4143 1.0953 1.4154 1.0952 1.0982 1.0955 1.4147 1.0947 1.0956 1.1035 1.1025 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 16 6 6 10 17 4 4 9 10 10 11 9 9 13 6 6 8 2 2 4 7 7 14 7 7 15 8 8 19 11 11 18 12 12 18 1 1 3 5 5 8 14 14 15 13 13 20 5 5 19 1 1 1 33 33 34 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 10 23 23 20 9 16 16 11 12 12 13 17 17 8 22 22 4 7 7 14 24 24 15 25 25 19 26 26 18 27 27 18 28 28 3 6 6 8 29 29 15 30 30 20 31 31 19 32 32 33 34 35 34 35 35 115.1055 124.5987 117.078 118.1342 117.2423 120.419 115.1239 124.2943 123.2938 117.3373 119.3517 125.5087 118.0002 116.4574 129.2048 116.4337 114.3614 121.2031 122.8592 115.9321 120.1869 120.9152 118.8247 120.3536 118.2735 121.3718 119.4101 120.8664 119.6848 120.1348 119.8126 120.0477 120.1009 119.8681 120.0308 124.6398 110.7436 124.489 124.7899 115.5088 119.7003 119.8596 120.0042 120.1328 119.3188 120.7035 119.9701 122.7559 116.0215 121.2179 110.5489 109.2108 104.674 109.6032 111.2757 111.4274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 21 21 16 16 16 10 10 23 23 6 6 23 23 20 20 17 17 4 4 16 16 4 4 9 9 11 11 12 12 10 10 12 12 10 10 11 11 13 13 17 17 9 9 17 17 9 9 13 13 7 7 24 24 7 7 25 25 8 8 26 26 11 11 27 27 12 12 28 28 13 13 31 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 16 16 21 21 21 6 6 6 6 10 10 10 10 17 17 20 20 9 9 9 9 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 3 6 33 34 35 9 16 9 16 2 7 2 7 8 29 19 32 8 22 8 22 1 3 1 3 2 4 2 4 14 24 14 24 15 25 15 25 6 22 6 22 19 26 19 26 5 29 5 29 18 27 18 27 18 28 18 28 20 31 20 31 15 30 15 30 14 30 14 30 5 32 5 -8.2664 175.6913 61.9073 -58.7597 -178.1761 -161.8209 22.6206 13.074 -162.4845 5.0581 -175.7772 -169.7872 9.3775 0.4377 -179.9431 0.7662 179.9855 -172.9345 7.1462 2.1971 -177.7222 -113.9029 70.0477 70.7336 -105.3159 -156.9922 23.8582 21.4878 -157.6617 179.4425 2.5916 0.9916 -175.8593 -179.7667 -0.1462 -1.2243 178.3962 19.9753 -160.1041 -162.2166 17.704 179.5226 1.793 1.6843 -176.0453 -179.6635 0.7322 -1.6564 178.7393 -0.0318 -179.221 176.8845 -2.3048 0.4955 -179.6541 -179.113 0.7374 -0.6364 -179.6274 177.1204 -1.8706 -0.7059 179.9709 178.4814 -0.8418 0.475 179.7974 -179.3751 -0.0528 -0.6605 -179.8402 178.338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:21,18,14,15,19,13,11,12,20,9,17,8,7,6,10,16,5,4,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1/rA:35OO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;;;s6s8;s2s4s7;s7;s7;s8;s11;s12;s1s3s6;s5s8;s14s15;s13;s5s19;s1;s9;s4;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.962324 0.000000 2.274753 3.036531 0.000000 3.228438 2.299328 3.265528 0.000000 5.513344 7.535543 5.313421 6.086055 0.000000 2.341990 2.871751 2.439455 1.422412 4.819759 0.000000 4.928431 2.411548 4.918204 2.428233 8.500792 3.793411 0.000000 3.410369 5.262264 3.615895 3.793930 2.431458 2.496061 6.220670 0.000000 3.139963 4.208129 3.321864 2.413466 3.750025 1.348201 4.828289 1.464450 0.000000 3.472100 1.211144 3.501295 1.420014 7.321763 2.519884 1.495886 5.012215 3.734826 0.000000 5.933268 3.444071 5.467139 3.081685 8.828432 4.433095 1.400993 6.731705 5.322044 2.513695 0.000000 5.541704 3.114344 5.960596 3.466357 9.504077 4.767604 1.400882 7.139364 5.766584 2.495444 2.434812 0.000000 3.017029 5.526416 3.811364 4.513958 2.811992 3.152462 6.853929 1.403776 2.511832 5.526691 7.574238 7.620291 0.000000 7.251631 4.669959 6.856565 4.381589 10.086537 5.767465 2.417089 8.014560 6.578421 3.791704 1.397408 2.803557 8.882293 0.000000 6.936259 4.434630 7.255486 4.658274 10.679318 6.026649 2.417241 8.357275 6.940169 3.780017 2.803555 1.397808 8.920331 2.425908 0.000000 1.375776 2.614402 1.203034 2.492291 5.089410 1.509600 4.400569 2.999515 2.505316 2.920727 5.147036 5.321051 3.150005 6.528232 6.665988 0.000000 4.728063 6.417017 4.480477 4.805179 1.354633 3.619792 7.205032 1.414567 2.488268 6.089416 7.501267 8.228748 2.417471 8.744015 9.371789 4.139804 0.000000 7.682566 5.069979 7.639894 5.027624 10.942156 6.447450 2.788232 8.743718 7.290962 4.283722 2.423094 2.423049 9.484477 1.399415 1.398931 7.181055 9.601253 0.000000 4.146455 6.814585 4.770902 5.881394 2.424151 4.495571 8.233045 2.417430 3.777023 6.885050 8.919497 9.010793 1.396297 10.237555 10.315808 4.333225 2.756131 10.871470 0.000000 5.258514 7.691345 5.419079 6.519522 1.359385 5.151667 8.936362 2.763322 4.226147 7.647127 9.444409 9.835229 2.411464 10.746128 11.088656 5.149287 2.328835 11.502281 1.404181 0.000000 1.456041 3.569379 2.705461 4.491982 6.360979 3.701107 5.849067 4.568914 4.518661 4.420788 6.880023 6.368681 3.922563 8.178598 7.755877 2.401747 5.781044 8.560819 4.736072 5.902613 0.000000 4.120157 4.793785 4.306906 2.659953 4.081904 2.128391 4.884546 2.156784 1.094746 4.074186 5.231254 5.782556 3.311207 6.357788 6.814809 3.505530 2.780220 7.065159 4.474857 4.747696 5.539981 0.000000 4.125580 3.196106 4.160303 1.022941 6.228611 2.084907 2.542248 4.044630 2.580958 2.114947 2.916431 3.531105 4.945077 4.063168 4.521235 3.405853 4.893655 4.738163 6.293173 6.805092 5.453994 2.383131 0.000000 5.866434 3.609623 5.024648 3.003808 8.261040 4.176658 2.166907 6.332027 4.991950 2.730263 1.090597 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-330.1308 -128.2035 112.9484 50.2060 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:21,18,14,15,19,13,11,12,20,9,17,8,7,6,10,16,5,4,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1/rA:35OO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;;;s6s8;s2s4s7;s7;s7;s8;s11;s12;s1s3s6;s5s8;s14s15;s13;s5s19;s1;s9;s4;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.068338 0.000000 2.335528 3.028980 0.000000 3.382143 2.328779 3.126716 0.000000 5.473965 7.713830 6.257363 6.183369 0.000000 2.385787 2.866064 2.451623 1.413701 5.001443 0.000000 5.146387 2.434130 4.664245 2.461896 8.619123 3.807497 0.000000 3.411995 5.326758 3.934189 3.823749 2.471976 2.565160 6.284238 0.000000 3.115544 4.192268 3.456981 2.417917 3.767495 1.372305 4.865803 1.466937 0.000000 3.650673 1.268607 3.353341 1.403303 7.436729 2.494147 1.500155 5.044677 3.711247 0.000000 6.103892 3.699618 5.340240 2.938624 8.817071 4.324246 1.420810 6.577463 5.144536 2.570835 0.000000 5.866152 2.879408 5.585768 3.711107 9.793251 4.960667 1.419010 7.470321 6.078184 2.493833 2.451284 0.000000 3.290343 5.659905 3.575967 4.565550 2.845172 3.187627 6.964234 1.426196 2.572213 5.615991 7.352899 8.106797 0.000000 7.463375 4.869064 6.678337 4.335240 10.118826 5.729365 2.455431 7.940434 6.502782 3.853457 1.411810 2.826382 8.749430 0.000000 7.268351 4.278659 6.875509 4.889476 10.976013 6.221153 2.453720 8.691144 7.260630 3.801147 2.827811 1.409271 9.389176 2.448866 0.000000 1.383753 2.634389 1.252712 2.471689 5.527147 1.514242 4.367355 3.155141 2.553003 2.903858 5.136057 5.306216 3.113749 6.525574 6.658700 0.000000 4.622013 6.532828 5.362169 4.881066 1.360474 3.782623 7.295649 1.428825 2.482233 6.161444 7.481849 8.479658 2.427216 8.777626 9.638412 4.533980 0.000000 7.970738 5.104289 7.351363 5.142676 11.124923 6.546188 2.836244 8.899857 7.444823 4.335013 2.449119 2.447515 9.676812 1.414272 1.415439 7.184003 9.772968 0.000000 4.404013 7.008954 4.816078 5.957584 2.441813 4.578649 8.368345 2.447731 3.831831 7.014185 8.737553 9.501595 1.408644 10.126896 10.790172 4.439598 2.755248 11.074376 0.000000 5.355924 7.896588 6.008704 6.612892 1.366935 5.295434 9.071127 2.801765 4.263506 7.781516 9.355529 10.229809 2.436645 10.710370 11.478531 5.462421 2.328509 11.698537 1.414689 0.000000 1.483251 3.720508 2.748232 4.637049 6.480241 3.755252 6.058103 4.627165 4.530866 4.615547 7.124921 6.578851 4.127269 8.435317 7.978350 2.420013 5.825397 8.812760 4.999359 6.102181 0.000000 4.082903 4.679012 4.399549 2.592545 3.981738 2.107724 4.844803 2.167581 1.101550 3.953020 4.907286 6.088895 3.479437 6.169058 7.141198 3.518499 2.627847 7.177233 4.599632 4.763249 5.539124 0.000000 4.294765 3.221757 3.992654 1.022197 6.243713 2.087833 2.586757 4.050858 2.599063 2.089723 2.588767 3.925812 4.990749 3.913674 4.898747 3.383481 4.901625 4.895890 6.336748 6.834204 5.611138 2.344736 0.000000 5.982935 4.038340 5.054746 2.681543 8.127240 3.933199 2.196392 5.952130 4.573220 2.825747 1.097131 3.452633 6.741224 2.165754 3.923676 4.885603 6.817660 3.434307 8.090964 8.670512 7.090958 4.280254 2.119002 0.000000 5.492925 2.541900 5.473245 3.992494 9.862991 5.046608 2.164235 7.546083 6.236530 2.652223 3.433456 1.094794 8.086427 3.920822 2.188838 5.153859 8.594155 3.448694 9.451170 10.225460 6.037594 6.384036 4.425379 4.346506 0.000000 2.842726 5.114415 2.657043 4.321855 3.937792 2.988659 6.573990 2.197899 2.850996 5.197824 7.034446 7.673197 1.093711 8.435763 8.973219 2.484832 3.434906 9.313215 2.169431 3.427957 3.476047 3.884695 4.896725 6.475714 7.614252 0.000000 8.260855 5.827066 7.348726 5.005033 10.454589 6.349620 3.446497 8.378475 6.978333 4.741718 2.174938 3.921501 9.222018 1.095267 3.442023 7.241377 9.133941 2.179681 10.564626 11.088878 9.284725 6.542964 4.428322 2.485620 5.015816 8.954217 0.000000 7.946610 4.937995 7.668768 5.841126 11.888467 7.123596 3.444635 9.609215 8.196722 4.666665 3.923002 2.173195 10.278680 3.441757 1.095198 7.455112 10.559860 2.180494 11.672330 12.376975 8.539635 8.107488 5.915991 5.018709 2.524697 9.839769 4.347783 0.000000 5.168533 6.699559 5.966079 4.879130 2.084195 4.025144 7.166027 2.191479 2.683473 6.183001 7.256798 8.336955 3.432110 8.471067 9.408663 5.047861 1.098227 9.469765 3.852906 3.303932 6.489167 2.375839 4.712262 6.606036 8.522682 4.362417 8.778269 10.331159 0.000000 9.063660 6.175563 8.415624 6.215028 12.131466 7.622993 3.931741 9.942332 8.484776 5.430372 3.441088 3.440198 10.741513 2.179405 2.181837 8.275539 10.776968 1.095497 12.135347 12.737123 9.889250 8.163610 5.911625 4.334924 4.357510 10.385135 2.510551 2.513494 10.429652 0.000000 4.821896 7.519094 5.063872 6.691622 3.419974 5.307784 9.031354 3.447604 4.743556 7.645371 9.446639 10.127906 2.181117 10.842699 11.438637 4.898969 3.849110 11.765578 1.094674 2.178733 5.113418 5.587550 7.153142 8.815213 10.025280 2.509422 11.297761 12.297911 4.946237 12.833428 0.000000 6.306295 8.947287 6.977571 7.707793 2.093529 6.383947 10.165275 3.896838 5.356853 8.866994 10.445482 11.317064 3.439346 11.796622 12.571436 6.483998 3.304041 12.792871 2.192785 1.095594 6.924247 5.822173 7.923996 9.746219 11.293365 4.347136 12.157838 13.464604 4.171393 13.829605 2.529434 0.000000 2.136976 4.496024 2.711960 5.166303 6.340297 4.144295 6.736694 4.627350 4.780787 5.290515 7.687225 7.366350 3.809924 9.024039 8.751349 2.731036 5.842097 9.500410 4.516465 5.751738 1.103465 5.858746 6.104044 7.534182 6.901796 3.030398 9.807280 9.361284 6.646284 10.578335 4.426479 6.497472 0.000000 2.119364 3.239360 2.750738 4.649655 7.438656 4.061082 5.643028 5.413180 5.079051 4.312484 6.792960 6.000946 4.991701 8.025658 7.367039 2.687186 6.682172 8.279315 5.964472 7.105451 1.102501 6.032323 5.667484 6.886151 5.385769 4.230765 8.924269 7.854674 7.278077 9.329274 6.064356 7.958233 1.802629 0.000000 2.057166 4.368922 3.811282 5.331350 6.632135 4.439824 6.723574 5.052530 5.066728 5.299365 7.857213 7.135633 4.610206 9.146715 8.533495 3.297970 6.077845 9.448022 5.307223 6.269317 1.098401 6.022550 6.275270 7.878127 6.497671 4.153959 10.031433 9.022069 6.710169 10.516307 5.421137 7.013360 1.817612 1.818459 0.000000 0.6908541 0.1375416 0.1207434 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= 227 228 228 228 228 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10022 LenP2D= 31843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.03D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 225 226 227 227 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -951.665737262965 -951.531695424794 0.134041838171 -951.904944348712 -0.373248923917 -951.876641285982 0.028303062730 -951.991756420032 -0.115115134050 -952.026231091085 -0.034474671053 -952.027349158303 -0.001118067218 -952.027629805718 -0.000280647415 -952.027685474643 -0.000055668924 -952.027689097350 -0.000003622707 -952.027771903735 -0.000082806385 -952.027775534608 -0.000003630873 -952.027773935427 0.000001599182 -952.027775881138 -0.000001945712 -952.027775926430 -0.000000045292 -952.027775928167 -0.000000001737 -952.027775928274 -0.000000000106 -952.027775928262 0.000000000011 -952.027775928267 -0.000000000005 -952.027775928 19 9.484630998661e+02 -5.287558554389e+03 1.853753249951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29909120e+00 9.67196473e-01 -1.04797458e+00 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002408589 0.012222144 -0.011151427 -0.013769839 -0.068590961 -0.028386289 -0.003725716 -0.046380757 0.051004685 -0.002730424 -0.004722266 0.001603476 -0.005939663 0.003986876 0.009221865 0.021195418 -0.002971295 -0.001310581 -0.008794261 -0.004404939 -0.002327167 0.006024928 0.002714798 0.005248644 -0.007593860 0.010603469 0.003925338 0.001492347 0.069228173 0.027973060 -0.004865811 0.001391399 0.007464823 -0.000321958 -0.002884802 -0.008634721 0.001748180 -0.005940899 -0.011602379 0.005022789 0.002415777 0.009669060 0.005045865 0.001127616 -0.009478046 0.005980605 0.042446792 -0.036373193 -0.003326741 0.002099446 0.000126069 0.010855713 0.004380912 0.001735561 -0.007390743 -0.002953107 -0.002181607 -0.006252567 0.000115057 0.001991033 -0.000918024 -0.001290757 -0.005699723 0.005749331 0.001561382 0.002441220 0.003019453 -0.000573585 -0.000724262 -0.002195078 -0.000807783 0.002770458 -0.001554624 -0.000873226 -0.002030466 -0.000253687 0.002200165 0.000936681 0.001622797 0.000591452 0.003490932 0.002124349 0.000786628 -0.003087934 0.000773199 0.000203226 -0.000035765 0.003410026 0.001262621 0.000334172 -0.003324296 -0.001630263 -0.003507251 -0.000149682 0.000141591 -0.000205930 -0.003420134 -0.004903814 0.001398845 0.001904805 -0.004591336 -0.000437427 -0.001851285 -0.005959736 -0.004161754 0.069228173 0.014348623 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -952.048381091785 -952.048519932177 -0.000138840392 -952.048519660749 0.000000271428 -952.048520982599 -0.000001321850 -952.048567746148 -0.000046763549 -952.048567560268 0.000000185880 -952.048566518377 0.000001041891 -952.048571594591 -0.000005076214 -952.048571676382 -0.000000081791 -952.048571678305 -0.000000001923 -952.048571678509 -0.000000000204 -952.048571678573 -0.000000000064 -952.048571678571 0.000000000002 -952.048571679 13 9.474986096685e+02 -5.246189206443e+03 1.833629937876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810812 -18.765899 -18.754839 -14.063226 -14.001845 -10.041437 -10.022540 -9.978622 -9.948821 -9.939999 -9.939450 -9.938138 -9.937206 -9.934495 -9.930320 -9.929155 -9.928832 -9.926226 -9.925841 -9.924665 -9.920781 -1.015123 -0.969616 -0.936194 -0.881880 -0.867263 -0.799362 -0.761206 -0.726926 -0.709720 -0.696922 -0.692188 -0.662649 -0.616855 -0.593538 -0.574591 -0.573220 -0.565393 -0.540808 -0.518604 -0.498669 -0.476722 -0.473294 -0.453598 -0.446040 -0.429232 -0.425811 -0.419714 -0.414007 -0.407200 -0.404866 -0.394956 -0.389704 -0.383476 -0.374494 -0.368237 -0.363272 -0.360159 -0.344630 -0.342010 -0.332310 -0.329796 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0.722966 0.732955 0.748958 0.776496 0.799261 0.805772 0.841364 0.855393 0.859329 0.870062 0.886156 0.898872 0.903812 0.910579 0.927983 0.929157 0.938646 0.954047 0.971502 0.973153 1.004379 1.010526 1.026518 1.042735 1.054242 1.066957 1.081963 1.101840 1.105273 1.128213 1.137198 1.157541 1.175509 1.208085 1.242742 1.249504 1.300777 1.302206 1.354881 1.404210 1.431158 1.467544 1.497277 1.691525 1.723677 1.804964 22.262455 22.325590 22.457667 22.478678 22.511345 22.517141 22.534127 22.552061 22.572953 22.579217 22.643801 22.648834 22.658753 22.708187 22.737608 22.754441 31.483546 31.516109 41.515846 41.549730 41.568125 29.115488 29.116597 29.116997 22.044285 22.046550 15.955593 15.956539 15.955528 15.958256 15.953713 15.954350 15.955724 15.954668 15.954826 15.953903 15.955887 15.956037 15.954213 15.955648 15.954585 15.954852 2.476225 2.439461 2.823864 2.155680 1.832586 1.511256 1.672652 1.698262 1.641585 1.622445 1.716451 1.684545 1.656241 1.629204 1.541472 1.509203 1.517702 1.641042 1.679626 1.310381 1.461666 1.174371 1.454861 1.456064 1.520240 1.405213 1.400244 1.803250 1.428361 1.534421 1.237053 1.455374 1.380408 1.856762 1.458694 1.559567 1.151624 1.347579 1.317575 1.482645 1.455156 1.412716 1.635620 2.035330 1.508766 2.178574 1.292677 1.236261 1.386403 2.389677 2.339743 1.825752 1.682536 1.652970 1.756500 1.706774 1.403776 2.004912 1.726738 1.984707 1.505303 1.881629 1.506603 1.378195 1.674288 1.482862 1.456718 1.397990 1.178498 1.258312 1.302168 1.551724 1.416935 1.681386 1.718669 1.733471 1.564538 1.220492 1.353545 1.385281 1.501523 1.129685 1.462754 1.451588 1.533719 1.476143 1.293104 1.714299 1.471326 1.522362 1.277619 1.415381 1.322595 1.540241 1.688751 1.234776 1.883559 1.747390 1.760489 1.446106 1.832892 1.574471 1.569358 1.616324 1.821743 1.633311 1.832113 1.586579 1.666663 1.944442 1.745633 1.717124 1.591690 1.660628 2.017027 1.816087 1.748678 1.920241 2.016801 2.256614 2.213888 2.080305 1.945284 2.181828 2.295182 1.854847 1.664014 2.548274 1.936082 2.722606 2.285392 2.784594 2.005781 2.322125 2.127771 2.241571 2.047189 2.417413 2.814146 2.822989 2.650818 2.534345 2.138465 2.137211 2.054812 2.234565 2.298776 2.371327 2.330001 2.730616 2.483977 2.310568 2.456390 2.487098 2.714553 2.799632 2.616570 2.868896 2.692854 2.843198 2.900224 2.853215 2.829895 2.855564 2.640987 2.539583 2.819983 2.874762 2.851492 2.869275 2.841001 2.914800 3.095602 2.841846 2.846729 2.815977 2.784182 2.713085 2.721589 2.590329 2.701602 2.823528 2.673060 2.822246 2.729639 2.862730 2.758961 2.748147 3.003435 3.178958 3.862836 2.922765 3.485494 5.121236 5.295382 5.304837 57.410170 57.409102 57.404119 57.408930 57.394832 57.406493 57.405850 57.392557 57.400736 57.400489 57.390697 57.397042 57.396339 57.395431 57.387384 57.381113 80.072349 80.069524 105.846911 105.842055 105.840963 9.474986096685D+02 PT11066.700S 2018-03-29T08:56:31.000+02:00 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 31 32 33 34 35 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.262691 -0.177942 -0.161720 -0.485232 0.009688 0.490955 0.261443 0.364482 -0.523929 0.107862 -0.396550 -0.384445 -0.318750 -0.216187 -0.219207 0.119055 -0.478956 -0.228585 -0.197776 -0.344211 -0.513688 0.242197 0.322853 0.260187 0.257044 0.296679 0.238369 0.238311 0.252415 0.238187 0.234690 0.242394 0.245656 0.261875 0.225525 0.00000 -10.04144 -10.02254 -9.97862 -9.94882 -9.94000 -9.93945 -9.93814 -9.93721 -9.93450 -9.93032 -9.92916 -9.92883 -9.92623 -9.92584 -9.92467 -9.92078 -1.01512 -0.96962 -0.93619 -0.88188 -0.86726 -0.79936 -0.76121 -0.72693 -0.70972 -0.69692 -0.69219 -0.66265 -0.61686 -0.59354 -0.57459 -0.57322 -0.56539 -0.54081 -0.51860 -0.49867 -0.47672 -0.47329 -0.45360 -0.44604 -0.42923 -0.42581 -0.41971 -0.41401 -0.40720 -0.40487 -0.39496 -0.38970 -0.38348 -0.37449 -0.36824 -0.36327 -0.36016 -0.34463 -0.34201 -0.33231 -0.32980 -0.32069 -0.30895 -0.30568 -0.27054 -0.25933 -0.25377 -0.24922 -0.24644 -0.23743 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1.05424 1.06696 1.08196 1.10184 1.10527 1.12821 1.13720 1.15754 1.17551 1.20809 1.24274 1.24950 1.30078 1.30221 1.35488 1.40421 1.43116 1.46754 1.49728 1.69152 1.72368 1.80496 22.26246 22.32559 22.45767 22.47868 22.51135 22.51714 22.53413 22.55206 22.57295 22.57922 22.64380 22.64883 22.65875 22.70819 22.73761 22.75444 31.48355 31.51611 41.51585 41.54973 41.56812 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 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0.25716 0.27780 -0.01880 -0.03529 0.01796 -0.00541 -0.10919 0.00116 0.00292 0.01996 -0.00774 -0.00588 0.00247 0.00437 0.00047 -0.02445 0.00933 -0.00154 -0.00274 0.00491 0.04252 0.03137 0.02914 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13243 0.85923 0.95524 0.89309 1.21601 1.13775 1.05688 0.41135 0.34453 0.22045 1.13253 0.85916 0.97378 0.87201 1.30228 1.04156 1.02954 0.42938 0.31218 0.29113 1.13255 0.85910 0.97724 0.87047 1.06050 1.10866 1.20048 0.37686 0.24676 0.38608 1.15915 0.83109 0.82410 0.76135 0.96313 1.07079 1.08467 0.15179 0.31454 0.33391 1.15980 0.83031 0.89354 0.74429 0.98990 1.10636 0.81586 -0.01008 0.18206 0.28627 1.17434 0.81405 0.76463 0.26036 0.83417 0.88925 0.85224 -0.10522 -0.07855 0.11470 1.17435 0.81391 0.75247 0.47561 0.89487 0.80470 0.90875 -0.06201 0.18544 -0.20157 1.17436 0.81395 0.75769 0.42252 0.90518 0.92333 0.77492 -0.14783 -0.26716 0.20916 1.17430 0.81401 0.74108 0.61625 0.90661 0.89821 0.82976 0.07738 0.16806 0.25036 1.17451 0.81399 0.79132 0.24798 0.90009 0.79238 0.80152 0.07550 0.11008 0.11931 1.17439 0.81403 0.75113 0.56180 0.92709 0.77606 0.90732 0.12809 0.22795 0.09176 1.17440 0.81402 0.75592 0.56237 0.91176 0.76285 0.92975 0.03137 0.20462 0.19239 1.17439 0.81397 0.75654 0.56116 0.92998 0.93676 0.73977 0.01351 0.14137 0.21970 1.17442 0.81414 0.75601 0.52304 0.90695 0.77474 0.92266 -0.01614 0.22995 0.14721 1.17442 0.81414 0.75632 0.52933 0.92685 0.77031 0.90783 0.07262 0.20613 0.06486 1.17459 0.81374 0.79836 0.32283 0.74500 0.90282 0.79904 0.20559 0.08278 0.07587 1.17441 0.81405 0.76187 0.55098 0.87723 0.94914 0.75684 0.17402 0.19674 0.23058 1.17444 0.81415 0.75932 0.52700 0.93621 0.76376 0.89468 0.13883 0.21148 0.00367 1.17440 0.81411 0.75555 0.51841 0.92348 0.93615 0.75387 -0.00927 0.08725 0.24695 1.17443 0.81418 0.76770 0.50789 0.95349 0.87228 0.75217 0.15941 0.12407 0.22455 1.17437 0.81431 0.75239 0.67644 0.97506 0.76304 0.89228 0.20001 0.09073 0.16466 0.51283 0.27331 0.49396 0.18895 0.51652 0.25972 0.51007 0.21636 0.51618 0.22180 0.51518 0.25116 0.51496 0.24882 0.51691 0.24113 0.51497 0.24874 0.51367 0.25490 0.51625 0.24010 0.51017 0.25601 0.50777 0.23114 0.51306 0.25164 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.226965 -0.243539 -0.218693 -0.494523 0.001680 0.480026 0.253485 0.433870 -0.476005 0.173336 -0.359620 -0.339459 -0.287158 -0.232966 -0.222803 0.079390 -0.485850 -0.223551 -0.200905 -0.350178 -0.503286 0.213855 0.317096 0.223761 0.273576 0.262025 0.233662 0.236220 0.241959 0.236293 0.231427 0.243643 0.233815 0.261093 0.235292 0.00000 1.21448221e+00 3.28103978e-01 2.65497359e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0869 0.8340 0.6748 3.2680 -105.4881 -126.5833 -117.0718 22.9808 7.4214 8.0081 10.8930 -10.2022 -0.6907 22.9808 7.4214 8.0081 154.5184 -13.2385 26.1044 5.1960 -68.9403 1.6100 22.1738 -14.6997 -1.5810 8.9394 -8427.3559 -1231.5794 -882.8077 620.3923 153.5193 83.4630 -284.1475 224.8862 -265.1311 -2012.4110 -1698.7713 -318.1025 -88.3226 121.0751 62.0542 0 -952.0485717 6.743E-9 2.293E-5 8.0986499,-7.5851089,-0.5135411,17.085648,5.5176116,5.9538583 C01 [X(C16H14N2O3)] 1.2144822 0.328104 0.2654974 @ 0.000019170 -0.000000582 0.000024307 0.000003170 0.000052517 0.000068297 0.000010054 0.000000733 0.000014816 -0.000057421 0.000028966 0.000023897 0.000056890 0.000017853 -0.000010163 0.000048252 0.000003381 -0.000005391 0.000001256 0.000013932 -0.000000103 -0.000000406 -0.000001109 -0.000021998 -0.000007118 -0.000020138 0.000025899 0.000019396 -0.000088191 -0.000086212 0.000018383 0.000000650 0.000017201 -0.000007365 0.000002974 0.000006223 0.000005970 0.000005553 0.000018040 -0.000030925 -0.000000434 -0.000000919 0.000009813 0.000009928 0.000012046 -0.000036461 0.000006791 -0.000048067 -0.000068142 0.000013014 0.000010989 0.000003820 -0.000005246 -0.000022984 -0.000025201 0.000020335 -0.000000361 -0.000003735 -0.000061434 -0.000008797 -0.000012518 -0.000013179 -0.000011342 0.000006242 -0.000004571 0.000009884 0.000012612 0.000000882 -0.000003765 -0.000007564 -0.000001454 -0.000009367 0.000004003 0.000002801 -0.000003408 0.000011127 0.000006484 -0.000015491 0.000005332 0.000003373 -0.000002494 -0.000002753 0.000001037 -0.000000841 0.000007872 -0.000004360 -0.000006531 -0.000002889 0.000004684 0.000005142 0.000005210 -0.000001701 0.000003448 0.000001638 0.000003797 0.000007707 0.000006264 -0.000002622 0.000004700 0.000003476 0.000002845 0.000002304 0.000002549 0.000002491 0.000003331 268.1827999999999 AuxInfo=1/0/N:21,18,14,15,19,13,11,12,20,9,17,8,7,6,10,16,5,4,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1/rA:35OO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;;;s6s8;s2s4s7;s7;s7;s8;s11;s12;s1s3s6;s5s8;s14s15;s13;s5s19;s1;s9;s4;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000284877 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.1827999999999 0 1 AuxInfo=1/0/N:21,18,14,15,19,13,11,12,20,9,17,8,7,6,10,16,5,4,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1/rA:35OO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;;;s6s8;s2s4s7;s7;s7;s8;s11;s12;s1s3s6;s5s8;s14s15;s13;s5s19;s1;s9;s4;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15536.inp" -scrdir="/scratch/" chk=000284877-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 000284877 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000040 0.091615 0.028471 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.773345e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1513.0120539673 238 560 238 74 74 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:21,18,14,15,19,13,11,12,20,9,17,8,7,6,10,16,5,4,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1/rA:35OO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;;;s6s8;s2s4s7;s7;s7;s8;s11;s12;s1s3s6;s5s8;s14s15;s13;s5s19;s1;s9;s4;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.068337 0.000000 2.335528 3.028980 0.000000 3.382143 2.328779 3.126716 0.000000 5.473965 7.713830 6.257364 6.183368 0.000000 2.385788 2.866064 2.451624 1.413700 5.001443 0.000000 5.146387 2.434131 4.664246 2.461897 8.619123 3.807497 0.000000 3.411995 5.326757 3.934189 3.823748 2.471976 2.565160 6.284238 0.000000 3.115545 4.192268 3.456982 2.417917 3.767495 1.372305 4.865803 1.466936 0.000000 3.650673 1.268607 3.353341 1.403303 7.436729 2.494148 1.500155 5.044677 3.711248 0.000000 6.103891 3.699617 5.340240 2.938624 8.817071 4.324246 1.420809 6.577462 5.144536 2.570835 0.000000 5.866153 2.879408 5.585769 3.711108 9.793251 4.960667 1.419011 7.470321 6.078185 2.493833 2.451284 0.000000 3.290343 5.659904 3.575967 4.565549 2.845172 3.187627 6.964233 1.426196 2.572212 5.615991 7.352898 8.106797 0.000000 7.463376 4.869064 6.678338 4.335241 10.118827 5.729366 2.455431 7.940434 6.502783 3.853457 1.411811 2.826383 8.749430 0.000000 7.268351 4.278659 6.875509 4.889477 10.976014 6.221153 2.453720 8.691144 7.260630 3.801147 2.827812 1.409271 9.389175 2.448866 0.000000 1.383753 2.634389 1.252711 2.471689 5.527147 1.514243 4.367355 3.155141 2.553004 2.903858 5.136057 5.306216 3.113749 6.525574 6.658701 0.000000 4.622014 6.532828 5.362169 4.881065 1.360475 3.782623 7.295649 1.428825 2.482232 6.161444 7.481848 8.479659 2.427216 8.777626 9.638412 4.533980 0.000000 7.970738 5.104289 7.351363 5.142677 11.124923 6.546188 2.836243 8.899856 7.444823 4.335013 2.449119 2.447515 9.676812 1.414271 1.415439 7.184003 9.772967 0.000000 4.404014 7.008954 4.816078 5.957584 2.441813 4.578649 8.368345 2.447732 3.831831 7.014186 8.737553 9.501596 1.408645 10.126897 10.790172 4.439599 2.755249 11.074376 0.000000 5.355924 7.896588 6.008704 6.612891 1.366936 5.295434 9.071127 2.801766 4.263506 7.781517 9.355528 10.229810 2.436645 10.710371 11.478531 5.462421 2.328510 11.698537 1.414688 0.000000 1.483251 3.720508 2.748232 4.637048 6.480241 3.755252 6.058103 4.627166 4.530866 4.615548 7.124921 6.578852 4.127269 8.435318 7.978350 2.420013 5.825397 8.812760 4.999359 6.102181 0.000000 4.082904 4.679012 4.399550 2.592544 3.981739 2.107724 4.844803 2.167581 1.101550 3.953021 4.907285 6.088895 3.479437 6.169058 7.141198 3.518500 2.627847 7.177233 4.599633 4.763250 5.539124 0.000000 4.294765 3.221756 3.992654 1.022197 6.243714 2.087833 2.586757 4.050858 2.599063 2.089723 2.588766 3.925813 4.990748 3.913674 4.898747 3.383481 4.901625 4.895889 6.336749 6.834204 5.611138 2.344736 0.000000 5.982936 4.038340 5.054748 2.681544 8.127241 3.933200 2.196392 5.952130 4.573221 2.825748 1.097131 3.452634 6.741224 2.165754 3.923676 4.885604 6.817660 3.434307 8.090964 8.670513 7.090959 4.280254 2.119003 0.000000 5.492924 2.541899 5.473245 3.992494 9.862991 5.046608 2.164234 7.546082 6.236530 2.652222 3.433455 1.094793 8.086426 3.920822 2.188838 5.153859 8.594154 3.448694 9.451170 10.225460 6.037594 6.384036 4.425378 4.346506 0.000000 2.842727 5.114415 2.657043 4.321855 3.937792 2.988659 6.573991 2.197899 2.850996 5.197825 7.034446 7.673197 1.093711 8.435763 8.973219 2.484832 3.434906 9.313216 2.169431 3.427957 3.476047 3.884695 4.896725 6.475715 7.614252 0.000000 8.260855 5.827066 7.348726 5.005033 10.454589 6.349620 3.446497 8.378474 6.978333 4.741718 2.174939 3.921501 9.222017 1.095267 3.442023 7.241377 9.133940 2.179681 10.564626 11.088878 9.284725 6.542964 4.428322 2.485619 5.015816 8.954217 0.000000 7.946610 4.937996 7.668769 5.841127 11.888468 7.123597 3.444636 9.609216 8.196723 4.666665 3.923003 2.173195 10.278680 3.441758 1.095198 7.455112 10.559860 2.180495 11.672331 12.376976 8.539635 8.107488 5.915991 5.018710 2.524697 9.839769 4.347783 0.000000 5.168533 6.699558 5.966079 4.879130 2.084194 4.025143 7.166027 2.191478 2.683473 6.183001 7.256797 8.336955 3.432110 8.471068 9.408663 5.047861 1.098226 9.469765 3.852906 3.303932 6.489166 2.375840 4.712262 6.606037 8.522681 4.362417 8.778269 10.331160 0.000000 9.063660 6.175563 8.415624 6.215028 12.131466 7.622993 3.931740 9.942332 8.484776 5.430371 3.441088 3.440198 10.741513 2.179404 2.181836 8.275539 10.776967 1.095497 12.135347 12.737123 9.889250 8.163610 5.911624 4.334924 4.357510 10.385135 2.510551 2.513494 10.429652 0.000000 4.821895 7.519094 5.063872 6.691621 3.419974 5.307784 9.031353 3.447604 4.743555 7.645371 9.446638 10.127905 2.181117 10.842699 11.438636 4.898968 3.849110 11.765577 1.094673 2.178732 5.113417 5.587550 7.153142 8.815213 10.025279 2.509421 11.297761 12.297911 4.946237 12.833427 0.000000 6.306296 8.947286 6.977571 7.707792 2.093529 6.383946 10.165275 3.896838 5.356853 8.866994 10.445481 11.317064 3.439346 11.796622 12.571436 6.483998 3.304041 12.792870 2.192785 1.095594 6.924247 5.822173 7.923996 9.746219 11.293364 4.347136 12.157837 13.464604 4.171392 13.829604 2.529434 0.000000 2.136975 4.496025 2.711960 5.166303 6.340297 4.144295 6.736694 4.627350 4.780787 5.290516 7.687224 7.366350 3.809924 9.024040 8.751349 2.731036 5.842097 9.500410 4.516465 5.751737 1.103464 5.858746 6.104043 7.534183 6.901796 3.030398 9.807280 9.361285 6.646283 10.578335 4.426479 6.497472 0.000000 2.119364 3.239360 2.750737 4.649655 7.438657 4.061083 5.643028 5.413181 5.079052 4.312484 6.792959 6.000945 4.991701 8.025658 7.367039 2.687186 6.682173 8.279315 5.964472 7.105451 1.102502 6.032324 5.667484 6.886151 5.385769 4.230766 8.924268 7.854674 7.278077 9.329274 6.064356 7.958234 1.802630 0.000000 2.057166 4.368922 3.811282 5.331349 6.632135 4.439825 6.723574 5.052531 5.066728 5.299365 7.857212 7.135633 4.610206 9.146715 8.533494 3.297970 6.077845 9.448022 5.307224 6.269318 1.098401 6.022551 6.275270 7.878128 6.497670 4.153959 10.031432 9.022069 6.710169 10.516306 5.421136 7.013360 1.817612 1.818460 0.000000 C16H14N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:21,18,14,15,19,13,11,12,20,9,17,8,7,6,10,16,5,4,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1,20.1/rA:35OO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4;;;s6s8;s2s4s7;s7;s7;s8;s11;s12;s1s3s6;s5s8;s14s15;s13;s5s19;s1;s9;s4;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6908540 0.1375415 0.1207434 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= 11935 NPrTT= 61908 LenC2= 10022 LenP2D= 31843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.03D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 226 226 226 227 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -951.690266170611 -951.460018469895 0.230247700715 -951.908752806738 -0.448734336843 -951.876949309423 0.031803497316 -951.995785540836 -0.118836231414 -952.047086750348 -0.051301209512 -952.047997191405 -0.000910441057 -952.048333918932 -0.000336727527 -952.048446855327 -0.000112936395 -952.048456660112 -0.000009804784 -952.048543218990 -0.000086558879 -952.048546089716 -0.000002870725 -952.048543277291 0.000002812425 -952.048547179619 -0.000003902328 -952.048547347755 -0.000000168136 -952.048547351918 -0.000000004163 -952.048547352051 -0.000000000133 -952.048547352082 -0.000000000031 -952.048547352086 -0.000000000003 -952.048547352 19 9.474988931366e+02 -5.246189719603e+03 1.833630225147e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 1.04D+03 2.26D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.87D+02 3.09D+00. 105 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.03D+00 9.30D-02. 105 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 6.30D-04 1.79D-03. 88 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.09D-07 3.22D-05. 17 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.05D-11 3.66D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.80D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 528 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.573 -12.268 185.969 3.470 -2.074 115.240 644.901 -57.214 396.158 0.486 1.447 232.560 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3443S 2018-03-29T09:11:02.000+02:00 -18.81080 -18.76589 -18.75484 -14.06323 -14.00184 -10.04143 -10.02254 -9.97862 -9.94882 -9.94000 -9.93944 -9.93813 -9.93721 -9.93449 -9.93032 -9.92915 -9.92883 -9.92622 -9.92584 -9.92466 -9.92077 -1.01512 -0.96962 -0.93619 -0.88188 -0.86726 -0.79936 -0.76121 -0.72692 -0.70972 -0.69692 -0.69219 -0.66265 -0.61685 -0.59354 -0.57459 -0.57322 -0.56539 -0.54081 -0.51860 -0.49867 -0.47672 -0.47329 -0.45360 -0.44604 -0.42923 -0.42581 -0.41971 -0.41400 -0.40720 -0.40486 -0.39495 -0.38970 -0.38348 -0.37449 -0.36824 -0.36327 -0.36015 -0.34463 -0.34201 -0.33231 -0.32979 -0.32069 -0.30894 -0.30568 -0.27054 -0.25933 -0.25377 -0.24921 -0.24644 -0.23743 -0.22520 -0.20460 -0.19931 -0.10137 -0.07568 -0.06263 -0.05915 -0.04843 -0.01615 0.00747 0.03914 0.05138 0.07919 0.08103 0.08713 0.09060 0.10936 0.10959 0.11549 0.12420 0.13192 0.13469 0.14133 0.14553 0.14954 0.15631 0.16366 0.17291 0.17660 0.18241 0.18624 0.19562 0.20242 0.20639 0.22256 0.22820 0.23447 0.23850 0.24643 0.24990 0.25509 0.25889 0.26254 0.26436 0.26937 0.27566 0.28023 0.28738 0.29559 0.30440 0.31110 0.32185 0.32449 0.33067 0.33936 0.34213 0.34777 0.35148 0.35873 0.36425 0.37089 0.37195 0.37682 0.38225 0.38522 0.38651 0.39008 0.39890 0.40572 0.40748 0.41468 0.42386 0.42997 0.43947 0.44222 0.45093 0.46590 0.46884 0.48072 0.48982 0.50183 0.51326 0.52215 0.53527 0.53905 0.55803 0.56919 0.58381 0.59827 0.60584 0.60875 0.61763 0.62876 0.63896 0.64527 0.65258 0.65594 0.66086 0.69148 0.69833 0.72296 0.73295 0.74897 0.77651 0.79925 0.80578 0.84137 0.85540 0.85933 0.87007 0.88618 0.89887 0.90380 0.91058 0.92799 0.92919 0.93865 0.95406 0.97151 0.97317 1.00436 1.01052 1.02653 1.04273 1.05426 1.06697 1.08201 1.10184 1.10526 1.12823 1.13721 1.15754 1.17552 1.20807 1.24275 1.24950 1.30078 1.30220 1.35487 1.40421 1.43113 1.46755 1.49728 1.69153 1.72367 1.80497 22.26246 22.32560 22.45767 22.47868 22.51134 22.51715 22.53413 22.55207 22.57296 22.57923 22.64381 22.64884 22.65876 22.70819 22.73761 22.75444 31.48354 31.51612 41.51586 41.54973 41.56813 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.227019 -0.243520 -0.218727 -0.494440 0.001638 0.480087 0.253474 0.433834 -0.476215 0.173265 -0.359576 -0.339440 -0.286916 -0.232971 -0.222821 0.079530 -0.485822 -0.223578 -0.201023 -0.350130 -0.503303 0.213939 0.317072 0.223749 0.273569 0.261896 0.233666 0.236237 0.241964 0.236299 0.231451 0.243641 0.233809 0.261080 0.235301 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N C C C C C C C C C C C C C C C C -0.227019 -0.243520 -0.218727 -0.177369 0.001638 0.480087 0.253474 0.433834 -0.262276 0.173265 -0.135827 -0.065871 -0.025020 0.000694 0.013416 0.079530 -0.243859 0.012721 0.030427 -0.106489 0.226888 0.00000 -1.20673530e+00 -4.42820393e-01 2.87896605e-02 3.75572834e+02 -1.22683331e+01 1.85968761e+02 3.47019724e+00 -2.07426244e+00 1.15240153e+02 -6.5968 -5.6539 -0.0007 -0.0006 -0.0005 0.8713 16.5130 29.5792 35.8544 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4485 29.5625 35.8521 45.5057 51.7715 70.2222 102.8810 106.2726 128.7894 145.1515 172.0675 190.3466 195.9944 244.0593 246.9734 289.7233 306.7578 309.8905 395.2227 401.1446 410.2556 446.7661 495.9721 508.4422 555.0045 601.9000 612.0174 617.9139 640.1403 646.6070 661.4551 686.7581 702.5439 715.0049 743.9358 779.8243 789.7185 807.4490 835.0747 855.0011 863.6544 893.7113 915.5774 929.3068 937.7668 939.4931 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