Gaussian 09 GINC-KIMIK2031 CBGUSER 000214609 EM64L-G09RevD.01 25-Nov-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 224.1948999999999 0 1 AuxInfo=1/0/N:9,12,16,6,7,8,10,11,15,13,14,5,4,3,2,1/E:(5,6)(7,8)/CRV:3.3,9.3,10.3,11.3,12.2,14.1/rA:32SOO1NN2CCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s2s7;s2s8;s9;s3s12;s1s5s13;s1;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3001.inp" -scrdir="/scratch/" chk=000214609.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 000214609 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 32 16 16 14 14 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 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 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 2 2 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 (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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 15 15 16 14 15 10 11 13 6 7 8 14 16 9 17 18 10 19 20 11 21 22 12 23 24 25 26 27 28 13 29 30 14 16 31 32 1.7531 1.7236 1.4429 1.4419 1.2115 1.5011 1.5004 1.5014 1.3199 1.4027 1.5375 1.1119 1.1129 1.5363 1.1111 1.1122 1.5373 1.1106 1.1111 1.5301 1.1115 1.1079 1.1042 1.1038 1.1037 1.1044 1.4994 1.1205 1.1116 1.4935 1.3737 1.0773 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 10 6 6 7 14 4 4 4 9 9 17 4 4 4 10 10 19 4 4 4 11 11 21 6 6 6 12 12 23 2 2 2 7 7 25 2 2 2 8 8 27 9 9 9 13 13 29 3 3 12 1 1 5 1 1 16 5 5 15 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 15 11 7 8 8 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 12 14 14 5 13 13 16 31 31 15 32 32 90.325 112.2454 111.2783 110.382 109.64 111.1341 110.5972 112.9696 108.0606 109.3516 109.2196 106.4987 108.6783 112.945 108.2799 109.8045 109.8326 107.2587 108.534 108.4359 113.0117 109.6599 109.716 107.4399 111.8944 110.5058 109.2967 109.4749 110.0298 105.4396 110.5772 108.9371 102.3967 111.7998 112.2823 110.4212 110.6211 102.4356 108.9708 112.2486 111.7047 110.4487 112.3209 109.6021 111.1745 109.0416 110.7435 103.5779 125.4294 118.3183 116.245 113.4751 118.399 128.1247 109.7791 122.4366 127.7843 115.2861 117.8488 126.8651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 11 11 11 10 10 10 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 16 16 14 14 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 9 9 29 29 30 30 3 3 12 12 1 1 31 31 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 15 15 10 10 10 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 14 14 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 5 13 16 31 7 25 26 8 27 28 9 17 18 9 17 18 10 19 20 10 19 20 11 21 22 11 21 22 1 13 15 32 12 23 24 12 23 24 12 23 24 2 25 26 2 25 26 2 25 26 2 27 28 2 27 28 2 27 28 13 29 30 13 29 30 13 29 30 3 14 3 14 3 14 1 5 1 5 5 32 5 32 -0.2445 -179.8676 0.2153 -179.8296 58.3909 -64.8512 178.2058 -58.4904 -178.3082 64.6839 71.9281 -51.0124 -168.5705 -166.1012 70.9582 -46.5998 -178.4175 59.4763 -59.1531 59.1825 -62.9237 178.4469 177.8998 58.8353 -60.1648 -59.1683 -178.2328 62.7671 0.1976 179.7762 -0.0271 179.9551 62.8869 -59.3839 -174.9848 -172.0942 65.635 -49.9659 -55.9135 -178.1844 66.2147 -57.971 63.5963 -171.6525 66.0245 -172.4081 -47.6569 -176.2588 -54.6914 70.0597 58.0751 171.8113 -63.5007 176.367 -69.8968 54.7912 -65.8511 47.8852 172.5731 -168.2246 -46.8529 67.051 -45.3666 76.0051 -170.091 70.0677 -168.5607 -54.6567 11.5163 -169.4856 -110.1757 68.8224 136.4779 -44.524 5.2673 -174.2932 -173.8053 6.6341 -0.1547 179.8649 179.8933 -0.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 192 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 32 32 32 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= 8778 NPrTT= 43748 LenC2= 7640 LenP2D= 24642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.80D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00220 0.00400 0.00493 0.00583 0.00733 0.00844 0.01138 0.01425 0.01717 0.01978 0.02175 0.02268 0.03089 0.03275 0.03690 0.03976 0.04264 0.04684 0.04823 0.04868 0.04973 0.05057 0.05261 0.05383 0.05457 0.05656 0.06204 0.06271 0.08164 0.08679 0.08842 0.08926 0.09100 0.09209 0.09380 0.10848 0.11619 0.11742 0.12089 0.12748 0.13156 0.13255 0.14523 0.15545 0.15757 0.16115 0.17627 0.18935 0.21473 0.22068 0.22196 0.22907 0.23761 0.23807 0.24970 0.25453 0.27602 0.27726 0.28958 0.29066 0.29438 0.29838 0.31516 0.31768 0.32025 0.32211 0.32315 0.32390 0.32413 0.32475 0.32484 0.32510 0.32657 0.32856 0.32943 0.33144 0.33206 0.33268 0.33276 0.33456 0.34854 0.35250 0.36659 0.38179 0.38591 0.45909 0.49154 0.58589 0.88590 RFO step: Lambda=-5.40741890D-08. 1 2 0.00088441 0.00000065 0.00000040 0.00000012 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 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 D81 D82 3.48796 3.36880 2.78336 2.78155 2.39761 2.80353 2.81056 2.80873 2.51524 2.63160 2.91957 2.11487 2.09371 2.90449 2.11476 2.08761 2.90490 2.09155 2.11495 2.91666 2.08822 2.09165 2.10078 2.08314 2.08368 2.10092 2.86848 2.10646 2.08573 2.80776 2.63063 2.05642 2.06065 1.51453 1.91011 1.98072 1.96965 1.92503 1.95539 1.96294 1.94748 1.87153 1.90587 1.90658 1.86633 1.92031 1.93650 1.91202 1.90744 1.90098 1.88593 1.92016 1.90055 1.94646 1.91032 1.90150 1.88428 1.94351 1.93547 1.89741 1.90200 1.92679 1.85683 1.94496 1.91366 1.84161 1.91071 1.93904 1.91277 1.94031 1.84277 1.91466 1.94019 1.91042 1.91452 1.98057 1.86492 1.96863 1.87387 1.91665 1.85129 2.15036 2.08795 2.04437 1.99015 2.07559 2.21745 1.94759 2.10288 2.23271 2.01712 2.08182 2.18425 -0.00264 3.13990 0.00203 -3.14154 1.01113 -1.10709 3.11755 -1.01488 -3.12082 1.10060 1.22657 -0.92213 -2.96037 -2.85036 1.28412 -0.75412 -3.06261 1.10755 -0.97325 0.99098 -1.12205 3.08034 3.05026 0.95665 -1.12091 -0.99725 -3.09085 1.11477 0.00251 -3.14013 -0.00088 -3.14151 0.98508 -1.13607 3.11158 -3.12628 1.03576 -0.99977 -1.09077 3.07127 1.03574 -1.00628 1.11365 -3.05458 1.12407 -3.03918 -0.92422 -3.10234 -0.98241 1.13255 1.01722 3.06473 -1.10075 3.10489 -1.13078 0.98693 -1.12156 0.92596 3.04366 -2.75066 -0.68880 1.33876 -0.61015 1.45171 -2.80391 1.42315 -2.79818 -0.77061 0.53326 -2.64273 -1.52341 1.58378 2.75445 -0.42155 0.04038 -3.10013 -3.06809 0.07458 -0.00119 3.13938 -3.14062 -0.00005 -0.00002 -0.00005 0.00001 0.00001 -0.00005 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00010 0.00001 0.00004 0.00005 0.00003 -0.00009 -0.00008 -0.00010 -0.00008 -0.00008 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00008 0.00004 0.00003 -0.00011 -0.00003 -0.00003 0.00000 -0.00002 0.00006 0.00011 0.00016 0.00007 0.00008 -0.00004 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-0.00100 -0.00126 0.00028 0.00034 0.00020 0.00025 0.00018 0.00024 0.00003 -0.00011 -0.00002 -0.00017 0.00009 0.00009 0.00010 0.00010 3.48781 3.36871 2.78340 2.78160 2.39760 2.80340 2.81043 2.80858 2.51517 2.63152 2.91958 2.11486 2.09373 2.90450 2.11474 2.08763 2.90495 2.09157 2.11492 2.91661 2.08823 2.09167 2.10073 2.08315 2.08368 2.10087 2.86831 2.10648 2.08579 2.80772 2.63068 2.05641 2.06064 1.51452 1.91026 1.98085 1.96987 1.92524 1.95539 1.96300 1.94771 1.87153 1.90572 1.90649 1.86627 1.92033 1.93661 1.91197 1.90739 1.90107 1.88582 1.92018 1.90055 1.94662 1.91035 1.90141 1.88417 1.94351 1.93543 1.89744 1.90193 1.92688 1.85683 1.94485 1.91369 1.84147 1.91081 1.93908 1.91285 1.94020 1.84264 1.91469 1.94025 1.91048 1.91461 1.98062 1.86487 1.96847 1.87403 1.91676 1.85118 2.15034 2.08791 2.04443 1.99019 2.07539 2.21760 1.94760 2.10264 2.23294 2.01707 2.08178 2.18433 -0.00252 3.13989 0.00192 3.14152 1.01117 -1.10712 3.11748 -1.01490 -3.12078 1.10060 1.22636 -0.92237 -2.96066 -2.84998 1.28448 -0.75382 -3.06211 1.10803 -0.97267 0.99089 -1.12215 3.08033 3.04983 0.95618 -1.12134 -0.99714 -3.09079 1.11487 0.00241 -3.14008 -0.00087 -3.14150 0.98436 -1.13667 3.11100 -3.12676 1.03540 -1.00012 -1.09146 3.07070 1.03518 -1.00612 1.11384 -3.05420 1.12434 -3.03889 -0.92373 -3.10219 -0.98223 1.13293 1.01703 3.06436 -1.10093 3.10474 -1.13112 0.98678 -1.12188 0.92544 3.04334 -2.75177 -0.68971 1.33760 -0.61136 1.45070 -2.80518 1.42194 -2.79918 -0.77187 0.53354 -2.64240 -1.52321 1.58403 2.75463 -0.42131 0.04042 -3.10024 -3.06811 0.07442 -0.00110 3.13947 -3.14052 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000012 0.004330 0.000885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.045531e-07 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 15 15 16 14 15 10 11 13 6 7 8 14 16 9 17 18 10 19 20 11 21 22 12 23 24 25 26 27 28 13 29 30 14 16 31 32 1.8457 1.7827 1.4729 1.4719 1.2688 1.4836 1.4873 1.4863 1.331 1.3926 1.545 1.1191 1.1079 1.537 1.1191 1.1047 1.5372 1.1068 1.1192 1.5434 1.105 1.1069 1.1117 1.1024 1.1026 1.1118 1.5179 1.1147 1.1037 1.4858 1.3921 1.0882 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 10 6 6 7 14 4 4 4 9 9 17 4 4 4 10 10 19 4 4 4 11 11 21 6 6 6 12 12 23 2 2 2 7 7 25 2 2 2 8 8 27 9 9 9 13 13 29 3 3 12 1 1 5 1 1 16 5 5 15 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 15 11 7 8 8 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 12 14 14 5 13 13 16 31 31 15 32 32 86.7761 109.4411 113.4866 112.8524 110.2958 112.0354 112.468 111.5824 107.2306 109.1982 109.2393 106.9329 110.0259 110.9533 109.5508 109.2883 108.9183 108.0559 110.0173 108.8936 111.5242 109.453 108.9481 107.9613 111.355 110.8943 108.7136 108.9765 110.3968 106.3887 111.4381 109.6444 105.5166 109.4755 111.0985 109.5936 111.1713 105.5831 109.702 111.1645 109.4592 109.6939 113.4781 106.8518 112.7944 107.3649 109.8158 106.0713 123.2064 119.6305 117.134 114.0272 118.9223 127.0505 111.5888 120.486 127.925 115.5722 119.2796 125.1481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 11 11 11 10 10 10 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 16 16 14 14 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 9 9 29 29 30 30 3 3 12 12 1 1 31 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 15 15 15 14 14 15 15 10 10 10 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 14 14 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 5 13 16 31 7 25 26 8 27 28 9 17 18 9 17 18 10 19 20 10 19 20 11 21 22 11 21 22 1 13 15 32 12 23 24 12 23 24 12 23 24 2 25 26 2 25 26 2 25 26 2 27 28 2 27 28 2 27 28 13 29 30 13 29 30 13 29 30 3 14 3 14 3 14 1 5 1 5 5 32 5 -0.1514 179.9028 0.1163 180.0029 57.9335 -63.4313 178.6223 -58.1484 -178.81 63.0598 70.2775 -52.834 -169.6168 -163.3136 73.5749 -43.208 -175.4744 63.4581 -55.763 56.7789 -64.2886 176.4903 174.7669 54.812 -64.2236 -57.138 -177.0928 63.8715 0.1435 -179.9159 -0.0505 -179.9955 56.4406 -65.0923 178.2804 -179.1226 59.3445 -57.2828 -62.4963 175.9708 59.3435 -57.6557 63.8074 -175.0143 64.4047 -174.1322 -52.9539 -177.7508 -56.2877 64.8906 58.2823 175.5961 -63.0681 177.8973 -64.7889 56.5469 -64.2604 53.0533 174.3891 -157.6014 -39.4656 76.7055 -34.959 83.1768 -160.6521 81.5403 -160.3239 -44.1528 30.5538 -151.4175 -87.2848 90.7439 157.8182 -24.1531 2.3138 -177.6242 -175.7888 4.2733 -0.0679 179.8734 -179.944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1948999999999 AuxInfo=1/0/N:9,12,16,6,7,8,10,11,15,13,14,5,4,3,2,1/E:(5,6)(7,8)/CRV:3.3,9.3,10.3,11.3,12.2,14.1/rA:32SOO1NN2CCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s2s7;s2s8;s9;s3s12;s1s5s13;s1;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.967192 0.000000 2.943052 7.076087 0.000000 6.900410 2.859789 4.796450 0.000000 2.580483 7.836415 3.568076 5.642264 0.000000 6.640753 4.264209 4.316934 1.501125 5.420278 0.000000 7.262564 2.449513 4.932394 1.500354 6.479319 2.477719 0.000000 8.201933 2.450290 6.253511 1.501382 6.651738 2.465237 2.453458 0.000000 5.304705 5.236112 2.825609 2.498254 4.484132 1.537528 3.076948 3.816213 0.000000 7.868068 1.442852 5.896702 2.467297 7.065806 3.818581 1.536276 2.871222 4.418349 0.000000 8.721586 1.441911 7.013259 2.466767 7.219100 3.810317 2.869118 1.537343 4.948872 2.395026 0.000000 4.153623 5.634220 2.412907 3.020155 2.990301 2.541627 3.821682 4.271641 1.530132 4.815913 5.170830 0.000000 2.791842 6.693362 1.211498 4.296329 2.531106 3.870180 4.761634 5.653379 2.516411 5.662670 6.412428 1.499427 0.000000 1.753104 7.625848 2.326979 5.376554 1.319870 5.081512 5.969981 6.601767 3.878072 6.663775 7.220901 2.541521 1.493485 0.000000 1.723568 9.685242 4.436107 7.684106 2.345429 7.500780 8.266119 8.810499 6.341851 8.744751 9.247663 4.964772 3.916865 2.465428 0.000000 2.541708 9.028488 4.551029 6.986310 1.402747 6.821173 7.773038 7.963940 5.854621 8.246513 8.420965 4.373496 3.703558 2.246072 1.373734 0.000000 7.474657 4.526724 4.922734 2.189146 6.425064 1.111886 2.711021 2.851320 2.175605 4.156557 4.247359 3.492869 4.683052 5.994513 8.444103 7.825552 0.000000 6.873282 4.794241 4.855266 2.127875 5.296831 1.112927 3.418948 2.581929 2.174670 4.589453 4.019530 2.751499 4.199373 5.203250 7.520857 6.682275 1.782625 0.000000 8.125728 2.761449 5.587222 2.187573 7.404908 2.773370 1.111125 2.770179 3.542519 2.179780 3.322206 4.589419 5.540143 6.847596 9.207372 8.731093 2.540213 3.724889 0.000000 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2.679355 8.004950 3.630872 5.767767 0.000000 6.746772 4.320599 4.299751 1.483567 5.443958 0.000000 7.225022 2.487280 4.531930 1.487286 6.542585 2.484294 0.000000 8.261003 2.482733 6.020532 1.486315 6.783776 2.474429 2.440226 0.000000 5.399991 5.307816 2.922065 2.517898 4.415943 1.544970 3.113855 3.832685 0.000000 7.755232 1.472888 5.344572 2.477897 7.158992 3.826166 1.536988 2.866977 4.444338 0.000000 8.709262 1.471935 6.632603 2.477159 7.370764 3.819560 2.870242 1.537208 4.965140 2.403992 0.000000 4.268167 5.573549 2.454249 2.986157 2.995323 2.550636 3.738450 4.229009 1.543428 4.692435 5.082133 0.000000 2.875236 6.503394 1.268761 4.210295 2.522357 3.880908 4.577628 5.558602 2.559892 5.392853 6.230813 1.517934 0.000000 1.845747 7.605809 2.383569 5.405516 1.331005 5.105471 5.913037 6.622585 3.865067 6.570105 7.200665 2.562996 1.485803 0.000000 1.782694 9.796882 4.536274 7.796855 2.355993 7.549020 8.310961 8.915248 6.334035 8.789727 9.348538 5.004396 3.944644 2.492928 0.000000 2.634778 9.231170 4.626311 7.122695 1.392581 6.836511 7.856215 8.106862 5.780721 8.376038 8.601622 4.374119 3.699904 2.258688 1.392070 0.000000 7.570918 4.597900 4.929746 2.162155 6.423459 1.119143 2.723690 2.875049 2.185534 4.177254 4.277620 3.513858 4.707892 6.008713 8.472015 7.811635 0.000000 7.050598 4.821818 4.952553 2.098166 5.355580 1.107943 3.406142 2.567132 2.177741 4.574713 3.997915 2.807655 4.285787 5.287103 7.608291 6.723461 1.789495 0.000000 8.120894 2.778851 5.277007 2.157488 7.467354 2.795861 1.119080 2.746995 3.606075 2.179677 3.313311 4.550578 5.418698 6.817704 9.261111 8.807594 2.568281 3.723626 0.000000 6.418721 3.428828 3.599524 2.128866 6.074928 2.708330 1.104716 3.398962 2.744841 2.164195 3.855374 3.341075 3.867509 5.266428 7.655237 7.350454 2.994741 3.745572 1.799746 0.000000 8.301029 3.431776 6.332302 2.121206 6.509551 2.678845 3.395968 1.106801 4.011637 3.856768 2.172844 4.225504 5.666030 6.561680 8.748504 7.800996 3.217508 2.293221 3.759337 4.229174 0.000000 9.112959 2.767349 6.675855 2.163868 7.698835 2.798435 2.751800 1.119182 4.286968 3.306338 2.175512 4.992815 6.323073 7.483380 9.844338 9.051413 2.750318 2.938194 2.584518 3.769350 1.800431 0.000000 5.354942 5.279009 2.480581 2.834329 4.918825 2.196773 2.863397 4.268633 1.105039 4.199722 5.243813 2.170830 2.633105 4.094346 6.554992 6.221632 2.528407 3.102212 3.288056 2.168730 4.688948 4.637261 0.000000 5.621095 6.298089 3.371120 3.455151 4.598660 2.170105 4.092739 4.620373 1.106853 5.494389 5.890495 2.190451 3.001756 4.132717 6.477328 5.906830 2.482466 2.491175 4.406470 3.726724 4.661183 4.939449 1.771001 0.000000 7.048477 2.122773 4.951072 2.756778 6.491630 4.111939 2.176583 3.283554 4.489148 1.111686 2.679957 4.365728 4.918707 5.935901 8.007311 7.624653 4.704722 4.775274 3.098821 2.471560 4.077965 3.997601 4.301802 5.590496 0.000000 8.253213 2.062349 5.762950 3.441298 7.957312 4.660459 2.190278 3.848735 5.162939 1.102351 3.331633 5.508093 6.025430 7.242083 9.424193 9.138872 4.849213 5.509370 2.484035 2.547709 4.889159 4.091644 4.714659 6.181826 1.809126 0.000000 9.745129 2.062617 7.720237 3.441604 8.280344 4.652637 3.855009 2.191516 5.920287 3.332730 1.102635 6.070802 7.277622 8.202967 10.301773 9.489152 4.998834 4.680364 4.103999 4.890504 2.557397 2.480618 6.253672 6.778210 3.666463 4.113136 0.000000 8.108496 2.122729 6.348610 2.749861 6.725076 4.099204 3.278949 2.176619 5.012537 2.677459 1.111758 4.786708 5.842785 6.639743 8.628445 7.873264 4.790853 4.202823 3.997234 4.066894 2.482505 3.096014 5.346002 5.984271 2.470712 3.665063 1.810533 0.000000 4.683092 4.700210 2.937889 2.440119 3.395505 2.596006 3.208736 3.592218 2.149932 3.879490 4.192958 1.114692 2.134631 3.051046 5.370908 4.720048 3.659871 2.884451 4.178602 2.983514 3.657000 4.503053 2.630568 3.061331 3.421668 4.769080 5.202757 3.776277 0.000000 4.465236 6.211665 3.307391 3.566839 2.561366 2.975178 4.588452 4.560671 2.218181 5.514292 5.486993 1.103719 2.158290 2.631446 4.819784 3.935369 3.954377 2.806912 5.360509 4.344267 4.281832 5.344256 3.092645 2.480190 5.166460 6.415576 6.375149 5.129726 1.772545 0.000000 2.516065 10.790569 5.482139 8.865978 3.399669 8.636339 9.347507 9.975551 7.408352 9.773119 10.360193 6.090632 4.992622 3.564962 1.088211 2.232538 9.554245 8.691364 10.305709 8.669907 9.802445 10.917229 7.595205 7.527706 8.954006 10.373992 11.305112 9.603824 6.436160 5.897258 0.000000 3.695729 9.803241 5.647579 7.716693 2.147954 7.426030 8.579852 8.562691 6.499952 9.068564 9.045827 5.089341 4.637483 3.264308 2.207876 1.090448 8.422296 7.166611 9.533379 8.170434 8.132205 9.523497 7.058120 6.582114 8.306468 9.893712 9.856446 8.275695 5.382335 4.471129 2.688885 0.000000 1.0257576 0.1724592 0.1712068 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 43748 LenC2= 7636 LenP2D= 24626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.98D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1085.42494731672 -1085.37065219958 0.054295117141 -1085.67669167398 -0.306039474402 -1085.69937123923 -0.022679565246 -1085.74338478400 -0.044013544767 -1085.74631459933 -0.002929815338 -1085.74692581866 -0.000611219327 -1085.74695388557 -0.000028066911 -1085.74695633211 -0.000002446542 -1085.74699774475 -0.000041412641 -1085.74699768073 0.000000064027 -1085.74699787836 -0.000000197635 -1085.74699805184 -0.000000173477 -1085.74699806807 -0.000000016226 -1085.74699806913 -0.000000001060 -1085.74699806924 -0.000000000114 -1085.74699806926 -0.000000000017 -1085.74699807 17 1.082069290460e+03 -4.909486195037e+03 1.561922226514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.22241422e-01 3.36537104e-01 -7.50406283e-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 16 8 8 7 7 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 -0.019785829 -0.026846527 0.046912035 0.018200979 0.001989777 0.006525165 -0.002803116 -0.054833308 0.059100702 0.009438177 -0.013544073 -0.006836743 -0.000791327 0.014268332 -0.015692081 -0.005025714 0.007175350 0.000139630 -0.012816582 0.006287930 0.003565478 -0.009171830 0.009600688 -0.001192839 0.001642868 -0.005662154 0.003026561 0.003046946 -0.005995774 0.007683280 0.007643630 -0.000405180 -0.007551702 0.010462934 0.005453202 -0.007814149 -0.003572952 0.052604369 -0.053390990 0.014769544 -0.001539397 -0.009037384 -0.008616970 0.010786523 -0.006702028 0.017128077 0.004492509 -0.018370288 0.004355615 -0.001042336 0.001815536 0.000903752 0.001028992 0.003046231 0.003414314 -0.001708763 -0.003129399 0.004296429 0.002389186 -0.001017514 0.000177584 -0.000399520 0.002176077 0.002066953 -0.003329731 0.002140118 -0.001079300 -0.000167632 -0.004353670 0.000168537 0.000368441 -0.000109095 -0.006503974 -0.000205450 0.001555218 -0.006673100 -0.002360869 0.002811147 -0.003717087 0.001373587 -0.006400375 -0.004788388 0.001848514 -0.004221602 -0.001962496 -0.005162903 0.000426736 -0.002374753 -0.000059737 0.003402075 -0.005939241 0.001605669 0.002461442 -0.002093682 0.001990284 -0.000967574 0.059100702 0.014126024 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1085.76198574882 -1085.76201477186 -0.000029023033 -1085.76201072382 0.000004048032 -1085.76201521665 -0.000004492830 -1085.76201532993 -0.000000113278 -1085.76201534751 -0.000000017581 -1085.76201535036 -0.000000002845 -1085.76201535037 -0.000000000013 -1085.76201535038 -0.000000000010 -1085.76201535 9 1.081427143244e+03 -4.893726407036e+03 1.554477959590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.64305 0.88479 0.90332 0.90769 0.08413 0.15457 0.18260 1.17464 0.81379 0.79179 0.33909 0.88620 0.73183 0.84129 -0.00557 0.09638 0.04826 1.17457 0.81378 0.76212 0.68642 0.86492 0.84766 0.81853 0.04546 0.19032 0.15934 1.17447 0.81416 0.76524 0.60181 0.93188 0.80912 0.85095 0.22953 0.23506 0.08265 1.17443 0.81421 0.77345 0.41466 0.82473 0.83858 0.92572 0.11235 0.18919 0.13431 0.51198 0.28793 0.51573 0.28284 0.50939 0.29574 0.51411 0.25669 0.51377 0.27616 0.50941 0.29633 0.51146 0.24371 0.51280 0.26899 0.51202 0.29594 0.51562 0.26741 0.51579 0.26999 0.51210 0.29642 0.49461 0.23746 0.50890 0.22760 0.50465 0.22051 0.51060 0.22382 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 S O O N N 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 0.343160 -0.246034 -0.208810 -0.109594 -0.004541 -0.343729 -0.343130 -0.337915 -0.438718 -0.321970 -0.316824 -0.474114 0.282290 -0.363098 -0.494876 -0.201638 0.200082 0.201430 0.194874 0.229195 0.210078 0.194264 0.244826 0.218211 0.192043 0.216976 0.214218 0.191476 0.267938 0.263509 0.274838 0.265582 0.00000 -7.95809109e-01 2.59823700e-01 -1.04623161e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0227 0.6604 -2.6593 3.4058 -95.6093 -101.8184 -103.8526 -13.1253 -3.1447 0.7973 4.8175 -1.3916 -3.4259 -13.1253 -3.1447 0.7973 -148.2428 -23.8718 -45.5543 9.6316 20.9540 -54.4226 33.3059 -1.7541 -24.9868 -12.8209 -6703.9386 -777.7772 -776.2822 -240.2994 -135.5918 151.8569 -8.5804 116.0303 -1.4994 -1242.5797 -1270.7589 -262.6988 -87.4661 28.8541 27.7698 0 -1085.7620154 6.827E-9 2.484E-5 3.5817002,-1.034654,-2.5470462,-9.7583344,-2.3380006,0.5927719 C01 [X(C11H16N2O2S1)] -0.7958091 0.2598237 -1.0462316 @ -0.000001188 0.000010875 -0.000036551 -0.000003000 -0.000016896 0.000009237 -0.000009093 0.000007030 -0.000059990 0.000034387 -0.000020616 -0.000014436 -0.000014285 -0.000003763 0.000036110 0.000040678 0.000048413 0.000047367 -0.000014802 0.000011296 -0.000038961 -0.000045584 -0.000012876 0.000040625 -0.000005016 0.000003389 -0.000055760 -0.000036650 0.000003908 0.000038117 -0.000000114 0.000048894 -0.000003401 -0.000035696 -0.000007513 0.000066042 0.000045771 -0.000043282 0.000039524 -0.000034493 0.000016820 -0.000067230 0.000010570 -0.000045996 0.000035395 0.000016487 0.000009013 -0.000030396 -0.000012974 -0.000002427 -0.000021463 -0.000001335 0.000015308 -0.000010743 -0.000001806 -0.000003266 0.000004904 -0.000004464 -0.000017406 -0.000012265 0.000003085 0.000013436 0.000002179 0.000008529 0.000028077 -0.000005702 0.000009389 0.000003673 -0.000011753 0.000007300 -0.000005299 -0.000020377 0.000002858 -0.000019443 0.000013806 0.000007073 -0.000015066 0.000004111 0.000007191 0.000009546 0.000032805 0.000002065 -0.000002900 0.000021187 0.000005439 0.000001957 0.000005516 0.000011669 0.000010098 -0.000025530 -0.000005120 -0.000026343 0.000015822 0.000013127 0.000001359 0.000001811 224.1948999999999 AuxInfo=1/0/N:9,12,16,6,7,8,10,11,15,13,14,5,4,3,2,1/E:(5,6)(7,8)/CRV:3.3,9.3,10.3,11.3,12.2,14.1/rA:32SOO1NN2CCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s2s7;s2s8;s9;s3s12;s1s5s13;s1;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000214609 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H16N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.1948999999999 0 1 AuxInfo=1/0/N:9,12,16,6,7,8,10,11,15,13,14,5,4,3,2,1/E:(5,6)(7,8)/CRV:3.3,9.3,10.3,11.3,12.2,14.1/rA:32SOO1NN2CCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s2s7;s2s8;s9;s3s12;s1s5s13;s1;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8237.inp" -scrdir="/scratch/" chk=000214609-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 000214609 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 32 16 16 14 14 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 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 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 2 2 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 (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| 0.000245 0.000055 0.077068 0.030499 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.014903e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1172.0593032779 200 460 200 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 224.1948999999999 AuxInfo=1/0/N:9,12,16,6,7,8,10,11,15,13,14,5,4,3,2,1/E:(5,6)(7,8)/CRV:3.3,9.3,10.3,11.3,12.2,14.1/rA:32SOO1NN2CCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s2s7;s2s8;s9;s3s12;s1s5s13;s1;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.929630 0.000000 3.049617 6.630013 0.000000 6.974778 2.909069 4.567309 0.000000 2.679355 8.004950 3.630872 5.767768 0.000000 6.746771 4.320599 4.299751 1.483567 5.443958 0.000000 7.225022 2.487280 4.531931 1.487285 6.542585 2.484294 0.000000 8.261003 2.482733 6.020532 1.486315 6.783776 2.474429 2.440226 0.000000 5.399991 5.307815 2.922066 2.517898 4.415943 1.544970 3.113855 3.832684 0.000000 7.755231 1.472888 5.344572 2.477896 7.158991 3.826166 1.536988 2.866977 4.444337 0.000000 8.709262 1.471936 6.632604 2.477159 7.370764 3.819561 2.870242 1.537209 4.965140 2.403992 0.000000 4.268167 5.573548 2.454249 2.986157 2.995323 2.550636 3.738450 4.229009 1.543427 4.692434 5.082133 0.000000 2.875236 6.503394 1.268761 4.210296 2.522356 3.880908 4.577629 5.558602 2.559892 5.392853 6.230813 1.517934 0.000000 1.845747 7.605809 2.383569 5.405516 1.331005 5.105471 5.913038 6.622585 3.865067 6.570105 7.200666 2.562996 1.485803 0.000000 1.782694 9.796882 4.536273 7.796856 2.355993 7.549020 8.310961 8.915249 6.334035 8.789726 9.348538 5.004396 3.944644 2.492928 0.000000 2.634778 9.231169 4.626310 7.122695 1.392581 6.836510 7.856215 8.106862 5.780721 8.376037 8.601622 4.374119 3.699903 2.258687 1.392070 0.000000 7.570919 4.597901 4.929746 2.162156 6.423459 1.119143 2.723691 2.875050 2.185534 4.177255 4.277621 3.513858 4.707892 6.008714 8.472015 7.811635 0.000000 7.050598 4.821818 4.952553 2.098166 5.355580 1.107943 3.406142 2.567132 2.177740 4.574713 3.997916 2.807655 4.285787 5.287103 7.608291 6.723460 1.789495 0.000000 8.120894 2.778850 5.277007 2.157488 7.467354 2.795862 1.119080 2.746995 3.606075 2.179676 3.313311 4.550577 5.418698 6.817704 9.261111 8.807594 2.568282 3.723626 0.000000 6.418720 3.428828 3.599524 2.128866 6.074928 2.708330 1.104716 3.398962 2.744840 2.164195 3.855374 3.341074 3.867510 5.266429 7.655237 7.350454 2.994741 3.745572 1.799746 0.000000 8.301029 3.431776 6.332303 2.121206 6.509551 2.678846 3.395968 1.106800 4.011638 3.856768 2.172844 4.225504 5.666030 6.561681 8.748505 7.800996 3.217508 2.293221 3.759338 4.229174 0.000000 9.112958 2.767349 6.675855 2.163867 7.698834 2.798435 2.751799 1.119181 4.286967 3.306338 2.175512 4.992814 6.323073 7.483380 9.844338 9.051412 2.750318 2.938194 2.584518 3.769349 1.800431 0.000000 5.354943 5.279008 2.480581 2.834329 4.918825 2.196773 2.863397 4.268633 1.105039 4.199722 5.243814 2.170830 2.633105 4.094346 6.554992 6.221632 2.528407 3.102211 3.288057 2.168730 4.688948 4.637261 0.000000 5.621095 6.298089 3.371120 3.455152 4.598659 2.170105 4.092739 4.620373 1.106853 5.494389 5.890496 2.190451 3.001756 4.132716 6.477328 5.906829 2.482466 2.491175 4.406471 3.726724 4.661184 4.939449 1.771001 0.000000 7.048477 2.122773 4.951072 2.756779 6.491630 4.111939 2.176584 3.283555 4.489148 1.111686 2.679958 4.365728 4.918708 5.935901 8.007312 7.624653 4.704723 4.775274 3.098821 2.471560 4.077965 3.997601 4.301803 5.590497 0.000000 8.253213 2.062348 5.762950 3.441297 7.957311 4.660459 2.190278 3.848735 5.162939 1.102351 3.331633 5.508092 6.025430 7.242083 9.424193 9.138872 4.849213 5.509369 2.484034 2.547709 4.889159 4.091644 4.714659 6.181826 1.809125 0.000000 9.745128 2.062618 7.720237 3.441603 8.280344 4.652636 3.855008 2.191516 5.920286 3.332730 1.102634 6.070801 7.277622 8.202967 10.301773 9.489152 4.998834 4.680363 4.103998 4.890504 2.557396 2.480617 6.253672 6.778210 3.666463 4.113136 0.000000 8.108495 2.122729 6.348610 2.749861 6.725076 4.099205 3.278949 2.176620 5.012537 2.677459 1.111758 4.786707 5.842785 6.639743 8.628445 7.873263 4.790853 4.202823 3.997234 4.066893 2.482505 3.096014 5.346002 5.984270 2.470712 3.665062 1.810533 0.000000 4.683092 4.700210 2.937889 2.440119 3.395505 2.596006 3.208735 3.592218 2.149932 3.879489 4.192958 1.114691 2.134632 3.051047 5.370908 4.720048 3.659871 2.884451 4.178602 2.983513 3.657000 4.503052 2.630568 3.061331 3.421668 4.769079 5.202757 3.776277 0.000000 4.465236 6.211665 3.307391 3.566839 2.561366 2.975177 4.588452 4.560671 2.218181 5.514292 5.486993 1.103719 2.158289 2.631446 4.819784 3.935369 3.954378 2.806912 5.360509 4.344267 4.281833 5.344255 3.092645 2.480190 5.166460 6.415575 6.375149 5.129726 1.772545 0.000000 2.516065 10.790569 5.482139 8.865978 3.399669 8.636339 9.347508 9.975551 7.408352 9.773118 10.360194 6.090633 4.992622 3.564962 1.088212 2.232538 9.554245 8.691365 10.305709 8.669907 9.802446 10.917229 7.595205 7.527706 8.954006 10.373992 11.305112 9.603823 6.436161 5.897258 0.000000 3.695730 9.803241 5.647579 7.716694 2.147955 7.426030 8.579852 8.562692 6.499952 9.068564 9.045828 5.089341 4.637483 3.264309 2.207876 1.090449 8.422297 7.166612 9.533380 8.170434 8.132205 9.523497 7.058120 6.582113 8.306468 9.893712 9.856446 8.275695 5.382335 4.471130 2.688886 0.000000 C11H16N2O2S 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 0 224.1948999999999 AuxInfo=1/0/N:9,12,16,6,7,8,10,11,15,13,14,5,4,3,2,1/E:(5,6)(7,8)/CRV:3.3,9.3,10.3,11.3,12.2,14.1/rA:32SOO1NN2CCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s2s7;s2s8;s9;s3s12;s1s5s13;s1;s5s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0257577 0.1724592 0.1712068 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= 8778 NPrTT= 43748 LenC2= 7636 LenP2D= 24626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.98D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1085.43607587820 -1085.23860026856 0.197475609637 -1085.61746426186 -0.378863993299 -1085.65952910560 -0.042064843739 -1085.73841450710 -0.078885401495 -1085.75897619758 -0.020561690486 -1085.76185287446 -0.002876676878 -1085.76203491999 -0.000182045527 -1085.76206890554 -0.000033985550 -1085.76207310781 -0.000004202269 -1085.76199342937 0.000079678433 -1085.76199365227 -0.000000222894 -1085.76199365164 0.000000000632 -1085.76199376349 -0.000000111858 -1085.76199377264 -0.000000009145 -1085.76199377325 -0.000000000609 -1085.76199377335 -0.000000000099 -1085.76199377336 -0.000000000010 -1085.76199377 18 1.081427278944e+03 -4.893726632128e+03 1.554478056133e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084775. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.79D-15 1.01D-09 XBig12= 5.91D+02 1.66D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.79D-15 1.01D-09 XBig12= 2.24D+02 3.33D+00. 96 vectors produced by pass 2 Test12= 8.79D-15 1.01D-09 XBig12= 1.00D+00 7.31D-02. 96 vectors produced by pass 3 Test12= 8.79D-15 1.01D-09 XBig12= 6.82D-04 2.79D-03. 63 vectors produced by pass 4 Test12= 8.79D-15 1.01D-09 XBig12= 6.44D-08 3.41D-05. 7 vectors produced by pass 5 Test12= 8.79D-15 1.01D-09 XBig12= 6.61D-12 2.78D-07. 2 vectors produced by pass 6 Test12= 8.79D-15 1.01D-09 XBig12= 9.61D-16 5.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 456 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.286 -0.107 151.343 -21.709 -3.500 112.899 371.720 -3.214 345.038 -53.522 -14.355 181.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1790.700S 2017-11-25T04:09:49.000+01:00 -88.14196 -18.76351 -18.75688 -14.03332 -13.99800 -10.00201 -9.98036 -9.95787 -9.95750 -9.93866 -9.93755 -9.92454 -9.92373 -9.92049 -9.90002 -9.89750 -7.74271 -5.76385 -5.75973 -5.75537 -0.95867 -0.93049 -0.90933 -0.84201 -0.75341 -0.72437 -0.70331 -0.69784 -0.65769 -0.61366 -0.58626 -0.57671 -0.54877 -0.53061 -0.50112 -0.47945 -0.45606 -0.45036 -0.42684 -0.42353 -0.41996 -0.41682 -0.40632 -0.39458 -0.39118 -0.37953 -0.36681 -0.36275 -0.35417 -0.34434 -0.34128 -0.33271 -0.32264 -0.31481 -0.30763 -0.29705 -0.28952 -0.27454 -0.25519 -0.24986 -0.24126 -0.21456 -0.20199 -0.17360 -0.11940 -0.03846 -0.01860 0.01109 0.03393 0.05302 0.07893 0.09340 0.09416 0.09923 0.10837 0.11154 0.12276 0.12507 0.12811 0.13664 0.14227 0.14779 0.15129 0.15602 0.16590 0.17525 0.17976 0.18305 0.19343 0.19718 0.20312 0.20832 0.21706 0.22243 0.22868 0.23361 0.23971 0.24485 0.25770 0.26799 0.27455 0.28390 0.29728 0.30560 0.31015 0.31783 0.32030 0.32770 0.33421 0.33889 0.34835 0.34945 0.35666 0.36257 0.37295 0.38039 0.38308 0.39393 0.41040 0.41814 0.42528 0.43229 0.43712 0.45175 0.47343 0.47479 0.48055 0.48394 0.51246 0.51960 0.52622 0.56488 0.58156 0.58490 0.60902 0.62989 0.63233 0.65210 0.67845 0.72004 0.74211 0.74499 0.77071 0.79612 0.81858 0.84022 0.84650 0.86255 0.86746 0.89996 0.90604 0.91475 0.92646 0.93284 0.94567 0.96303 0.98470 1.00082 1.02695 1.05143 1.07399 1.08358 1.10423 1.12178 1.12430 1.13680 1.15803 1.17321 1.19484 1.21968 1.22523 1.24359 1.28186 1.31976 1.41532 1.42384 1.48804 1.51923 1.66949 1.71021 5.06523 5.09390 5.18917 7.38357 22.35308 22.39287 22.46616 22.54826 22.55589 22.59226 22.59999 22.61972 22.64216 22.65333 22.67879 31.49425 31.52704 41.52510 41.53553 191.63549 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 S O O N N 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 0.343191 -0.246026 -0.208763 -0.109673 -0.004531 -0.343708 -0.343160 -0.337737 -0.438700 -0.321955 -0.316874 -0.474020 0.282161 -0.363129 -0.494867 -0.201636 0.200115 0.201400 0.194868 0.229214 0.210051 0.194235 0.244816 0.218181 0.192034 0.216973 0.214229 0.191467 0.267940 0.263494 0.274835 0.265577 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 S O O N N C C C C C C C C C C C 0.343191 -0.246026 -0.208763 -0.109673 -0.004531 0.057807 0.080922 0.066550 0.024297 0.087052 0.088821 0.057415 0.282161 -0.363129 -0.220032 0.063941 0.00000 7.84924226e-01 1.07047806e+00 1.83791705e-01 2.33286276e+02 -1.06604458e-01 1.51343062e+02 -2.17085890e+01 -3.50021980e+00 1.12898671e+02 -12.2755 -6.7941 -0.0022 -0.0019 -0.0015 7.9050 11.3322 18.5884 31.1845 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3662 16.6727 31.0460 56.3794 85.8139 108.4477 150.5092 181.3331 201.9123 237.9849 253.5052 260.1133 317.4093 335.5911 390.6544 403.4340 445.4897 457.3499 466.0587 503.5201 576.7893 584.6565 620.2797 631.8193 677.3866 720.2139 748.3043 761.3960 792.6800 811.9763 839.1903 845.5012 862.6963 883.1504 901.1098 946.0851 952.6725 1021.9202 1027.5559 1050.4257 1052.1650 1058.1542 1073.8741 1087.2036 1105.7506 1114.8765 1134.0364 1142.8695 1175.9551 1189.9201 1214.3890 1233.9206 1261.1570 1262.4911 1275.8800 1293.8123 1295.6539 1319.4660 1329.3921 1340.5369 1352.9470 1362.6516 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