Gaussian 09 GINC-KIMIK2033 CBGUSER 000187344 EM64L-G09RevD.01 12-Oct-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 230.24579999999986 0 1 AuxInfo=1/0/N:15,13,14,10,8,9,7,11,12,6,4,5,3,2,1/E:(2,3)(5,6)/CRV:9.3,10.2,13.1,14.1/rA:34SS1O1NNN2CCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4;s4;s7;s1s5;s1s2s4;s8;s9;s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15215.inp" -scrdir="/scratch/" chk=000187344.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 000187344 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 32 32 16 14 14 14 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 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 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 (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 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 15 11 12 12 6 8 9 12 6 7 11 10 16 17 13 18 19 14 20 21 15 22 23 24 25 26 27 28 29 30 31 32 33 34 1.8543 1.7834 1.6792 1.2267 1.4939 1.4966 1.3397 1.3162 1.4927 1.4859 1.537 1.1138 1.1157 1.5255 1.1145 1.1164 1.5251 1.112 1.1195 1.5241 1.1092 1.1096 1.1127 1.1133 1.0962 1.1003 1.0966 1.0945 1.1019 1.0963 1.0967 1.0968 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 9 6 6 7 3 5 5 5 10 10 16 4 4 4 13 13 18 4 4 4 14 14 20 7 7 7 15 15 22 1 1 1 5 5 24 1 1 2 8 8 8 26 26 27 9 9 9 29 29 30 10 10 10 32 32 33 1 4 4 4 5 5 5 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 9 12 12 7 11 11 5 10 16 17 16 17 17 13 18 19 18 19 19 14 20 21 20 21 21 15 22 23 22 23 23 5 24 25 24 25 25 2 4 4 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 98.1913 115.3582 122.9456 121.6952 119.3106 122.307 118.3333 116.4015 110.9532 108.475 109.2188 110.9147 110.3381 106.8264 111.3802 108.5505 110.3271 110.3209 110.7011 105.3707 111.0403 108.5849 109.619 110.9617 110.0756 106.4388 110.621 110.4191 109.9812 109.9574 110.1067 105.6431 105.0219 110.5028 110.2175 111.4661 111.0958 108.5228 121.0633 116.4289 122.5077 112.178 111.8002 110.9068 106.9128 107.7697 107.0073 112.6238 110.9565 110.7998 107.3444 107.9627 106.906 112.0407 112.0399 110.8398 107.636 107.02 106.986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 7 11 6 6 6 11 11 11 6 6 6 7 7 7 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 12 12 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 6 6 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 5 24 25 2 4 13 18 19 13 18 19 14 20 21 14 20 21 1 2 1 2 3 3 10 16 17 10 16 17 1 24 25 1 24 25 15 22 23 15 22 23 15 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 178.6291 58.3061 -61.6376 2.391 -177.6782 93.1559 -28.4961 -143.4869 -86.4963 151.8517 36.861 90.3321 -31.9257 -147.8268 -90.0109 147.7312 31.8302 1.3063 -178.764 -178.3243 1.6054 178.0062 0.5966 -98.502 139.4273 23.3432 79.0107 -43.0601 -159.1441 0.7139 120.397 -118.4327 -176.72 -57.0368 64.1335 -179.9235 -57.9706 58.2298 -59.2861 62.6668 178.8671 58.8877 -179.1594 -62.9591 -59.0578 61.0352 -179.6233 61.56 -178.347 -59.0055 177.7983 -62.1087 57.2329 -58.5089 61.8527 -179.5536 62.3579 -177.2805 -58.6868 179.9168 -59.7216 58.8721 -60.5554 60.544 179.9725 177.2209 -61.6797 57.7488 61.2175 -177.6831 -58.2546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 204 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 34 34 34 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= 9316 NPrTT= 44921 LenC2= 8120 LenP2D= 24850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.96D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00282 0.00336 0.00411 0.00431 0.00440 0.00448 0.00560 0.00701 0.00964 0.01073 0.02310 0.03272 0.03696 0.03796 0.04243 0.04367 0.04698 0.04946 0.05151 0.05297 0.05351 0.05475 0.05531 0.05555 0.05566 0.05594 0.05712 0.05753 0.06466 0.08058 0.08867 0.09440 0.09536 0.09596 0.10339 0.12015 0.12784 0.12800 0.12961 0.14464 0.15736 0.15902 0.15980 0.15992 0.16005 0.16015 0.16068 0.16095 0.16164 0.17411 0.19219 0.21464 0.21960 0.22373 0.22602 0.23211 0.24752 0.25519 0.26012 0.27504 0.28971 0.29624 0.29929 0.29977 0.30296 0.31692 0.31973 0.32056 0.32226 0.32238 0.32364 0.32441 0.32561 0.32693 0.32965 0.33008 0.33223 0.33511 0.33744 0.33926 0.34044 0.34054 0.34078 0.34093 0.34279 0.34725 0.35868 0.36900 0.39602 0.48077 0.49037 0.55821 0.62734 0.78845 0.90328 RFO step: Lambda=-6.35077348D-08. 1 2 3 0.00168942 0.00000231 0.00000000 0.00000099 0.00000011 0.00000011 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 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 3.61065 3.54155 3.24541 2.42923 2.81820 2.81854 2.58506 2.64134 2.79683 2.73778 2.92249 2.08806 2.08777 2.91663 2.08889 2.08677 2.91357 2.08956 2.08440 2.91599 2.08833 2.09128 2.08813 2.07926 2.08797 2.08431 2.08815 2.08872 2.08441 2.08813 2.09081 2.09025 2.08744 1.77050 2.01416 2.16777 2.10121 2.00419 2.12337 2.15471 1.99536 1.98614 1.88557 1.85968 1.91569 1.91719 1.89699 1.96906 1.86424 1.90360 1.92705 1.92850 1.86759 1.95786 1.86931 1.88341 1.93559 1.92128 1.89412 1.93344 1.90880 1.89887 1.91613 1.92830 1.87730 2.00518 1.83049 1.80789 1.92864 1.91029 1.97943 2.14895 1.96661 2.16746 1.94252 1.93350 1.91741 1.89336 1.88605 1.88952 1.94742 1.92175 1.91802 1.89847 1.88635 1.89057 1.94396 1.93756 1.93554 1.88455 1.87983 1.87983 1.79857 -0.32234 -2.40199 0.07323 -3.08720 1.55758 -0.56288 -2.57562 -1.57418 2.58853 0.57580 1.59086 -0.53678 -2.57301 -1.56015 2.59539 0.55916 0.03779 -3.12287 -3.09351 0.02901 3.05081 -0.04617 -1.58531 2.56587 0.53018 1.51077 -0.62123 -2.65693 1.49714 -2.71948 -0.52753 -1.59592 0.47064 2.66259 -3.13718 -1.02289 1.02307 -1.02190 1.09240 3.13836 1.06290 -3.10600 -1.06004 -1.02323 1.08491 -3.11145 1.06126 -3.11378 -1.02695 3.12388 -1.05117 1.03566 -1.02611 1.08379 -3.11824 1.06325 -3.11004 -1.02888 -3.12354 -1.01365 1.06751 -1.02646 1.07424 -3.11983 -3.13641 -1.03572 1.05340 1.07909 -3.10340 -1.01428 0.00003 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00004 0.00001 0.00003 0.00000 -0.00004 0.00005 -0.00005 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00007 0.00004 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00015 -0.00011 0.00007 0.00009 0.00000 -0.00002 0.00004 -0.00009 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 0.00007 -0.00002 0.00018 -0.00021 0.00003 -0.00011 -0.00004 0.00012 -0.00007 0.00005 0.00001 -0.00008 0.00007 -0.00001 -0.00001 -0.00005 -0.00004 0.00004 -0.00001 0.00004 -0.00004 0.00000 0.00000 0.00001 0.00003 0.00000 0.00003 0.00002 0.00000 -0.00007 -0.00024 0.00002 -0.00013 0.00019 0.00015 -0.00002 0.00004 0.00010 -0.00014 0.00005 0.00006 -0.00004 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00004 -0.00004 0.00005 0.00000 0.00002 0.00001 0.00099 0.00088 0.00096 0.00065 0.00058 -0.00046 -0.00044 -0.00047 -0.00044 -0.00041 -0.00045 -0.00018 -0.00020 -0.00022 -0.00021 -0.00022 -0.00024 0.00036 0.00029 0.00039 0.00032 -0.00008 -0.00030 -0.00107 -0.00120 -0.00113 -0.00086 -0.00098 -0.00092 -0.00209 -0.00209 -0.00188 -0.00232 -0.00232 -0.00211 0.00027 0.00030 0.00024 0.00043 0.00047 0.00041 0.00037 0.00041 0.00035 0.00005 0.00009 0.00007 0.00005 0.00009 0.00008 0.00004 0.00008 0.00007 -0.00009 -0.00009 -0.00007 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 -0.00001 -0.00017 -0.00023 -0.00020 -0.00020 -0.00025 -0.00023 -0.00012 -0.00018 -0.00016 0.00018 -0.00015 0.00004 0.00002 -0.00002 0.00002 0.00003 -0.00006 0.00002 -0.00007 -0.00003 -0.00004 0.00003 0.00000 0.00001 0.00000 0.00001 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-0.00025 0.00013 0.00014 0.00014 0.00020 0.00021 0.00021 0.00014 0.00015 0.00015 0.00014 0.00017 0.00014 0.00002 0.00004 0.00002 0.00000 0.00003 0.00000 0.00007 0.00012 0.00010 0.00008 0.00013 0.00011 0.00001 0.00006 0.00004 0.00033 -0.00026 0.00010 0.00011 -0.00002 0.00000 0.00007 -0.00015 0.00003 -0.00007 -0.00003 -0.00002 0.00002 0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00006 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00011 -0.00013 0.00002 0.00012 0.00009 -0.00016 0.00005 -0.00021 -0.00020 0.00003 0.00011 0.00006 0.00005 -0.00005 0.00015 0.00003 -0.00004 -0.00009 -0.00009 0.00003 0.00005 -0.00006 0.00003 -0.00006 0.00001 0.00003 0.00008 -0.00003 -0.00006 0.00001 0.00002 -0.00003 -0.00027 0.00003 -0.00021 0.00024 0.00018 -0.00002 -0.00008 0.00012 -0.00005 0.00009 0.00009 -0.00004 -0.00006 -0.00005 -0.00004 0.00002 -0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00063 0.00047 0.00056 0.00120 0.00087 -0.00099 -0.00099 -0.00102 -0.00100 -0.00100 -0.00103 -0.00039 -0.00030 -0.00032 -0.00038 -0.00030 -0.00032 0.00078 0.00045 0.00078 0.00044 0.00004 0.00052 0.00020 0.00023 0.00022 -0.00029 -0.00026 -0.00027 -0.00273 -0.00270 -0.00242 -0.00221 -0.00218 -0.00190 0.00018 0.00023 0.00014 0.00013 0.00018 0.00009 0.00013 0.00018 0.00009 0.00018 0.00023 0.00021 0.00025 0.00031 0.00029 0.00018 0.00023 0.00021 0.00005 0.00008 0.00007 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00010 -0.00010 -0.00010 -0.00012 -0.00013 -0.00012 -0.00011 -0.00011 -0.00011 3.61098 3.54129 3.24551 2.42933 2.81818 2.81854 2.58513 2.64119 2.79686 2.73772 2.92246 2.08804 2.08779 2.91663 2.08891 2.08675 2.91360 2.08955 2.08440 2.91598 2.08835 2.09129 2.08807 2.07929 2.08796 2.08430 2.08815 2.08871 2.08440 2.08814 2.09080 2.09024 2.08742 1.77039 2.01402 2.16779 2.10133 2.00428 2.12321 2.15475 1.99514 1.98595 1.88560 1.85979 1.91575 1.91724 1.89693 1.96921 1.86427 1.90356 1.92696 1.92841 1.86762 1.95791 1.86925 1.88344 1.93553 1.92129 1.89415 1.93352 1.90877 1.89880 1.91614 1.92832 1.87728 2.00491 1.83052 1.80769 1.92888 1.91047 1.97942 2.14887 1.96674 2.16741 1.94261 1.93360 1.91737 1.89330 1.88600 1.88948 1.94743 1.92174 1.91804 1.89849 1.88631 1.89056 1.94396 1.93753 1.93555 1.88456 1.87983 1.87984 1.79919 -0.32187 -2.40143 0.07443 -3.08633 1.55660 -0.56388 -2.57665 -1.57518 2.58753 0.57476 1.59047 -0.53709 -2.57334 -1.56053 2.59509 0.55885 0.03858 -3.12242 -3.09273 0.02945 3.05085 -0.04565 -1.58511 2.56610 0.53040 1.51047 -0.62150 -2.65720 1.49441 -2.72218 -0.52995 -1.59813 0.46846 2.66069 -3.13700 -1.02266 1.02321 -1.02177 1.09258 3.13845 1.06303 -3.10582 -1.05994 -1.02306 1.08514 -3.11124 1.06152 -3.11348 -1.02667 3.12406 -1.05094 1.03587 -1.02606 1.08387 -3.11817 1.06322 -3.11005 -1.02890 -3.12357 -1.01365 1.06750 -1.02655 1.07414 -3.11993 -3.13653 -1.03584 1.05328 1.07898 -3.10351 -1.01439 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000015 0.007347 0.001690 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.221655e-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 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 15 11 12 12 6 8 9 12 6 7 11 10 16 17 13 18 19 14 20 21 15 22 23 24 25 26 27 28 29 30 31 32 33 34 1.9107 1.8741 1.7174 1.2855 1.4913 1.4915 1.368 1.3977 1.48 1.4488 1.5465 1.105 1.1048 1.5434 1.1054 1.1043 1.5418 1.1057 1.103 1.5431 1.1051 1.1067 1.105 1.1003 1.1049 1.103 1.105 1.1053 1.103 1.105 1.1064 1.1061 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 8 8 9 6 6 7 3 5 5 5 10 10 16 4 4 4 13 13 18 4 4 4 14 14 20 7 7 7 15 15 22 1 1 1 5 5 24 1 1 2 8 8 8 26 26 27 9 9 9 29 29 30 10 10 10 32 32 33 1 4 4 4 5 5 5 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 9 12 12 7 11 11 5 10 16 17 16 17 17 13 18 19 18 19 19 14 20 21 20 21 21 15 22 23 22 23 23 5 24 25 24 25 25 2 4 4 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 101.4421 115.4026 124.2043 120.3907 114.8316 121.6599 123.4557 114.3254 113.7976 108.0354 106.5518 109.7612 109.8467 108.6893 112.8187 106.813 109.0682 110.4117 110.495 107.0048 112.1771 107.1035 107.9112 110.9012 110.0815 108.5253 110.778 109.366 108.7971 109.786 110.4833 107.5616 114.8884 104.8792 103.5847 110.503 109.4517 113.4131 123.1258 112.6786 124.1861 111.2982 110.7816 109.8596 108.4814 108.0627 108.2617 111.5788 110.1082 109.8943 108.7744 108.0799 108.3218 111.3809 111.014 110.8983 107.9765 107.7065 107.7062 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 12 12 11 11 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 7 11 6 6 6 11 11 11 6 6 6 7 7 7 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 7 7 7 22 22 22 23 23 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 11 11 11 12 12 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 6 6 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 5 24 25 2 4 13 18 19 13 18 19 14 20 21 14 20 21 1 2 1 2 3 3 10 16 17 10 16 17 1 24 25 1 24 25 15 22 23 15 22 23 15 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 103.0502 -18.4685 -137.6238 4.1958 -176.8836 89.243 -32.2509 -147.5723 -90.1941 148.312 32.9906 91.1497 -30.7554 -147.4228 -89.39 148.7049 32.0375 2.1654 -178.9273 -177.2451 1.6622 174.7984 -2.6454 -90.8317 147.0138 30.3771 86.5605 -35.5941 -152.2307 85.7799 -155.815 -30.2253 -91.4395 26.9657 152.5554 -179.7473 -58.6072 58.6176 -58.5503 62.5898 179.8146 60.8995 -177.9605 -60.7357 -58.627 62.1605 -178.2731 60.8059 -178.4066 -58.8402 178.9849 -60.2275 59.3388 -58.7917 62.0964 -178.662 60.9196 -178.1923 -58.9506 -178.9659 -58.0778 61.1638 -58.8116 61.5495 -178.7528 -179.7032 -59.3422 60.3556 61.8274 -177.8115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.24579999999986 AuxInfo=1/0/N:15,13,14,10,8,9,7,11,12,6,4,5,3,2,1/E:(2,3)(5,6)/CRV:9.3,10.2,13.1,14.1/rA:34SS1O1NNN2CCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4;s4;s7;s1s5;s1s2s4;s8;s9;s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015066 0.000000 2.066500 4.965217 0.000000 2.664987 2.651881 4.570421 0.000000 2.659794 4.427457 2.161723 5.222487 0.000000 2.754848 5.239787 1.226687 5.412485 1.316211 0.000000 4.097252 5.313187 3.532793 6.549862 1.492715 2.425748 0.000000 2.966033 4.056740 4.372977 1.493890 5.610875 5.442173 7.058623 0.000000 4.094229 3.032042 6.054851 1.496611 6.532867 6.847721 7.766659 2.527174 0.000000 4.772324 5.695627 4.346323 7.047232 2.496281 3.329096 1.536986 7.605738 8.191016 0.000000 1.854311 2.941737 2.660464 4.024703 1.485859 2.455741 2.557591 4.711864 5.211166 3.256377 0.000000 1.783399 1.679195 3.848130 1.339706 4.056852 4.464985 5.302527 2.490660 2.478212 5.816180 2.749786 0.000000 3.467199 4.797619 4.544790 2.494073 5.957265 5.654718 7.419024 1.525489 3.361508 8.225274 5.203460 3.287439 0.000000 4.855507 3.608005 6.771424 2.490920 7.163762 7.518304 8.324241 3.327816 1.525094 8.478962 5.846821 3.298152 4.513444 0.000000 6.240345 6.891735 5.754330 8.477625 3.841166 4.644506 2.517011 9.101089 9.558118 1.524134 4.612614 7.209814 9.687589 9.824504 0.000000 4.431418 5.106094 4.229584 6.680332 2.126637 3.236579 1.113836 7.362482 7.775828 2.196636 2.704530 5.376613 7.654552 8.408132 2.776508 0.000000 4.773262 6.307195 3.758439 7.346026 2.137586 2.545262 1.115654 7.703269 8.631960 2.190652 3.460541 6.154877 7.921468 9.258605 2.765161 1.790180 0.000000 3.995240 4.744143 5.356438 2.129162 6.621225 6.440148 8.054551 1.114545 2.575076 8.491140 5.698054 3.334154 2.179502 3.023715 9.992091 8.380892 8.723706 0.000000 2.579732 4.339245 3.641854 2.153334 5.063740 4.745184 6.522335 1.116427 3.400704 6.980352 4.372667 2.700046 2.185770 3.936193 8.499774 6.978495 7.113513 1.774334 0.000000 4.744006 4.030238 6.575405 2.130088 7.291673 7.475255 8.591297 2.592726 1.112023 9.113394 6.043070 3.312060 3.071464 2.185391 10.505847 8.611838 9.390019 2.399290 3.642694 0.000000 4.382118 2.616290 6.414317 2.148983 6.585776 7.072283 7.701151 3.414039 1.119466 8.178623 5.176633 2.646979 4.005682 2.179726 9.455132 7.550717 8.601769 3.637506 4.267568 1.787282 0.000000 4.515645 4.958507 4.562788 6.497721 2.743599 3.752839 2.186804 7.204360 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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 0 230.24579999999986 AuxInfo=1/0/N:15,13,14,10,8,9,7,11,12,6,4,5,3,2,1/E:(2,3)(5,6)/CRV:9.3,10.2,13.1,14.1/rA:34SS1O1NNN2CCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4;s4;s7;s1s5;s1s2s4;s8;s9;s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.159038 0.000000 3.531882 5.826017 0.000000 2.713026 2.731451 6.183231 0.000000 2.842458 3.982372 2.255307 5.014105 0.000000 3.610451 5.339381 1.285491 6.029564 1.397737 0.000000 3.748855 3.885291 3.578597 5.280441 1.480019 2.425206 0.000000 2.971065 4.135251 6.259819 1.491329 5.570354 6.315618 6.041560 0.000000 4.145390 3.090632 7.582471 1.491508 6.197873 7.320850 6.220951 2.521315 0.000000 3.831240 3.930926 4.373544 4.770088 2.535612 3.302301 1.546516 5.435612 5.604508 0.000000 1.910674 3.223337 2.688964 4.189526 1.448773 2.485631 2.579453 4.802331 5.409118 3.418192 0.000000 1.874110 1.717395 5.189277 1.367953 3.815251 4.950896 4.122152 2.527645 2.481986 3.910978 2.929791 0.000000 3.539889 4.932600 6.727887 2.528138 6.368021 7.036781 7.079519 1.543412 3.352572 6.706254 5.360148 3.389378 0.000000 4.946885 3.662302 8.119546 2.517496 6.552638 7.659351 6.261063 3.360363 1.541794 5.341842 6.073267 3.323113 4.532811 0.000000 5.246940 4.595169 5.792290 5.698045 3.881329 4.621982 2.542817 6.502270 6.214334 1.543074 4.772558 4.949082 7.871400 5.626391 0.000000 4.013795 3.321552 4.319600 5.241911 2.103333 3.279125 1.104954 6.230762 6.006927 2.183609 2.714447 4.005509 7.220900 6.088361 2.772334 0.000000 4.711504 4.941546 3.734616 6.368341 2.083910 2.466866 1.104801 7.068996 7.308495 2.184594 3.402036 5.221670 8.103468 7.276447 2.792671 1.795511 0.000000 3.971871 4.782542 7.153477 2.097525 6.395279 7.128444 6.701146 1.105392 2.555454 5.880415 5.758885 3.330706 2.189531 3.018378 6.778106 6.904214 7.710105 0.000000 2.507190 4.379416 5.433956 2.125912 4.949740 5.518848 5.503076 1.104273 3.389379 4.878148 4.361100 2.694161 2.189751 3.991056 6.070401 5.872785 6.458391 1.776310 0.000000 4.756202 4.085721 8.264600 2.101748 7.077349 8.128814 7.219236 2.553213 1.105747 6.594126 6.203837 3.306714 3.003872 2.194591 7.253660 7.049319 8.310164 2.375724 3.601028 0.000000 4.403933 2.633800 7.778491 2.110251 6.253968 7.485117 6.240090 3.376763 1.103019 5.830119 5.369192 2.599736 3.976283 2.182114 6.369084 5.839737 7.328228 3.598414 4.209371 1.792863 0.000000 3.155067 3.127089 4.614285 3.690530 2.784034 3.754326 2.178621 4.418486 4.508340 1.105095 3.196881 2.926739 5.727271 4.300130 2.181006 2.529512 3.093136 4.849196 3.971940 5.489913 4.784890 0.000000 4.020149 4.807389 4.089686 5.175548 2.775840 3.084700 2.172401 5.554147 6.139882 1.106656 3.804135 4.453804 6.822468 5.863916 2.191096 3.088853 2.510615 5.956566 4.816507 7.041764 6.518004 1.784358 0.000000 2.440483 2.445713 3.726695 4.075925 2.107460 3.366786 2.710991 4.991760 5.070961 3.587526 1.104991 2.716372 5.561479 5.748869 4.708540 2.385121 3.607588 5.914908 4.771600 5.934488 4.825937 3.275891 4.247988 0.000000 2.418453 4.099258 2.351274 4.904935 2.090763 2.618259 3.434775 5.350683 6.178130 4.407275 1.100296 3.725137 5.641028 6.990528 5.781861 3.596702 4.059363 6.380073 4.887548 6.868498 6.113877 4.258306 4.663452 1.843335 0.000000 4.339972 5.110934 7.663329 2.800346 7.137952 7.924439 7.762430 2.200400 3.141414 7.390174 6.051007 3.796201 1.104906 4.437851 8.445955 7.773272 8.824671 2.553963 3.113569 2.507844 3.645546 6.356781 7.619496 6.078866 6.355131 0.000000 3.040708 4.733107 6.070973 2.818644 5.862909 6.497142 6.742121 2.192410 3.854426 6.607561 4.726559 3.245434 1.102969 5.150566 7.878364 6.862955 7.741068 3.107433 2.542214 3.697219 4.255768 5.704035 6.750564 4.963639 4.840789 1.791644 0.000000 4.220912 5.962617 7.090847 3.472952 7.004884 7.504434 7.778481 2.182177 4.270698 7.337452 6.089144 4.350260 1.104999 5.287579 8.538520 8.035912 8.753628 2.519733 2.523616 3.813176 4.996272 6.405174 7.304893 6.429773 6.293200 1.788561 1.789244 0.000000 5.091445 4.429858 8.153400 2.792770 6.763186 7.727961 6.510046 3.159478 2.202800 5.418044 6.395944 3.754288 4.451353 1.105302 5.746364 6.517225 7.484520 2.533393 3.660220 2.565163 3.110302 4.402307 5.743887 6.250055 7.300218 4.488827 5.207979 5.010441 0.000000 4.771057 3.136960 7.678888 2.794955 5.918368 7.072915 5.435768 3.856094 2.182457 4.503333 5.599110 3.149664 5.143966 1.103020 4.633614 5.210177 6.410964 3.709694 4.272145 3.104874 2.509996 3.529922 5.137123 5.212606 6.599098 5.187387 5.602603 5.950668 1.795302 0.000000 5.983958 4.373290 9.186335 3.465701 7.553590 8.702859 7.185186 4.279016 2.181195 6.276130 7.050777 4.278149 5.286077 1.104993 6.386337 6.917253 8.183344 3.829088 5.009606 2.527091 2.527568 5.274025 6.849622 6.630130 7.963207 4.994949 5.952815 6.024340 1.789072 1.789958 0.000000 6.008686 5.519028 5.944243 6.734105 4.189630 4.695229 2.799033 7.491124 7.305919 2.202281 5.298221 5.913779 8.832402 6.730893 1.106407 3.120553 2.593793 7.796880 6.979577 8.345974 7.436964 3.109685 2.563932 5.299673 6.213698 9.454692 8.780921 9.468159 6.828168 5.733285 7.477410 0.000000 5.450631 4.131572 6.312667 5.647999 4.196414 5.160275 2.815352 6.663572 5.975835 2.197423 4.877038 4.849975 7.989027 5.396905 1.106110 2.589423 3.180762 6.955658 6.396816 7.059319 5.957555 2.531039 3.113678 4.558641 5.913055 8.442958 7.980138 8.762939 5.715204 4.328881 6.042790 1.789697 0.000000 5.675862 5.068191 6.493693 5.755785 4.716221 5.389510 3.509712 6.451398 6.147050 2.194837 5.529794 5.251631 7.913825 5.328207 1.104624 3.794787 3.799530 6.548555 6.039495 7.131163 6.436690 2.535013 2.532210 5.509718 6.563590 8.467548 8.069815 8.513326 5.295517 4.378744 6.036126 1.785428 1.785185 0.000000 0.5967385 0.3033062 0.2398717 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 195 195 195 195 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 44921 LenC2= 8374 LenP2D= 25777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.34D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1388.56285712398 -1388.66314273656 -0.100285612582 -1388.61863854962 0.044504186946 -1388.36843985853 0.250198691083 -1388.36852092498 -0.000081066453 -1388.59576586320 -0.227244938216 -1388.72365272426 -0.127886861054 -1388.86781034355 -0.144157619290 -1388.88119901894 -0.013388675397 -1388.88763875562 -0.006439736679 -1388.88877644896 -0.001137693339 -1388.88884247551 -0.000066026555 -1388.88884555164 -0.000003076125 -1388.88884630514 -0.000000753503 -1388.88884632869 -0.000000023547 -1388.88884633339 -0.000000004697 -1388.88884633369 -0.000000000302 -1388.88884633371 -0.000000000019 -1388.88884633 18 1.384963697722e+03 -5.880892855715e+03 1.803624725764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.19325258e-01 -1.41598719e-01 1.94172328e-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 16 16 8 7 7 7 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 1 1 1 -0.057863952 -0.010763570 -0.008139669 -0.000032035 0.018174973 0.036238857 -0.018439652 -0.028910778 -0.065029890 -0.028412153 -0.011314053 -0.014715648 -0.001123852 0.024062254 0.042981627 0.103709920 0.003065183 -0.012664381 -0.002662265 0.000013835 -0.009187887 0.000685072 -0.009744517 0.002370204 -0.000228569 0.010863636 -0.001875771 -0.003812924 -0.005409835 0.001043856 0.009703867 0.007895830 0.012359700 -0.004367138 0.009063639 0.023118190 0.002690904 0.005249401 -0.007390191 0.001779801 -0.002746273 0.009039965 0.005042825 -0.002077585 0.005844235 -0.001462231 -0.004930696 -0.001500365 -0.007982710 -0.003387729 0.001377431 0.003142240 0.004707207 0.002462694 -0.003401324 0.006281497 0.002593365 0.004134368 -0.002387562 -0.000783947 0.004008080 -0.008567372 -0.005134370 0.000668398 0.001817957 -0.000487406 0.000097484 0.003031864 -0.001617960 -0.000752077 0.003571614 -0.005932774 0.000572012 -0.006639341 -0.000642120 -0.005936937 0.002031379 0.002001270 0.003074901 -0.000321276 0.001543059 -0.001320753 -0.003758170 -0.004886985 -0.001239208 -0.005345741 -0.005416535 0.002293164 0.001978361 -0.000058604 -0.006140063 0.001359274 0.001825109 0.003850129 0.000755490 -0.004773731 -0.001364579 0.005520305 0.002573669 0.001089257 -0.003139203 0.002865003 0.103709920 0.016385791 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1388.96093404565 -1388.96095720903 -0.000023163380 -1388.96094594516 0.000011263871 -1388.96095737228 -0.000011427114 -1388.96095800743 -0.000000635151 -1388.96095801425 -0.000000006823 -1388.96095801609 -0.000000001844 -1388.96095801621 -0.000000000120 -1388.96095801621 0.000000000000 -1388.96095802 9 1.383943067306e+03 -5.883909331640e+03 1.805426946459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.106427 -88.047046 -18.777005 -14.107472 -14.069034 -14.064740 -10.006554 -9.967399 -9.957263 -9.949422 -9.940694 -9.905751 -9.901229 -9.898122 -9.887990 -7.707224 -7.649053 -5.730220 -5.725244 -5.717278 -5.672702 -5.664613 -5.660677 -1.038860 -0.904385 -0.881295 -0.749774 -0.722449 -0.717145 -0.703195 -0.663273 -0.646902 -0.634144 -0.592130 -0.590956 -0.547995 -0.518017 -0.492913 -0.467201 -0.457915 -0.451826 -0.437345 -0.421974 -0.412262 -0.408751 -0.396546 -0.393542 -0.375113 -0.365850 -0.361558 -0.356670 -0.351513 -0.348403 -0.339744 -0.332557 -0.329791 -0.323710 -0.317335 -0.312570 -0.307296 -0.294359 -0.290718 -0.231950 -0.220666 -0.203327 -0.193823 -0.185514 -0.097069 -0.064043 -0.012833 0.000550 0.061892 0.069776 0.076631 0.077466 0.083750 0.091651 0.096285 0.102315 0.112309 0.114330 0.120830 0.129473 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22.536849 22.602398 22.605683 22.627615 22.658846 31.305806 31.439553 31.468580 41.486080 191.600502 191.717289 121.096100 121.096094 29.117255 22.049520 22.045473 22.046862 15.959300 15.956812 15.958699 15.958714 15.958197 15.957169 15.957262 15.958186 15.957799 18.392981 18.391226 17.453104 17.461126 17.472237 17.450211 17.464195 17.467910 2.448202 1.863581 2.174592 1.833333 1.484297 1.455998 1.735332 1.836182 1.999096 1.814590 1.511368 1.674570 1.497793 1.545709 1.449001 1.401298 1.608337 1.500345 1.343618 1.286542 1.097333 1.283860 1.401179 1.291079 1.484526 1.268295 1.304147 1.562593 1.150769 1.130031 1.410220 1.467037 1.194020 1.185236 1.587601 1.514558 1.336417 1.575457 1.367669 1.993613 2.033222 1.841649 1.898635 2.502169 2.504636 1.949595 2.180681 2.424439 2.061013 1.209671 1.354879 1.288616 1.546873 1.458390 1.127357 2.003987 1.240997 1.241272 1.250325 1.289768 1.109088 1.239528 1.297916 1.458323 0.920261 1.169947 1.270788 1.255590 1.316630 1.069458 1.413060 1.385485 1.274982 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1.383943067306D+03 PT6481.200S 2017-10-12T11:53:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S S O N N N 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 H H H 0.254226 -0.036471 -0.221732 0.027897 -0.087305 0.086018 -0.317309 -0.378709 -0.355684 -0.350618 -0.600697 -0.496688 -0.659741 -0.659584 -0.681736 0.212997 0.243445 0.218734 0.247110 0.207787 0.254289 0.214248 0.227453 0.302494 0.307589 0.216572 0.252322 0.220310 0.210561 0.255956 0.218776 0.219146 0.216712 0.231635 0.00000 -14.06474 -10.00655 -9.96740 -9.95726 -9.94942 -9.94069 -9.90575 -9.90123 -9.89812 -9.88799 -7.70722 -7.64905 -5.73022 -5.72524 -5.71728 -5.67270 -5.66461 -5.66068 -1.03886 -0.90438 -0.88130 -0.74977 -0.72245 -0.71715 -0.70320 -0.66327 -0.64690 -0.63414 -0.59213 -0.59096 -0.54800 -0.51802 -0.49291 -0.46720 -0.45792 -0.45183 -0.43735 -0.42197 -0.41226 -0.40875 -0.39655 -0.39354 -0.37511 -0.36585 -0.36156 -0.35667 -0.35151 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.10643 -88.04705 -18.77700 -14.10747 -14.06903 -14.06474 -10.00655 -9.96740 -9.95726 -9.94942 -9.94069 -9.90575 -9.90123 -9.89812 -9.88799 -7.70722 -7.64905 -5.73022 -5.72524 -5.71728 -5.67270 -5.66461 -5.66068 -1.03886 -0.90438 -0.88130 -0.74977 -0.72245 -0.71715 -0.70320 -0.66327 -0.64690 -0.63414 -0.59213 -0.59096 -0.54800 -0.51802 -0.49291 -0.46720 -0.45792 -0.45183 -0.43735 -0.42197 -0.41226 -0.40875 -0.39655 -0.39354 -0.37511 -0.36585 -0.36156 -0.35667 -0.35151 -0.34840 -0.33974 -0.33256 -0.32979 -0.32371 -0.31734 -0.31257 -0.30730 -0.29436 -0.29072 -0.23195 -0.22067 -0.20333 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-0.06417 -0.28164 -0.13994 -0.18232 -0.14705 -0.08699 0.18149 -0.34536 0.34659 0.51353 0.31943 0.07730 -0.35309 -0.81198 0.33530 -0.16817 0.26878 -0.63068 -0.06555 0.72033 -0.05830 -0.09043 -0.18654 -0.30988 -0.08556 -0.94932 1.09756 0.20245 0.54196 -0.26651 -0.46304 1.79486 -0.64650 -0.32773 0.14663 0.01064 0.11407 0.49480 -0.11249 0.26785 -0.28002 0.02681 0.08363 0.08592 -0.09962 -0.00800 0.00839 0.01107 0.00315 -0.01563 -0.05356 -0.03623 0.01608 0.00600 -0.08009 0.05538 -0.00415 0.04446 0.01711 -0.07807 0.01071 0.07829 -0.03976 -0.03163 0.00217 -0.01579 -0.00666 0.00355 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74109 1.22727 0.97869 1.00730 1.08675 0.84714 1.79407 1.80415 1.79573 0.21148 0.21020 0.21145 0.64350 0.76925 0.66260 0.49414 0.77096 0.53396 0.74103 1.22737 0.97748 1.00922 1.05988 0.89056 1.80440 1.79709 1.79452 0.21079 0.21219 0.21255 0.76343 0.66698 0.63625 0.84941 0.65085 0.51647 1.13272 0.85893 0.98828 0.92962 1.27431 1.05800 0.96724 0.43249 0.39244 0.23337 1.15925 0.83106 0.82840 0.67095 1.00418 1.05677 0.99623 0.10359 0.21021 0.12867 1.15944 0.83082 0.85114 0.66384 0.96755 1.08633 0.95397 0.09923 0.33080 0.06184 1.16053 0.82958 0.96435 0.85087 0.99556 0.83266 0.84861 0.22573 0.23220 -0.00096 1.17434 0.81423 0.73931 0.61785 0.94817 0.91655 0.76631 0.17231 0.12210 0.04997 1.17433 0.81426 0.73509 0.64025 0.94364 0.85862 0.82903 0.16999 0.12853 0.08484 1.17435 0.81425 0.73762 0.62846 0.84852 0.95647 0.82119 0.13194 0.17041 0.07843 1.17430 0.81428 0.72781 0.60388 0.92232 0.86002 0.87544 0.17859 0.10290 0.08653 1.17434 0.81420 0.72708 0.80739 0.76511 0.85493 1.00807 0.07076 0.17365 0.26267 1.17465 0.81414 0.77102 0.62759 0.81330 0.80611 0.86822 0.18332 0.21110 0.18356 1.17424 0.81440 0.72647 0.67719 0.90263 0.91893 0.88872 0.17845 0.20269 0.15494 1.17424 0.81440 0.72689 0.67408 0.93398 0.88773 0.88762 0.22916 0.15972 0.15320 1.17425 0.81440 0.72445 0.68521 0.91508 0.92001 0.86901 0.21537 0.22529 0.13466 0.51057 0.26838 0.51057 0.25785 0.51516 0.25640 0.51109 0.23583 0.51610 0.26737 0.50742 0.23251 0.51222 0.25495 0.51230 0.27200 0.49267 0.21113 0.50133 0.18727 0.50987 0.27544 0.50777 0.24400 0.50796 0.26753 0.51030 0.28139 0.50698 0.24259 0.50822 0.26877 0.51026 0.27905 0.50971 0.27141 0.51049 0.26812 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 S S O N N N 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 H H H 0.210275 -0.020456 -0.267377 0.010682 -0.004956 0.060871 -0.321143 -0.378581 -0.361634 -0.346075 -0.658195 -0.453015 -0.638672 -0.641022 -0.677719 0.221055 0.231573 0.228444 0.253076 0.216531 0.260073 0.232831 0.215702 0.296203 0.311397 0.214689 0.248232 0.224510 0.208311 0.250424 0.223009 0.210693 0.218877 0.221388 0.00000 -1.77973795e+00 -8.58602821e-01 1.00471589e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5236 -2.1824 2.5537 5.6345 -102.6552 -103.9011 -117.8298 8.6540 14.8088 -2.4106 5.4735 4.2276 -9.7011 8.6540 14.8088 -2.4106 -109.0229 80.9061 57.4799 -9.7238 15.0277 60.7080 -54.4830 23.6951 0.2218 -4.3224 -3869.6706 -804.1629 -1948.6873 -127.0556 270.6513 -161.9156 126.4664 211.7697 137.0713 -752.6295 -1044.9888 -425.9957 42.0650 33.0504 -39.6980 0 -1388.960958 8.606E-9 1.499E-5 4.0694481,3.1431002,-7.2125483,6.4340389,11.0099851,-1.7922072 C01 [X(C9H19N3O1S2)] -1.7797379 -0.8586028 1.0047159 @ -0.000031320 -0.000020102 -0.000002301 0.000022245 0.000013610 -0.000010155 -0.000018623 0.000018609 0.000000445 0.000007592 -0.000003452 0.000009742 -0.000040307 -0.000002825 -0.000012988 0.000008062 -0.000023379 -0.000003141 0.000012892 0.000012612 0.000001277 -0.000001006 0.000004592 0.000020928 -0.000015890 -0.000001033 -0.000008557 0.000013936 0.000010646 0.000013827 0.000020724 0.000036764 0.000095273 0.000020341 -0.000012530 -0.000037723 0.000007137 -0.000013539 0.000013268 -0.000001029 -0.000009925 -0.000002785 -0.000002706 -0.000005106 -0.000002567 0.000000351 -0.000002740 -0.000002031 0.000005019 0.000007169 0.000009020 -0.000000889 -0.000010550 -0.000006248 -0.000006642 0.000005843 -0.000002870 0.000008257 -0.000007270 -0.000001224 -0.000000499 -0.000004189 0.000001761 0.000002646 0.000003781 -0.000005609 0.000005431 0.000003122 -0.000008798 -0.000007450 0.000000577 -0.000026509 -0.000003875 0.000013684 -0.000013810 -0.000001143 0.000000172 -0.000008412 -0.000011310 -0.000002902 -0.000003127 -0.000004898 -0.000002239 -0.000001494 0.000001574 -0.000003284 0.000004149 -0.000000371 -0.000003047 0.000001318 0.000004049 -0.000011089 0.000002171 -0.000001560 0.000001558 -0.000002826 0.000002411 0.000001460 -0.000006007 0.000006849 0.000004999 -0.000003998 230.24579999999986 AuxInfo=1/0/N:15,13,14,10,8,9,7,11,12,6,4,5,3,2,1/E:(2,3)(5,6)/CRV:9.3,10.2,13.1,14.1/rA:34SS1O1NNN2CCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4;s4;s7;s1s5;s1s2s4;s8;s9;s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000187344 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C9H19N3OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.24579999999986 0 1 AuxInfo=1/0/N:15,13,14,10,8,9,7,11,12,6,4,5,3,2,1/E:(2,3)(5,6)/CRV:9.3,10.2,13.1,14.1/rA:34SS1O1NNN2CCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4;s4;s7;s1s5;s1s2s4;s8;s9;s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16493.inp" -scrdir="/scratch/" chk=000187344-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 000187344 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 32 32 16 14 14 14 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 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 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 (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| 0.000216 0.000057 0.120852 0.029507 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.447588e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1305.5783408387 204 460 204 67 67 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 34 34 34 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 0 230.24579999999986 AuxInfo=1/0/N:15,13,14,10,8,9,7,11,12,6,4,5,3,2,1/E:(2,3)(5,6)/CRV:9.3,10.2,13.1,14.1/rA:34SS1O1NNN2CCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4;s4;s7;s1s5;s1s2s4;s8;s9;s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.159037 0.000000 3.531882 5.826018 0.000000 2.713026 2.731451 6.183231 0.000000 2.842458 3.982372 2.255307 5.014105 0.000000 3.610451 5.339381 1.285491 6.029564 1.397737 0.000000 3.748855 3.885291 3.578598 5.280440 1.480020 2.425206 0.000000 2.971066 4.135251 6.259820 1.491329 5.570355 6.315619 6.041560 0.000000 4.145390 3.090632 7.582472 1.491508 6.197873 7.320850 6.220951 2.521315 0.000000 3.831240 3.930925 4.373544 4.770088 2.535612 3.302302 1.546516 5.435613 5.604508 0.000000 1.910674 3.223337 2.688964 4.189526 1.448773 2.485631 2.579452 4.802332 5.409118 3.418192 0.000000 1.874109 1.717395 5.189277 1.367954 3.815251 4.950896 4.122152 2.527645 2.481987 3.910978 2.929790 0.000000 3.539889 4.932601 6.727888 2.528138 6.368022 7.036781 7.079519 1.543412 3.352572 6.706254 5.360149 3.389378 0.000000 4.946885 3.662302 8.119546 2.517496 6.552639 7.659352 6.261063 3.360363 1.541794 5.341842 6.073267 3.323114 4.532811 0.000000 5.246940 4.595169 5.792290 5.698044 3.881329 4.621982 2.542817 6.502270 6.214334 1.543074 4.772558 4.949082 7.871400 5.626391 0.000000 4.013794 3.321551 4.319600 5.241910 2.103333 3.279124 1.104954 6.230762 6.006927 2.183609 2.714446 4.005508 7.220900 6.088361 2.772334 0.000000 4.711504 4.941546 3.734617 6.368341 2.083910 2.466866 1.104801 7.068997 7.308496 2.184594 3.402036 5.221670 8.103468 7.276447 2.792671 1.795511 0.000000 3.971872 4.782542 7.153477 2.097525 6.395280 7.128445 6.701146 1.105392 2.555454 5.880415 5.758885 3.330707 2.189531 3.018379 6.778106 6.904213 7.710106 0.000000 2.507191 4.379415 5.433957 2.125911 4.949740 5.518848 5.503076 1.104273 3.389379 4.878147 4.361099 2.694160 2.189751 3.991056 6.070401 5.872784 6.458391 1.776310 0.000000 4.756202 4.085721 8.264600 2.101748 7.077349 8.128814 7.219236 2.553212 1.105747 6.594126 6.203837 3.306714 3.003872 2.194591 7.253660 7.049319 8.310164 2.375724 3.601027 0.000000 4.403933 2.633800 7.778491 2.110252 6.253968 7.485117 6.240091 3.376763 1.103019 5.830119 5.369192 2.599737 3.976283 2.182114 6.369084 5.839736 7.328229 3.598414 4.209371 1.792863 0.000000 3.155066 3.127089 4.614285 3.690530 2.784034 3.754326 2.178621 4.418486 4.508340 1.105095 3.196880 2.926739 5.727271 4.300131 2.181006 2.529512 3.093136 4.849196 3.971940 5.489913 4.784890 0.000000 4.020148 4.807389 4.089685 5.175547 2.775839 3.084700 2.172401 5.554147 6.139881 1.106656 3.804134 4.453804 6.822468 5.863915 2.191096 3.088852 2.510615 5.956566 4.816506 7.041763 6.518004 1.784358 0.000000 2.440483 2.445714 3.726695 4.075925 2.107460 3.366785 2.710991 4.991760 5.070962 3.587526 1.104990 2.716372 5.561479 5.748869 4.708540 2.385120 3.607588 5.914908 4.771599 5.934488 4.825937 3.275890 4.247987 0.000000 2.418453 4.099258 2.351275 4.904935 2.090763 2.618259 3.434776 5.350683 6.178130 4.407276 1.100296 3.725136 5.641028 6.990528 5.781861 3.596702 4.059363 6.380073 4.887548 6.868497 6.113876 4.258305 4.663451 1.843334 0.000000 4.339972 5.110934 7.663330 2.800346 7.137952 7.924440 7.762430 2.200400 3.141414 7.390174 6.051008 3.796202 1.104906 4.437850 8.445956 7.773272 8.824672 2.553962 3.113569 2.507844 3.645547 6.356781 7.619495 6.078866 6.355131 0.000000 3.040709 4.733108 6.070974 2.818644 5.862910 6.497143 6.742122 2.192410 3.854426 6.607561 4.726560 3.245434 1.102969 5.150566 7.878364 6.862955 7.741069 3.107433 2.542214 3.697218 4.255769 5.704035 6.750563 4.963640 4.840789 1.791645 0.000000 4.220913 5.962617 7.090848 3.472953 7.004884 7.504435 7.778482 2.182177 4.270698 7.337453 6.089145 4.350260 1.105000 5.287579 8.538520 8.035912 8.753629 2.519732 2.523616 3.813176 4.996273 6.405174 7.304893 6.429773 6.293200 1.788562 1.789244 0.000000 5.091445 4.429859 8.153401 2.792770 6.763187 7.727961 6.510046 3.159478 2.202800 5.418045 6.395944 3.754288 4.451353 1.105303 5.746365 6.517225 7.484520 2.533393 3.660219 2.565163 3.110303 4.402307 5.743888 6.250055 7.300218 4.488826 5.207979 5.010441 0.000000 4.771057 3.136960 7.678889 2.794955 5.918369 7.072915 5.435767 3.856095 2.182458 4.503333 5.599110 3.149664 5.143967 1.103021 4.633614 5.210176 6.410964 3.709695 4.272145 3.104875 2.509996 3.529922 5.137123 5.212606 6.599098 5.187387 5.602604 5.950669 1.795303 0.000000 5.983959 4.373291 9.186336 3.465701 7.553591 8.702860 7.185187 4.279016 2.181196 6.276131 7.050777 4.278150 5.286077 1.104994 6.386338 6.917253 8.183344 3.829088 5.009606 2.527091 2.527568 5.274025 6.849623 6.630131 7.963207 4.994949 5.952815 6.024340 1.789072 1.789959 0.000000 6.008686 5.519028 5.944243 6.734105 4.189630 4.695229 2.799033 7.491124 7.305920 2.202281 5.298220 5.913780 8.832402 6.730893 1.106407 3.120553 2.593792 7.796881 6.979577 8.345974 7.436964 3.109685 2.563932 5.299673 6.213698 9.454692 8.780921 9.468160 6.828169 5.733285 7.477411 0.000000 5.450631 4.131572 6.312667 5.647999 4.196415 5.160274 2.815351 6.663572 5.975836 2.197423 4.877037 4.849975 7.989027 5.396905 1.106111 2.589423 3.180762 6.955658 6.396816 7.059319 5.957555 2.531039 3.113678 4.558641 5.913054 8.442958 7.980138 8.762939 5.715205 4.328881 6.042791 1.789697 0.000000 5.675862 5.068191 6.493694 5.755784 4.716222 5.389511 3.509712 6.451399 6.147050 2.194837 5.529793 5.251632 7.913825 5.328207 1.104625 3.794787 3.799531 6.548555 6.039495 7.131163 6.436690 2.535013 2.532211 5.509718 6.563591 8.467548 8.069815 8.513326 5.295518 4.378743 6.036126 1.785429 1.785185 0.000000 C9H19N3OS2 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 0 230.24579999999986 AuxInfo=1/0/N:15,13,14,10,8,9,7,11,12,6,4,5,3,2,1/E:(2,3)(5,6)/CRV:9.3,10.2,13.1,14.1/rA:34SS1O1NNN2CCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4;s4;s7;s1s5;s1s2s4;s8;s9;s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5967386 0.3033062 0.2398717 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= 9316 NPrTT= 44921 LenC2= 8374 LenP2D= 25777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.34D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1388.61969063630 -1388.41218206673 0.207508569564 -1388.70192962019 -0.289747553458 -1388.71156639957 -0.009636779382 -1388.91732597662 -0.205759577046 -1388.95566536855 -0.038339391926 -1388.95829383246 -0.002628463918 -1388.96055043685 -0.002256604382 -1388.96065613899 -0.000105702146 -1388.96067036387 -0.000014224879 -1388.96091592199 -0.000245558118 -1388.96091559157 0.000000330421 -1388.96091622739 -0.000000635822 -1388.96091630586 -0.000000078468 -1388.96091634586 -0.000000040004 -1388.96091634938 -0.000000003516 -1388.96091634993 -0.000000000548 -1388.96091635009 -0.000000000164 -1388.96091635009 0.000000000002 -1388.96091635 19 1.383943366549e+03 -5.883909882958e+03 1.805427259220e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941982. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.18D-15 1.00D-09 XBig12= 3.19D+02 8.98D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.18D-15 1.00D-09 XBig12= 2.81D+02 2.53D+00. 102 vectors produced by pass 2 Test12= 9.18D-15 1.00D-09 XBig12= 1.28D+00 1.27D-01. 102 vectors produced by pass 3 Test12= 9.18D-15 1.00D-09 XBig12= 5.37D-04 2.07D-03. 56 vectors produced by pass 4 Test12= 9.18D-15 1.00D-09 XBig12= 5.97D-08 2.24D-05. 5 vectors produced by pass 5 Test12= 9.18D-15 1.00D-09 XBig12= 3.08D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 9.18D-15 1.00D-09 XBig12= 6.48D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 6.57D-15 Solved reduced A of dimension 471 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.828 13.936 170.211 -8.589 17.086 126.639 329.918 41.792 343.177 -21.033 90.367 256.524 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2034.900S 2017-10-12T12:01:57.000+02:00 -88.10641 -88.04703 -18.77701 -14.10748 -14.06905 -14.06474 -10.00655 -9.96741 -9.95725 -9.94942 -9.94069 -9.90574 -9.90122 -9.89812 -9.88798 -7.70721 -7.64904 -5.73021 -5.72523 -5.71727 -5.67269 -5.66460 -5.66066 -1.03887 -0.90438 -0.88130 -0.74977 -0.72244 -0.71714 -0.70319 -0.66327 -0.64690 -0.63414 -0.59213 -0.59095 -0.54800 -0.51802 -0.49291 -0.46720 -0.45792 -0.45183 -0.43734 -0.42197 -0.41226 -0.40875 -0.39655 -0.39354 -0.37511 -0.36585 -0.36155 -0.35667 -0.35151 -0.34840 -0.33974 -0.33256 -0.32979 -0.32371 -0.31734 -0.31257 -0.30729 -0.29436 -0.29072 -0.23195 -0.22067 -0.20332 -0.19381 -0.18552 -0.09708 -0.06404 -0.01282 0.00055 0.06190 0.06978 0.07663 0.07747 0.08375 0.09164 0.09627 0.10231 0.11232 0.11433 0.12083 0.12947 0.13629 0.14231 0.14510 0.15069 0.15812 0.16237 0.16594 0.16850 0.17280 0.17961 0.18676 0.18916 0.19409 0.19842 0.20157 0.21807 0.21936 0.22442 0.23378 0.24671 0.24862 0.25405 0.25781 0.26763 0.27588 0.28142 0.28549 0.30484 0.30858 0.32351 0.32727 0.34449 0.35620 0.36392 0.37099 0.37709 0.39031 0.39524 0.41024 0.41693 0.42409 0.42545 0.44589 0.46072 0.46432 0.49074 0.49591 0.51672 0.54608 0.57290 0.58345 0.60555 0.61477 0.63263 0.66394 0.67304 0.68094 0.69793 0.70691 0.72711 0.73736 0.77031 0.77390 0.80783 0.82928 0.86155 0.87283 0.88236 0.90456 0.91792 0.93377 0.93991 0.97616 0.99599 1.00892 1.03880 1.04771 1.05364 1.06968 1.07173 1.08224 1.08635 1.09321 1.10141 1.11434 1.12020 1.13875 1.15144 1.16327 1.18061 1.22236 1.26460 1.27073 1.36031 1.38874 1.42147 1.43666 1.63894 5.13799 5.14745 5.16294 5.19104 5.24207 5.30002 7.36505 7.46852 22.39474 22.46825 22.49262 22.51532 22.53685 22.60240 22.60569 22.62762 22.65885 31.30580 31.43954 31.46858 41.48607 191.60052 191.71731 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 S S O N N N 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 H H H 0.210270 -0.020451 -0.267366 0.010768 -0.005109 0.060921 -0.321053 -0.378507 -0.361748 -0.345961 -0.658205 -0.452993 -0.638697 -0.640934 -0.677689 0.221016 0.231560 0.228425 0.253024 0.216551 0.260089 0.232808 0.215645 0.296186 0.311406 0.214691 0.248239 0.224514 0.208279 0.250406 0.222993 0.210679 0.218863 0.221383 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 S S O N N N C C C C C C C C C 0.210270 -0.020451 -0.267366 0.010768 -0.005109 0.060921 0.131523 0.102942 0.114891 0.102492 -0.050614 -0.452993 0.048747 0.040744 -0.026764 0.00000 1.98913943e+00 8.73375107e-01 -4.39510357e-01 1.99827629e+02 1.39361846e+01 1.70211247e+02 -8.58911404e+00 1.70857460e+01 1.26638745e+02 -10.4613 -7.5118 -0.0028 -0.0027 -0.0013 3.0234 17.6527 27.4504 31.5583 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9824 27.3536 31.2996 58.0288 62.9426 80.8639 83.2847 90.3555 101.6341 136.3435 153.0006 193.9945 213.9693 222.4145 235.5246 276.9577 292.8186 297.4207 329.3287 348.7998 359.6102 376.7875 394.1788 416.5578 461.0329 475.8251 536.3743 580.4969 641.9267 666.3244 734.9480 762.7940 781.2484 810.1816 821.5475 855.0019 885.8612 899.0667 906.6523 959.0588 1002.2630 1008.7677 1048.4532 1068.0297 1077.1236 1094.7356 1109.1430 1145.3080 1150.0221 1192.0125 1197.6767 1258.9921 1264.3888 1288.8310 1293.1437 1300.2780 1311.2392 1329.3823 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