Gaussian 09 GINC-KIMIK2027 CBGUSER 000220585 EM64L-G09RevD.01 5-Dec-2017 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 274.2303999999998 0 1 AuxInfo=1/0/N:18,20,17,16,15,13,14,8,9,11,10,19,12,7,6,5,4,2,3,1/E:(6,7)(8,9)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:35SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s6;s6;;s7;s11;s8s10;s9s10;s7;s12;s15s16;s10;s4s12;s19;s5;s8;s9;s11;s13;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14074.inp" -scrdir="/scratch/" chk=000220585.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 000220585 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 18 18 18 19 20 20 20 2 3 5 6 19 7 21 8 9 11 15 13 22 14 23 13 14 18 12 24 16 19 25 26 17 27 17 28 29 30 31 32 20 33 34 35 1.4475 1.4445 1.7317 1.7169 1.2111 1.4156 1.0295 1.4005 1.4008 1.4138 1.4094 1.3943 1.0969 1.3932 1.0958 1.4058 1.4074 1.4908 1.3953 1.0903 1.4001 1.5049 1.0888 1.0888 1.3944 1.0958 1.3984 1.0866 1.0909 1.1016 1.0987 1.1006 1.5012 1.0977 1.0986 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 5 1 1 7 1 1 8 5 5 11 6 6 13 6 6 14 13 13 14 7 7 12 11 11 16 8 8 10 9 9 10 7 7 17 12 12 17 15 15 16 10 10 10 30 30 31 4 4 12 19 19 19 33 33 34 1 1 1 1 1 1 5 5 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 18 18 18 19 19 19 20 20 20 20 20 20 3 5 6 5 6 6 7 21 21 8 9 9 11 15 15 13 22 22 14 23 23 14 18 18 12 24 24 16 19 19 10 25 25 10 26 26 17 27 27 17 28 28 16 29 29 30 31 32 31 32 32 12 20 20 33 34 35 34 35 35 121.1744 102.4199 109.9469 108.5403 109.6123 103.4971 126.4869 118.1799 115.266 119.829 120.4908 119.6788 118.3747 121.9135 119.7082 120.3464 119.989 119.6627 120.2978 120.111 119.5902 119.4853 120.6939 119.8206 119.6396 120.7816 119.5685 120.7763 118.1086 121.1121 120.0703 119.8241 120.1056 120.1187 119.95 119.9313 119.5402 121.007 119.3995 119.2574 120.7248 120.0178 121.0633 119.286 119.6474 111.089 113.1382 111.6562 106.8609 106.8539 106.888 121.5804 122.0458 116.3673 112.3887 111.2414 110.9875 107.3841 107.8239 106.756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2 2 3 3 6 6 2 2 3 3 5 5 1 1 21 21 1 1 9 9 1 1 8 8 5 5 15 15 5 5 11 11 6 6 22 22 6 6 23 23 14 14 18 18 13 13 18 18 13 13 13 14 14 14 7 7 24 24 11 11 19 19 11 11 16 16 7 7 27 27 12 12 28 28 4 4 4 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 18 18 18 18 18 18 12 12 12 12 16 16 16 16 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 7 21 7 21 7 21 8 9 8 9 8 9 11 15 11 15 13 22 13 22 14 23 14 23 12 24 12 24 17 27 17 27 10 25 10 25 10 26 10 26 8 25 8 25 9 26 9 26 30 31 32 30 31 32 16 19 16 19 17 28 17 28 4 20 4 20 16 29 16 29 15 29 15 29 33 34 35 33 34 35 -166.6568 10.2075 -37.3907 139.4736 79.0059 -104.1298 -15.5339 164.0383 -151.0881 28.4841 93.2749 -87.153 -164.4574 14.8552 18.599 -162.0885 -179.8962 0.6101 0.5281 -178.9656 179.8662 -0.5209 -0.561 179.052 178.7619 -0.0648 -0.5663 -179.3929 -177.9959 4.6767 1.3077 -176.0197 -0.1121 179.9379 179.3832 -0.5668 0.1781 -179.8215 -179.4368 0.5636 -0.2714 179.6785 179.5836 -0.4666 0.2385 -179.7619 -179.6177 0.3819 -114.1117 6.0778 126.7138 65.7427 -174.0678 -53.4318 -0.5314 -179.916 178.3096 -1.075 0.8757 -179.1405 -179.7583 0.2255 39.4297 -139.6616 -139.9528 40.9559 -0.972 179.6882 176.3987 -2.9411 -0.1163 179.2211 179.8998 -0.7627 -137.5276 102.0208 -16.6908 41.5591 -78.8925 162.3959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 210 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= 60495 LenC2= 10275 LenP2D= 32368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.26D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00155 0.00253 0.00412 0.00644 0.00799 0.01527 0.01689 0.01715 0.01806 0.01885 0.01971 0.02033 0.02052 0.02076 0.02087 0.02098 0.02117 0.02122 0.02126 0.02154 0.02170 0.02227 0.02280 0.02935 0.03407 0.06946 0.07059 0.07176 0.07822 0.08460 0.09788 0.10123 0.12302 0.13627 0.14286 0.15202 0.15477 0.15696 0.15903 0.15974 0.16000 0.16012 0.16019 0.16033 0.16106 0.16140 0.16180 0.16612 0.17157 0.18534 0.20219 0.21327 0.22067 0.22779 0.23108 0.23421 0.23993 0.24495 0.24991 0.25342 0.25844 0.26585 0.28287 0.29049 0.32208 0.33178 0.33587 0.33637 0.33774 0.33901 0.33962 0.34051 0.34198 0.34208 0.34349 0.34699 0.34769 0.34851 0.34962 0.35351 0.35905 0.39125 0.40994 0.41291 0.42138 0.42471 0.44272 0.44449 0.45184 0.45276 0.46036 0.46160 0.46904 0.47456 0.48988 0.50182 0.92851 0.97152 RFO step: Lambda=-7.21826841D-09. 1 2 0.00117690 0.00000049 0.00000026 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 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.06579 3.06573 3.64905 3.57264 2.39288 2.68312 1.95555 2.65586 2.65329 2.67757 2.69615 2.66642 2.06928 2.67020 2.06827 2.68680 2.68312 2.86690 2.67990 2.07359 2.68415 2.84646 2.07121 2.07059 2.66169 2.06659 2.67205 2.06858 2.06955 2.09199 2.08678 2.08463 2.88060 2.08987 2.09001 2.07926 2.15827 1.79831 1.88789 1.84038 1.87951 1.88320 2.05294 1.82684 2.01503 2.05729 2.06928 2.15660 2.11912 2.07602 2.08686 2.05290 2.10409 2.12563 2.05203 2.10676 2.12401 2.07227 2.10192 2.10898 2.10600 2.11966 2.05738 2.08294 2.05924 2.14090 2.11592 2.08143 2.08582 2.11651 2.08008 2.08658 2.08765 2.07766 2.11780 2.09401 2.10250 2.08666 2.10799 2.08247 2.09243 1.93280 1.94568 1.94931 1.87014 1.87519 1.88732 2.10256 2.10548 2.07514 1.93811 1.93866 1.90323 1.87456 1.90475 1.90394 3.03352 0.77030 -0.96573 3.05423 1.03905 -1.22417 -0.34350 2.79121 -2.71371 0.42100 1.59070 -1.55778 -2.05572 1.13862 0.11630 -2.97254 -3.14078 0.03619 0.00807 -3.09815 3.13790 -0.03290 -0.01100 3.10139 -3.05228 0.07054 0.03624 -3.12412 3.08832 -0.03991 -0.00151 -3.12974 0.00608 -3.13066 3.11184 -0.02490 -0.00014 3.13647 -3.11223 0.02439 -0.01649 3.12024 3.11785 -0.02861 0.01342 -3.12318 -3.12089 0.02570 -1.39191 0.68855 2.80206 1.74228 -2.46045 -0.34693 -0.04295 3.11390 3.11676 -0.00957 0.01507 -3.13283 3.14065 -0.00724 0.00590 -3.13549 -3.11989 0.02190 -0.02627 3.14147 3.10164 -0.01380 0.01951 3.13480 -3.11584 -0.00055 -2.10746 2.09081 -0.00800 1.03394 -1.05097 3.13340 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -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 0.00001 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 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00003 0.00001 -0.00007 -0.00003 0.00002 0.00005 -0.00001 0.00001 -0.00004 -0.00002 0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00007 -0.00006 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00003 -0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00038 0.00044 0.00040 0.00046 0.00043 0.00049 0.00044 0.00045 0.00044 0.00046 0.00044 0.00045 0.00005 0.00006 0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00005 -0.00002 -0.00003 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00004 -0.00002 -0.00002 0.00008 0.00003 0.00003 -0.00001 0.00004 0.00001 0.00002 -0.00002 -0.00007 -0.00002 -0.00019 -0.00015 0.00000 0.00004 0.00013 0.00016 -0.00044 -0.00039 -0.00036 -0.00056 -0.00052 -0.00049 0.00001 0.00001 0.00000 0.00000 -0.00001 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0.00007 0.00004 0.00003 -0.00007 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00006 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00010 0.00012 -0.00004 0.00002 -0.00005 0.00004 0.00000 0.00003 -0.00003 -0.00006 0.00004 0.00000 -0.00001 -0.00001 0.00004 0.00092 0.00095 0.00096 0.00099 0.00097 0.00100 0.00042 0.00041 0.00044 0.00043 0.00045 0.00045 0.00005 0.00000 0.00007 0.00002 0.00007 0.00001 0.00008 0.00002 0.00001 -0.00009 0.00000 -0.00010 -0.00006 -0.00008 -0.00001 -0.00002 0.00005 0.00000 0.00000 -0.00005 -0.00004 0.00006 0.00002 0.00013 -0.00012 -0.00009 -0.00002 0.00002 -0.00008 -0.00018 -0.00022 -0.00032 0.00016 0.00013 0.00030 0.00027 -0.00091 -0.00087 -0.00076 -0.00105 -0.00102 -0.00090 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00006 0.00004 -0.00001 0.00001 0.00002 0.00004 0.00051 0.00053 0.00046 0.00047 0.00049 0.00042 3.06572 3.06574 3.64915 3.57269 2.39288 2.68313 1.95555 2.65585 2.65332 2.67759 2.69613 2.66644 2.06928 2.67017 2.06827 2.68677 2.68316 2.86689 2.67990 2.07360 2.68415 2.84647 2.07121 2.07059 2.66170 2.06658 2.67205 2.06859 2.06955 2.09201 2.08676 2.08464 2.88060 2.08988 2.09001 2.07925 2.15831 1.79834 1.88781 1.84033 1.87950 1.88327 2.05298 1.82687 2.01496 2.05730 2.06928 2.15659 2.11909 2.07605 2.08685 2.05291 2.10408 2.12564 2.05203 2.10675 2.12402 2.07226 2.10197 2.10893 2.10602 2.11966 2.05736 2.08293 2.05925 2.14091 2.11593 2.08142 2.08583 2.11652 2.08008 2.08657 2.08764 2.07769 2.11778 2.09400 2.10253 2.08664 2.10801 2.08245 2.09243 1.93270 1.94580 1.94927 1.87016 1.87515 1.88737 2.10257 2.10551 2.07511 1.93804 1.93870 1.90323 1.87455 1.90474 1.90398 3.03445 0.77125 -0.96476 3.05523 1.04002 -1.22318 -0.34308 2.79162 -2.71327 0.42143 1.59115 -1.55733 -2.05567 1.13862 0.11637 -2.97253 -3.14071 0.03619 0.00815 -3.09813 3.13790 -0.03299 -0.01100 3.10129 -3.05234 0.07046 0.03623 -3.12415 3.08837 -0.03990 -0.00151 -3.12979 0.00604 -3.13059 3.11187 -0.02477 -0.00026 3.13639 -3.11224 0.02441 -0.01657 3.12006 3.11763 -0.02893 0.01358 -3.12305 -3.12059 0.02596 -1.39282 0.68768 2.80131 1.74123 -2.46146 -0.34784 -0.04294 3.11389 3.11679 -0.00957 0.01506 -3.13286 3.14067 -0.00725 0.00590 -3.13546 -3.11992 0.02191 -0.02626 3.14147 3.10170 -0.01376 0.01950 3.13481 -3.11582 -0.00051 -2.10696 2.09135 -0.00754 1.03440 -1.05048 3.13382 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.004814 0.001177 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.948045e-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 1 1 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 18 18 18 19 20 20 20 2 3 5 6 19 7 21 8 9 11 15 13 22 14 23 13 14 18 12 24 16 19 25 26 17 27 17 28 29 30 31 32 20 33 34 35 1.6223 1.6223 1.931 1.8906 1.2663 1.4198 1.0348 1.4054 1.4041 1.4169 1.4267 1.411 1.095 1.413 1.0945 1.4218 1.4198 1.5171 1.4181 1.0973 1.4204 1.5063 1.096 1.0957 1.4085 1.0936 1.414 1.0946 1.0952 1.107 1.1043 1.1031 1.5243 1.1059 1.106 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 5 1 1 7 1 1 8 5 5 11 6 6 13 6 6 14 13 13 14 7 7 12 11 11 16 8 8 10 9 9 10 7 7 17 12 12 17 15 15 16 10 10 10 30 30 31 4 4 12 19 19 19 33 33 34 1 1 1 1 1 1 5 5 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 18 18 18 19 19 19 20 20 20 20 20 20 3 5 6 5 6 6 7 21 21 8 9 9 11 15 15 13 22 22 14 23 23 14 18 18 12 24 24 16 19 19 10 25 25 10 26 26 17 27 27 17 28 28 16 29 29 30 31 32 31 32 32 12 20 20 33 34 35 34 35 35 123.6599 103.0355 108.1684 105.4458 107.6878 107.8991 117.625 104.67 115.4526 117.8741 118.5608 123.5639 121.4166 118.9469 119.568 117.6226 120.5557 121.7896 117.5727 120.7084 121.697 118.7322 120.4309 120.8355 120.665 121.4476 117.879 119.3435 117.9857 122.6648 121.2334 119.2571 119.509 121.2672 119.1799 119.5524 119.6137 119.041 121.3408 119.9778 120.4645 119.5567 120.7787 119.3168 119.8876 110.7412 111.4794 111.6871 107.1514 107.4407 108.1356 120.4681 120.6354 118.8965 111.0453 111.0769 109.0469 107.4043 109.1339 109.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2 2 3 3 6 6 2 2 3 3 5 5 1 1 21 21 1 1 9 9 1 1 8 8 5 5 15 15 5 5 11 11 6 6 22 22 6 6 23 23 14 14 18 18 13 13 18 18 13 13 13 14 14 14 7 7 24 24 11 11 19 19 11 11 16 16 7 7 27 27 12 12 28 28 4 4 4 12 12 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 18 18 18 18 18 18 12 12 12 12 16 16 16 16 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 7 21 7 21 7 21 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2303999999998 AuxInfo=1/0/N:18,20,17,16,15,13,14,8,9,11,10,19,12,7,6,5,4,2,3,1/E:(6,7)(8,9)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:35SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s6;s6;;s7;s11;s8s10;s9s10;s7;s12;s15s16;s10;s4s12;s19;s5;s8;s9;s11;s13;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.447522 0.000000 1.444502 2.519254 0.000000 6.826919 7.533804 7.418771 0.000000 1.731656 2.484385 2.583786 5.187826 0.000000 1.716922 2.595929 2.588303 6.993217 2.708189 0.000000 2.813871 3.840118 3.145095 4.286235 1.415600 3.493341 0.000000 2.702063 2.931672 3.823916 7.466058 3.533330 1.400459 4.490453 0.000000 2.711261 3.873286 2.984003 7.101488 3.479947 1.400847 3.763008 2.422066 0.000000 4.523123 5.193955 5.193770 8.084947 5.206724 2.806222 5.651054 2.425788 2.426924 0.000000 4.066881 4.894889 4.549185 2.904854 2.429999 4.575456 1.413773 5.344969 4.830249 6.390160 0.000000 5.227076 6.191933 5.468226 2.374930 3.708352 5.619753 2.428354 6.473429 5.586533 7.162026 1.395344 0.000000 4.000713 4.317965 4.971090 7.994889 4.723458 2.424525 5.475031 1.394275 2.798552 1.405785 6.201581 7.191013 0.000000 4.005685 5.006273 4.354854 7.653162 4.682108 2.423383 4.892647 2.797211 1.393249 1.407436 5.760962 6.400179 2.429978 0.000000 3.213741 4.493675 2.923123 5.038774 2.469755 3.796009 1.409384 5.042419 3.626817 5.818443 2.441325 2.802346 5.925124 4.772974 0.000000 5.454096 6.618677 5.349780 3.548161 4.225987 5.807261 2.811093 6.859412 5.488827 7.281676 2.430378 1.400144 7.527450 6.298121 2.431532 0.000000 4.598411 5.881488 4.227200 4.730085 3.731606 5.004061 2.422555 6.219638 4.586677 6.649505 2.797714 2.414495 6.945363 5.524447 1.394445 1.398404 0.000000 6.013874 6.646301 6.643608 8.963679 6.631997 4.296965 6.981341 3.795171 3.788567 1.490799 7.596202 8.247386 2.517591 2.508022 7.105470 8.337163 7.788571 0.000000 6.537862 7.367705 6.908987 1.211094 4.916558 6.864349 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0.09562 1.17432 0.81405 0.74927 0.54606 0.92656 0.80912 0.90513 0.17034 0.22663 0.07881 1.17438 0.81406 0.75495 0.52662 0.90422 0.79403 0.92232 -0.01620 0.18992 0.17450 1.17415 0.81431 0.72394 0.72870 0.92849 0.89350 0.93236 0.22685 0.16051 0.23254 1.17457 0.81382 0.79551 0.32305 0.93823 0.80410 0.75053 0.07411 0.08291 0.15041 1.17417 0.81426 0.72900 0.70056 0.88740 0.93160 0.93594 0.15988 0.22306 0.22718 0.47879 0.16229 0.50852 0.21220 0.51076 0.23164 0.51388 0.22260 0.51730 0.23115 0.51709 0.23351 0.50688 0.19052 0.51979 0.24285 0.51829 0.24890 0.50761 0.24979 0.51241 0.25522 0.50875 0.25331 0.50793 0.24236 0.50632 0.25434 0.50593 0.23678 0.1358 -3.5046 -3.0077 4.6203 -113.6427 -133.5579 -119.6551 27.2849 -1.5615 5.1784 8.6426 -11.2727 2.6302 27.2849 -1.5615 5.1784 125.1939 -18.0887 -114.5953 -12.1944 -28.0503 -67.9838 11.0972 9.1334 -64.3628 23.0023 -6254.7106 -1988.5515 -1255.8238 -65.7786 -530.2461 -179.3974 -163.6074 -499.7597 -185.4694 -1466.2657 -1392.4044 -568.4652 -9.3503 -169.1838 8.4470 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 0 274.2303999999998 AuxInfo=1/0/N:18,20,17,16,15,13,14,8,9,11,10,19,12,7,6,5,4,2,3,1/E:(6,7)(8,9)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:35SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s6;s6;;s7;s11;s8s10;s9s10;s7;s12;s15s16;s10;s4s12;s19;s5;s8;s9;s11;s13;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.622346 0.000000 1.622314 2.860331 0.000000 6.517087 7.445351 7.305009 0.000000 1.930993 2.788180 2.833596 5.126211 0.000000 1.890561 2.849380 2.840751 6.149983 3.089815 0.000000 2.878759 4.094835 3.304361 4.235056 1.419844 3.546197 0.000000 2.834414 3.104366 4.083076 6.399097 3.857124 1.405419 4.484249 0.000000 2.843192 4.108344 3.124402 6.164561 3.846330 1.404058 3.818261 2.475583 0.000000 4.690557 5.416510 5.414590 6.631374 5.591437 2.800024 5.661246 2.468384 2.468841 0.000000 3.955179 5.060669 4.588573 2.818417 2.474045 4.107956 1.416907 4.785050 4.273077 5.638708 0.000000 5.153130 6.394416 5.502591 2.409680 3.767837 5.160517 2.463407 5.913514 4.991999 6.313548 1.418140 0.000000 4.147151 4.499847 5.216449 6.629872 5.070794 2.409361 5.457738 1.411009 2.837034 1.421791 5.503989 6.441199 0.000000 4.154383 5.236159 4.517120 6.403301 5.062656 2.409275 4.931317 2.836312 1.413008 1.419849 5.068937 5.615736 2.445062 0.000000 3.425058 4.814350 3.130979 5.085842 2.452033 4.220232 1.426740 5.404448 4.150429 6.323636 2.457298 2.844644 6.340956 5.326343 0.000000 5.465217 6.865812 5.389451 3.705058 4.255466 5.631860 2.837398 6.625343 5.237575 6.901077 2.450069 1.420391 7.191836 5.953149 2.453887 0.000000 4.732161 6.181233 4.334028 4.863945 3.738655 5.214154 2.450619 6.391529 4.844329 6.890869 2.821945 2.454371 7.132801 5.804840 1.408506 1.413987 0.000000 6.207428 6.884385 6.886648 7.316734 7.034109 4.316964 7.001263 3.854806 3.858957 1.517100 6.799422 7.304006 2.551102 2.554563 7.645418 7.911672 8.055821 0.000000 6.374394 7.503796 6.892221 1.266256 4.978160 6.128201 3.821600 6.643268 5.950139 6.788300 2.506942 1.506283 6.949755 6.295927 4.350123 2.568245 3.854524 7.546647 0.000000 7.693054 8.917881 8.019632 2.427798 6.342171 7.405509 5.072627 7.991396 7.028343 7.843407 3.892343 2.609904 8.189583 7.261921 5.287123 3.012835 4.426784 8.446926 1.524346 0.000000 2.410754 2.788825 3.668469 4.888298 1.034833 3.272738 2.085603 3.660637 4.235853 5.570234 2.620528 4.025753 4.853928 5.295543 3.355648 4.798331 4.526375 6.960856 4.997394 6.459571 0.000000 2.938041 2.629264 4.391409 6.752779 3.871605 2.176923 4.774015 1.095015 3.458455 3.468788 5.123134 6.385032 2.194971 3.930692 5.810312 7.180035 6.919946 4.744617 7.104401 8.532972 3.474655 0.000000 2.956029 4.433753 2.678180 6.355362 3.854096 2.176874 3.616848 3.459295 1.094482 3.467731 4.253379 4.806174 3.930959 2.195367 3.566577 4.756357 4.165310 4.748321 5.925392 6.882275 4.478723 4.348611 0.000000 4.185387 5.030117 5.142352 2.444332 2.744395 4.154312 2.198635 4.506586 4.533374 5.470890 1.097299 2.161132 5.158040 5.178954 3.463201 3.431856 3.918806 6.566985 2.662568 4.179957 2.457349 4.721074 4.764526 0.000000 5.003249 5.084183 6.184369 7.123101 5.856233 3.405490 6.328383 2.168848 3.933007 2.181269 6.273889 7.234084 1.096038 3.438948 7.311840 8.095589 8.115744 2.753138 7.599795 8.854273 5.486904 2.523767 5.026786 5.776718 0.000000 5.012671 6.211307 5.112394 6.741687 5.841602 3.404484 5.504497 3.931987 2.169532 2.179721 5.581582 5.882684 3.439267 1.095707 5.691550 6.046596 5.941004 2.760264 6.505661 7.271608 6.168254 5.026238 2.522526 5.807155 4.346116 0.000000 3.211478 4.536000 2.503942 6.151140 2.660625 4.334117 2.178613 5.597447 4.326537 6.672758 3.442066 3.937860 6.642008 5.627143 1.093593 3.451165 2.186818 8.060316 5.442954 6.358127 3.678495 5.944489 3.633137 4.363127 7.634144 6.010225 0.000000 6.519767 7.947860 6.349451 4.062976 5.349560 6.593865 3.931937 7.581937 6.064159 7.622600 3.446988 2.189147 8.040286 6.645428 3.439331 1.094645 2.173623 8.506113 2.807190 2.650801 5.877929 8.188723 5.536824 4.338293 8.936645 6.588970 4.349433 0.000000 5.411191 6.881780 4.708403 5.836039 4.615576 5.954787 3.440993 7.217229 5.455429 7.605649 3.917099 3.446393 7.945754 6.409059 2.166524 2.177613 1.095157 8.741534 4.742082 5.062813 5.481942 7.781377 4.619067 5.013938 8.967725 6.417110 2.513664 2.499677 0.000000 6.665716 7.362469 7.451146 6.744504 7.214756 4.810576 7.074460 4.292779 4.400977 2.171792 6.651120 7.055659 3.006029 3.153141 7.809255 7.781120 8.116976 1.107033 7.081968 7.925598 7.052807 5.121778 5.277794 6.318142 3.063299 3.316283 8.356355 8.314827 8.863790 0.000000 6.696464 7.150565 7.454739 8.177162 7.660659 4.836882 7.789770 4.133912 4.589648 2.178965 7.642849 8.253360 2.755235 3.392208 8.495465 8.910173 9.007744 1.104274 8.495684 9.452553 7.512719 4.865503 5.535072 7.331511 2.584287 3.694813 8.847787 9.547371 9.707208 1.779311 0.000000 6.702638 7.526916 7.148559 7.812596 7.585990 4.840004 7.427673 4.634478 4.091054 2.180687 7.267995 7.625772 3.452368 2.687471 7.891595 8.066888 8.178678 1.103137 7.898750 8.654871 7.639554 5.602217 4.799372 7.173777 3.789182 2.453821 8.275708 8.568430 8.753583 1.781705 1.787367 0.000000 8.043523 9.267447 8.253035 3.160762 6.569321 7.989675 5.267088 8.673496 7.646980 8.698981 4.231605 2.903664 9.001424 8.026978 5.303813 2.981230 4.327004 9.395874 2.181154 1.105913 6.759209 9.166603 7.386761 4.654309 9.708262 8.044065 6.326034 2.439971 4.832378 8.932043 10.406523 9.590945 0.000000 7.758330 9.101708 7.936831 3.156051 6.618350 7.327925 5.288951 7.995192 6.748656 7.564810 4.240024 2.911075 8.094160 6.878782 5.322996 2.979058 4.329979 8.086326 2.181607 1.105986 6.847814 8.657538 6.529287 4.657393 8.815729 6.732885 6.355064 2.426627 4.832941 7.603431 9.137845 8.160507 1.782682 0.000000 8.492009 9.635917 8.942877 2.529166 7.128358 8.092593 5.942740 8.531320 7.757389 8.292051 4.657546 3.518908 8.619141 7.860206 6.296387 4.093997 5.506122 8.757492 2.151507 1.100295 7.120027 9.043238 7.719442 4.726279 9.179706 7.873371 7.379632 3.742392 6.162709 8.114818 9.729881 9.001540 1.797607 1.797153 0.000000 0.3666101 0.2133312 0.1613300 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= 225 225 225 225 225 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 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= 60495 LenC2= 10419 LenP2D= 32702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.11D-04 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= 229 229 229 229 229 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1256.98648847815 -1256.40646891906 0.580019559085 -1255.89022782010 0.516241098960 -1257.41811571565 -1.527887895547 -1257.55981737194 -0.141701656283 -1257.63233678375 -0.072519411815 -1257.65258504966 -0.020248265911 -1257.65437936101 -0.001794311351 -1257.65462793713 -0.000248576114 -1257.65465876740 -0.000030830275 -1257.65466064334 -0.000001875941 -1257.65466186414 -0.000001220796 -1257.65465957890 0.000002285237 -1257.65466009680 -0.000000517895 -1257.65465988843 0.000000208363 -1257.65466015386 -0.000000265428 -1257.65466015693 -0.000000003068 -1257.65466015753 -0.000000000606 -1257.65466015755 -0.000000000012 -1257.65466015760 -0.000000000052 -1257.65466015758 0.000000000015 -1257.65466016 21 1.254473582304e+03 -6.230451128635e+03 2.077738211190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.34402962e-02 -1.37881047e+00 -1.18333431e+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 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.058917083 -0.097017841 0.011173429 -0.102652645 0.039626330 0.144780142 0.026728743 0.124903130 -0.133097552 -0.016021873 -0.059659183 0.047543152 0.044482347 -0.008474913 0.018300345 -0.022787763 -0.054845350 -0.027635904 -0.009013540 -0.001883085 0.005668931 -0.003304808 0.006328644 0.018952054 0.011787185 0.011689524 -0.009266817 -0.002466448 -0.004913623 -0.001592914 -0.010457354 0.000986880 0.000958973 0.009709323 -0.005125242 0.006328440 -0.000450777 -0.000986226 -0.000764049 -0.000333408 -0.000964332 0.000076985 -0.007321416 0.006635065 -0.008240733 0.005813613 0.003437954 -0.006534033 0.004479434 0.000470517 -0.009078813 -0.004803950 -0.012429206 -0.005597440 0.007237796 0.050769758 -0.039398878 0.017438536 0.005059837 0.002474929 -0.010066870 0.001757170 -0.005283644 0.000772117 0.001623931 -0.000787622 -0.000964626 0.000734383 0.000502135 -0.000430682 -0.002408640 0.003472155 -0.002567748 -0.002465655 0.001786570 0.001090021 -0.000902245 -0.004068317 0.001731974 -0.000928739 0.002544638 0.005111400 -0.000642655 -0.002291638 0.000033543 0.001193900 -0.003083623 0.002671831 -0.002005487 -0.001229898 -0.001662278 -0.000175791 0.003105601 -0.000643282 0.000723605 -0.003484673 -0.001748039 0.004127458 -0.001759279 0.000923002 -0.000968474 -0.005902659 -0.001230441 -0.003271398 0.001430003 0.144780142 0.030782756 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1257.73391761971 -1257.73447209876 -0.000554479048 -1257.73440975827 0.000062340484 -1257.73440704341 0.000002714860 -1257.73441076973 -0.000003726318 -1257.73441067086 0.000000098869 -1257.73441086860 -0.000000197734 -1257.73441088439 -0.000000015792 -1257.73441088857 -0.000000004181 -1257.73441088889 -0.000000000321 -1257.73441088895 -0.000000000056 -1257.73441088897 -0.000000000020 -1257.73441089 12 1.252459080480e+03 -6.170596615771e+03 2.049467203556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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 -88.305840 -18.775987 -18.775127 -18.761794 -14.043066 -10.000064 -9.968219 -9.967825 -9.948741 -9.944095 -9.943756 -9.935592 -9.935450 -9.934921 -9.930184 -9.927403 -9.927323 -9.925216 -9.913398 -9.907806 -7.896993 -5.917027 -5.914725 -5.914396 -0.983786 -0.956362 -0.893013 -0.857997 -0.816240 -0.787909 -0.740292 -0.712583 -0.709888 -0.692452 -0.674746 -0.663056 -0.617193 -0.585684 -0.583199 -0.568123 -0.548360 -0.515656 -0.495154 -0.474670 -0.459540 -0.453316 -0.449044 -0.434206 -0.423920 -0.416312 -0.413942 -0.408632 -0.406515 -0.401983 -0.396492 -0.395683 -0.370356 -0.363310 -0.356122 -0.353900 -0.350413 -0.344328 -0.343147 -0.330621 -0.324179 -0.322500 -0.285669 -0.269073 -0.260092 -0.259589 -0.252436 -0.249996 -0.244866 -0.243388 -0.213317 -0.210039 -0.115670 -0.102324 -0.083939 -0.070153 -0.050447 -0.031746 -0.008877 -0.004003 0.012710 0.055060 0.067993 0.076125 0.078056 0.091911 0.093429 0.099359 0.116281 0.122684 0.127851 0.128167 0.136385 0.138568 0.140786 0.148959 0.155577 0.161534 0.163761 0.171953 0.179803 0.185630 0.193960 0.198533 0.210871 0.223146 0.225640 0.232697 0.243435 0.246796 0.249036 0.258939 0.266073 0.276693 0.290581 0.294623 0.303627 0.312167 0.314223 0.321156 0.323971 0.328952 0.330233 0.335614 0.339728 0.344710 0.357357 0.361002 0.364368 0.371599 0.376406 0.382946 0.387562 0.389659 0.393334 0.397416 0.403635 0.414048 0.418660 0.424132 0.427564 0.449156 0.454249 0.462214 0.468158 0.472933 0.481635 0.489758 0.513249 0.529676 0.542720 0.566691 0.581545 0.588638 0.594757 0.602883 0.609249 0.616271 0.628135 0.633119 0.649673 0.661452 0.666588 0.693685 0.697902 0.706771 0.726574 0.743685 0.756029 0.768051 0.779735 0.796784 0.804141 0.838510 0.844789 0.854840 0.872308 0.881253 0.899713 0.903255 0.909248 0.940653 0.953922 0.964858 0.977219 0.990034 1.004829 1.010372 1.018517 1.046043 1.047999 1.062139 1.072889 1.092133 1.099260 1.108640 1.144165 1.158359 1.197464 1.219822 1.249922 1.305899 1.315199 1.326131 1.393046 1.428132 1.452488 1.458589 1.572871 1.646446 5.067701 5.082181 5.126828 7.394905 22.263995 22.276141 22.489745 22.505489 22.535387 22.548460 22.580837 22.590084 22.607649 22.629324 22.647201 22.676002 22.689066 22.750948 22.759958 31.495455 41.427703 41.437569 41.530347 191.637050 121.098139 29.118538 29.118679 29.117255 22.046438 15.956814 15.953348 15.956128 15.956769 15.954475 15.954666 15.954871 15.955066 15.953910 15.954558 15.953090 15.955590 15.954497 15.955915 15.954607 18.407172 17.468507 17.476293 17.476908 2.583750 2.621458 2.851283 1.892860 1.527517 1.607555 1.678793 1.645315 1.623408 1.705183 1.703384 1.722885 2.192940 1.538551 1.466890 1.554279 1.591923 1.447500 1.459810 1.519324 1.427829 1.749022 1.354810 1.679426 1.486079 1.443395 1.497459 1.177046 1.044802 2.071284 1.166416 1.449383 1.786049 1.190467 1.144706 1.323697 1.114095 1.530194 1.425968 1.348794 1.556040 1.578483 1.447888 1.944201 1.594435 1.427629 2.028747 2.216795 1.725617 1.730922 1.857794 2.123231 2.586957 1.893085 2.275646 1.383621 1.738465 2.362153 2.024617 2.755679 2.829231 1.300313 1.687706 1.169400 1.230322 1.465481 1.246423 1.405556 1.132323 1.228356 1.148291 1.312113 1.230594 1.278203 1.278205 1.363667 1.288439 1.086215 1.115805 1.439581 0.927771 1.581091 1.305884 1.241970 1.517793 1.179864 1.803400 1.402986 1.181757 1.184533 1.542994 1.374919 1.188796 1.478623 1.347961 1.718406 1.492015 1.669659 1.655429 1.256760 2.096501 1.544206 1.665943 1.799423 1.995334 1.955280 1.923699 1.902132 1.649112 1.864920 1.820738 1.877994 1.880083 2.090534 1.983895 1.597679 1.988921 2.288205 1.850922 2.003238 1.975111 2.396523 1.752750 2.094503 1.999027 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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 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74106 1.22733 0.97839 1.00460 1.14123 0.60396 1.79641 1.79751 1.79637 0.20971 0.20909 0.20837 0.68604 0.70631 0.70049 0.45587 0.46113 0.31765 1.13287 0.85887 0.98179 1.01570 1.02358 1.23446 1.00093 0.38811 0.49572 0.39108 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0.88156 0.87466 0.84519 0.11590 0.18437 0.12067 1.17439 0.81400 0.75197 0.58350 0.90047 0.85586 0.85122 0.18025 0.10109 0.14533 1.17440 0.81410 0.75480 0.53173 0.87661 0.86392 0.86824 0.03381 0.12018 0.18826 1.17418 0.81433 0.72347 0.73396 0.93133 0.87404 0.93052 0.23134 0.14651 0.23774 1.17467 0.81383 0.79445 0.34609 0.86471 0.80691 0.77532 0.07752 0.11003 0.10523 1.17419 0.81427 0.72596 0.72106 0.88041 0.93560 0.92343 0.16461 0.23795 0.20890 0.49132 0.21092 0.50698 0.20669 0.50710 0.20974 0.50695 0.21591 0.51386 0.24005 0.51426 0.24040 0.50703 0.19711 0.51667 0.23785 0.51477 0.24957 0.50523 0.24963 0.50819 0.25803 0.50994 0.25985 0.50426 0.25523 0.50446 0.25879 0.50561 0.23270 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 S O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.958477 -0.523125 -0.518465 -0.227988 -0.563545 -0.080289 0.395899 -0.262006 -0.218425 0.452465 -0.514404 0.328983 -0.343584 -0.379427 -0.328711 -0.358093 -0.226061 -0.797439 0.131240 -0.786378 0.297761 0.286332 0.283156 0.277142 0.246090 0.245337 0.295859 0.245481 0.235657 0.245139 0.233774 0.230207 0.240510 0.236748 0.261686 0.00000 9.70587582e-01 -2.03586544e+00 -1.33155895e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4670 -5.1747 -3.3845 6.6572 -120.1966 -131.0949 -125.8657 25.5309 -7.2963 2.2012 5.5225 -5.3758 -0.1466 25.5309 -7.2963 2.2012 193.2422 -83.0194 -113.9477 28.2527 -67.7612 -65.0794 18.9167 -9.8295 -69.9899 18.0813 -5263.3386 -2836.1966 -1052.2674 15.9559 -255.0441 73.6704 -183.9752 -247.0086 -156.7013 -1401.0869 -1179.9153 -696.8690 -101.5091 -84.4141 54.7387 0 -1257.7344109 8.219E-9 7.876E-6 4.1058386,-3.9968106,-0.109028,18.9816044,-5.4245901,1.636552 C01 [X(C15H15N1O3S1)] 0.9705876 -2.0358654 -1.3315589 @ -0.000021678 0.000018685 0.000038445 0.000020939 -0.000007127 -0.000015552 0.000004778 0.000003203 -0.000009508 -0.000002179 -0.000003346 -0.000000949 -0.000004002 -0.000006301 0.000004089 -0.000007684 -0.000000863 0.000005995 0.000013470 0.000013111 -0.000004408 0.000001487 -0.000002695 0.000004205 0.000010156 -0.000009652 -0.000002020 -0.000012907 -0.000009617 0.000000031 0.000003760 -0.000002654 -0.000002348 0.000000006 -0.000004589 -0.000004477 0.000008627 0.000002227 0.000003877 -0.000000295 0.000010430 0.000001907 -0.000005707 0.000001054 0.000006581 -0.000000516 -0.000002953 -0.000004108 0.000003809 -0.000004284 -0.000001209 -0.000027285 0.000011911 -0.000001319 0.000003250 -0.000005237 -0.000002524 0.000004671 -0.000003959 -0.000006789 0.000009219 -0.000002610 0.000002421 0.000001757 0.000001853 0.000005004 -0.000004068 0.000005651 0.000002808 0.000003706 -0.000001457 0.000000503 -0.000008163 0.000003002 0.000000935 -0.000009945 0.000002849 -0.000002003 0.000003652 -0.000002299 0.000000261 0.000001314 -0.000000575 -0.000006536 -0.000000663 -0.000000046 -0.000001979 0.000007342 0.000000310 0.000008122 0.000004635 -0.000002723 0.000003144 0.000002124 0.000004308 0.000002731 0.000000528 -0.000002960 -0.000007608 -0.000002570 -0.000000421 -0.000010302 -0.000001568 -0.000002227 -0.000007419 274.2303999999998 AuxInfo=1/0/N:18,20,17,16,15,13,14,8,9,11,10,19,12,7,6,5,4,2,3,1/E:(6,7)(8,9)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:35SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s6;s6;;s7;s11;s8s10;s9s10;s7;s12;s15s16;s10;s4s12;s19;s5;s8;s9;s11;s13;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000220585 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H15NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2303999999998 0 1 AuxInfo=1/0/N:18,20,17,16,15,13,14,8,9,11,10,19,12,7,6,5,4,2,3,1/E:(6,7)(8,9)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:35SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s6;s6;;s7;s11;s8s10;s9s10;s7;s12;s15s16;s10;s4s12;s19;s5;s8;s9;s11;s13;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14796.inp" -scrdir="/scratch/" chk=000220585-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 000220585 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000190 0.000062 0.075818 0.029212 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.621386e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1610.9359574286 238 552 238 76 76 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 0 274.2303999999998 AuxInfo=1/0/N:18,20,17,16,15,13,14,8,9,11,10,19,12,7,6,5,4,2,3,1/E:(6,7)(8,9)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:35SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s6;s6;;s7;s11;s8s10;s9s10;s7;s12;s15s16;s10;s4s12;s19;s5;s8;s9;s11;s13;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.622346 0.000000 1.622313 2.860331 0.000000 6.517087 7.445351 7.305009 0.000000 1.930992 2.788180 2.833595 5.126212 0.000000 1.890561 2.849380 2.840751 6.149983 3.089816 0.000000 2.878758 4.094835 3.304360 4.235057 1.419844 3.546197 0.000000 2.834414 3.104366 4.083076 6.399098 3.857125 1.405419 4.484249 0.000000 2.843191 4.108343 3.124401 6.164562 3.846330 1.404058 3.818261 2.475583 0.000000 4.690557 5.416510 5.414590 6.631375 5.591437 2.800024 5.661246 2.468384 2.468841 0.000000 3.955179 5.060668 4.588572 2.818417 2.474045 4.107956 1.416907 4.785050 4.273077 5.638708 0.000000 5.153129 6.394416 5.502590 2.409680 3.767837 5.160518 2.463408 5.913514 4.991999 6.313548 1.418140 0.000000 4.147150 4.499847 5.216448 6.629872 5.070794 2.409360 5.457737 1.411008 2.837034 1.421791 5.503989 6.441199 0.000000 4.154383 5.236159 4.517120 6.403301 5.062656 2.409274 4.931318 2.836312 1.413009 1.419848 5.068937 5.615736 2.445062 0.000000 3.425058 4.814350 3.130979 5.085842 2.452033 4.220232 1.426739 5.404449 4.150429 6.323636 2.457297 2.844644 6.340956 5.326343 0.000000 5.465217 6.865812 5.389450 3.705058 4.255467 5.631861 2.837399 6.625343 5.237575 6.901077 2.450069 1.420391 7.191836 5.953149 2.453887 0.000000 4.732161 6.181233 4.334028 4.863945 3.738655 5.214155 2.450619 6.391530 4.844330 6.890869 2.821945 2.454371 7.132801 5.804841 1.408506 1.413988 0.000000 6.207428 6.884385 6.886648 7.316734 7.034109 4.316963 7.001263 3.854806 3.858958 1.517101 6.799422 7.304006 2.551102 2.554563 7.645418 7.911672 8.055822 0.000000 6.374394 7.503796 6.892220 1.266256 4.978161 6.128201 3.821601 6.643269 5.950139 6.788300 2.506942 1.506283 6.949755 6.295927 4.350123 2.568245 3.854524 7.546647 0.000000 7.693053 8.917880 8.019631 2.427797 6.342171 7.405509 5.072628 7.991396 7.028343 7.843406 3.892343 2.609904 8.189582 7.261921 5.287123 3.012835 4.426784 8.446925 1.524345 0.000000 2.410754 2.788825 3.668469 4.888298 1.034833 3.272738 2.085602 3.660637 4.235853 5.570234 2.620527 4.025752 4.853928 5.295543 3.355647 4.798331 4.526375 6.960856 4.997393 6.459570 0.000000 2.938041 2.629264 4.391409 6.752779 3.871605 2.176923 4.774015 1.095015 3.458455 3.468788 5.123134 6.385032 2.194971 3.930692 5.810312 7.180035 6.919947 4.744618 7.104401 8.532972 3.474655 0.000000 2.956029 4.433754 2.678181 6.355362 3.854096 2.176874 3.616848 3.459296 1.094482 3.467731 4.253379 4.806173 3.930959 2.195368 3.566577 4.756357 4.165310 4.748321 5.925391 6.882274 4.478723 4.348612 0.000000 4.185387 5.030117 5.142352 2.444333 2.744395 4.154313 2.198635 4.506586 4.533374 5.470890 1.097299 2.161133 5.158041 5.178954 3.463201 3.431857 3.918807 6.566986 2.662568 4.179957 2.457349 4.721074 4.764526 0.000000 5.003249 5.084183 6.184369 7.123102 5.856233 3.405490 6.328383 2.168848 3.933007 2.181269 6.273890 7.234085 1.096038 3.438948 7.311840 8.095589 8.115745 2.753138 7.599796 8.854273 5.486904 2.523767 5.026786 5.776718 0.000000 5.012671 6.211308 5.112393 6.741687 5.841603 3.404484 5.504497 3.931988 2.169533 2.179721 5.581582 5.882684 3.439267 1.095708 5.691550 6.046596 5.941005 2.760265 6.505661 7.271607 6.168254 5.026239 2.522526 5.807155 4.346117 0.000000 3.211478 4.536001 2.503942 6.151141 2.660625 4.334118 2.178613 5.597448 4.326537 6.672758 3.442067 3.937860 6.642009 5.627144 1.093594 3.451165 2.186818 8.060317 5.442955 6.358127 3.678495 5.944489 3.633137 4.363128 7.634145 6.010225 0.000000 6.519766 7.947859 6.349450 4.062976 5.349560 6.593865 3.931937 7.581937 6.064159 7.622599 3.446988 2.189146 8.040286 6.645428 3.439331 1.094645 2.173623 8.506112 2.807189 2.650801 5.877928 8.188722 5.536823 4.338292 8.936645 6.588970 4.349433 0.000000 5.411191 6.881779 4.708402 5.836039 4.615576 5.954787 3.440993 7.217229 5.455428 7.605648 3.917099 3.446392 7.945754 6.409059 2.166523 2.177613 1.095156 8.741533 4.742082 5.062814 5.481941 7.781377 4.619066 5.013938 8.967725 6.417109 2.513664 2.499677 0.000000 6.665716 7.362469 7.451146 6.744504 7.214757 4.810576 7.074460 4.292779 4.400978 2.171792 6.651120 7.055659 3.006029 3.153141 7.809255 7.781120 8.116976 1.107033 7.081968 7.925597 7.052807 5.121779 5.277795 6.318143 3.063299 3.316284 8.356355 8.314827 8.863790 0.000000 6.696464 7.150566 7.454739 8.177163 7.660660 4.836882 7.789770 4.133911 4.589649 2.178965 7.642849 8.253360 2.755236 3.392208 8.495465 8.910174 9.007745 1.104275 8.495684 9.452553 7.512719 4.865504 5.535072 7.331512 2.584288 3.694814 8.847788 9.547371 9.707208 1.779311 0.000000 6.702637 7.526916 7.148559 7.812595 7.585990 4.840003 7.427672 4.634477 4.091054 2.180687 7.267995 7.625771 3.452368 2.687470 7.891594 8.066888 8.178678 1.103136 7.898749 8.654870 7.639554 5.602217 4.799371 7.173777 3.789181 2.453821 8.275708 8.568429 8.753583 1.781705 1.787368 0.000000 8.043523 9.267447 8.253034 3.160761 6.569321 7.989675 5.267089 8.673496 7.646980 8.698981 4.231605 2.903664 9.001424 8.026978 5.303813 2.981230 4.327004 9.395873 2.181153 1.105913 6.759208 9.166603 7.386761 4.654309 9.708263 8.044065 6.326034 2.439970 4.832378 8.932042 10.406523 9.590944 0.000000 7.758329 9.101708 7.936830 3.156050 6.618350 7.327925 5.288951 7.995192 6.748656 7.564810 4.240024 2.911075 8.094159 6.878782 5.322996 2.979058 4.329979 8.086326 2.181606 1.105987 6.847814 8.657538 6.529287 4.657393 8.815730 6.732884 6.355064 2.426626 4.832941 7.603431 9.137845 8.160506 1.782681 0.000000 8.492009 9.635917 8.942877 2.529166 7.128359 8.092593 5.942741 8.531320 7.757390 8.292051 4.657546 3.518908 8.619142 7.860206 6.296386 4.093996 5.506122 8.757492 2.151507 1.100295 7.120027 9.043238 7.719442 4.726279 9.179707 7.873371 7.379632 3.742392 6.162709 8.114818 9.729882 9.001540 1.797606 1.797153 0.000000 C15H15NO3S 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 0 274.2303999999998 AuxInfo=1/0/N:18,20,17,16,15,13,14,8,9,11,10,19,12,7,6,5,4,2,3,1/E:(6,7)(8,9)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:35SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s6;s6;;s7;s11;s8s10;s9s10;s7;s12;s15s16;s10;s4s12;s19;s5;s8;s9;s11;s13;s14;s15;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3666102 0.2133312 0.1613300 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= 60495 LenC2= 10419 LenP2D= 32702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.11D-04 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= 228 228 228 228 229 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1257.02111479510 -1256.18759346331 0.833521331783 -1256.78292892393 -0.595335460620 -1254.71532868251 2.067600241426 -1257.67373587100 -2.958407188490 -1257.62943612524 0.044299745758 -1257.70560995513 -0.076173829893 -1257.73215024266 -0.026540287528 -1257.73348479604 -0.001334553379 -1257.73419056900 -0.000705772955 -1257.73428052848 -0.000089959483 -1257.73429167118 -0.000011142698 -1257.73440164375 -0.000109972575 -1257.73440089604 0.000000747712 -1257.73440207558 -0.000001179535 -1257.73440217789 -0.000000102314 -1257.73440240995 -0.000000232058 -1257.73440242624 -0.000000016296 -1257.73440242788 -0.000000001633 -1257.73440242805 -0.000000000176 -1257.73440242809 -0.000000000036 -1257.73440242805 0.000000000038 -1257.73440243 22 1.252459141762e+03 -6.170596905583e+03 2.049467403964e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295775. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 6.16D+02 1.50D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.88D+02 2.85D+00. 105 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 7.46D-01 9.82D-02. 105 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 4.78D-04 2.38D-03. 84 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.29D-07 2.82D-05. 7 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.26D-11 2.73D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 2.59D-15 4.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 514 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.757 9.389 219.832 29.984 -8.947 180.123 433.551 50.916 435.886 104.799 -44.852 464.827 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2908.400S Tue Dec 5 17:50:58 2017 -88.30584 -18.77600 -18.77513 -18.76180 -14.04308 -10.00007 -9.96822 -9.96783 -9.94874 -9.94409 -9.94376 -9.93559 -9.93545 -9.93491 -9.93017 -9.92739 -9.92730 -9.92520 -9.91340 -9.90781 -7.89699 -5.91703 -5.91473 -5.91440 -0.98379 -0.95637 -0.89301 -0.85799 -0.81624 -0.78787 -0.74029 -0.71259 -0.70988 -0.69246 -0.67475 -0.66306 -0.61719 -0.58568 -0.58320 -0.56812 -0.54836 -0.51564 -0.49515 -0.47466 -0.45952 -0.45332 -0.44904 -0.43420 -0.42392 -0.41632 -0.41394 -0.40863 -0.40652 -0.40199 -0.39650 -0.39569 -0.37036 -0.36331 -0.35612 -0.35390 -0.35042 -0.34433 -0.34315 -0.33062 -0.32418 -0.32250 -0.28567 -0.26908 -0.26009 -0.25958 -0.25244 -0.25000 -0.24487 -0.24339 -0.21332 -0.21004 -0.11567 -0.10233 -0.08394 -0.07015 -0.05045 -0.03175 -0.00888 -0.00400 0.01271 0.05506 0.06799 0.07613 0.07805 0.09192 0.09343 0.09937 0.11628 0.12269 0.12785 0.12817 0.13638 0.13856 0.14078 0.14896 0.15557 0.16153 0.16377 0.17193 0.17980 0.18562 0.19391 0.19854 0.21081 0.22317 0.22566 0.23269 0.24341 0.24679 0.24903 0.25893 0.26605 0.27670 0.29059 0.29462 0.30362 0.31216 0.31423 0.32118 0.32394 0.32894 0.33026 0.33561 0.33975 0.34472 0.35735 0.36101 0.36439 0.37162 0.37644 0.38292 0.38757 0.38963 0.39330 0.39739 0.40362 0.41406 0.41869 0.42408 0.42760 0.44918 0.45422 0.46222 0.46815 0.47294 0.48163 0.48977 0.51326 0.52968 0.54271 0.56671 0.58155 0.58866 0.59476 0.60290 0.60926 0.61628 0.62815 0.63321 0.64969 0.66154 0.66658 0.69365 0.69789 0.70678 0.72658 0.74372 0.75604 0.76805 0.77973 0.79680 0.80413 0.83852 0.84478 0.85484 0.87231 0.88126 0.89971 0.90327 0.90924 0.94066 0.95392 0.96487 0.97722 0.99003 1.00487 1.01034 1.01853 1.04597 1.04800 1.06214 1.07289 1.09213 1.09926 1.10864 1.14420 1.15835 1.19744 1.21982 1.24990 1.30588 1.31516 1.32613 1.39303 1.42815 1.45246 1.45859 1.57285 1.64642 5.06770 5.08219 5.12681 7.39490 22.26400 22.27615 22.48974 22.50549 22.53539 22.54846 22.58084 22.59008 22.60765 22.62932 22.64721 22.67600 22.68908 22.75095 22.75997 31.49544 41.42770 41.43756 41.53034 191.63705 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 S O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.958448 -0.523094 -0.518436 -0.228025 -0.563377 -0.080239 0.395333 -0.262013 -0.218489 0.452493 -0.514255 0.328554 -0.343618 -0.379415 -0.328560 -0.357651 -0.226010 -0.797432 0.131358 -0.786492 0.297778 0.286331 0.283196 0.277132 0.246095 0.245310 0.295831 0.245454 0.235630 0.245142 0.233778 0.230200 0.240542 0.236786 0.261716 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 S O O O N C C C C C C C C C C C C C C C 0.958448 -0.523094 -0.518436 -0.228025 -0.265600 -0.080239 0.395333 0.024318 0.064707 0.452493 -0.237123 0.328554 -0.097523 -0.134105 -0.032729 -0.112197 0.009620 -0.088312 0.131358 -0.047448 0.00000 5.97776555e-01 2.31935396e+00 1.05986574e+00 2.43756632e+02 9.38857565e+00 2.19832039e+02 2.99843148e+01 -8.94696703e+00 1.80123390e+02 -10.8503 -1.4822 -0.0010 0.0012 0.0021 6.9392 15.3973 17.4657 25.6937 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 14.9709 17.3457 25.2697 36.1697 50.2094 72.5219 90.5590 131.4306 134.9412 147.0868 150.8971 166.0286 198.0989 223.3672 232.8927 265.0449 298.4526 311.8707 342.3180 378.8502 394.0655 405.2324 406.7266 420.6293 435.9045 482.5666 502.4084 506.9817 565.8005 570.8662 580.2791 620.8525 640.1834 691.9153 701.2331 705.6294 764.7783 777.3516 808.7292 822.2420 825.6903 846.7465 876.3465 919.3689 930.6761 959.6909 960.8933 968.1260 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