Gaussian 09 GINC-KIMIK2022 CBGUSER 000211711 EM64L-G09RevD.01 19-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 294.2846999999998 0 1 AuxInfo=1/0/N:13,20,19,15,17,8,7,14,9,11,18,16,10,12,6,3,5,4,2,1/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,19.1/rA:37SS1O1OONCCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1;s3s6s9;s8;s1s2s6;s9;s11;s11;s4s14;s15;s5s16s17;s4;s5;s7;s7;s8;s8;s9;s13;s13;s13;s14;s15;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11756.inp" -scrdir="/scratch/" chk=000211711.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 000211711 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 13 13 13 14 14 15 15 16 17 17 19 19 19 20 20 20 9 12 12 10 16 19 18 20 7 10 12 8 21 22 11 23 24 10 13 25 14 15 26 27 28 16 29 17 30 18 18 31 32 33 34 35 36 37 1.8282 1.7796 1.6138 1.2044 1.3875 1.4547 1.3913 1.4551 1.4935 1.4444 1.3848 1.5371 1.1154 1.1169 1.5039 1.1117 1.1099 1.5197 1.5113 1.1204 1.4019 1.404 1.1028 1.1004 1.0996 1.3992 1.0901 1.3962 1.0895 1.4131 1.3994 1.0896 1.0951 1.0963 1.0934 1.0949 1.0958 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 9 16 18 7 7 10 6 6 6 8 8 21 7 7 7 11 11 23 1 1 1 10 10 13 3 3 6 8 8 14 1 1 2 9 9 9 26 26 27 11 11 16 11 11 17 4 4 14 15 15 18 5 5 16 4 4 4 32 32 33 5 5 5 35 35 36 1 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 19 20 10 12 12 8 21 22 21 22 22 11 23 24 23 24 24 10 13 25 13 25 25 6 9 9 14 15 15 2 6 6 26 27 28 27 28 28 16 29 29 17 30 30 14 18 18 18 31 31 16 17 17 32 33 34 33 34 34 35 36 37 36 37 37 95.2402 114.4678 113.4886 119.6663 122.3523 117.9541 110.9455 109.3443 108.0247 110.6464 110.3327 107.4441 109.7331 110.2756 110.359 110.5934 110.5841 105.2232 105.8079 110.0972 108.9555 111.697 109.2046 110.9205 121.1263 127.0451 111.8286 119.8377 120.0853 120.0712 123.0141 109.1635 127.8219 111.0634 112.8088 111.7951 106.8719 107.0216 106.9482 119.5788 121.3204 119.1008 120.5383 119.9605 119.4997 116.2478 123.419 120.1622 119.6173 121.1798 119.2029 122.7494 117.1027 120.0053 102.1604 111.0369 108.8925 111.7451 111.3674 111.2686 102.2257 110.5718 109.3073 111.7288 111.3478 111.2949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 12 12 12 9 9 19 19 16 16 16 20 20 18 18 18 10 10 10 12 12 12 7 7 12 12 7 7 10 10 6 6 6 21 21 21 22 22 22 7 7 23 23 24 24 1 1 13 13 25 25 1 1 1 10 10 10 25 25 25 8 8 15 15 8 8 14 14 11 11 29 29 11 11 30 30 4 4 14 14 15 15 31 31 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 12 12 16 16 19 19 19 18 18 20 20 20 7 7 7 7 7 7 10 10 10 10 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 13 25 2 6 14 18 32 33 34 16 17 35 36 37 8 21 22 8 21 22 3 9 3 9 1 2 1 2 11 23 24 11 23 24 11 23 24 14 15 14 15 14 15 3 6 3 6 3 6 26 27 28 26 27 28 26 27 28 16 29 16 29 17 30 17 30 4 18 4 18 18 31 18 31 5 17 5 17 5 16 5 16 -0.4155 120.4306 -117.7197 -179.7481 -0.0091 123.7043 -61.0511 171.8128 52.5432 -70.3037 -68.5639 115.7836 174.813 55.7398 -67.1148 93.5115 -144.1775 -27.5401 -84.5492 37.7618 154.3992 0.9517 -178.9853 179.0971 -0.8399 178.5855 -1.6916 0.4931 -179.784 -178.1904 59.7449 -56.0827 60.2589 -61.8058 -177.6334 -58.509 179.4263 63.5987 -91.3787 87.7462 30.4963 -150.3788 146.6478 -34.2272 -179.1971 0.7354 61.0012 -119.0664 -62.0604 117.872 -175.7878 -55.8299 64.7502 -58.544 61.4138 -178.006 63.5367 -176.5055 -55.9253 -179.9312 0.0119 0.9437 -179.1131 179.2725 -0.2797 -1.6047 178.8431 175.9915 0.5819 -3.9529 -179.3626 0.7122 -179.3254 -179.7336 0.2288 7.9317 -176.5376 -177.0016 -1.4709 176.5963 0.8184 -3.3668 -179.1447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 65449 LenC2= 10740 LenP2D= 33192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.97D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00313 0.00340 0.00442 0.00547 0.00628 0.00738 0.00938 0.00999 0.01182 0.01414 0.01524 0.01810 0.01967 0.02041 0.02080 0.02094 0.02098 0.02108 0.02133 0.02414 0.03024 0.03571 0.04208 0.04367 0.04650 0.05234 0.05489 0.05680 0.05714 0.05914 0.08017 0.08892 0.09254 0.10041 0.10092 0.10560 0.10659 0.12589 0.12724 0.15290 0.15668 0.15846 0.15966 0.15997 0.15999 0.16000 0.16005 0.16016 0.16040 0.16119 0.16155 0.17042 0.17966 0.20368 0.21877 0.22049 0.22434 0.22594 0.23469 0.24572 0.24785 0.24958 0.24979 0.25001 0.25589 0.25747 0.26170 0.26784 0.28814 0.29721 0.31135 0.31701 0.31945 0.32020 0.32233 0.32419 0.32547 0.32630 0.33001 0.33393 0.33670 0.33800 0.34092 0.34243 0.34264 0.34294 0.34433 0.34734 0.34820 0.34871 0.35057 0.35821 0.37724 0.39251 0.41653 0.42732 0.44348 0.44861 0.45456 0.45963 0.46142 0.46563 0.49305 0.50545 0.92593 RFO step: Lambda=-1.18366098D-07. 1 2 3 0.00165821 0.00000147 0.00000000 0.00000085 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3.60079 3.45053 3.18155 2.37467 2.67468 2.80062 2.67453 2.80142 2.80402 2.67447 2.65050 2.93498 2.08384 2.08491 2.87473 2.08794 2.08894 2.89605 2.91030 2.08591 2.67723 2.68103 2.08748 2.08436 2.08419 2.66528 2.07112 2.66716 2.07210 2.69353 2.66696 2.06882 2.07983 2.08805 2.09112 2.07993 2.08786 2.09104 1.60966 2.00015 2.00031 2.08472 2.12911 2.06885 1.95249 1.87832 1.86798 1.92297 1.92305 1.91773 1.92848 1.89368 1.89483 1.92932 1.92835 1.88811 1.84849 1.96839 1.86802 1.95348 1.88945 1.93121 2.15343 2.15774 1.97193 2.10375 2.10762 2.07067 2.15021 1.92556 2.20741 1.90328 1.93967 1.93325 1.89688 1.89624 1.89369 2.11297 2.11119 2.05901 2.10587 2.08814 2.08898 2.06191 2.12934 2.09110 2.10244 2.12000 2.06064 2.13373 2.06651 2.08226 1.83948 1.93832 1.91994 1.93094 1.91768 1.91629 1.83943 1.93797 1.91996 1.93100 1.91847 1.91586 -0.01235 2.12990 -2.02545 -3.13806 0.00012 2.05710 -1.12855 3.10470 1.01298 -1.11215 -1.12019 2.06150 3.10377 1.01219 -1.11217 1.56354 -2.60498 -0.54446 -1.54320 0.57148 2.63200 0.02189 -3.13306 3.12983 -0.02512 3.12145 -0.02369 0.01441 -3.13073 3.12373 1.00600 -1.04218 1.03509 -1.08264 -3.13082 -1.08376 3.08169 1.03351 -1.57649 1.51295 0.51998 -2.67376 2.60942 -0.58433 -3.13271 0.02227 0.99879 -2.12941 -1.13428 2.02070 -3.08210 -0.99138 1.11510 -0.99971 1.09101 -3.08570 1.10931 -3.08315 -0.97667 3.10291 -0.03148 0.01238 -3.12201 -3.12165 0.04150 -0.03124 3.13191 3.12523 0.02669 -0.02335 -3.12189 0.01080 -3.11558 3.13083 0.00445 0.03817 3.13933 3.13499 -0.04704 3.13127 0.02855 -0.02504 -3.12775 -0.00006 0.00002 0.00003 -0.00002 0.00003 -0.00002 -0.00004 -0.00004 0.00002 -0.00002 -0.00012 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00007 -0.00001 0.00011 -0.00010 -0.00001 -0.00005 -0.00008 0.00005 -0.00004 0.00010 -0.00001 -0.00002 0.00065 0.00064 0.00071 0.00121 -0.00081 -0.00224 -0.00199 0.00070 0.00079 0.00078 0.00180 0.00205 -0.00036 -0.00046 -0.00044 0.00068 0.00073 0.00068 0.00052 0.00057 0.00052 -0.00049 -0.00042 -0.00033 -0.00026 0.00095 -0.00116 0.00079 -0.00132 -0.00044 -0.00039 -0.00041 -0.00054 -0.00050 -0.00051 -0.00044 -0.00040 -0.00041 0.00061 0.00067 0.00061 0.00068 0.00056 0.00062 -0.00029 -0.00036 -0.00041 -0.00048 -0.00024 -0.00031 0.00018 0.00019 0.00019 0.00027 0.00028 0.00028 0.00006 0.00007 0.00007 0.00005 0.00001 -0.00002 -0.00005 -0.00008 -0.00007 -0.00002 -0.00001 0.00025 0.00001 0.00028 0.00004 0.00006 0.00003 0.00005 0.00002 0.00002 -0.00023 0.00028 0.00003 -0.00030 -0.00007 -0.00027 -0.00004 3.60054 3.45063 3.18171 2.37457 2.67489 2.80053 2.67425 2.80133 2.80394 2.67456 2.65037 2.93497 2.08386 2.08493 2.87471 2.08794 2.08895 2.89609 2.91032 2.08595 2.67723 2.68102 2.08746 2.08434 2.08417 2.66518 2.07113 2.66712 2.07210 2.69353 2.66701 2.06882 2.07982 2.08810 2.09113 2.07991 2.08780 2.09104 1.60966 1.99966 2.00077 2.08477 2.12911 2.06880 1.95251 1.87840 1.86796 1.92296 1.92304 1.91766 1.92852 1.89369 1.89485 1.92926 1.92834 1.88810 1.84855 1.96850 1.86807 1.95339 1.88936 1.93118 2.15344 2.15777 1.97189 2.10375 2.10770 2.07060 2.15018 1.92559 2.20740 1.90321 1.93965 1.93323 1.89694 1.89627 1.89371 2.11296 2.11120 2.05901 2.10594 2.08811 2.08894 2.06209 2.12904 2.09123 2.10247 2.12001 2.06061 2.13400 2.06637 2.08212 1.83955 1.93831 1.92005 1.93083 1.91767 1.91624 1.83935 1.93801 1.91992 1.93110 1.91846 1.91584 -0.01170 2.13054 -2.02474 -3.13686 -0.00070 2.05486 -1.13054 3.10540 1.01376 -1.11136 -1.11839 2.06354 3.10341 1.01173 -1.11260 1.56422 -2.60424 -0.54378 -1.54268 0.57205 2.63251 0.02140 -3.13348 3.12949 -0.02538 3.12240 -0.02485 0.01520 -3.13205 3.12330 1.00561 -1.04258 1.03455 -1.08314 -3.13133 -1.08420 3.08129 1.03310 -1.57588 1.51363 0.52059 -2.67308 2.60998 -0.58370 -3.13300 0.02192 0.99838 -2.12989 -1.13452 2.02039 -3.08192 -0.99118 1.11529 -0.99945 1.09129 -3.08542 1.10937 -3.08308 -0.97660 3.10296 -0.03146 0.01236 -3.12206 -3.12173 0.04142 -0.03125 3.13190 3.12548 0.02671 -0.02307 -3.12185 0.01086 -3.11555 3.13088 0.00447 0.03820 3.13910 3.13528 -0.04700 3.13097 0.02848 -0.02531 -3.12779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000016 0.007490 0.001658 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.721256e-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 R34 R35 R36 R37 R38 1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 13 13 13 14 14 15 15 16 17 17 19 19 19 20 20 20 9 12 12 10 16 19 18 20 7 10 12 8 21 22 11 23 24 10 13 25 14 15 26 27 28 16 29 17 30 18 18 31 32 33 34 35 36 37 1.9055 1.8259 1.6836 1.2566 1.4154 1.482 1.4153 1.4824 1.4838 1.4153 1.4026 1.5531 1.1027 1.1033 1.5212 1.1049 1.1054 1.5325 1.5401 1.1038 1.4167 1.4187 1.1046 1.103 1.1029 1.4104 1.096 1.4114 1.0965 1.4254 1.4113 1.0948 1.1006 1.105 1.1066 1.1007 1.1048 1.1065 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 9 16 18 7 7 10 6 6 6 8 8 21 7 7 7 11 11 23 1 1 1 10 10 13 3 3 6 8 8 14 1 1 2 9 9 9 26 26 27 11 11 16 11 11 17 4 4 14 15 15 18 5 5 16 4 4 4 32 32 33 5 5 5 35 35 36 1 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 19 20 10 12 12 8 21 22 21 22 22 11 23 24 23 24 24 10 13 25 13 25 25 6 9 9 14 15 15 2 6 6 26 27 28 27 28 28 16 29 29 17 30 30 14 18 18 18 31 31 16 17 17 32 33 34 33 34 34 35 36 37 36 37 37 92.227 114.6004 114.6094 119.4457 121.9887 118.5363 111.8692 107.6201 107.0273 110.178 110.1825 109.8781 110.4938 108.5 108.5656 110.5418 110.4866 108.1806 105.9106 112.7807 107.0296 111.9264 108.2578 110.6503 123.3827 123.6296 112.983 120.536 120.7577 118.6406 123.1981 110.3265 126.4751 109.0501 111.1351 110.7669 108.683 108.6466 108.5007 121.0641 120.9623 117.9724 120.6575 119.6414 119.6896 118.1388 122.002 119.8112 120.4611 121.4673 118.066 122.2538 118.4023 119.3047 105.3944 111.0576 110.0047 110.6344 109.875 109.7956 105.3917 111.0373 110.0058 110.6382 109.9201 109.7709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 12 12 12 9 9 19 19 16 16 16 20 20 18 18 18 10 10 10 12 12 12 7 7 12 12 7 7 10 10 6 6 6 21 21 21 22 22 22 7 7 23 23 24 24 1 1 13 13 25 25 1 1 1 10 10 10 25 25 25 8 8 15 15 8 8 14 14 11 11 29 29 11 11 30 30 4 4 14 14 15 15 31 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 9 12 12 16 16 19 19 19 18 18 20 20 20 7 7 7 7 7 7 10 10 10 10 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 13 25 2 6 14 18 32 33 34 16 17 35 36 37 8 21 22 8 21 22 3 9 3 9 1 2 1 2 11 23 24 11 23 24 11 23 24 14 15 14 15 14 15 3 6 3 6 3 6 26 27 28 26 27 28 26 27 28 16 29 16 29 17 30 17 30 4 18 4 18 18 31 18 31 5 17 5 17 5 16 5 -0.7076 122.0343 -116.0498 -179.7978 0.0068 117.863 -64.6611 177.8864 58.0394 -63.7213 -64.1819 118.115 177.833 57.9941 -63.7225 89.584 -149.2541 -31.1951 -88.4187 32.7433 150.8022 1.2542 -179.5109 179.3259 -1.4391 178.8459 -1.3574 0.8257 -179.3775 178.9767 57.6397 -59.7124 59.3066 -62.0304 -179.3826 -62.0951 176.5679 59.2158 -90.3263 86.6857 29.7928 -153.1951 149.5085 -33.4795 -179.491 1.2763 57.2264 -122.0064 -64.9896 115.7777 -176.5913 -56.8017 63.8906 -57.2794 62.5102 -176.7975 63.5589 -176.6515 -55.9592 177.7839 -1.8035 0.7095 -178.8779 -178.8573 2.3776 -1.7896 179.4453 179.0625 1.5295 -1.3381 -178.8712 0.6186 -178.5093 179.3831 0.2551 2.1872 179.8702 179.622 -2.695 179.4084 1.6359 -1.4346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2846999999998 AuxInfo=1/0/N:13,20,19,15,17,8,7,14,9,11,18,16,10,12,6,3,5,4,2,1/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,19.1/rA:37SS1O1OONCCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1;s3s6s9;s8;s1s2s6;s9;s11;s11;s4s14;s15;s5s16s17;s4;s5;s7;s7;s8;s8;s9;s13;s13;s13;s14;s15;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.983456 0.000000 3.863399 4.994618 0.000000 9.047804 6.657278 8.109274 0.000000 10.317313 8.514122 8.243419 2.934304 0.000000 2.588900 2.694949 2.309831 6.904289 7.836962 0.000000 4.039843 3.173813 2.818885 5.565692 6.368855 1.493477 0.000000 4.766076 3.696629 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1.34886 1.13014 0.16093 0.46960 0.37255 1.15928 0.83095 0.83253 0.68203 0.98068 0.97743 1.10577 0.14485 -0.03394 0.38806 1.17437 0.81418 0.73647 0.65368 0.72465 0.98148 0.91197 0.03031 0.25067 0.13124 1.17423 0.81414 0.72242 0.69384 0.87171 0.94380 0.87467 0.07612 0.26465 0.13480 1.17427 0.81405 0.71237 0.77493 0.89157 0.83434 0.92959 0.10155 0.11204 0.25011 1.17452 0.81398 0.79527 0.19817 0.89630 0.85099 0.75233 0.05045 0.03855 0.12762 1.17435 0.81395 0.75454 0.37851 0.89846 0.92088 0.78432 -0.16022 -0.29641 0.17358 1.17444 0.81412 0.78590 0.62333 0.88970 0.92295 0.78131 0.21601 0.11919 0.28707 1.17421 0.81435 0.72618 0.66808 0.89887 0.94289 0.88327 0.16820 0.22518 0.14359 1.17432 0.81394 0.74775 0.57158 0.90555 0.94316 0.79397 0.14172 0.21495 0.24580 1.17434 0.81403 0.74901 0.54763 0.92122 0.92819 0.78707 0.13146 0.11903 0.24147 1.17437 0.81388 0.76815 0.30682 0.89381 0.82254 0.84852 -0.03173 -0.01174 0.19447 1.17435 0.81400 0.75138 0.54219 0.92196 0.93064 0.78115 0.02834 0.15927 0.23995 1.17436 0.81392 0.76522 0.32684 0.78709 0.94080 0.83943 -0.02976 0.01688 0.19507 1.17433 0.81427 0.74857 0.69136 0.90958 0.96703 0.77386 0.17714 0.18459 0.10074 1.17434 0.81427 0.74890 0.68872 0.83093 0.97650 0.84126 0.13347 0.19387 0.13649 0.50336 0.22645 0.50385 0.23290 0.50903 0.24496 0.51098 0.25898 0.49878 0.19069 0.50705 0.24375 0.50801 0.24958 0.51002 0.24516 0.51290 0.21193 0.51835 0.23345 0.51386 0.23286 0.51684 0.25448 0.51280 0.22843 0.51820 0.25687 0.51692 0.25341 0.51462 0.23319 0.51821 0.25585 -0.0123 -1.8639 0.3704 1.9004 -106.0478 -142.7463 -133.0697 12.3525 -1.6494 7.6838 21.2401 -15.4583 -5.7818 12.3525 -1.6494 7.6838 173.6569 -88.0356 29.6166 110.5920 -69.2969 9.3612 51.1969 -23.5953 14.3171 7.3951 -10069.8532 -1850.8398 -413.0121 576.8527 -259.3019 195.8822 99.1559 -147.9628 80.7163 -2333.6282 -2014.5769 -370.8873 164.6219 -23.0960 87.4715 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2846999999998 AuxInfo=1/0/N:13,20,19,15,17,8,7,14,9,11,18,16,10,12,6,3,5,4,2,1/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,19.1/rA:37SS1O1OONCCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1;s3s6s9;s8;s1s2s6;s9;s11;s11;s4s14;s15;s5s16s17;s4;s5;s7;s7;s8;s8;s9;s13;s13;s13;s14;s15;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.087883 0.000000 3.981733 5.105926 0.000000 9.118050 6.584564 8.216575 0.000000 10.464948 8.492766 8.407647 2.931096 0.000000 2.660931 2.758506 2.353552 6.955729 7.934795 0.000000 4.097964 3.191076 2.846636 5.639988 6.472043 1.483822 0.000000 4.866842 3.785528 3.520041 4.973954 5.785918 2.516103 1.553125 0.000000 1.905458 4.351720 2.461876 9.373845 10.191901 2.458734 3.851074 4.633551 0.000000 2.753260 4.028467 1.256623 8.091473 8.717314 1.415270 2.503884 3.343306 1.532523 0.000000 6.310856 4.801606 4.621947 3.734894 4.265043 3.848624 2.526015 1.521242 6.062436 4.673125 0.000000 1.825941 1.683606 3.593784 7.319565 8.739198 1.402586 2.524679 3.356803 2.689838 2.422148 4.685168 0.000000 2.876645 5.424903 3.062251 10.479218 11.136921 3.576113 4.852774 5.867772 1.540063 2.546189 7.189291 3.835697 0.000000 6.958771 4.849491 5.865196 2.423930 3.763579 4.678438 3.373561 2.551728 7.038756 5.737946 1.416729 5.209232 8.191845 0.000000 7.251739 6.074408 4.784650 4.239459 3.728138 4.671541 3.344404 2.556266 6.671976 5.188210 1.418740 5.739168 7.651260 2.438597 0.000000 8.331371 6.130633 6.988168 1.415379 2.487540 5.983494 4.595436 3.853728 8.353855 6.992225 2.461391 6.561871 9.438309 1.410403 2.824797 0.000000 8.582714 7.147167 6.110847 3.758286 2.427960 5.983305 4.580115 3.855147 8.050365 6.551710 2.459056 6.996309 8.978349 2.817892 1.411401 2.447970 0.000000 9.073521 7.187104 7.103770 2.484591 1.415299 6.555440 5.108243 4.371327 8.812624 7.354755 2.850319 7.363940 9.805311 2.453511 2.450186 1.425355 1.411295 0.000000 9.846069 7.222717 8.917482 1.482023 3.119829 7.660765 6.311192 5.949805 10.115668 8.813190 4.707822 8.020630 11.081417 3.493635 5.058871 2.438466 4.406211 3.107073 0.000000 11.306626 9.218075 9.457474 3.113687 1.482450 8.880659 7.466550 6.567310 11.135125 9.707341 5.080054 9.585103 12.194275 4.407313 4.699533 3.107572 3.499407 2.438884 3.508011 0.000000 4.390651 2.750480 3.822642 5.162650 6.329793 2.099598 1.102721 2.193106 4.521750 3.341698 2.770871 2.640726 5.435320 3.161101 3.747989 4.316829 4.773493 5.025453 5.678367 7.330450 0.000000 4.706560 4.181133 2.468081 5.999093 6.355549 2.092302 1.103286 2.193586 4.066985 2.582768 2.793679 3.349789 4.809938 3.818871 3.137146 4.836613 4.325564 5.062885 6.540820 7.491142 1.805708 0.000000 4.621027 3.234351 4.197029 4.985822 6.274040 2.735611 2.173015 1.104890 4.769459 3.736304 2.171294 3.114724 6.140068 2.697872 3.427704 4.090873 4.603184 4.875981 6.070408 6.876295 2.523676 3.091066 0.000000 4.953681 4.519867 3.050300 5.810213 6.261293 2.753094 2.174261 1.105419 4.380108 3.112347 2.170994 3.755066 5.628300 3.412472 2.718260 4.598766 4.103686 4.876917 6.844153 7.009921 3.092212 2.506833 1.790223 0.000000 2.465997 4.987075 2.809471 9.807072 10.562871 3.145449 4.453136 4.917840 1.103818 2.151044 6.382648 3.379764 2.188430 7.422194 6.947584 8.752542 8.353928 9.173091 10.668750 11.421312 5.241716 4.697772 4.987516 4.459285 0.000000 3.847098 6.229148 2.794885 10.736360 11.104239 4.023873 5.113787 6.058597 2.168541 2.760746 7.293502 4.589558 1.104645 8.418850 7.554479 9.600690 8.856461 9.809615 11.337823 12.198637 5.821965 4.860629 6.486761 5.674910 2.537765 0.000000 3.053564 5.206178 3.391817 10.285021 10.996946 3.570730 4.744357 5.978345 2.193938 2.833652 7.202566 3.765463 1.102994 8.106981 7.689038 9.303857 8.950069 9.701488 10.753043 12.119525 5.142105 4.653798 6.284977 5.918789 3.108391 1.793720 0.000000 3.111011 5.981657 4.077919 11.411340 12.174500 4.460831 5.823942 6.775411 2.189220 3.504163 8.154769 4.469967 1.102905 9.123731 8.672364 10.407281 10.018826 10.826628 12.040543 13.197206 6.367880 5.867963 6.935770 6.516289 2.514367 1.793239 1.790258 0.000000 6.578931 4.155791 6.156313 2.607200 4.637709 4.586429 3.481883 2.778528 6.951701 5.802864 2.192257 4.818025 8.162195 1.095991 3.442743 2.154188 3.913523 3.434135 3.669565 5.128156 3.072037 4.178580 2.514478 3.759901 7.357706 8.527887 8.053205 9.022480 0.000000 7.100006 6.401112 4.140408 5.335939 4.600948 4.552596 3.412721 2.762218 6.248817 4.766266 2.180350 5.774943 7.142998 3.434267 1.096511 3.921296 2.174272 3.439972 6.124094 5.585021 4.071988 2.981331 3.761419 2.524757 6.451321 6.911787 7.266162 8.167350 4.355678 0.000000 9.386156 8.139944 6.564635 4.634876 2.614636 6.763393 5.401481 4.745961 8.683793 7.170406 3.458900 7.871596 9.518314 3.912402 2.191751 3.429995 1.094774 2.155026 5.132796 3.679999 5.674199 4.980339 5.567348 4.827869 8.954360 9.280727 9.508994 10.574586 5.007814 2.526063 0.000000 10.536515 7.761929 9.881940 2.067294 3.924939 8.490313 7.202523 6.808659 10.946372 9.701729 5.630180 8.721017 11.946876 4.322321 6.070732 3.331211 5.418408 4.067113 1.100597 3.971738 6.513709 7.518247 6.798224 7.726758 11.493993 12.261054 11.607925 12.872945 4.305518 7.151241 6.130713 0.000000 10.488333 8.025849 9.164578 2.143381 2.430884 8.157021 6.735629 6.371225 10.584481 9.205315 5.001108 8.669297 11.490201 3.979123 5.041290 2.721541 4.130322 2.845078 1.104951 2.954341 6.198168 6.799384 6.648314 7.170946 11.129808 11.650204 11.164158 12.492663 4.404580 6.056416 4.653438 1.813657 0.000000 9.230846 6.590124 8.448825 2.131421 3.772598 7.100108 5.794687 5.695750 9.549979 8.284203 4.605584 7.412156 10.429010 3.469685 5.064382 2.748433 4.613962 3.514269 1.106574 4.441397 5.037941 6.012708 5.845530 6.665175 10.191741 10.725286 10.017110 11.381184 3.540154 6.079225 5.390509 1.806631 1.809310 0.000000 12.319319 10.195194 10.382948 3.921922 2.067663 9.860727 8.421913 7.598301 12.124995 10.675215 6.093433 10.582457 13.134627 5.420574 5.624031 4.069078 4.328558 3.331523 3.975946 1.100652 8.249053 8.381488 7.941897 8.040917 12.437754 13.112032 13.022470 14.155565 6.127320 6.461602 4.317635 4.300960 3.221884 4.929232 0.000000 11.075703 8.787983 9.613185 2.422216 2.143422 8.774123 7.401225 6.481891 11.088884 9.721289 5.058038 9.329289 12.211837 4.129176 4.987405 2.845101 3.982608 2.721348 2.948015 1.104846 7.160518 7.578193 6.625048 7.036939 11.389225 12.314339 12.120802 13.180281 4.645216 5.973123 4.412131 3.211426 2.692160 3.981621 1.813656 0.000000 11.336091 9.439323 9.351412 3.761710 2.131773 8.931738 7.571399 6.510151 11.071519 9.659902 5.083222 9.687025 12.178128 4.612402 4.599820 3.511294 3.476974 2.748918 4.438275 1.106528 7.584971 7.596313 6.817623 6.796338 11.254302 12.133545 12.201969 13.163708 5.382387 5.373446 3.552095 4.921322 3.986503 5.333968 1.807136 1.808912 0.000000 0.6568067 0.1100262 0.0973328 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= 237 237 237 237 237 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 65449 LenC2= 10698 LenP2D= 32977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.27D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1618.65696032340 -1618.53821414718 0.118746176221 -1618.86452693653 -0.326312789357 -1618.89345678455 -0.028929848019 -1618.98321320494 -0.089756420383 -1618.99175407599 -0.008540871052 -1618.99291246433 -0.001158388339 -1618.99313179883 -0.000219334507 -1618.99315457899 -0.000022780157 -1618.99330370507 -0.000149126075 -1618.99330225545 0.000001449620 -1618.99330443360 -0.000002178150 -1618.99330441280 0.000000020792 -1618.99330452970 -0.000000116891 -1618.99330453399 -0.000000004293 -1618.99330453428 -0.000000000290 -1618.99330453438 -0.000000000104 -1618.99330453432 0.000000000066 -1618.99330453 18 1.614055381912e+03 -7.338946940714e+03 2.342519221122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.83294301e-03 -7.33309132e-01 1.45738929e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025242844 0.024637444 -0.015391561 0.025536132 0.048756391 -0.003454578 0.019523748 -0.069485263 0.018791671 0.004261637 0.003747095 -0.008565379 0.003350569 -0.001647204 0.009644343 0.005037966 -0.011833225 0.008250451 -0.006836727 -0.001089101 0.008375045 -0.004809420 0.000952122 -0.011990016 -0.000238838 -0.014798273 -0.010212272 -0.001350303 0.064489290 -0.016822209 -0.007789476 0.001428004 -0.006203662 -0.009448492 -0.034682751 0.004418209 -0.012839081 -0.011584016 0.015040894 -0.000829587 -0.003064619 -0.000275745 -0.003717172 -0.006713659 0.000423300 -0.006727814 -0.000182270 -0.006512131 -0.001151343 -0.003235793 0.002052223 -0.006395880 -0.004368060 0.005471600 0.007489015 0.007753447 -0.003382894 0.008772175 -0.000188842 0.006814836 -0.004928367 -0.003687574 -0.005653765 -0.003607124 0.004713028 -0.006399506 -0.000230347 -0.000429556 0.005467613 -0.000383137 -0.000232656 0.004811847 0.003794480 0.004089232 0.008553157 0.001208187 -0.002500540 -0.001284483 0.002811528 0.002923514 0.000253760 -0.001991578 0.001193711 -0.002505220 -0.000057582 0.002985420 -0.001315912 -0.003492828 -0.003231594 -0.001246789 0.002783234 -0.001977962 0.001224641 0.004895112 0.004149827 0.007120635 0.003144397 -0.001837753 0.004445575 -0.002521741 0.002974465 0.008118221 0.008028044 0.001007853 -0.005440346 0.002118255 0.004789495 -0.004655008 0.001835202 -0.003819626 -0.007966548 0.069485263 0.013033823 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1619.01303624576 -1619.01305272624 -0.000016480481 -1619.01305219489 0.000000531351 -1619.01305292119 -0.000000726302 -1619.01305297145 -0.000000050263 -1619.01305298898 -0.000000017528 -1619.01305299045 -0.000000001469 -1619.01305299056 -0.000000000113 -1619.01305299051 0.000000000052 -1619.01305299 9 1.612956169423e+03 -7.291920013812e+03 2.319671142335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.126086 -88.067861 -18.782486 -18.781454 -18.781253 -14.087921 -10.042689 -10.023392 -9.975544 -9.961381 -9.960598 -9.952296 -9.940355 -9.940297 -9.920111 -9.919484 -9.912709 -9.908894 -9.907686 -9.906834 -7.727283 -7.669727 -5.749993 -5.745552 -5.737117 -5.692955 -5.686958 -5.680061 -0.997285 -0.963635 -0.943659 -0.919734 -0.787573 -0.778442 -0.738728 -0.721488 -0.684363 -0.681047 -0.664831 -0.634576 -0.621610 -0.610966 -0.589918 -0.575133 -0.553983 -0.521485 -0.505674 -0.471164 -0.457312 -0.451820 -0.447584 -0.441457 -0.429323 -0.411144 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15.954222 15.954865 15.953405 18.392407 18.391376 17.453717 17.459678 17.472209 17.450376 17.462466 17.470356 2.440341 2.434457 2.619584 2.120180 1.599400 1.639014 1.901513 1.643413 1.660154 1.678495 1.986970 1.679109 1.712673 1.896138 1.726576 1.613077 1.471165 1.617468 1.403621 1.501843 1.293619 1.586133 1.244416 1.694877 1.399786 1.456933 1.273624 1.362457 1.546638 1.601155 1.377172 1.293845 1.370979 1.191565 1.476241 1.321188 1.486415 1.530260 1.724413 1.439058 1.353775 1.629335 1.453724 1.386828 1.757819 1.796674 2.029656 2.303851 1.995097 1.618190 1.904857 2.013347 1.930610 1.758042 2.021690 2.017671 1.801841 1.795907 1.769475 2.525944 1.963930 1.929410 1.639365 1.937064 1.595086 1.205126 1.339968 1.261503 1.242887 1.500229 1.494970 1.699743 1.245258 1.366151 1.306184 1.153905 1.339925 1.192088 1.153603 1.193103 1.149928 1.748093 1.341011 1.693762 1.107155 1.717573 1.503209 1.616317 2.185826 1.261015 1.200795 1.558058 1.322183 1.344269 1.687600 1.469768 1.733069 1.218117 1.765963 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57.402645 57.404170 57.407556 57.379783 57.397634 57.383533 57.398242 57.383781 80.073565 105.843551 105.842802 105.840263 495.091668 495.291252 1.612956169423D+03 PT3392S 2017-11-19T08:06:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S S O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.355904 0.173000 -0.159568 -0.290988 -0.292222 -0.067629 -0.409013 -0.570375 -0.594821 0.301819 0.558038 -0.614031 -0.644821 -0.552754 -0.413448 0.220906 -0.343231 0.170152 -0.541479 -0.538740 0.270198 0.263252 0.246013 0.230037 0.310530 0.249205 0.242411 0.244823 0.275177 0.248202 0.253277 0.228681 0.258776 0.224929 0.229663 0.252191 0.225937 0.00000 -14.08792 -10.04269 -10.02339 -9.97554 -9.96138 -9.96060 -9.95230 -9.94035 -9.94030 -9.92011 -9.91948 -9.91271 -9.90889 -9.90769 -9.90683 -7.72728 -7.66973 -5.74999 -5.74555 -5.73712 -5.69295 -5.68696 -5.68006 -0.99728 -0.96364 -0.94366 -0.91973 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63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74112 1.22723 0.97920 1.00660 1.09457 0.86458 1.79279 1.79237 1.80869 0.21140 0.21172 0.20916 0.63076 0.62410 0.83151 0.41023 0.39659 0.85536 0.74106 1.22734 0.97780 1.00878 1.07667 0.86784 1.80384 1.79402 1.79768 0.21049 0.21229 0.21209 0.76345 0.63502 0.67227 0.72251 0.42407 0.73299 1.13255 0.85912 0.97848 0.85861 1.27804 1.07218 1.01898 0.40928 0.23892 0.36027 1.13234 0.85941 0.94063 0.91724 1.22433 1.12466 1.07585 0.37825 0.32947 0.32386 1.13234 0.85941 0.94074 0.91626 0.95699 1.34492 1.12267 0.17630 0.47275 0.37777 1.15927 0.83095 0.83433 0.67661 0.98971 0.97374 1.10415 0.12456 -0.04693 0.38920 1.17435 0.81416 0.73843 0.64841 0.72506 0.98899 0.91345 0.02590 0.25230 0.13120 1.17425 0.81415 0.72293 0.69681 0.86324 0.94661 0.87184 0.07984 0.25192 0.13606 1.17437 0.81402 0.71391 0.78716 0.88149 0.79228 0.93268 0.10261 0.12175 0.24269 1.17456 0.81404 0.79460 0.21303 0.88955 0.84592 0.74170 0.05363 0.02322 0.14241 1.17439 0.81399 0.75337 0.40072 0.88897 0.90955 0.78420 -0.15408 -0.28782 0.16955 1.17461 0.81413 0.77935 0.66245 0.86852 0.88858 0.75426 0.20304 0.12025 0.28781 1.17424 0.81437 0.72716 0.67913 0.89352 0.93602 0.87925 0.16708 0.20712 0.14918 1.17435 0.81396 0.74723 0.58507 0.89776 0.93597 0.79305 0.13931 0.20606 0.24905 1.17437 0.81405 0.74887 0.56430 0.91241 0.92153 0.78329 0.13021 0.12052 0.23773 1.17442 0.81392 0.76568 0.33885 0.88428 0.80955 0.84487 -0.03238 -0.01559 0.19053 1.17438 0.81404 0.75081 0.55395 0.91385 0.92244 0.78303 0.03043 0.15430 0.24073 1.17442 0.81395 0.76466 0.35674 0.77568 0.93400 0.82953 -0.02382 0.00169 0.19724 1.17438 0.81431 0.74662 0.69641 0.92750 0.95054 0.74780 0.18984 0.18656 0.09609 1.17438 0.81432 0.74663 0.69644 0.83175 0.97029 0.82374 0.14002 0.19679 0.13584 0.50751 0.21979 0.50898 0.22561 0.51128 0.24943 0.51209 0.25564 0.50554 0.18596 0.50485 0.24279 0.50724 0.25402 0.50880 0.25311 0.51043 0.22243 0.51495 0.24144 0.51131 0.23978 0.51403 0.25554 0.50967 0.23733 0.51268 0.26433 0.51411 0.25626 0.50960 0.23621 0.51272 0.26424 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S S O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.312041 0.119790 -0.206429 -0.306040 -0.300159 -0.035599 -0.412243 -0.557643 -0.562960 0.307345 0.547163 -0.552996 -0.627078 -0.541809 -0.407293 0.225862 -0.337955 0.175900 -0.530050 -0.530189 0.272700 0.265411 0.239292 0.232272 0.308502 0.252360 0.238747 0.238094 0.267145 0.243617 0.248917 0.230433 0.253007 0.222988 0.229623 0.254186 0.223046 0.00000 -1.51966085e-01 -5.99599818e-01 1.19750787e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3863 -1.5240 0.3044 1.6014 -105.8851 -143.4319 -133.1389 11.3538 -0.7460 7.0673 21.6002 -15.9466 -5.6536 11.3538 -0.7460 7.0673 154.7997 -94.4759 24.8417 113.8175 -61.7106 1.1153 50.7708 -25.5901 14.7189 11.7846 -10093.3967 -1952.1982 -409.6186 596.9854 -219.3548 254.9796 84.2712 -111.2623 69.0578 -2380.7539 -2029.6383 -386.8684 160.6453 -2.1195 103.9847 0 -1619.013053 7.357E-9 2.97E-5 16.059185,-11.8559004,-4.2032846,8.4412943,-0.5546159,5.2543954 C01 [X(C14H17N1O3S2)] -0.1519661 -0.5995998 0.1197508 @ -0.000020753 -0.000038848 0.000030457 0.000000396 0.000042044 0.000025431 -0.000020210 0.000011340 -0.000003242 0.000034748 0.000032405 -0.000017749 -0.000023160 -0.000021863 -0.000045635 -0.000079262 0.000068481 -0.000002124 0.000011659 0.000035860 0.000026690 0.000019853 -0.000002871 -0.000034924 0.000034230 0.000067622 -0.000033640 -0.000006516 0.000039016 0.000017209 -0.000006013 -0.000021762 0.000021031 0.000093184 -0.000165614 -0.000068895 -0.000038367 -0.000020449 0.000067122 0.000021705 -0.000004537 0.000010205 0.000016266 0.000016697 -0.000000067 -0.000057359 -0.000035463 0.000016373 -0.000018834 0.000002424 -0.000005592 0.000044287 0.000012773 0.000011461 -0.000025882 -0.000023404 -0.000010055 -0.000020184 0.000005478 0.000007643 0.000012976 0.000007895 0.000003836 -0.000004457 -0.000008568 0.000001455 -0.000001272 -0.000008511 -0.000000664 -0.000004532 -0.000003972 0.000008681 -0.000008741 -0.000013010 -0.000000392 0.000009497 0.000017379 -0.000007052 0.000000162 0.000009240 -0.000015365 0.000017661 0.000012459 0.000003613 0.000003706 -0.000009202 -0.000006674 0.000001373 0.000004447 0.000008709 -0.000003916 0.000004865 0.000004620 0.000009132 -0.000007426 -0.000001687 0.000002190 0.000013544 -0.000011252 0.000011062 0.000007079 -0.000022849 -0.000006054 -0.000000779 -0.000002315 0.000000138 -0.000019718 0.000006971 0.000001286 -0.000005051 0.000018666 294.2846999999998 AuxInfo=1/0/N:13,20,19,15,17,8,7,14,9,11,18,16,10,12,6,3,5,4,2,1/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,19.1/rA:37SS1O1OONCCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1;s3s6s9;s8;s1s2s6;s9;s11;s11;s4s14;s15;s5s16s17;s4;s5;s7;s7;s8;s8;s9;s13;s13;s13;s14;s15;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000211711 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H17NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2846999999998 0 1 AuxInfo=1/0/N:13,20,19,15,17,8,7,14,9,11,18,16,10,12,6,3,5,4,2,1/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,19.1/rA:37SS1O1OONCCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1;s3s6s9;s8;s1s2s6;s9;s11;s11;s4s14;s15;s5s16s17;s4;s5;s7;s7;s8;s8;s9;s13;s13;s13;s14;s15;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6943.inp" -scrdir="/scratch/" chk=000211711-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 000211711 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000036 0.079160 0.028287 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.636193e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1740.2796449455 250 572 250 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2846999999998 AuxInfo=1/0/N:13,20,19,15,17,8,7,14,9,11,18,16,10,12,6,3,5,4,2,1/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,19.1/rA:37SS1O1OONCCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1;s3s6s9;s8;s1s2s6;s9;s11;s11;s4s14;s15;s5s16s17;s4;s5;s7;s7;s8;s8;s9;s13;s13;s13;s14;s15;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.087883 0.000000 3.981734 5.105926 0.000000 9.118050 6.584564 8.216575 0.000000 10.464948 8.492766 8.407646 2.931096 0.000000 2.660932 2.758506 2.353552 6.955730 7.934794 0.000000 4.097964 3.191076 2.846635 5.639989 6.472043 1.483821 0.000000 4.866842 3.785528 3.520041 4.973954 5.785918 2.516103 1.553125 0.000000 1.905459 4.351721 2.461876 9.373845 10.191901 2.458733 3.851073 4.633551 0.000000 2.753261 4.028467 1.256623 8.091473 8.717314 1.415269 2.503884 3.343306 1.532523 0.000000 6.310856 4.801606 4.621947 3.734894 4.265043 3.848624 2.526015 1.521243 6.062436 4.673125 0.000000 1.825941 1.683606 3.593784 7.319566 8.739198 1.402586 2.524679 3.356804 2.689838 2.422148 4.685169 0.000000 2.876645 5.424903 3.062251 10.479218 11.136920 3.576112 4.852773 5.867772 1.540062 2.546188 7.189290 3.835697 0.000000 6.958771 4.849491 5.865196 2.423931 3.763579 4.678438 3.373562 2.551728 7.038756 5.737946 1.416730 5.209232 8.191845 0.000000 7.251739 6.074408 4.784650 4.239459 3.728138 4.671540 3.344403 2.556265 6.671976 5.188210 1.418739 5.739168 7.651260 2.438597 0.000000 8.331371 6.130633 6.988168 1.415379 2.487540 5.983494 4.595437 3.853728 8.353855 6.992225 2.461390 6.561871 9.438309 1.410403 2.824796 0.000000 8.582715 7.147168 6.110847 3.758286 2.427959 5.983305 4.580115 3.855147 8.050365 6.551711 2.459056 6.996309 8.978349 2.817892 1.411401 2.447970 0.000000 9.073521 7.187104 7.103769 2.484591 1.415298 6.555440 5.108242 4.371326 8.812623 7.354755 2.850318 7.363940 9.805310 2.453511 2.450186 1.425355 1.411294 0.000000 9.846068 7.222717 8.917482 1.482023 3.119829 7.660764 6.311192 5.949805 10.115668 8.813190 4.707821 8.020630 11.081416 3.493635 5.058871 2.438466 4.406210 3.107073 0.000000 11.306626 9.218076 9.457474 3.113686 1.482450 8.880659 7.466550 6.567310 11.135125 9.707341 5.080054 9.585103 12.194275 4.407313 4.699533 3.107572 3.499407 2.438885 3.508011 0.000000 4.390651 2.750481 3.822641 5.162651 6.329793 2.099598 1.102721 2.193106 4.521750 3.341698 2.770871 2.640726 5.435319 3.161101 3.747988 4.316829 4.773493 5.025452 5.678367 7.330449 0.000000 4.706560 4.181134 2.468080 5.999093 6.355549 2.092302 1.103285 2.193586 4.066984 2.582768 2.793680 3.349789 4.809938 3.818871 3.137146 4.836613 4.325565 5.062885 6.540820 7.491142 1.805708 0.000000 4.621027 3.234351 4.197029 4.985822 6.274039 2.735611 2.173015 1.104891 4.769459 3.736304 2.171295 3.114724 6.140067 2.697872 3.427704 4.090873 4.603185 4.875981 6.070407 6.876295 2.523675 3.091066 0.000000 4.953682 4.519868 3.050299 5.810213 6.261292 2.753095 2.174261 1.105420 4.380108 3.112347 2.170994 3.755067 5.628300 3.412472 2.718260 4.598766 4.103686 4.876916 6.844153 7.009921 3.092212 2.506833 1.790224 0.000000 2.465997 4.987076 2.809472 9.807073 10.562871 3.145449 4.453136 4.917840 1.103819 2.151045 6.382649 3.379764 2.188430 7.422194 6.947585 8.752542 8.353929 9.173091 10.668750 11.421312 5.241715 4.697772 4.987516 4.459285 0.000000 3.847098 6.229148 2.794885 10.736361 11.104239 4.023873 5.113787 6.058598 2.168541 2.760746 7.293502 4.589558 1.104645 8.418850 7.554479 9.600690 8.856461 9.809615 11.337823 12.198637 5.821965 4.860629 6.486761 5.674910 2.537764 0.000000 3.053564 5.206178 3.391818 10.285021 10.996945 3.570730 4.744357 5.978345 2.193938 2.833652 7.202566 3.765463 1.102994 8.106980 7.689037 9.303856 8.950069 9.701487 10.753042 12.119524 5.142105 4.653797 6.284976 5.918789 3.108391 1.793720 0.000000 3.111011 5.981657 4.077919 11.411341 12.174499 4.460830 5.823941 6.775410 2.189220 3.504162 8.154769 4.469967 1.102905 9.123731 8.672363 10.407281 10.018827 10.826627 12.040543 13.197206 6.367879 5.867962 6.935770 6.516289 2.514367 1.793238 1.790258 0.000000 6.578931 4.155791 6.156313 2.607200 4.637709 4.586429 3.481883 2.778528 6.951701 5.802864 2.192257 4.818026 8.162195 1.095991 3.442743 2.154187 3.913524 3.434135 3.669564 5.128156 3.072037 4.178580 2.514478 3.759902 7.357706 8.527887 8.053205 9.022480 0.000000 7.100006 6.401112 4.140408 5.335939 4.600947 4.552596 3.412721 2.762218 6.248817 4.766267 2.180350 5.774944 7.142998 3.434268 1.096511 3.921296 2.174273 3.439971 6.124094 5.585020 4.071988 2.981332 3.761419 2.524757 6.451322 6.911788 7.266162 8.167350 4.355678 0.000000 9.386156 8.139945 6.564635 4.634875 2.614635 6.763393 5.401481 4.745961 8.683793 7.170406 3.458900 7.871597 9.518314 3.912402 2.191751 3.429995 1.094773 2.155026 5.132795 3.679998 5.674199 4.980339 5.567348 4.827869 8.954361 9.280728 9.508994 10.574586 5.007814 2.526063 0.000000 10.536515 7.761929 9.881940 2.067294 3.924939 8.490314 7.202523 6.808659 10.946372 9.701730 5.630180 8.721017 11.946876 4.322321 6.070732 3.331211 5.418408 4.067113 1.100598 3.971738 6.513710 7.518248 6.798224 7.726758 11.493994 12.261054 11.607925 12.872945 4.305518 7.151241 6.130712 0.000000 10.488333 8.025849 9.164578 2.143381 2.430885 8.157021 6.735630 6.371225 10.584481 9.205315 5.001108 8.669297 11.490201 3.979123 5.041290 2.721541 4.130322 2.845078 1.104951 2.954341 6.198169 6.799384 6.648314 7.170946 11.129809 11.650204 11.164157 12.492663 4.404579 6.056416 4.653437 1.813657 0.000000 9.230846 6.590124 8.448825 2.131421 3.772598 7.100108 5.794687 5.695750 9.549978 8.284202 4.605584 7.412156 10.429010 3.469685 5.064381 2.748433 4.613961 3.514269 1.106574 4.441396 5.037941 6.012708 5.845529 6.665175 10.191741 10.725285 10.017109 11.381183 3.540152 6.079224 5.390508 1.806631 1.809310 0.000000 12.319318 10.195193 10.382947 3.921921 2.067663 9.860727 8.421913 7.598300 12.124994 10.675215 6.093432 10.582457 13.134627 5.420573 5.624031 4.069078 4.328557 3.331523 3.975946 1.100651 8.249052 8.381488 7.941896 8.040917 12.437754 13.112032 13.022469 14.155565 6.127319 6.461602 4.317634 4.300960 3.221884 4.929232 0.000000 11.075704 8.787984 9.613185 2.422216 2.143422 8.774123 7.401226 6.481891 11.088884 9.721290 5.058039 9.329289 12.211837 4.129176 4.987405 2.845102 3.982608 2.721349 2.948016 1.104846 7.160518 7.578194 6.625048 7.036939 11.389226 12.314339 12.120802 13.180281 4.645216 5.973123 4.412131 3.211426 2.692160 3.981621 1.813656 0.000000 11.336091 9.439324 9.351412 3.761710 2.131773 8.931737 7.571399 6.510151 11.071519 9.659902 5.083222 9.687025 12.178128 4.612402 4.599820 3.511294 3.476974 2.748919 4.438276 1.106529 7.584971 7.596314 6.817623 6.796337 11.254302 12.133545 12.201969 13.163708 5.382387 5.373445 3.552095 4.921322 3.986503 5.333969 1.807136 1.808912 0.000000 C14H17NO3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2846999999998 AuxInfo=1/0/N:13,20,19,15,17,8,7,14,9,11,18,16,10,12,6,3,5,4,2,1/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,19.1/rA:37SS1O1OONCCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1;s3s6s9;s8;s1s2s6;s9;s11;s11;s4s14;s15;s5s16s17;s4;s5;s7;s7;s8;s8;s9;s13;s13;s13;s14;s15;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6568066 0.1100262 0.0973328 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 65449 LenC2= 10698 LenP2D= 32977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.27D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1618.67325069126 -1618.20465379112 0.468596900134 -1618.82798609992 -0.623332308799 -1618.94147913721 -0.113493037290 -1618.99175868449 -0.050279547284 -1619.01171537386 -0.019956689369 -1619.01282030408 -0.001104930220 -1619.01302007567 -0.000199771584 -1619.01305783036 -0.000037754694 -1619.01306435768 -0.000006527320 -1619.01301720820 0.000047149482 -1619.01301704845 0.000000159747 -1619.01301752055 -0.000000472095 -1619.01301777406 -0.000000253510 -1619.01301784680 -0.000000072746 -1619.01301785065 -0.000000003843 -1619.01301785092 -0.000000000275 -1619.01301785096 -0.000000000039 -1619.01301785099 -0.000000000034 -1619.01301785 19 1.612956329981e+03 -7.291920215666e+03 2.319671222888e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128622. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 6.00D+02 1.04D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 2.34D+02 3.66D+00. 111 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 1.63D+00 1.89D-01. 111 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 1.19D-03 2.93D-03. 83 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.76D-07 3.63D-05. 12 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 1.60D-11 2.63D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 2.87D-15 6.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 541 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.160 22.648 225.644 12.233 -2.917 113.178 455.954 71.445 543.521 43.027 -19.858 187.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2933.500S 2017-11-19T08:18:34.000+01:00 -88.12609 -88.06787 -18.78248 -18.78145 -18.78125 -14.08791 -10.04268 -10.02339 -9.97554 -9.96138 -9.96059 -9.95229 -9.94035 -9.94029 -9.92010 -9.91948 -9.91271 -9.90889 -9.90768 -9.90683 -7.72728 -7.66973 -5.75000 -5.74555 -5.73712 -5.69296 -5.68696 -5.68007 -0.99728 -0.96363 -0.94366 -0.91973 -0.78757 -0.77844 -0.73873 -0.72149 -0.68436 -0.68105 -0.66483 -0.63457 -0.62161 -0.61097 -0.58992 -0.57513 -0.55398 -0.52148 -0.50568 -0.47116 -0.45731 -0.45182 -0.44758 -0.44146 -0.42932 -0.41114 -0.41014 -0.40279 -0.39874 -0.39603 -0.38695 -0.38482 -0.37866 -0.37803 -0.37312 -0.35664 -0.35066 -0.34480 -0.34296 -0.33407 -0.33049 -0.32468 -0.31813 -0.31254 -0.29779 -0.28515 -0.25370 -0.24849 -0.24496 -0.22948 -0.22394 -0.20957 -0.20494 -0.19979 -0.10692 -0.04979 -0.04095 -0.03846 -0.03522 0.00095 0.03118 0.05588 0.06720 0.07016 0.08273 0.09247 0.09452 0.10298 0.10675 0.11141 0.12100 0.12401 0.13104 0.13628 0.14288 0.15143 0.15280 0.15707 0.15959 0.16033 0.16322 0.16554 0.16782 0.17435 0.18001 0.18991 0.19204 0.20245 0.20711 0.21681 0.22638 0.23171 0.23513 0.24077 0.24483 0.25539 0.26424 0.26808 0.28184 0.28557 0.29074 0.29733 0.30212 0.30595 0.31194 0.32413 0.32628 0.33104 0.34118 0.35267 0.35383 0.35619 0.36778 0.37128 0.38485 0.38686 0.39185 0.39848 0.40274 0.41093 0.42997 0.43436 0.44099 0.44519 0.45562 0.46004 0.47035 0.47877 0.50219 0.51141 0.51619 0.52700 0.54599 0.54896 0.55975 0.56866 0.58706 0.59409 0.59567 0.61067 0.62563 0.63471 0.64278 0.66785 0.68076 0.69131 0.70359 0.73561 0.75727 0.76482 0.76845 0.78251 0.78881 0.82423 0.83200 0.83976 0.85578 0.87251 0.88919 0.89918 0.91691 0.92310 0.92456 0.94835 0.96160 0.97365 0.98838 0.99760 1.01475 1.02612 1.03755 1.06889 1.07369 1.08014 1.09404 1.10071 1.10450 1.12498 1.12980 1.14157 1.15002 1.17058 1.17849 1.19869 1.20859 1.25143 1.29176 1.32677 1.34516 1.42432 1.47672 1.67242 1.72247 1.75324 5.09311 5.09767 5.11688 5.15224 5.18169 5.20805 7.32071 7.46636 22.29963 22.37043 22.40103 22.51178 22.51499 22.53638 22.55091 22.56333 22.58762 22.60660 22.63852 22.67179 22.70749 22.78286 31.44689 41.52340 41.55015 41.56474 191.55056 191.72613 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S S O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.312064 0.119793 -0.206463 -0.306055 -0.300174 -0.035595 -0.412116 -0.557664 -0.562880 0.307410 0.547345 -0.553127 -0.627070 -0.541828 -0.407404 0.225882 -0.337949 0.175926 -0.530052 -0.530213 0.272682 0.265348 0.239274 0.232257 0.308472 0.252358 0.238747 0.238086 0.267138 0.243620 0.248908 0.230432 0.253008 0.222980 0.229625 0.254188 0.223050 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S O O O N C C C C C C C C C C C C C C 0.312064 0.119793 -0.206463 -0.306055 -0.300174 -0.035595 0.125914 -0.086133 -0.254408 0.307410 0.547345 -0.553127 0.102120 -0.274690 -0.163784 0.225882 -0.089041 0.175926 0.176368 0.176649 0.00000 -1.33860229e-01 -6.10791913e-01 7.79347385e-02 2.81159567e+02 2.26481231e+01 2.25643952e+02 1.22330183e+01 -2.91672056e+00 1.13178208e+02 -13.5223 -8.1113 -0.0016 -0.0014 -0.0003 5.6840 5.7584 21.1025 32.0333 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.0689 21.0040 31.9559 43.1274 58.8330 66.0181 86.8307 102.5592 115.9448 119.5966 156.2620 161.5646 174.3177 216.6517 222.1064 241.3933 258.7440 279.1217 283.1219 306.1290 334.2977 341.8722 353.4890 399.6559 402.9289 431.3651 464.7960 491.0013 503.2056 517.6533 558.0742 573.8608 588.6511 650.1114 675.8412 706.5320 709.6821 737.5741 750.2850 776.3597 829.3500 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