Gaussian 09 GINC-KIMIK2034 CBGUSER 000235574 EM64L-G09RevD.01 17-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 292.2257999999998 0 1 AuxInfo=1/0/N:21,20,15,16,13,18,19,14,10,12,8,17,11,9,7,6,3,4,5,2,1/E:(3,4)(6,7)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:37SOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s1;s8s9;s7s9;s6;s8;s11s13;s12;s12;s2;s15s17;s16s17;s2;s20;s10;s6;s13;s14;s15;s16;s18;s19;s7;s7;s20;s20;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5726.inp" -scrdir="/scratch/" chk=000235574.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 000235574 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 32 16 16 16 16 14 14 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 1 31.9720718 15.9949146 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 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 1.0078250 0 0 0 0 0 2 2 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 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 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 R37 R38 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 3 4 5 9 17 20 34 8 12 23 11 30 31 10 13 10 11 22 14 15 16 14 24 25 18 26 19 27 18 19 28 29 21 32 33 35 36 37 1.6899 1.4414 1.4537 1.6871 1.3771 1.463 0.9668 1.4409 1.4387 1.0252 1.3758 1.0054 1.0299 1.3849 1.4307 1.4165 1.4113 1.0965 1.4388 1.4079 1.4115 1.371 1.0946 1.0881 1.3964 1.0892 1.3884 1.0894 1.4001 1.4105 1.0851 1.0885 1.5163 1.1034 1.1033 1.0954 1.0992 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 3 3 4 4 5 17 1 8 8 12 11 11 30 6 6 10 1 1 10 8 8 9 7 7 9 6 6 15 8 8 14 11 11 13 12 12 18 12 12 19 2 2 18 15 15 17 16 16 17 2 2 2 21 21 32 20 20 20 35 35 36 1 1 1 1 1 1 2 3 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 20 20 20 21 21 21 21 21 21 4 5 9 5 9 9 20 34 12 23 23 30 31 31 10 13 13 10 11 11 9 22 22 9 14 14 15 16 16 14 24 24 13 25 25 18 26 26 19 27 27 18 19 19 17 28 28 17 29 29 21 32 33 32 33 33 35 36 37 36 37 37 103.3164 104.6137 101.8406 119.7219 113.9751 110.8756 117.9923 116.1384 118.7445 112.8104 112.8402 120.8574 122.2744 116.3866 122.5592 117.4524 119.7916 117.3999 123.2312 119.3588 120.8649 120.3199 118.8151 122.0689 118.6085 119.3211 117.0332 123.0066 119.8663 120.3072 118.5354 121.1574 120.323 119.2434 120.43 120.4449 120.224 119.3278 120.1399 120.446 119.4117 125.7833 112.8167 121.3998 118.8951 119.4724 121.6324 119.2491 121.4828 119.2671 103.0785 108.4723 108.4699 112.79 112.8094 110.7779 111.4599 111.2181 111.1917 108.1806 108.1637 106.4229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 4 5 9 3 3 4 4 5 5 20 20 17 17 17 12 12 23 23 8 8 23 23 30 30 31 31 6 6 13 13 6 6 10 10 1 1 11 11 1 1 10 10 7 7 9 9 6 6 16 16 6 6 15 15 8 8 24 24 12 12 26 26 12 12 27 27 2 2 19 19 2 2 18 18 2 2 2 32 32 32 33 33 33 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 3 3 3 9 9 9 9 9 9 17 17 20 20 20 8 8 8 8 12 12 12 12 11 11 11 11 10 10 10 10 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 34 34 34 10 11 10 11 10 11 18 19 21 32 33 10 13 10 13 15 16 15 16 9 14 9 14 9 22 9 22 14 24 14 24 8 22 8 22 7 14 7 14 13 25 13 25 18 26 18 26 19 27 19 27 11 25 11 25 17 28 17 28 17 29 17 29 15 28 15 28 16 29 16 29 35 36 37 35 36 37 35 36 37 39.2961 -86.7359 157.738 -85.6301 93.2018 24.9056 -156.2625 163.5243 -17.6438 0.0789 179.8909 -179.9621 -60.1686 60.2231 -112.7861 72.3275 22.527 -152.3593 -179.6599 -3.1936 45.0394 -138.4943 177.9552 -2.4936 6.2064 -174.2423 -174.5131 5.6145 0.2577 -179.6147 176.1631 -3.7992 1.129 -178.8333 177.1333 -2.9924 -1.7456 178.1287 2.5959 -176.9523 -178.594 1.8578 179.9322 -0.758 -0.504 178.8058 176.0777 -3.2494 -0.5052 -179.8323 -175.5498 5.0199 0.8204 -178.6099 -0.9937 179.7048 178.9676 -0.3339 -0.1004 -179.9351 179.2327 -0.6019 -0.521 179.842 178.9152 -0.7217 -179.7986 0.0323 0.4045 -179.7646 -179.9146 -0.2695 -0.0934 179.5517 179.821 -59.365 59.0467 63.0494 -176.1366 -57.7249 -63.4011 57.4129 175.8247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 222 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 37 37 37 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= 13203 NPrTT= 66918 LenC2= 10512 LenP2D= 32997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.94D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00314 0.00549 0.00617 0.00917 0.01450 0.01725 0.01782 0.01798 0.01855 0.01933 0.01960 0.01979 0.02004 0.02028 0.02037 0.02046 0.02056 0.02066 0.02075 0.02098 0.02121 0.02128 0.02151 0.02173 0.02213 0.02680 0.03574 0.05515 0.05698 0.05765 0.05988 0.10923 0.11180 0.12527 0.13658 0.15074 0.15496 0.15908 0.15931 0.15994 0.15999 0.16001 0.16003 0.16007 0.16011 0.16021 0.16030 0.16105 0.16309 0.16946 0.19655 0.20723 0.21983 0.22098 0.22403 0.22961 0.23151 0.23331 0.23795 0.24154 0.24351 0.25011 0.25271 0.25633 0.27461 0.30737 0.32047 0.33309 0.33316 0.33767 0.33810 0.34011 0.34071 0.34223 0.34621 0.34896 0.34967 0.35030 0.35386 0.35449 0.36460 0.37511 0.38471 0.39128 0.40060 0.40662 0.41264 0.42175 0.42608 0.43183 0.43843 0.44525 0.45158 0.45662 0.46804 0.46923 0.47812 0.49489 0.49718 0.50403 0.53682 0.60112 0.67691 0.96061 RFO step: Lambda=-2.73172875D-08. 1 2 0.00045930 0.00000016 0.00000009 0.00000005 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 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3.53977 3.05625 3.08491 3.49558 2.65710 2.78702 1.89373 2.66650 2.68275 1.92854 2.61178 1.91998 1.93899 2.67110 2.70235 2.66351 2.69528 2.07094 2.70955 2.68078 2.69202 2.64177 2.06715 2.07162 2.66809 2.07305 2.65495 2.06753 2.67736 2.67834 2.06693 2.06819 2.88445 2.09791 2.09778 2.08860 2.08503 2.08494 1.88273 1.87065 1.70639 2.08148 1.94701 1.93466 2.05196 1.86566 2.22862 2.02840 2.02611 2.09017 2.09264 2.09536 2.09004 2.14026 2.05183 2.00933 2.10120 2.17246 2.08781 2.11471 2.08047 2.16973 2.11870 1.99475 2.07840 2.13773 2.06614 2.12263 2.08223 2.07821 2.13623 2.06212 2.08457 2.11680 2.08486 2.08151 2.10373 2.09642 2.08247 2.18113 2.01795 2.08409 2.08963 2.07692 2.11656 2.10568 2.10853 2.06878 1.86523 1.91110 1.91071 1.94101 1.94163 1.89390 1.92233 1.93128 1.93077 1.89404 1.89415 1.89027 1.11285 -1.14886 3.13214 -1.55840 1.56239 0.40970 -2.75270 2.77395 -0.38844 -0.00357 3.13152 -3.13364 -1.02945 1.04483 -2.71148 0.48062 0.41830 -2.67279 -2.70675 0.48157 0.44664 -2.64822 -3.12626 0.01941 0.12280 -3.01471 -3.09083 0.07246 0.00278 -3.11711 3.11849 -0.00629 0.02636 -3.09842 3.09025 -0.07261 -0.02957 3.09075 0.05175 -3.09366 -3.11269 0.02508 -3.13998 -0.02299 0.00530 3.12229 -3.09521 0.05254 0.00158 -3.13386 3.11223 0.00701 0.01706 -3.08817 -0.03103 3.13547 3.09379 -0.02290 -0.02004 3.13507 3.11541 -0.01267 -0.01725 -3.13714 3.08827 -0.03163 -3.12846 -0.00070 0.01987 -3.13556 -3.13692 -0.01654 -0.00145 3.11894 -3.14093 -1.04673 1.04824 1.05728 -3.13171 -1.03674 -1.05608 1.03812 3.13309 0.00005 -0.00004 -0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00009 -0.00012 -0.00015 0.00005 0.00000 0.00003 0.00003 -0.00007 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0.00069 0.00083 -0.00037 -0.00033 -0.00060 -0.00056 0.00020 -0.00006 -0.00006 -0.00033 0.00016 0.00011 0.00003 -0.00002 -0.00016 -0.00017 -0.00002 -0.00004 -0.00016 -0.00012 -0.00009 -0.00004 -0.00005 0.00020 -0.00013 0.00012 0.00013 0.00014 -0.00011 -0.00010 0.00003 0.00001 -0.00001 -0.00003 0.00000 -0.00006 0.00003 -0.00002 0.00006 0.00005 0.00008 0.00007 0.00003 0.00006 0.00005 0.00008 -0.00009 -0.00001 -0.00003 0.00004 0.00008 0.00006 -0.00008 -0.00011 -0.00004 -0.00011 0.00011 0.00004 -0.00007 -0.00008 -0.00005 -0.00008 -0.00010 -0.00006 -0.00004 -0.00005 -0.00002 3.53993 3.05616 3.08479 3.49540 2.65716 2.78697 1.89374 2.66656 2.68268 1.92852 2.61181 1.91998 1.93901 2.67113 2.70230 2.66348 2.69537 2.07094 2.70950 2.68076 2.69207 2.64181 2.06716 2.07162 2.66811 2.07305 2.65493 2.06752 2.67731 2.67834 2.06693 2.06818 2.88446 2.09792 2.09779 2.08860 2.08503 2.08493 1.88287 1.87062 1.70622 2.08139 1.94712 1.93469 2.05191 1.86573 2.22854 2.02840 2.02619 2.09011 2.09263 2.09545 2.09000 2.14030 2.05183 2.00940 2.10119 2.17238 2.08785 2.11461 2.08052 2.16968 2.11871 1.99479 2.07848 2.13767 2.06611 2.12262 2.08226 2.07819 2.13624 2.06216 2.08453 2.11682 2.08487 2.08148 2.10374 2.09638 2.08250 2.18113 2.01793 2.08411 2.08962 2.07691 2.11658 2.10567 2.10851 2.06880 1.86525 1.91111 1.91073 1.94099 1.94161 1.89388 1.92230 1.93130 1.93078 1.89404 1.89415 1.89028 1.11182 -1.14985 3.13119 -1.55863 1.56209 0.40958 -2.75289 2.77383 -0.38864 -0.00388 3.13137 -3.13337 -1.02919 1.04510 -2.71101 0.48123 0.41899 -2.67195 -2.70713 0.48124 0.44604 -2.64877 -3.12605 0.01935 0.12274 -3.01504 -3.09066 0.07257 0.00282 -3.11713 3.11833 -0.00647 0.02633 -3.09846 3.09009 -0.07272 -0.02966 3.09071 0.05170 -3.09346 -3.11282 0.02520 -3.13985 -0.02285 0.00520 3.12220 -3.09518 0.05255 0.00157 -3.13389 3.11223 0.00695 0.01709 -3.08819 -0.03097 3.13552 3.09387 -0.02283 -0.02001 3.13512 3.11546 -0.01259 -0.01733 -3.13715 3.08824 -0.03158 -3.12838 -0.00064 0.01978 -3.13567 -3.13696 -0.01665 -0.00133 3.11897 -3.14100 -1.04682 1.04819 1.05720 -3.13180 -1.03680 -1.05611 1.03807 3.13308 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.002254 0.000459 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.005696e-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 R37 R38 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 3 4 5 9 17 20 34 8 12 23 11 30 31 10 13 10 11 22 14 15 16 14 24 25 18 26 19 27 18 19 28 29 21 32 33 35 36 37 1.8732 1.6173 1.6325 1.8498 1.4061 1.4748 1.0021 1.411 1.4196 1.0205 1.3821 1.016 1.0261 1.4135 1.43 1.4095 1.4263 1.0959 1.4338 1.4186 1.4246 1.398 1.0939 1.0963 1.4119 1.097 1.4049 1.0941 1.4168 1.4173 1.0938 1.0944 1.5264 1.1102 1.1101 1.1052 1.1034 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 3 3 4 4 5 17 1 8 8 12 11 11 30 6 6 10 1 1 10 8 8 9 7 7 9 6 6 15 8 8 14 11 11 13 12 12 18 12 12 19 2 2 18 15 15 17 16 16 17 2 2 2 21 21 32 20 20 20 35 35 36 1 1 1 1 1 1 2 3 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 20 20 20 21 21 21 21 21 21 4 5 9 5 9 9 20 34 12 23 23 30 31 31 10 13 13 10 11 11 9 22 22 9 14 14 15 16 16 14 24 24 13 25 25 18 26 26 19 27 27 18 19 19 17 28 28 17 29 29 21 32 33 32 33 33 35 36 37 36 37 37 107.8726 107.1802 97.7688 119.2602 111.5557 110.8477 117.5688 106.8946 127.6905 116.2189 116.0875 119.7579 119.8992 120.0551 119.7506 122.628 117.5611 115.1259 120.3897 124.4726 119.6225 121.1637 119.2023 124.3161 121.3926 114.2909 119.0835 122.4829 118.3812 121.6175 119.3032 119.0724 122.3972 118.1508 119.4373 121.2839 119.4536 119.2615 120.5347 120.1163 119.3166 124.9696 115.6198 119.4096 119.7269 118.9986 121.2699 120.6465 120.81 118.5322 106.8697 109.4978 109.4757 111.2117 111.2473 108.5122 110.1416 110.654 110.6252 108.5206 108.5269 108.3043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 4 5 9 3 3 4 4 5 5 20 20 17 17 17 12 12 23 23 8 8 23 23 30 30 31 31 6 6 13 13 6 6 10 10 1 1 11 11 1 1 10 10 7 7 9 9 6 6 16 16 6 6 15 15 8 8 24 24 12 12 26 26 12 12 27 27 2 2 19 19 2 2 18 18 2 2 2 32 32 32 33 33 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 3 3 3 9 9 9 9 9 9 17 17 20 20 20 8 8 8 8 12 12 12 12 11 11 11 11 10 10 10 10 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 34 34 34 10 11 10 11 10 11 18 19 21 32 33 10 13 10 13 15 16 15 16 9 14 9 14 9 22 9 22 14 24 14 24 8 22 8 22 7 14 7 14 13 25 13 25 18 26 18 26 19 27 19 27 11 25 11 25 17 28 17 28 17 29 17 29 15 28 15 28 16 29 16 29 35 36 37 35 36 37 35 36 63.7616 -65.8249 179.4581 -89.2898 89.5182 23.4739 -157.7181 158.9358 -22.2562 -0.2046 179.4228 -179.5444 -58.9833 59.8642 -155.3564 27.5375 23.9666 -153.1395 -155.0855 27.5922 25.5907 -151.7316 -179.1212 1.1123 7.0361 -172.7304 -177.0914 4.1516 0.1595 -178.5974 178.6761 -0.3605 1.5101 -177.5265 177.0583 -4.1602 -1.6944 177.0871 2.9651 -177.2536 -178.344 1.4373 -179.9078 -1.3174 0.3038 178.8942 -177.3424 3.0101 0.0903 -179.5572 178.3177 0.4014 0.9775 -176.9389 -1.7779 179.6492 177.2609 -1.312 -1.1484 179.6261 178.4998 -0.7257 -0.9881 -179.745 176.9448 -1.8121 -179.2475 -0.04 1.1383 -179.6543 -179.7323 -0.9476 -0.0828 178.7019 -179.9622 -59.9734 60.0595 60.5775 -179.4336 -59.4007 -60.5087 59.4802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 292.2257999999998 AuxInfo=1/0/N:21,20,15,16,13,18,19,14,10,12,8,17,11,9,7,6,3,4,5,2,1/E:(3,4)(6,7)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:37SOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s1;s8s9;s7s9;s6;s8;s11s13;s12;s12;s2;s15s17;s16s17;s2;s20;s10;s6;s13;s14;s15;s16;s18;s19;s7;s7;s20;s20;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.720194 0.000000 1.689850 10.711479 0.000000 1.441387 9.540207 2.460737 0.000000 1.453668 10.618492 2.491643 2.503679 0.000000 5.126469 5.593737 5.563952 5.246012 6.314548 0.000000 3.076708 9.769676 3.775361 4.422274 2.683325 5.631664 0.000000 3.955088 6.425967 4.532519 4.351746 5.015112 1.440853 4.194758 0.000000 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0.07694 0.23584 0.19482 1.17431 0.81407 0.75124 0.50333 0.94594 0.80842 0.89078 0.10382 0.20003 0.09418 1.17439 0.81403 0.77616 0.27211 0.81649 0.83987 0.90642 -0.08167 0.15177 -0.01954 1.17428 0.81413 0.74661 0.50682 0.94058 0.82617 0.89153 0.10308 0.23918 0.11382 1.17432 0.81406 0.74941 0.54982 0.91250 0.81469 0.91219 0.04845 0.23350 0.19358 1.17440 0.81419 0.74998 0.60399 0.73722 0.95646 0.89851 0.02870 0.16566 0.11867 1.17420 0.81431 0.72655 0.68278 0.90049 0.92766 0.90179 0.16918 0.21942 0.18027 0.50814 0.21793 0.50080 0.21574 0.51224 0.21231 0.51619 0.24654 0.51856 0.24526 0.51694 0.22701 0.52022 0.22955 0.51423 0.23085 0.50115 0.18952 0.46863 0.14824 0.51708 0.27518 0.51716 0.27527 0.47857 0.12303 0.51210 0.28047 0.50998 0.25622 0.50982 0.25544 -2.6047 -3.1105 0.6128 4.1030 -117.6412 -142.4178 -115.1774 -10.1830 12.4866 -1.7260 7.4376 -17.3390 9.9014 -10.1830 12.4866 -1.7260 -302.5768 -60.3511 86.5873 -80.0787 -62.2596 20.4137 8.9799 -27.8081 58.5938 -21.4344 -11592.0454 -946.1321 -1019.8450 -441.1081 514.7055 -350.7778 120.5563 433.9783 90.3970 -2476.5484 -1961.0265 -355.1713 -69.5400 219.1198 -86.7799 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 0 0 292.2257999999998 AuxInfo=1/0/N:21,20,15,16,13,18,19,14,10,12,8,17,11,9,7,6,3,4,5,2,1/E:(3,4)(6,7)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:37SOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s1;s8s9;s7s9;s6;s8;s11s13;s12;s12;s2;s15s17;s16s17;s2;s20;s10;s6;s13;s14;s15;s16;s18;s19;s7;s7;s20;s20;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.638921 0.000000 1.873165 11.278131 0.000000 1.617299 10.667097 2.825580 0.000000 1.632462 11.718235 2.824913 2.803837 0.000000 5.192183 5.673054 5.668852 5.260160 6.520869 0.000000 3.174637 10.288697 3.838310 4.677972 2.824425 5.708612 0.000000 4.098486 6.642256 4.686270 4.499140 5.287999 1.411050 4.298049 0.000000 1.849781 8.995596 2.804851 2.869781 2.869835 3.728047 2.483365 2.440091 0.000000 2.760867 7.927343 3.508882 3.102627 4.094565 2.443041 3.784752 1.413487 1.409470 0.000000 2.850491 9.062522 3.591349 4.149891 3.209936 4.326568 1.382097 2.916124 1.426282 2.509303 0.000000 6.519095 4.253911 7.058214 6.578961 7.757508 1.419648 6.687585 2.540855 4.958295 3.762584 5.331702 0.000000 4.618631 6.663674 5.169035 5.393447 5.476515 2.492387 3.741180 1.430025 2.772158 2.431754 2.481546 3.100964 0.000000 4.139256 7.909294 4.732819 5.250907 4.633283 3.769109 2.455725 2.468873 2.402643 2.817794 1.433831 4.484801 1.397963 0.000000 7.624137 3.768125 7.968954 7.564909 8.966453 2.446573 7.971326 3.758588 6.159520 4.887316 6.606884 1.418609 4.362384 5.759303 0.000000 7.002434 3.694429 7.780404 7.166502 8.026932 2.493384 6.706877 3.098252 5.338816 4.359780 5.446262 1.424554 3.180714 4.434783 2.441926 0.000000 9.283760 1.406076 9.889453 9.313024 10.412516 4.269939 9.073823 5.278098 7.659499 6.554182 7.803929 2.851249 5.407619 6.710179 2.446340 2.452074 0.000000 8.934875 2.503579 9.345645 8.875017 10.216943 3.749920 9.073375 4.979882 7.409953 6.181332 7.737168 2.466989 5.372627 6.756465 1.411891 2.829302 1.416798 0.000000 8.401498 2.389403 9.174282 8.533308 9.393167 3.769612 7.969015 4.488301 6.730931 5.762866 6.756982 2.457007 4.446581 5.650205 2.812999 1.404939 1.417316 2.447081 0.000000 11.673818 1.474829 12.181919 11.623901 12.852253 6.551408 11.496554 7.663967 10.077311 8.925713 10.230965 5.167449 7.797624 9.098129 4.315410 4.914641 2.464074 2.904365 3.739233 0.000000 13.012594 2.410710 13.590221 12.983779 14.121782 7.960321 12.668911 9.003275 11.383813 10.283309 11.450770 6.552943 9.026400 10.266768 5.806468 6.103257 3.731723 4.402640 4.790591 1.526385 0.000000 2.823969 8.233150 3.543848 2.585561 4.339780 2.697264 4.648674 2.191375 2.166753 1.095893 3.480631 4.053691 3.441658 3.912630 5.001222 4.825144 6.849178 6.335190 6.190683 9.134602 10.531439 0.000000 5.189436 6.179200 5.514285 5.031324 6.660965 1.020541 6.213256 2.074845 4.002361 2.619454 4.848969 2.081132 3.344928 4.514439 2.621195 3.340584 4.783460 4.009635 4.506095 6.890810 8.355396 2.477897 0.000000 5.711047 5.875100 6.181895 6.452033 6.541647 2.736292 4.607682 2.184671 3.865361 3.424907 3.459738 2.840528 1.093890 2.153377 3.989492 2.699738 4.700720 4.794733 3.764961 7.016782 8.189621 4.354976 3.685295 0.000000 5.021680 8.154810 5.539387 6.239928 5.266202 4.649242 2.679576 3.454924 3.402528 3.913930 2.177339 5.157284 2.159270 1.096252 6.395266 4.909238 7.065523 7.254288 5.963494 9.380256 10.452216 5.008872 5.462578 2.468373 0.000000 7.593264 4.665899 7.732977 7.455066 9.040995 2.664047 8.238625 4.012376 6.278193 4.959737 6.869315 2.178609 4.798875 6.159823 1.097010 3.438280 3.436530 2.170488 3.909920 4.967829 6.492119 4.918877 2.441911 4.567072 6.873476 0.000000 6.446894 4.551225 7.400310 6.712257 7.310628 2.747452 5.929362 2.854181 4.770815 3.998188 4.747379 2.188708 2.716813 3.767553 3.438526 1.094087 3.436881 3.922441 2.162439 5.868183 6.950958 4.593367 3.688033 2.398716 4.208575 4.350403 0.000000 9.784069 2.798873 10.081735 9.660277 11.127602 4.610404 10.043549 5.901285 8.318055 7.051207 8.698357 3.446800 6.349044 7.738132 2.164966 3.922850 2.193721 1.093773 3.448488 2.604230 4.120121 7.120343 4.700625 5.770972 8.238571 2.478383 5.015914 0.000000 8.944371 2.566473 9.838987 9.132432 9.793426 4.667131 8.253426 5.188576 7.259660 6.427010 7.141674 3.453680 4.952728 5.997666 3.907255 2.178707 2.165276 3.430461 1.094439 4.037760 4.779750 6.924476 5.467244 4.235910 6.167883 5.004168 2.501424 4.345447 0.000000 4.188508 10.450906 4.732926 5.690245 3.712909 6.269085 1.016012 4.874683 3.388532 4.590066 2.082405 7.109525 4.047672 2.655443 8.396042 6.992287 9.306635 9.409746 8.163583 11.691233 12.794969 5.529948 6.871802 4.736548 2.444071 8.734460 6.183583 10.393155 8.354427 0.000000 2.747382 11.093179 3.502650 4.266286 1.964956 6.289354 1.026072 4.898305 2.715940 4.118297 2.092086 7.367550 4.567328 3.379517 8.643936 7.452174 9.850577 9.799939 8.752291 12.292180 13.489811 4.805061 6.681342 5.507541 3.697955 8.850164 6.668046 10.759417 9.054634 1.768994 0.000000 11.601911 2.121453 12.124001 11.402175 12.851351 6.486956 11.723762 7.708527 10.109335 8.875095 10.413834 5.168904 8.039870 9.385234 4.191526 5.095839 2.745012 2.840101 4.064955 1.110168 2.188275 8.950781 6.684455 7.373723 9.783339 4.717026 6.084029 2.352299 4.496565 12.008373 12.458200 0.000000 11.672382 2.121121 12.015525 11.702116 12.886690 6.506355 11.443422 7.619216 10.053718 8.912100 10.178806 5.175820 7.710708 9.015892 4.194933 5.108893 2.750920 2.849384 4.074333 1.110100 2.188672 9.152223 6.815186 6.888027 9.273437 4.712176 6.112688 2.360896 4.511927 11.619215 12.265132 1.802050 0.000000 2.367281 12.197705 1.002118 3.010521 3.021819 6.553497 4.561486 5.624569 3.690905 4.384509 4.483318 7.959065 6.156400 5.691949 8.833760 8.706472 10.803110 10.223739 10.103974 13.080170 14.501118 4.267657 6.319519 7.177933 6.473764 8.545483 8.323990 10.932366 10.773590 5.443572 4.048949 12.979820 12.921162 0.000000 13.842486 3.383735 14.343328 13.769126 15.009040 8.719285 13.599638 9.831114 12.241406 11.096177 12.357850 7.338396 9.914882 11.186081 6.442154 7.029977 4.599704 5.033040 5.770712 2.170997 1.105239 11.291210 9.027600 9.085181 11.394891 6.994456 7.930056 4.530380 5.844173 13.745844 14.415379 2.534274 2.534329 15.239964 0.000000 13.201935 2.663041 13.762170 13.302603 14.237517 8.225162 12.592144 9.153865 11.501843 10.489119 11.432750 6.812678 9.004186 10.173922 6.187561 6.239622 4.003671 4.827953 4.893327 2.176075 1.103351 10.844114 8.720625 8.087299 10.244372 6.934421 7.014950 4.669401 4.740826 12.631117 13.459916 3.105413 2.534545 14.702493 1.792667 0.000000 13.139636 2.663301 13.855645 13.040938 14.205397 8.209336 12.845320 9.227302 11.549693 10.457407 11.640638 6.806918 9.285217 10.499966 6.184515 6.228772 3.999311 4.821795 4.885505 2.175675 1.103301 10.675304 8.618866 8.501484 10.704628 6.936779 6.990069 4.664171 4.726594 12.987204 13.634503 2.533079 3.105369 14.753027 1.792697 1.788657 0.000000 0.9267208 0.0857214 0.0816648 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= 235 235 235 235 235 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13203 NPrTT= 66918 LenC2= 10260 LenP2D= 32129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.82D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 230 231 231 231 231 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1349.37332370052 -1349.60527332344 -0.231949622920 -1349.85315072284 -0.247877399398 -1348.55749421117 1.295656511672 -1349.89245652644 -1.334962315276 -1350.01821433102 -0.125757804576 -1350.02302972624 -0.004815395221 -1350.02343976067 -0.000410034429 -1350.02353160560 -0.000091844928 -1350.02354890697 -0.000017301375 -1350.02355014970 -0.000001242728 -1350.02349309897 0.000057050727 -1350.02349359034 -0.000000491367 -1350.02349345839 0.000000131955 -1350.02349372427 -0.000000265883 -1350.02349373462 -0.000000010353 -1350.02349373540 -0.000000000784 -1350.02349373559 -0.000000000182 -1350.02349373558 0.000000000009 -1350.02349373560 -0.000000000022 -1350.02349374 20 1.346497934480e+03 -6.675316308246e+03 2.225487943491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02475008e+00 -1.22375519e+00 2.41102246e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 8 8 7 7 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 1 -0.012437600 -0.094139232 -0.011209091 -0.010531547 0.003496426 0.006215577 0.012742883 -0.061683294 -0.017747381 -0.078565465 0.140745517 -0.107185981 0.118345210 0.045237916 0.123990057 0.008605979 0.017540409 0.005253473 0.011756786 0.005868036 0.003336275 -0.015853774 -0.017393685 -0.001785498 -0.055341892 -0.039888775 0.019412040 0.002566269 0.006893980 -0.010918178 0.014796998 -0.005453326 0.016430247 0.006681036 -0.012243985 -0.009632931 -0.012269402 0.001369569 -0.008887718 0.011281190 0.006862968 0.001903623 0.002137387 -0.000890859 -0.001729030 0.010449846 -0.000462879 0.001980285 0.006005660 0.004840603 0.011368159 -0.004450159 0.000603703 -0.003744190 -0.001834030 -0.000846966 -0.002337139 0.003282095 0.004106722 0.008977489 -0.008057967 0.001363112 0.001375612 -0.000067230 0.000285294 0.000271793 -0.000558566 -0.003132697 -0.001749380 0.000286961 -0.000418506 -0.000762471 0.002367913 -0.001682423 0.004032829 0.001732802 -0.002967886 -0.003540110 0.002874651 0.000490031 0.000945704 -0.005100245 -0.000858796 -0.002954108 -0.001473659 0.001717188 0.002544466 -0.002701360 -0.008425094 0.008354851 -0.006514670 -0.001229451 -0.004652652 -0.003618614 -0.000290995 -0.004401448 -0.003867959 -0.002772292 -0.003190167 0.010816478 0.014920102 -0.016341232 -0.006152248 -0.000802414 -0.002657540 0.001060507 -0.003776278 0.001187591 0.001605738 0.003018257 -0.002153827 0.140745517 0.028737307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1350.10944778091 -1350.10945825603 -0.000010475118 -1350.10945709136 0.000001164673 -1350.10945835116 -0.000001259807 -1350.10945840247 -0.000000051309 -1350.10945840980 -0.000000007332 -1350.10945841330 -0.000000003496 -1350.10945841376 -0.000000000463 -1350.10945841378 -0.000000000020 -1350.10945841378 -0.000000000001 -1350.10945841 10 1.344510046714e+03 -6.551312766515e+03 2.165016878637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -88.318687 -18.796511 -18.787990 -18.783571 -18.783238 -14.031324 -14.019748 -9.983445 -9.963898 -9.963105 -9.961324 -9.957813 -9.951575 -9.930540 -9.926777 -9.926168 -9.911995 -9.911581 -9.909669 -9.907144 -9.895313 -7.909115 -5.928816 -5.927543 -5.926394 -0.999991 -0.963615 -0.911695 -0.899174 -0.877183 -0.860810 -0.790610 -0.770294 -0.725539 -0.709414 -0.688525 -0.683996 -0.650458 -0.643965 -0.591219 -0.581962 -0.565539 -0.556471 -0.532161 -0.504532 -0.501470 -0.490592 -0.480496 -0.476095 -0.465317 -0.443635 -0.430614 -0.428390 -0.419033 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0.566566 0.582462 0.595780 0.599308 0.603576 0.614649 0.620022 0.625133 0.634070 0.636208 0.650707 0.661220 0.670601 0.700567 0.718786 0.730562 0.747681 0.764552 0.785510 0.794250 0.815111 0.820210 0.828227 0.831401 0.844766 0.859614 0.863654 0.888840 0.905375 0.918125 0.921082 0.928953 0.937437 0.946968 0.960333 0.982600 0.995330 1.008081 1.019778 1.034204 1.037269 1.051220 1.066437 1.069280 1.074489 1.076723 1.099879 1.121714 1.154245 1.184360 1.197832 1.217741 1.272255 1.289897 1.296421 1.326400 1.361499 1.389198 1.407791 1.449849 1.476218 1.533851 1.599948 1.802720 5.019003 5.057951 5.091397 7.317963 22.262391 22.308392 22.497729 22.528881 22.534426 22.562566 22.571730 22.622490 22.624904 22.641573 22.675704 22.712164 22.762162 22.773222 31.488622 31.546047 41.360703 41.412266 41.455717 41.567655 191.552608 121.098375 29.119464 29.116174 29.118365 29.118575 22.045649 22.046188 15.956858 15.952814 15.956890 15.956973 15.959637 15.957116 15.953524 15.954597 15.954776 15.954752 15.954846 15.954817 15.954599 15.956378 18.408110 17.470679 17.476832 17.477131 2.573305 2.522775 2.768212 2.830094 1.834171 1.889654 1.634297 1.634777 1.884265 1.594025 1.706521 1.599643 1.882684 2.269448 1.509426 1.566394 1.718069 1.551011 1.614732 1.495625 1.294996 1.464846 1.642211 1.954901 1.782958 1.804515 1.031165 2.015608 1.491585 1.322773 1.479011 1.813712 1.287670 1.396695 1.232964 2.087339 1.439637 1.268697 1.357082 1.329500 1.488529 1.280656 1.427883 1.201593 1.528524 2.043898 2.043409 2.247447 1.967240 2.350589 1.578744 2.433459 1.651598 1.171495 1.643770 1.745084 3.296248 2.296336 1.716618 1.443527 2.208614 2.165759 2.563193 2.913821 1.553809 1.494707 1.784708 1.380164 1.256877 1.462976 1.583620 1.539477 1.529602 1.358598 1.501774 1.318743 1.421126 1.489246 1.454783 1.546237 1.204471 1.388338 1.536976 1.630906 1.151515 1.674753 1.433722 1.421790 1.219153 1.207275 1.827990 1.597133 1.637993 1.208185 1.307800 1.365505 1.639072 1.211453 1.521738 1.575708 1.534345 1.434421 1.563827 1.898849 1.462496 1.534701 1.473703 2.010423 1.933644 1.781685 2.242808 1.840837 1.655341 1.698236 1.869950 1.806542 2.090420 2.041907 1.744017 2.030595 2.068979 2.134602 2.256510 2.127527 2.185346 2.386922 2.109600 2.065702 1.879945 2.071836 2.093044 2.213215 2.340052 2.133278 2.104252 2.416783 2.196860 2.716912 2.404306 2.573853 2.628991 2.522803 2.574301 3.071490 2.277321 2.557666 2.110214 2.101239 2.377422 2.469305 2.565500 2.643735 2.277362 2.431217 2.610229 2.689778 2.570181 2.659164 2.576894 2.915698 2.862737 3.148253 2.996846 2.811129 2.923619 2.838202 2.849465 2.954650 2.896899 2.887191 2.857929 2.938726 2.877540 2.870695 2.810906 2.852155 2.984931 3.126217 2.477412 2.795096 2.820016 2.695653 2.886389 2.881775 2.837613 2.712630 2.738824 2.632146 2.697184 2.714967 2.863650 4.407399 2.829742 4.383978 3.494251 3.461069 3.013079 3.997877 4.816996 5.389427 13.802406 13.878058 13.874987 29.721484 57.410064 57.409328 57.404819 57.409696 57.409825 57.404205 57.408212 57.391806 57.382642 57.396017 57.398086 57.398908 57.383276 57.382388 80.071432 80.069612 105.860607 105.855093 105.852171 105.841562 495.334964 1.344510046714D+03 PT5569.800S 2017-12-17T08:39:54.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O N N 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 H 1.148084 -0.258045 -0.620947 -0.538223 -0.573100 -0.464861 -0.702559 0.428330 -0.304227 -0.454682 0.543526 0.351417 -0.351857 -0.375824 -0.437354 -0.286126 0.349956 -0.356199 -0.402523 -0.247784 -0.696645 0.273934 0.283467 0.275450 0.237268 0.236181 0.256051 0.250228 0.254917 0.309328 0.383136 0.207738 0.207573 0.398399 0.207431 0.233804 0.234739 0.00000 -14.03132 -14.01975 -9.98345 -9.96390 -9.96310 -9.96132 -9.95781 -9.95158 -9.93054 -9.92678 -9.92617 -9.91199 -9.91158 -9.90967 -9.90714 -9.89531 -7.90911 -5.92882 -5.92754 -5.92639 -0.99999 -0.96361 -0.91170 -0.89917 -0.87718 -0.86081 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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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 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|36 H 1S|2S|37 H 1S|2S 0.74108 1.22732 0.97830 1.00470 1.15944 0.55838 1.79753 1.79567 1.79653 0.20871 0.20940 0.20896 0.70955 0.67816 0.69433 0.43417 0.42521 0.39224 1.13234 0.85934 0.94477 0.90945 0.95931 1.29709 1.17085 0.15829 0.46059 0.37561 1.13267 0.85918 0.96590 0.96012 1.14462 1.03287 1.15467 0.42309 0.44763 0.44322 1.13288 0.85885 0.98417 1.01330 1.21103 0.98992 1.05587 0.48312 0.36423 0.40941 1.13284 0.85892 0.97795 1.01264 1.00801 1.21674 1.04316 0.39286 0.49700 0.39769 1.15902 0.83125 0.80718 0.76360 0.94585 1.21911 0.97523 0.12406 0.50649 0.19516 1.15903 0.83137 0.81258 0.76610 0.98281 1.13992 1.03375 0.21597 0.44407 0.30233 1.17433 0.81417 0.75950 0.30602 0.84917 0.84840 0.89038 -0.10977 0.03887 -0.08696 1.17432 0.81391 0.73545 0.64144 0.81658 0.90678 0.88223 0.04167 0.21129 0.03341 1.17429 0.81403 0.74349 0.58775 0.89221 0.83197 0.91424 0.08230 0.20912 0.25078 1.17439 0.81402 0.76613 0.31808 0.87768 0.82122 0.86990 -0.07247 0.05477 -0.16762 1.17436 0.81415 0.76089 0.32137 0.83169 0.83031 0.91750 -0.09107 0.13587 -0.15616 1.17437 0.81406 0.75442 0.53712 0.94370 0.79631 0.87879 0.14417 0.20132 0.13517 1.17433 0.81412 0.74703 0.54164 0.89472 0.83684 0.89847 0.03853 0.22885 0.19408 1.17434 0.81407 0.74385 0.57117 0.90774 0.80330 0.91502 0.09771 0.24393 0.18767 1.17434 0.81411 0.74962 0.52866 0.93314 0.79457 0.90060 0.12942 0.23887 0.10444 1.17444 0.81407 0.77341 0.30206 0.79129 0.83559 0.91134 -0.07404 0.17823 -0.04396 1.17432 0.81415 0.74693 0.52122 0.92993 0.80933 0.89645 0.08081 0.26841 0.08912 1.17435 0.81409 0.74905 0.55756 0.90644 0.79488 0.92409 0.03395 0.23774 0.17874 1.17442 0.81422 0.74740 0.60744 0.76402 0.94713 0.86905 0.03193 0.16991 0.11819 1.17422 0.81433 0.72530 0.69019 0.87871 0.93488 0.90520 0.14646 0.23350 0.18200 0.50638 0.21145 0.49705 0.20049 0.51347 0.21235 0.51330 0.25716 0.51519 0.25613 0.51539 0.22044 0.51651 0.23855 0.51184 0.23872 0.49465 0.19410 0.47107 0.16452 0.51467 0.27956 0.51473 0.27953 0.47550 0.14784 0.50771 0.28559 0.50845 0.25981 0.50840 0.25921 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 36 37 S O O O O N N 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 H 0.980334 -0.267647 -0.563974 -0.502793 -0.537817 -0.526953 -0.687927 0.515899 -0.257082 -0.500178 0.543905 0.461095 -0.379449 -0.368609 -0.458802 -0.367763 0.337583 -0.330666 -0.370892 -0.243706 -0.684795 0.282163 0.302459 0.274182 0.229538 0.228678 0.264175 0.244936 0.249444 0.311250 0.364415 0.205762 0.205739 0.376659 0.206702 0.231743 0.232390 0.00000 -1.55490345e+00 -1.27516353e+00 3.17873764e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9522 -3.2411 0.8080 5.1747 -123.6318 -141.7967 -118.9149 -12.4426 16.6305 -0.1516 4.4827 -13.6822 9.1995 -12.4426 16.6305 -0.1516 -389.0891 -51.1476 110.8862 -89.9682 -121.3901 24.4598 -20.9778 -36.1429 63.4052 -0.9240 -13463.2096 -567.8466 -1235.1324 -599.8500 827.4570 -180.6804 151.1157 755.9728 145.6969 -2755.7716 -2374.2888 -337.7981 89.1505 340.6732 -147.8159 0 -1350.1094584 3.741E-9 1.608E-5 3.3327455,-10.1723731,6.8396276,-9.2507412,12.3643348,-0.1127069 C01 [X(C14H16N2O4S1)] -1.5549035 -1.2751635 0.3178738 @ -0.000030255 0.000056591 0.000028143 -0.000026950 -0.000005951 0.000005697 0.000010571 -0.000050001 -0.000003049 0.000017973 -0.000024680 0.000023101 -0.000024227 0.000003364 -0.000031091 -0.000015221 0.000000785 -0.000021785 0.000016330 0.000005374 0.000009359 -0.000013213 -0.000006569 0.000029795 0.000018860 0.000012622 -0.000057391 0.000028510 0.000001009 0.000009228 -0.000027128 0.000002500 0.000031246 0.000010891 -0.000017110 -0.000026483 -0.000012131 0.000008557 -0.000020158 0.000032327 0.000000174 0.000000498 0.000014609 -0.000001622 0.000008795 -0.000016210 0.000012862 0.000018959 0.000021881 0.000004377 -0.000040876 -0.000019806 0.000000002 0.000020963 0.000007488 -0.000000544 0.000005670 0.000019034 0.000003731 0.000009317 0.000000375 0.000003069 0.000005014 -0.000008645 -0.000005757 -0.000003631 0.000002419 -0.000010271 0.000009030 0.000001698 0.000004840 0.000007898 -0.000004315 0.000007029 0.000003022 -0.000002441 -0.000007525 0.000004302 0.000003206 0.000002234 -0.000007256 0.000001584 -0.000007612 0.000002343 0.000001838 0.000007093 -0.000004846 -0.000006483 0.000007448 -0.000001304 0.000004307 0.000004771 -0.000009355 -0.000000394 -0.000003835 -0.000002174 -0.000002948 -0.000003157 0.000004425 -0.000002942 -0.000010239 -0.000006925 0.000000708 -0.000000371 0.000001063 -0.000000747 0.000005165 0.000001464 -0.000000553 0.000001647 -0.000003007 292.2257999999998 AuxInfo=1/0/N:21,20,15,16,13,18,19,14,10,12,8,17,11,9,7,6,3,4,5,2,1/E:(3,4)(6,7)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:37SOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s1;s8s9;s7s9;s6;s8;s11s13;s12;s12;s2;s15s17;s16s17;s2;s20;s10;s6;s13;s14;s15;s16;s18;s19;s7;s7;s20;s20;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000235574 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H16N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2257999999998 0 1 AuxInfo=1/0/N:21,20,15,16,13,18,19,14,10,12,8,17,11,9,7,6,3,4,5,2,1/E:(3,4)(6,7)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:37SOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s1;s8s9;s7s9;s6;s8;s11s13;s12;s12;s2;s15s17;s16s17;s2;s20;s10;s6;s13;s14;s15;s16;s18;s19;s7;s7;s20;s20;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6601.inp" -scrdir="/scratch/" chk=000235574-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 000235574 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 32 16 16 16 16 14 14 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 1 31.9720718 15.9949146 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 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 1.0078250 0 0 0 0 0 2 2 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 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 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| 0.000079 0.000026 0.039575 0.013023 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.263173e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1691.6764069374 250 580 250 81 81 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 37 37 37 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 0 0 292.2257999999998 AuxInfo=1/0/N:21,20,15,16,13,18,19,14,10,12,8,17,11,9,7,6,3,4,5,2,1/E:(3,4)(6,7)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:37SOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s1;s8s9;s7s9;s6;s8;s11s13;s12;s12;s2;s15s17;s16s17;s2;s20;s10;s6;s13;s14;s15;s16;s18;s19;s7;s7;s20;s20;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.638921 0.000000 1.873165 11.278130 0.000000 1.617299 10.667097 2.825579 0.000000 1.632462 11.718235 2.824913 2.803837 0.000000 5.192183 5.673054 5.668851 5.260160 6.520868 0.000000 3.174636 10.288697 3.838310 4.677972 2.824424 5.708611 0.000000 4.098486 6.642256 4.686270 4.499140 5.287998 1.411050 4.298049 0.000000 1.849781 8.995596 2.804852 2.869782 2.869835 3.728046 2.483365 2.440090 0.000000 2.760867 7.927343 3.508882 3.102627 4.094565 2.443041 3.784751 1.413487 1.409470 0.000000 2.850490 9.062522 3.591348 4.149891 3.209935 4.326568 1.382097 2.916125 1.426281 2.509302 0.000000 6.519095 4.253910 7.058214 6.578961 7.757508 1.419648 6.687585 2.540856 4.958295 3.762584 5.331703 0.000000 4.618630 6.663674 5.169035 5.393447 5.476514 2.492387 3.741180 1.430025 2.772158 2.431754 2.481547 3.100964 0.000000 4.139256 7.909294 4.732818 5.250907 4.633283 3.769108 2.455725 2.468873 2.402642 2.817794 1.433831 4.484801 1.397963 0.000000 7.624136 3.768124 7.968954 7.564909 8.966453 2.446573 7.971325 3.758588 6.159520 4.887316 6.606884 1.418608 4.362384 5.759302 0.000000 7.002434 3.694429 7.780403 7.166502 8.026931 2.493385 6.706877 3.098252 5.338816 4.359780 5.446262 1.424555 3.180714 4.434782 2.441926 0.000000 9.283759 1.406076 9.889453 9.313024 10.412516 4.269939 9.073823 5.278098 7.659499 6.554182 7.803929 2.851249 5.407619 6.710179 2.446340 2.452075 0.000000 8.934874 2.503578 9.345645 8.875018 10.216942 3.749921 9.073375 4.979882 7.409953 6.181332 7.737169 2.466989 5.372626 6.756465 1.411891 2.829303 1.416798 0.000000 8.401498 2.389403 9.174282 8.533308 9.393166 3.769613 7.969015 4.488301 6.730930 5.762866 6.756983 2.457008 4.446581 5.650205 2.812998 1.404939 1.417316 2.447081 0.000000 11.673817 1.474829 12.181919 11.623901 12.852252 6.551408 11.496554 7.663967 10.077311 8.925713 10.230966 5.167449 7.797624 9.098129 4.315409 4.914641 2.464074 2.904365 3.739234 0.000000 13.012594 2.410710 13.590221 12.983779 14.121782 7.960321 12.668911 9.003275 11.383813 10.283309 11.450770 6.552943 9.026400 10.266768 5.806468 6.103257 3.731723 4.402640 4.790592 1.526386 0.000000 2.823970 8.233150 3.543848 2.585562 4.339780 2.697263 4.648674 2.191375 2.166754 1.095893 3.480632 4.053691 3.441658 3.912630 5.001222 4.825144 6.849178 6.335190 6.190683 9.134602 10.531439 0.000000 5.189436 6.179200 5.514285 5.031324 6.660965 1.020541 6.213256 2.074846 4.002361 2.619454 4.848970 2.081132 3.344928 4.514439 2.621195 3.340584 4.783460 4.009635 4.506095 6.890810 8.355396 2.477896 0.000000 5.711047 5.875100 6.181894 6.452033 6.541647 2.736293 4.607682 2.184671 3.865361 3.424907 3.459738 2.840529 1.093890 2.153377 3.989491 2.699737 4.700719 4.794732 3.764961 7.016781 8.189621 4.354976 3.685295 0.000000 5.021679 8.154810 5.539386 6.239928 5.266201 4.649242 2.679576 3.454924 3.402527 3.913929 2.177339 5.157284 2.159270 1.096252 6.395266 4.909237 7.065523 7.254288 5.963494 9.380256 10.452216 5.008872 5.462578 2.468373 0.000000 7.593264 4.665899 7.732977 7.455066 9.040995 2.664047 8.238625 4.012376 6.278193 4.959737 6.869315 2.178608 4.798875 6.159822 1.097011 3.438281 3.436530 2.170489 3.909921 4.967829 6.492119 4.918877 2.441911 4.567072 6.873476 0.000000 6.446894 4.551225 7.400309 6.712257 7.310628 2.747452 5.929362 2.854181 4.770815 3.998188 4.747379 2.188708 2.716813 3.767553 3.438525 1.094087 3.436881 3.922441 2.162438 5.868183 6.950958 4.593367 3.688033 2.398716 4.208575 4.350403 0.000000 9.784068 2.798873 10.081734 9.660277 11.127601 4.610404 10.043549 5.901285 8.318055 7.051207 8.698357 3.446799 6.349043 7.738131 2.164966 3.922850 2.193721 1.093772 3.448488 2.604230 4.120121 7.120342 4.700624 5.770972 8.238571 2.478383 5.015914 0.000000 8.944371 2.566474 9.838987 9.132432 9.793426 4.667132 8.253426 5.188576 7.259660 6.427009 7.141674 3.453681 4.952728 5.997666 3.907255 2.178707 2.165276 3.430461 1.094438 4.037760 4.779750 6.924475 5.467244 4.235910 6.167883 5.004168 2.501423 4.345447 0.000000 4.188508 10.450907 4.732927 5.690246 3.712909 6.269085 1.016013 4.874684 3.388532 4.590066 2.082405 7.109525 4.047672 2.655443 8.396042 6.992287 9.306635 9.409746 8.163583 11.691233 12.794969 5.529949 6.871803 4.736549 2.444071 8.734460 6.183584 10.393155 8.354427 0.000000 2.747382 11.093179 3.502650 4.266286 1.964955 6.289354 1.026071 4.898305 2.715939 4.118296 2.092085 7.367550 4.567328 3.379518 8.643936 7.452174 9.850576 9.799939 8.752290 12.292180 13.489811 4.805061 6.681342 5.507542 3.697955 8.850164 6.668046 10.759416 9.054633 1.768994 0.000000 11.601911 2.121454 12.124001 11.402176 12.851351 6.486957 11.723763 7.708528 10.109335 8.875095 10.413834 5.168904 8.039870 9.385234 4.191527 5.095840 2.745013 2.840101 4.064955 1.110168 2.188275 8.950781 6.684455 7.373723 9.783340 4.717026 6.084029 2.352300 4.496565 12.008374 12.458200 0.000000 11.672381 2.121121 12.015524 11.702116 12.886689 6.506355 11.443422 7.619215 10.053717 8.912100 10.178807 5.175820 7.710708 9.015892 4.194932 5.108893 2.750920 2.849383 4.074333 1.110100 2.188672 9.152222 6.815186 6.888026 9.273437 4.712175 6.112688 2.360896 4.511927 11.619215 12.265132 1.802050 0.000000 2.367282 12.197705 1.002118 3.010521 3.021820 6.553497 4.561486 5.624569 3.690906 4.384509 4.483318 7.959065 6.156400 5.691949 8.833761 8.706473 10.803111 10.223739 10.103974 13.080170 14.501119 4.267657 6.319520 7.177934 6.473764 8.545483 8.323990 10.932366 10.773591 5.443573 4.048949 12.979821 12.921162 0.000000 13.842486 3.383735 14.343327 13.769127 15.009039 8.719286 13.599638 9.831114 12.241405 11.096177 12.357850 7.338396 9.914882 11.186081 6.442154 7.029977 4.599704 5.033040 5.770712 2.170997 1.105239 11.291210 9.027599 9.085181 11.394891 6.994456 7.930056 4.530380 5.844173 13.745844 14.415379 2.534274 2.534329 15.239964 0.000000 13.201934 2.663042 13.762170 13.302603 14.237516 8.225162 12.592144 9.153865 11.501842 10.489119 11.432750 6.812678 9.004186 10.173922 6.187561 6.239623 4.003671 4.827953 4.893327 2.176076 1.103351 10.844114 8.720625 8.087299 10.244372 6.934422 7.014950 4.669401 4.740826 12.631118 13.459915 3.105413 2.534546 14.702494 1.792667 0.000000 13.139636 2.663301 13.855646 13.040939 14.205397 8.209337 12.845321 9.227302 11.549693 10.457408 11.640639 6.806918 9.285217 10.499966 6.184515 6.228773 3.999311 4.821795 4.885505 2.175675 1.103301 10.675304 8.618867 8.501484 10.704628 6.936780 6.990070 4.664172 4.726594 12.987205 13.634503 2.533079 3.105370 14.753028 1.792698 1.788658 0.000000 C14H16N2O4S 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 0 0 292.2257999999998 AuxInfo=1/0/N:21,20,15,16,13,18,19,14,10,12,8,17,11,9,7,6,3,4,5,2,1/E:(3,4)(6,7)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:37SOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s1;s8s9;s7s9;s6;s8;s11s13;s12;s12;s2;s15s17;s16s17;s2;s20;s10;s6;s13;s14;s15;s16;s18;s19;s7;s7;s20;s20;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9267209 0.0857214 0.0816648 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= 13203 NPrTT= 66918 LenC2= 10260 LenP2D= 32129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.82D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 229 231 231 231 231 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1349.40500916709 -1349.60351394298 -0.198504775892 -1349.33082252913 0.272691413850 -1348.93710817088 0.393714358243 -1348.93700004420 0.000108126688 -1349.18812949607 -0.251129451874 -1344.34139345989 4.846736036182 -1349.02506737973 -4.683673919841 -1349.89234680214 -0.867279422412 -1349.37364241192 0.518704390222 -1349.87010238429 -0.496459972370 -1350.00283498226 -0.132732597970 -1350.07696570517 -0.074130722911 -1350.10739390748 -0.030428202313 -1350.10887622337 -0.001482315886 -1350.10931851779 -0.000442294419 -1350.10936050598 -0.000041988196 -1350.10937825827 -0.000017752287 -1350.10938828450 -0.000010026227 -1350.10938980610 -0.000001521606 -1350.10939031230 -0.000000506196 -1350.10939033486 -0.000000022562 -1350.10939033872 -0.000000003859 -1350.10939033918 -0.000000000460 -1350.10939033930 -0.000000000118 -1350.10939033932 -0.000000000023 -1350.10939033932 0.000000000006 -1350.10939034 27 1.344510586191e+03 -6.551314054030e+03 2.165017670563e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 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= 31375 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128664. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 1.23D+03 1.91D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 2.52D+02 3.02D+00. 111 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.12D+00 1.99D-01. 111 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 8.23D-04 3.13D-03. 87 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 2.23D-07 3.77D-05. 17 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 2.29D-11 6.22D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 3.99D-15 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 551 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.443 3.843 200.144 -5.811 -7.093 126.058 684.313 23.592 492.805 -19.935 -17.802 267.734 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2977.100S 2017-12-17T08:52:33.000+01:00 -88.31868 -18.79650 -18.78798 -18.78356 -18.78323 -14.03132 -14.01974 -9.98343 -9.96389 -9.96309 -9.96132 -9.95782 -9.95157 -9.93053 -9.92676 -9.92615 -9.91199 -9.91158 -9.90966 -9.90713 -9.89531 -7.90911 -5.92881 -5.92753 -5.92639 -0.99999 -0.96361 -0.91169 -0.89917 -0.87718 -0.86081 -0.79061 -0.77029 -0.72553 -0.70941 -0.68852 -0.68399 -0.65046 -0.64396 -0.59122 -0.58196 -0.56554 -0.55647 -0.53216 -0.50453 -0.50146 -0.49059 -0.48049 -0.47609 -0.46531 -0.44363 -0.43062 -0.42838 -0.41903 -0.40801 -0.40471 -0.40101 -0.38319 -0.38060 -0.37212 -0.36604 -0.36389 -0.35627 -0.35244 -0.34203 -0.33642 -0.33436 -0.31813 -0.31397 -0.28666 -0.28104 -0.28012 -0.27430 -0.26626 -0.25857 -0.25144 -0.24556 -0.24193 -0.23161 -0.19917 -0.15972 -0.11894 -0.08046 -0.04573 -0.04332 -0.03576 -0.01089 0.00056 0.00907 0.04989 0.05281 0.05647 0.06665 0.08043 0.08775 0.09152 0.10291 0.10479 0.10769 0.13097 0.14114 0.14550 0.14695 0.15156 0.15749 0.16029 0.16148 0.17384 0.17818 0.18167 0.18310 0.19093 0.20061 0.22019 0.22275 0.23616 0.24661 0.25220 0.25966 0.26517 0.26739 0.27088 0.28422 0.29077 0.29822 0.30652 0.30690 0.31630 0.31921 0.32851 0.33196 0.33461 0.34543 0.35649 0.35777 0.36354 0.36689 0.37111 0.38111 0.38146 0.38906 0.39356 0.40093 0.40658 0.41078 0.41391 0.42376 0.42675 0.43304 0.44157 0.44542 0.45773 0.45818 0.46998 0.48232 0.49551 0.51138 0.51930 0.53202 0.54074 0.55019 0.56660 0.58245 0.59578 0.59932 0.60358 0.61465 0.62002 0.62514 0.63407 0.63622 0.65071 0.66121 0.67061 0.70055 0.71880 0.73056 0.74768 0.76455 0.78552 0.79427 0.81513 0.82022 0.82824 0.83140 0.84476 0.85963 0.86365 0.88885 0.90541 0.91813 0.92110 0.92899 0.93746 0.94699 0.96036 0.98263 0.99532 1.00809 1.01979 1.03421 1.03729 1.05123 1.06644 1.06930 1.07449 1.07672 1.09989 1.12173 1.15427 1.18435 1.19787 1.21775 1.27226 1.28989 1.29645 1.32641 1.36151 1.38921 1.40781 1.44986 1.47622 1.53385 1.59999 1.80271 5.01900 5.05796 5.09141 7.31797 22.26240 22.30840 22.49773 22.52889 22.53444 22.56258 22.57173 22.62249 22.62491 22.64159 22.67572 22.71217 22.76218 22.77323 31.48863 31.54605 41.36072 41.41228 41.45573 41.56766 191.55262 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 36 37 S O O O O N N 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 H 0.980542 -0.267659 -0.564042 -0.502813 -0.537896 -0.526912 -0.687988 0.516083 -0.257160 -0.500147 0.543976 0.461003 -0.379535 -0.368677 -0.458769 -0.367713 0.337700 -0.330693 -0.370933 -0.243743 -0.684817 0.282155 0.302454 0.274171 0.229556 0.228659 0.264140 0.244926 0.249442 0.311251 0.364409 0.205768 0.205758 0.376649 0.206712 0.231751 0.232395 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 S O O O O N N C C C C C C C C C C C C C C 0.980542 -0.267659 -0.187393 -0.502813 -0.537896 -0.224458 -0.012328 0.516083 -0.257160 -0.217992 0.543976 0.461003 -0.105364 -0.139121 -0.230110 -0.103573 0.337700 -0.085767 -0.121491 0.167783 -0.013959 0.00000 -1.60317863e+00 5.03129250e-01 1.14986272e+00 4.12443438e+02 3.84270870e+00 2.00144496e+02 -5.81063595e+00 -7.09324487e+00 1.26058270e+02 -8.4885 -3.6671 -1.1704 -0.0020 -0.0020 0.0004 16.8298 29.2295 33.6473 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7630 29.2201 33.3264 56.9347 64.6430 104.1957 111.3565 120.3797 123.8514 155.2497 165.8161 169.5902 213.3062 222.9261 241.2687 263.6911 273.7505 293.9582 314.0401 326.7780 342.8080 350.7436 361.1594 399.5144 406.8914 414.2394 424.4608 439.7509 443.9892 480.8854 510.9247 525.5575 536.7959 569.2194 611.4010 635.9325 660.6196 676.5098 706.6683 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