Gaussian 09 GINC-KIMIK2031 CBGUSER 000272261 EM64L-G09RevD.01 14-Mar-2018 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 262.2196999999998 0 1 AuxInfo=1/0/N:18,19,13,14,10,11,15,16,8,9,12,7,17,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34SO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s6;s6;s7;s7;;s10s12;s11s12;s8;s9;s4s15s16;s12;s4;s5;s8;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20267.inp" -scrdir="/scratch/" chk=000272261.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 000272261 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 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 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 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 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 1 1 1 1 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 18 18 18 19 19 19 2 3 5 6 17 19 7 20 8 9 10 11 15 21 16 22 13 23 14 24 13 14 18 25 26 17 27 17 28 29 30 31 32 33 34 1.4502 1.4457 1.7253 1.7141 1.366 1.4514 1.4206 1.0276 1.3991 1.4072 1.407 1.4129 1.3948 1.0973 1.3858 1.098 1.3949 1.0947 1.3923 1.0867 1.4024 1.405 1.4946 1.0897 1.0893 1.4043 1.0848 1.415 1.0882 1.0984 1.0973 1.0998 1.0938 1.0987 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 17 1 1 7 1 1 8 5 5 10 6 6 15 6 6 16 7 7 13 7 7 14 13 13 14 10 10 12 11 11 12 8 8 17 9 9 17 4 4 15 12 12 12 29 29 30 4 4 4 32 32 33 1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 5 6 5 6 6 19 7 20 20 8 9 9 10 11 11 15 21 21 16 22 22 13 23 23 14 24 24 14 18 18 12 25 25 12 26 26 17 27 27 17 28 28 15 16 16 29 30 31 30 31 31 32 33 34 33 34 34 120.9322 102.4559 109.8169 108.9471 109.2918 103.9129 118.3922 125.9888 118.5754 115.3198 120.5623 119.5276 119.9069 121.7539 118.4937 119.7496 120.8697 120.0036 119.1261 120.6187 119.6815 119.6979 119.6398 121.0159 119.2764 119.7865 120.3759 119.8374 119.0323 120.9235 120.0388 121.001 119.0843 119.9106 120.7746 119.4707 119.7547 118.3003 120.0535 121.6461 118.5333 121.9699 119.4965 125.5356 112.6961 121.7682 111.622 112.6134 110.9125 107.04 107.3566 107.0101 110.2684 101.6137 110.2773 111.0104 112.1618 111.0313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 6 6 2 2 3 3 5 5 19 19 17 17 17 1 1 20 20 1 1 9 9 1 1 8 8 5 5 11 11 5 5 10 10 6 6 21 21 6 6 22 22 7 7 23 23 7 7 24 24 14 14 18 18 13 13 18 18 13 13 13 14 14 14 8 8 27 27 9 9 28 28 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 17 17 19 19 19 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 18 18 18 18 18 18 17 17 17 17 17 17 17 17 7 20 7 20 7 20 8 9 8 9 8 9 15 16 32 33 34 10 11 10 11 15 21 15 21 16 22 16 22 13 23 13 23 14 24 14 24 17 27 17 27 17 28 17 28 12 25 12 25 12 26 12 26 10 25 10 25 11 26 11 26 29 30 31 29 30 31 4 16 4 16 4 15 4 15 -170.3321 5.5565 -41.1048 134.7838 75.3124 -108.799 164.5808 -14.7685 29.7495 -149.5998 -86.4258 94.2249 -0.1192 179.7853 -62.2072 -179.9878 62.2038 18.0843 -161.3163 -157.9216 22.6778 -179.9276 -0.227 -0.5808 179.1198 179.9181 0.4333 0.5645 -178.9203 -178.0213 4.9967 1.372 -175.61 178.3485 -1.5082 -1.0645 179.0789 0.1841 -179.8888 -179.5191 0.4081 -0.1536 -179.9419 179.3311 -0.4572 -0.5672 -179.8333 176.4675 -2.7985 -0.0577 179.9561 179.7998 -0.1865 -0.5462 178.7138 -179.7007 -0.4407 0.8601 -179.1537 -179.9777 0.0085 -130.3526 -9.9166 109.9786 50.5013 170.9374 -69.1675 -179.8688 0.2349 0.2053 -179.6911 179.8417 -0.2497 -0.3646 179.544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 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= 11026 NPrTT= 55721 LenC2= 9637 LenP2D= 30586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.95D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00202 0.00639 0.00990 0.01039 0.01099 0.01623 0.01751 0.01862 0.01881 0.01969 0.02040 0.02055 0.02074 0.02085 0.02109 0.02119 0.02121 0.02128 0.02138 0.02159 0.02191 0.02234 0.02276 0.02314 0.06479 0.07208 0.07268 0.08979 0.09993 0.10167 0.10617 0.11452 0.12044 0.14221 0.15728 0.15855 0.15976 0.15981 0.15985 0.15996 0.16002 0.16009 0.16029 0.16032 0.16069 0.16106 0.16374 0.16896 0.18492 0.21421 0.22017 0.22071 0.22881 0.23473 0.24020 0.24750 0.24962 0.25239 0.25661 0.26650 0.27606 0.28990 0.33144 0.33700 0.33846 0.33887 0.33905 0.33983 0.34043 0.34342 0.34378 0.34585 0.34876 0.34940 0.35038 0.35380 0.35597 0.38920 0.40775 0.40835 0.41663 0.42012 0.43737 0.44156 0.44491 0.44780 0.44867 0.45179 0.45685 0.46144 0.47204 0.48805 0.50571 0.52735 0.92959 RFO step: Lambda=-7.41917016D-09. 1 2 3 0.00479577 0.00004293 0.00000000 0.00004146 0.00000003 0.00000003 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 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 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 3.07274 3.06906 3.72461 3.55844 2.63641 2.77433 2.68468 1.96090 2.65234 2.66412 2.69207 2.69053 2.66835 2.06851 2.65419 2.06901 2.65817 2.06716 2.66415 2.07438 2.68852 2.68215 2.86836 2.07263 2.07229 2.68362 2.06606 2.68734 2.06659 2.08593 2.08809 2.09296 2.09122 2.07722 2.09144 2.15601 1.80333 1.88178 1.83775 1.87071 1.90307 2.05942 2.02282 1.78995 1.99449 2.07170 2.06287 2.14860 2.07072 2.13278 2.07885 2.06891 2.09871 2.11528 2.06306 2.10145 2.11803 2.09223 2.07324 2.11766 2.09813 2.08941 2.09552 2.06046 2.10888 2.11363 2.12137 2.08030 2.08126 2.11433 2.08468 2.08409 2.08522 2.08032 2.11763 2.09394 2.11875 2.07045 2.17108 2.00550 2.10658 1.94828 1.94680 1.93732 1.88657 1.87368 1.86754 1.93973 1.83229 1.94025 1.91586 1.91798 1.91606 2.95362 0.76853 -1.04688 3.05121 0.95557 -1.22952 2.77262 -0.36368 0.41699 -2.71931 -1.56401 1.58287 -0.00600 3.12711 -1.07105 -3.14124 1.07125 1.23305 -1.95269 -2.97399 0.12345 3.14065 -0.02662 -0.00651 3.10940 3.14001 0.03655 0.00395 -3.09950 3.09115 -0.03974 -0.00769 -3.13858 -3.05623 0.06794 0.04102 -3.11800 0.00003 3.13647 -3.11563 0.02080 0.00504 -3.12695 3.10812 -0.02388 -0.02490 3.14138 3.10571 -0.01119 -0.04274 3.11315 3.11634 -0.01096 0.02362 3.14052 -3.09554 0.02136 0.01037 3.13767 3.12946 -0.02643 -2.83727 -0.72465 1.35626 0.32745 2.44007 -1.76221 3.14144 0.00878 0.00511 -3.12754 3.13831 -0.01142 -0.01262 3.12084 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00003 0.00004 0.00024 -0.00030 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00053 -0.00052 -0.00052 -0.00051 -0.00051 -0.00050 -0.00008 -0.00014 -0.00011 -0.00016 -0.00014 -0.00019 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00008 -0.00002 -0.00013 -0.00006 -0.00005 0.00000 0.00001 0.00006 0.00006 0.00001 0.00000 -0.00014 -0.00009 -0.00004 0.00001 0.00013 0.00012 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00007 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00005 -0.00004 -0.01809 -0.01801 -0.01841 -0.01806 -0.01798 -0.01837 0.00003 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 3.07276 3.06904 3.72458 3.55838 2.63641 2.77433 2.68468 1.96091 2.65234 2.66412 2.69218 2.69041 2.66835 2.06851 2.65419 2.06901 2.65803 2.06717 2.66430 2.07438 2.68867 2.68200 2.86835 2.07266 2.07226 2.68362 2.06606 2.68734 2.06660 2.08582 2.08820 2.09298 2.09122 2.07722 2.09144 2.15598 1.80334 1.88182 1.83781 1.87075 1.90292 2.05942 2.02279 1.78992 1.99452 2.07173 2.06285 2.14859 2.07072 2.13278 2.07886 2.06891 2.09871 2.11526 2.06307 2.10145 2.11802 2.09224 2.07320 2.11769 2.09812 2.08945 2.09549 2.06046 2.10860 2.11391 2.12136 2.08032 2.08124 2.11434 2.08467 2.08409 2.08522 2.08033 2.11762 2.09394 2.11875 2.07045 2.17108 2.00550 2.10657 1.94833 1.94680 1.93729 1.88661 1.87392 1.86724 1.93972 1.83229 1.94024 1.91586 1.91798 1.91606 2.95309 0.76801 -1.04740 3.05070 0.95506 -1.23002 2.77254 -0.36382 0.41688 -2.71947 -1.56415 1.58268 -0.00602 3.12712 -1.07105 -3.14123 1.07126 1.23307 -1.95277 -2.97401 0.12333 3.14059 -0.02667 -0.00652 3.10941 3.14007 0.03661 0.00396 -3.09950 3.09101 -0.03983 -0.00773 -3.13856 -3.05610 0.06806 0.04104 -3.11798 0.00003 3.13648 -3.11564 0.02081 0.00505 -3.12696 3.10812 -0.02388 -0.02487 3.14145 3.10569 -0.01118 -0.04274 3.11314 3.11635 -0.01095 0.02362 3.14047 -3.09551 0.02135 0.01035 3.13766 3.12941 -0.02647 -2.85536 -0.74266 1.33786 0.30939 2.42209 -1.78058 3.14147 0.00879 0.00513 -3.12754 3.13828 -0.01142 -0.01263 3.12084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.033738 0.004796 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.180086e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 18 18 18 19 19 19 2 3 5 6 17 19 7 20 8 9 10 11 15 21 16 22 13 23 14 24 13 14 18 25 26 17 27 17 28 29 30 31 32 33 34 1.626 1.6241 1.971 1.883 1.3951 1.4681 1.4207 1.0377 1.4036 1.4098 1.4246 1.4238 1.412 1.0946 1.4045 1.0949 1.4066 1.0939 1.4098 1.0977 1.4227 1.4193 1.5179 1.0968 1.0966 1.4201 1.0933 1.4221 1.0936 1.1038 1.105 1.1075 1.1066 1.0992 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 17 1 1 7 1 1 8 5 5 10 6 6 15 6 6 16 7 7 13 7 7 14 13 13 14 10 10 12 11 11 12 8 8 17 9 9 17 4 4 15 12 12 12 29 29 30 4 4 4 32 32 33 1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 5 6 5 6 6 19 7 20 20 8 9 9 10 11 11 15 21 21 16 22 22 13 23 23 14 24 24 14 18 18 12 25 25 12 26 26 17 27 27 17 28 28 15 16 16 29 30 31 30 31 31 32 33 34 33 34 34 123.5301 103.3234 107.818 105.2951 107.1837 109.038 117.9963 115.8992 102.5566 114.276 118.6999 118.1935 123.1059 118.6437 122.1993 119.1095 118.5396 120.2473 121.1963 118.2046 120.4041 121.3543 119.8759 118.7879 121.3333 120.214 119.7142 120.0643 118.0555 120.8297 121.102 121.5453 119.1926 119.2472 121.142 119.4436 119.4094 119.4744 119.1937 121.3312 119.9742 121.3956 118.628 124.3934 114.9068 120.6979 111.6284 111.5431 111.0 108.0926 107.3538 107.0022 111.1381 104.9823 111.1679 109.7706 109.892 109.7821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 6 6 2 2 3 3 5 5 19 19 17 17 17 1 1 20 20 1 1 9 9 1 1 8 8 5 5 11 11 5 5 10 10 6 6 21 21 6 6 22 22 7 7 23 23 7 7 24 24 14 14 18 18 13 13 18 18 13 13 13 14 14 14 8 8 27 27 9 9 28 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 17 17 19 19 19 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 18 18 18 18 18 18 17 17 17 17 17 17 17 7 20 7 20 7 20 8 9 8 9 8 9 15 16 32 33 34 10 11 10 11 15 21 15 21 16 22 16 22 13 23 13 23 14 24 14 24 17 27 17 27 17 28 17 28 12 25 12 25 12 26 12 26 10 25 10 25 11 26 11 26 29 30 31 29 30 31 4 16 4 16 4 15 4 169.2301 44.0336 -59.9819 174.8216 54.7502 -70.4463 158.8596 -20.8373 23.892 -155.805 -89.6113 90.6918 -0.3439 179.1704 -61.3668 -179.9797 61.3784 70.6486 -111.8809 -170.3971 7.0734 179.9457 -1.5253 -0.3732 178.1558 179.9091 2.0944 0.2265 -177.5883 177.1098 -2.277 -0.4404 -179.8272 -175.1089 3.8928 2.3503 -178.6481 0.0019 179.7064 -178.5125 1.192 0.289 -179.1609 178.082 -1.368 -1.4265 179.9878 177.9443 -0.6414 -2.4488 178.3704 178.5531 -0.6277 1.3533 179.9383 -177.3611 1.2239 0.5939 179.775 179.3047 -1.5142 -162.5634 -41.5194 77.708 18.7615 139.8056 -100.967 179.991 0.5033 0.293 -179.1947 179.812 -0.6541 -0.7229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 262.2196999999998 AuxInfo=1/0/N:18,19,13,14,10,11,15,16,8,9,12,7,17,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34SO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s6;s6;s7;s7;;s10s12;s11s12;s8;s9;s4s15s16;s12;s4;s5;s8;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450157 0.000000 1.445750 2.519626 0.000000 5.851627 6.450012 6.507642 0.000000 1.725261 2.481681 2.585825 6.490863 0.000000 1.714064 2.593515 2.581790 4.138783 2.708624 0.000000 2.806268 3.845605 3.162298 6.819922 1.420615 3.457393 0.000000 2.708177 3.871801 2.981095 3.694730 3.474411 1.399084 3.710181 0.000000 2.701053 2.921534 3.816807 3.594513 3.545678 1.407190 4.466440 2.429168 0.000000 3.206998 4.500755 2.945293 6.961105 2.470167 3.753593 1.407023 3.561606 5.011168 0.000000 4.054348 4.896579 4.565526 7.407903 2.435101 4.524360 1.412942 4.757649 5.301591 2.439077 0.000000 5.443434 6.626399 5.375786 8.149249 4.233020 5.737061 2.813120 5.382126 6.793425 2.434617 2.431914 0.000000 4.588568 5.888352 4.249761 7.631325 3.734626 4.944241 2.422119 4.493735 6.167880 1.394889 2.798166 1.402360 0.000000 5.211330 6.192786 5.488756 8.042587 3.711606 5.549523 2.426777 5.486297 6.406413 2.802875 1.392255 1.405016 2.419318 0.000000 4.007937 5.011005 4.350735 2.463347 4.686316 2.430093 4.838519 1.394783 2.816461 4.699691 5.678900 6.159310 5.407836 6.275363 0.000000 3.994060 4.299271 4.960668 2.315191 4.731852 2.426341 5.441014 2.810686 1.385815 5.883170 6.141859 7.435630 6.875306 7.099473 2.463104 0.000000 4.492672 5.161879 5.158054 1.366040 5.188039 2.778641 5.579919 2.403067 2.407543 5.733490 6.292056 7.136014 6.528043 7.024123 1.404311 1.415049 0.000000 6.902928 8.113693 6.739641 9.134935 5.727420 7.107203 4.307681 6.596968 8.156069 3.805890 3.796270 1.494578 2.520824 2.512012 7.220258 8.682487 8.240179 0.000000 6.761996 7.551733 7.199544 1.451422 7.351873 5.073057 7.451665 4.267330 4.823169 7.368406 8.014086 8.347901 7.825220 8.436748 2.875525 3.666015 2.420384 9.148157 0.000000 2.393457 2.583510 3.411552 7.019058 1.027643 3.385504 2.079158 4.331234 3.903761 3.334232 2.588101 4.754233 4.486515 3.967156 5.457153 5.111353 5.765284 6.223814 7.988352 0.000000 2.867951 4.226415 2.644468 4.604783 3.511141 2.167243 3.448296 1.097316 3.424667 2.903614 4.591443 4.800969 3.735460 5.151060 2.153933 3.907957 3.398571 5.955135 4.940101 4.490983 0.000000 2.846881 2.509605 4.129218 4.467009 3.629242 2.171645 4.781915 3.421800 1.098016 5.525209 5.549617 7.323820 6.761592 6.782725 3.914364 2.152639 3.408273 8.742241 5.785650 3.720863 4.328101 0.000000 2.852875 4.200195 2.152308 6.876864 2.733673 3.495523 2.183017 3.250739 4.867168 1.094744 3.438176 3.418193 2.153533 3.896175 4.493078 5.780588 5.607067 4.673018 7.274335 3.696791 2.435577 5.409175 0.000000 4.349655 4.909734 5.118374 7.608497 2.658595 4.817965 2.174920 5.279076 5.342940 3.426454 1.086726 3.413803 3.884875 2.150559 6.141010 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5.207952 2.374823 5.119332 2.414936 5.420449 2.840893 1.404539 6.319327 5.371838 7.057682 7.053096 6.257871 2.470018 0.000000 4.664381 5.386324 5.376283 1.395129 5.624116 2.781347 5.612360 2.446187 2.447621 6.279076 5.502759 6.740191 6.784608 6.116866 1.420111 1.422079 0.000000 6.943794 8.390635 6.800777 8.538657 5.796202 6.905379 4.378287 6.328060 7.848254 3.857544 3.857588 1.517872 2.557624 2.558158 6.798064 8.228646 7.742336 0.000000 6.942232 7.798646 7.368617 1.468114 7.802778 5.091466 7.501462 4.300314 4.899948 7.952285 7.190811 7.864251 8.103491 7.404848 2.889156 3.726551 2.454518 8.491271 0.000000 2.418840 2.799395 3.678438 6.859167 1.037665 3.299734 2.075385 4.271301 3.688597 3.345404 2.622102 4.811878 4.516179 4.017201 5.343717 4.884717 5.592065 6.307659 7.845651 0.000000 2.945317 4.419987 2.653292 4.669065 3.893708 2.171628 3.625406 1.094611 3.456346 3.584466 4.216890 4.717188 4.147010 4.733800 2.189333 3.934930 3.448179 5.832181 4.979565 4.504433 0.000000 2.942193 2.633142 4.394416 4.558092 3.913145 2.179130 4.739341 3.456608 1.094872 5.804312 5.007748 7.092130 6.870624 6.239948 3.942986 2.184442 3.449884 8.483638 5.872336 3.490980 4.345303 0.000000 3.290741 4.626525 2.638496 7.983939 2.648458 4.383591 2.174151 4.373960 5.641744 1.093893 3.441266 3.464785 2.185307 3.920470 5.655398 6.676963 6.680309 4.740882 8.428102 3.667024 3.683047 5.992030 0.000000 4.110996 4.949969 5.111456 6.325812 2.737202 4.031731 2.186653 4.443328 4.340006 3.451238 1.097713 3.455724 3.915615 2.177868 5.078860 4.985868 5.315305 4.734919 7.092222 2.434409 4.710049 4.546044 4.347663 0.000000 5.442354 6.931440 4.792052 8.595735 4.609653 5.929704 3.440508 5.422761 7.175195 2.164853 3.914800 2.179862 1.096790 3.431982 6.335350 7.881681 7.510360 2.758406 8.679864 5.471363 4.606848 7.750176 2.510571 5.012371 0.000000 5.991471 7.159593 6.509621 7.164390 4.654528 5.719147 3.446555 5.539440 6.249260 3.923413 2.170261 2.178446 3.433449 1.096606 5.902614 6.571616 6.401853 2.763594 7.480382 4.724717 5.519183 6.727867 5.016978 2.498813 4.342070 0.000000 5.004816 6.202134 5.081219 2.785184 5.889348 3.409940 5.488318 2.166832 3.942075 5.663942 5.500398 5.911061 5.850735 5.734979 1.093310 3.467005 2.196979 6.679832 2.588367 6.211321 2.512427 5.036060 6.022416 5.727189 6.326625 6.129943 0.000000 5.019495 5.101541 6.189801 2.551980 5.920531 3.421499 6.297001 3.933956 2.183808 7.293245 6.140587 7.950091 8.031759 7.041218 3.448289 1.093595 2.169906 9.099420 4.017917 5.537069 5.028037 2.544032 7.676030 5.603092 8.898459 7.245532 4.356392 0.000000 7.450383 8.859633 7.476511 8.331831 6.306538 7.186518 4.901792 6.592485 7.983372 4.640329 4.089541 2.181164 3.461244 2.689379 6.865096 8.207807 7.679728 1.103828 8.237184 6.680250 6.241146 8.641548 5.607517 4.779960 3.801435 2.452723 6.715258 8.999006 0.000000 7.206598 8.739619 6.846165 8.606073 6.300423 7.108276 4.902352 6.348793 8.149200 4.151201 4.582782 2.180970 2.775895 3.391171 6.769686 8.477634 7.843280 1.104968 8.403021 6.920828 5.725776 8.872816 4.886212 5.517764 2.615043 3.690601 6.498124 9.401708 1.788003 0.000000 7.568652 8.953100 7.396487 9.589810 6.244051 7.735606 4.868169 7.258905 8.687364 4.283607 4.411627 2.176124 3.002326 3.167947 7.821527 9.159223 8.755641 1.107549 9.584858 6.752326 6.730898 9.243020 5.089596 5.278264 3.044669 3.335807 7.745565 10.020224 1.781685 1.778573 0.000000 6.931402 7.822100 7.149558 2.133480 7.990973 5.149068 7.724974 4.227760 5.131896 8.026849 7.597685 8.130634 8.202907 7.828237 2.879293 4.094246 2.779413 8.766105 1.106628 8.146432 4.773626 6.134601 8.379958 7.616627 8.674210 8.028436 2.388298 4.508474 8.623184 8.562419 9.862536 0.000000 7.936019 8.698327 8.429478 2.048909 8.775753 6.064140 8.490081 5.364281 5.711400 8.994556 8.092698 8.796591 9.118850 8.278358 3.959367 4.422954 3.325004 9.357739 1.099217 8.747424 6.074407 6.606691 9.500130 7.912697 9.709032 8.253823 3.682344 4.471205 9.015942 9.285555 10.450610 1.804391 0.000000 6.932358 7.953412 7.305648 2.133938 7.557610 5.150276 7.066802 4.225676 5.138326 7.452951 6.637697 7.081684 7.440072 6.671561 2.875403 4.103097 2.780003 7.583495 1.106741 7.645403 4.778981 6.153467 8.022369 6.611141 8.000140 6.679339 2.382432 4.526479 7.268641 7.483614 8.682458 1.811888 1.804611 0.000000 0.3940203 0.2343044 0.1682421 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= 221 221 221 221 221 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 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= 11026 NPrTT= 55721 LenC2= 9652 LenP2D= 30450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.02D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1218.98095311591 -1218.94941969588 0.031533420034 -1219.36865649445 -0.419236798572 -1219.42900091967 -0.060344425220 -1219.57565632470 -0.146655405036 -1219.58446899632 -0.008812671614 -1219.58645622097 -0.001987224657 -1219.58691949840 -0.000463277420 -1219.58695292513 -0.000033426733 -1219.58695471432 -0.000001789196 -1219.58700896176 -0.000054247440 -1219.58700999758 -0.000001035813 -1219.58700969155 0.000000306029 -1219.58701013129 -0.000000439745 -1219.58701013797 -0.000000006679 -1219.58701013891 -0.000000000932 -1219.58701013895 -0.000000000042 -1219.58701013900 -0.000000000049 -1219.58701013897 0.000000000028 -1219.58701014 19 1.216483845334e+03 -5.965550791023e+03 1.977329422377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.30909389e-01 2.57867969e+00 3.28800920e-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 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 -0.007373780 0.091146560 0.066616513 0.056101424 -0.146555406 0.086598629 -0.068444817 -0.013210239 -0.170081137 0.010616341 0.004911728 0.003685274 -0.037262467 0.018155345 0.027025378 0.047498408 0.042823451 -0.001515738 0.009356072 -0.007816019 0.001677095 -0.014833054 0.000146821 -0.010720399 -0.001985291 -0.015308668 0.012535972 0.003545281 -0.004825707 -0.010505499 0.003131868 -0.004197421 0.001396902 -0.003162153 0.006426402 -0.003397720 -0.001028293 0.002880559 -0.001559841 -0.002902683 0.000892927 0.002704018 0.002180879 0.002202338 0.000219223 -0.003313689 0.000480430 -0.003134145 0.004143145 -0.006445454 0.008780707 -0.007154516 0.007977462 -0.002096988 0.011132757 0.000312866 0.007957997 0.008839005 -0.004126853 -0.006124997 0.001567818 -0.001337753 0.000768232 -0.001187804 0.000447080 -0.001802622 -0.000547729 -0.000574994 0.002507586 0.002735309 -0.002310147 0.006216089 -0.001345732 0.001722092 -0.003932572 -0.002293015 0.002748554 0.003619684 -0.000416151 0.004047513 -0.003514224 0.002533609 0.000568158 0.001165133 0.000226908 0.004016725 0.003380221 0.000700591 0.000191041 -0.004433322 -0.005156160 0.000325997 0.001362803 -0.000181663 0.001432409 -0.008388157 -0.000568169 0.006224029 -0.005241498 -0.005152251 0.006628175 -0.001768597 0.170081137 0.029305271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1219.66042621272 -1219.66051200718 -0.000085794464 -1219.66055751028 -0.000045503100 -1219.66055727999 0.000000230288 -1219.66055795945 -0.000000679457 -1219.66055827787 -0.000000318420 -1219.66055848050 -0.000000202625 -1219.66055848294 -0.000000002446 -1219.66055848325 -0.000000000303 -1219.66055848341 -0.000000000160 -1219.66055848344 -0.000000000036 -1219.66055848 11 1.214582284777e+03 -5.880909058194e+03 1.936602440048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.290761 -18.817457 -18.765345 -18.764848 -14.032947 -9.994529 -9.969943 -9.958483 -9.952477 -9.942040 -9.941072 -9.935516 -9.931833 -9.926302 -9.919556 -9.914918 -9.911779 -9.910559 -9.900857 -7.882192 -5.902320 -5.899927 -5.899407 -0.994238 -0.970203 -0.880928 -0.845171 -0.809707 -0.775887 -0.723527 -0.711030 -0.696542 -0.684984 -0.667634 -0.628563 -0.609340 -0.583976 -0.562838 -0.549924 -0.532597 -0.507037 -0.481786 -0.471910 -0.458425 -0.439508 -0.433874 -0.428374 -0.427009 -0.415318 -0.409050 -0.399075 -0.391885 -0.384469 -0.381956 -0.380788 -0.378735 -0.364801 -0.349742 -0.344080 -0.332276 -0.324902 -0.310384 -0.307227 -0.303512 -0.266315 -0.258126 -0.255613 -0.243215 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0.958017 0.971723 0.981097 1.001173 1.015975 1.025866 1.026927 1.033539 1.063354 1.068992 1.077131 1.080056 1.107417 1.141417 1.167452 1.171246 1.183009 1.260437 1.264176 1.324984 1.328756 1.401585 1.445988 1.457461 1.460567 1.576902 1.762572 5.078499 5.102191 5.134060 7.403371 22.248342 22.286731 22.492803 22.505440 22.526975 22.548750 22.568543 22.602674 22.604293 22.645366 22.685929 22.691113 22.751191 22.770182 31.504401 41.434115 41.445442 41.534125 191.646374 121.098049 29.116325 29.118697 29.118879 22.046781 15.957319 15.958232 15.953276 15.956405 15.954560 15.954898 15.954678 15.954623 15.956763 15.954859 15.955139 15.954958 15.954512 15.956128 18.406753 17.468091 17.475116 17.477412 2.543095 2.587666 2.851894 1.875332 1.572939 1.564831 1.829615 1.640482 1.594737 1.605280 1.829102 1.999877 1.992112 1.503360 1.422980 1.754234 1.513356 1.415622 1.390504 1.662069 1.425161 1.933990 1.184516 1.320265 1.363323 1.436803 1.231823 1.807865 1.377704 1.968693 1.183453 0.991880 1.804259 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2.684144 2.692618 2.857460 2.838480 2.740572 2.921548 2.838223 2.724406 2.796562 2.897250 2.991932 2.993047 2.990915 2.918562 2.956906 2.903427 2.966384 2.753293 2.743591 2.710718 2.675430 2.765859 2.986679 3.091218 2.825281 2.757008 2.594726 2.608443 2.704117 2.556613 2.936880 3.045070 3.769579 3.106033 3.861118 3.934980 4.365909 5.374612 13.885159 13.803233 13.882986 29.753092 57.408186 57.409872 57.391053 57.407572 57.411473 57.407956 57.407580 57.394974 57.400208 57.382766 57.397086 57.396883 57.383826 57.381772 80.068633 105.855250 105.853120 105.841635 495.407824 1.214582284777D+03 PT10712.700S 2018-03-14T21:44:14.000+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 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 1.163574 -0.573015 -0.537474 -0.246285 -0.804305 -0.143688 0.534282 -0.156010 -0.213957 -0.355517 -0.425888 0.475735 -0.458059 -0.352535 -0.362414 -0.340471 0.348699 -0.821560 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41.43412 41.44544 41.53413 191.64637 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.29076 -18.81746 -18.76535 -18.76485 -14.03295 -9.99453 -9.96994 -9.95848 -9.95248 -9.94204 -9.94107 -9.93552 -9.93183 -9.92630 -9.91956 -9.91492 -9.91178 -9.91056 -9.90086 -7.88219 -5.90232 -5.89993 -5.89941 -0.99424 -0.97020 -0.88093 -0.84517 -0.80971 -0.77589 -0.72353 -0.71103 -0.69654 -0.68498 -0.66763 -0.62856 -0.60934 -0.58398 -0.56284 -0.54992 -0.53260 -0.50704 -0.48179 -0.47191 -0.45843 -0.43951 -0.43387 -0.42837 -0.42701 -0.41532 -0.40905 -0.39907 -0.39188 -0.38447 -0.38196 -0.38079 -0.37874 -0.36480 -0.34974 -0.34408 -0.33228 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-0.00112 -0.00520 0.01846 -0.00287 -0.00833 0.00000 -0.00009 -0.01859 -0.00687 -0.01288 -0.00045 0.00091 -0.00016 -0.00271 0.04808 -0.00188 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74107 1.22731 0.97855 1.00449 1.14215 0.60748 1.79653 1.79708 1.79660 0.20976 0.20889 0.20874 0.68821 0.70281 0.69817 0.48149 0.40793 0.35339 1.13287 0.85889 0.98098 1.01500 1.16994 0.97193 1.11684 0.46685 0.36028 0.45802 1.13286 0.85890 0.98042 1.01632 1.18693 1.22775 0.84712 0.47095 0.50321 0.29759 1.13233 0.85935 0.94631 0.90087 1.17978 1.04478 1.20461 0.37839 0.22275 0.38884 1.15978 0.83038 0.86228 0.91025 0.91758 1.06756 0.93072 0.34284 0.30646 0.19250 1.17442 0.81392 0.74406 0.60532 0.82764 0.84271 0.90898 0.09276 0.03019 0.08630 1.17439 0.81410 0.76252 0.36159 0.81899 0.83586 0.91879 0.13165 -0.12260 -0.03419 1.17440 0.81400 0.75505 0.55905 0.87557 0.85899 0.87371 0.15287 -0.02310 0.16411 1.17439 0.81407 0.75464 0.54475 0.84336 0.90986 0.85924 0.03672 0.15169 0.14375 1.17440 0.81403 0.75730 0.54320 0.78448 0.92824 0.89401 0.14631 0.14875 0.12842 1.17439 0.81406 0.75258 0.53881 0.82551 0.88487 0.89936 0.21454 0.08323 0.17631 1.17444 0.81407 0.75969 0.39007 0.79864 0.88246 0.88329 0.10110 -0.10578 -0.14417 1.17440 0.81406 0.75184 0.55335 0.81461 0.89315 0.90370 0.22323 0.05146 0.18150 1.17440 0.81407 0.75323 0.54140 0.81349 0.90379 0.89279 0.17648 0.18016 0.13050 1.17432 0.81414 0.74781 0.52833 0.86005 0.90379 0.87270 0.09591 0.16239 0.16933 1.17435 0.81411 0.75162 0.54610 0.88622 0.86630 0.87180 0.17687 0.05879 0.18112 1.17450 0.81404 0.78104 0.30868 0.80315 0.82403 0.89334 0.06394 -0.02431 0.02123 1.17419 0.81433 0.72365 0.73044 0.91529 0.88480 0.93175 0.21557 0.17063 0.24323 1.17435 0.81431 0.74897 0.69149 0.97741 0.78522 0.87251 0.21479 0.11052 0.14836 0.49453 0.22543 0.50658 0.21114 0.50707 0.20602 0.50842 0.20641 0.51412 0.26126 0.51534 0.24967 0.51586 0.25191 0.51373 0.23291 0.50950 0.22557 0.51066 0.26551 0.50887 0.26337 0.50617 0.25409 0.51107 0.26020 0.51226 0.23548 0.51130 0.26258 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 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 0.949319 -0.531591 -0.522039 -0.258008 -0.520350 -0.126306 0.338906 -0.204663 -0.232472 -0.319155 -0.363652 0.446201 -0.361298 -0.380324 -0.328779 -0.327276 0.340375 -0.803883 -0.537943 0.280041 0.282274 0.286908 0.285166 0.224616 0.234990 0.232226 0.253355 0.264926 0.223829 0.227760 0.239742 0.228724 0.252264 0.226114 0.00000 5.21101471e-01 3.39601591e+00 4.24650397e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3245 8.6318 1.0794 8.7993 -108.8584 -129.8428 -114.5184 1.8451 -1.4562 -10.3703 8.8814 -12.1029 3.2215 1.8451 -1.4562 -10.3703 16.4576 171.3228 26.9590 23.2728 75.1195 -26.5813 3.0017 22.1863 2.4705 -19.8285 -5085.3755 -3044.0483 -683.5244 47.1795 38.2858 133.8742 2.9820 9.9342 -34.8721 -1132.4622 -933.3174 -589.6944 -75.8805 -53.7601 -9.2306 0 -1219.6605585 9.62E-9 9.387E-6 6.6031289,-8.9982067,2.3950778,1.3717825,-1.0826478,-7.7100636 C01 [X(C14H15N1O3S1)] 0.5211015 3.3960159 0.4246504 @ -0.000002232 0.000020635 -0.000009747 -0.000006865 -0.000011697 0.000003777 -0.000002935 -0.000001096 -0.000000483 0.000001066 -0.000010741 0.000009379 -0.000010993 0.000001576 0.000000256 -0.000019432 -0.000016649 -0.000001438 0.000004849 0.000012685 0.000000476 0.000001538 0.000001427 0.000002646 -0.000001108 -0.000003200 0.000005248 -0.000017108 0.000015663 -0.000010210 -0.000008488 -0.000016224 -0.000000645 0.000024845 0.000026694 0.000004981 0.000001432 -0.000006839 -0.000006924 -0.000009164 0.000012263 -0.000013712 0.000000501 -0.000006660 0.000003916 -0.000005519 -0.000009781 0.000003895 0.000004341 -0.000006391 0.000006312 0.000032632 0.000018422 -0.000014141 0.000007533 -0.000010174 0.000009400 -0.000006370 -0.000001271 -0.000000965 0.000002478 0.000000351 0.000000275 -0.000009254 -0.000006930 0.000002297 -0.000000266 0.000006628 -0.000006896 -0.000002171 0.000003227 -0.000002961 0.000006571 0.000012334 -0.000011379 0.000005273 0.000006988 -0.000007409 0.000005616 -0.000003966 0.000004513 -0.000004543 -0.000011138 0.000006892 -0.000003053 -0.000000660 0.000003260 -0.000000507 0.000004905 -0.000000038 -0.000011013 0.000009122 -0.000007097 0.000007520 -0.000009858 0.000008122 0.000007477 -0.000012306 0.000010740 0.000007347 -0.000007341 0.000007658 262.2196999999998 AuxInfo=1/0/N:18,19,13,14,10,11,15,16,8,9,12,7,17,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34SO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s6;s6;s7;s7;;s10s12;s11s12;s8;s9;s4s15s16;s12;s4;s5;s8;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000272261 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H15NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.2196999999998 0 1 AuxInfo=1/0/N:18,19,13,14,10,11,15,16,8,9,12,7,17,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34SO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s6;s6;s7;s7;;s10s12;s11s12;s8;s9;s4s15s16;s12;s4;s5;s8;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21839.inp" -scrdir="/scratch/" chk=000272261-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 000272261 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 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 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 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 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| 0.000060 0.000020 0.059418 0.020852 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.465630e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1510.0638017056 228 528 228 73 73 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 0 262.2196999999998 AuxInfo=1/0/N:18,19,13,14,10,11,15,16,8,9,12,7,17,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34SO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s6;s6;s7;s7;;s10s12;s11s12;s8;s9;s4s15s16;s12;s4;s5;s8;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626024 0.000000 1.624078 2.863388 0.000000 6.055515 6.704672 6.745555 0.000000 1.970981 2.829457 2.865518 6.951954 0.000000 1.883042 2.839655 2.826745 4.173148 3.138777 0.000000 2.889496 4.111966 3.347264 6.861475 1.420671 3.528853 0.000000 2.837999 4.098520 3.106872 3.754188 3.898188 1.403557 3.813950 0.000000 2.835803 3.102747 4.079539 3.675869 3.906430 1.409790 4.451978 2.473659 0.000000 3.467808 4.868145 3.220303 7.522923 2.447052 4.222963 1.424581 4.155166 5.394619 0.000000 3.928159 5.038989 4.602833 6.582577 2.490196 4.023385 1.423767 4.204269 4.667697 2.455601 0.000000 5.475225 6.888804 5.448364 7.696267 4.279679 5.564006 2.860835 5.162718 6.524700 2.469155 2.464088 0.000000 4.751956 6.216095 4.405164 7.891324 3.735645 5.175498 2.450397 4.802091 6.332932 1.406645 2.818020 1.422705 0.000000 5.111825 6.362058 5.506727 7.046813 3.768491 5.043905 2.456600 4.879386 5.759086 2.826832 1.409809 1.419332 2.436810 0.000000 4.154468 5.234334 4.497301 2.490260 5.119825 2.420235 4.916494 1.412030 2.848821 5.308486 4.978732 5.826669 5.725293 5.462749 0.000000 4.144369 4.489518 5.207952 2.374823 5.119333 2.414936 5.420449 2.840893 1.404539 6.319326 5.371839 7.057682 7.053095 6.257870 2.470018 0.000000 4.664381 5.386325 5.376283 1.395129 5.624116 2.781348 5.612361 2.446188 2.447621 6.279077 5.502759 6.740190 6.784608 6.116866 1.420110 1.422080 0.000000 6.943795 8.390635 6.800776 8.538657 5.796202 6.905378 4.378288 6.328060 7.848254 3.857545 3.857589 1.517872 2.557624 2.558158 6.798065 8.228647 7.742337 0.000000 6.942231 7.798646 7.368617 1.468114 7.802778 5.091466 7.501462 4.300314 4.899947 7.952285 7.190811 7.864251 8.103490 7.404848 2.889156 3.726551 2.454518 8.491271 0.000000 2.418841 2.799395 3.678439 6.859167 1.037665 3.299734 2.075385 4.271301 3.688597 3.345404 2.622102 4.811877 4.516178 4.017200 5.343716 4.884717 5.592066 6.307659 7.845651 0.000000 2.945316 4.419987 2.653291 4.669065 3.893708 2.171627 3.625405 1.094611 3.456346 3.584465 4.216890 4.717187 4.147009 4.733799 2.189333 3.934929 3.448179 5.832181 4.979565 4.504433 0.000000 2.942192 2.633142 4.394416 4.558092 3.913145 2.179130 4.739341 3.456608 1.094872 5.804312 5.007748 7.092129 6.870623 6.239947 3.942985 2.184442 3.449884 8.483638 5.872335 3.490980 4.345302 0.000000 3.290742 4.626524 2.638496 7.983939 2.648458 4.383591 2.174150 4.373960 5.641744 1.093892 3.441266 3.464785 2.185306 3.920469 5.655398 6.676962 6.680309 4.740882 8.428102 3.667024 3.683047 5.992030 0.000000 4.110996 4.949969 5.111456 6.325813 2.737202 4.031731 2.186653 4.443328 4.340006 3.451238 1.097713 3.455724 3.915615 2.177868 5.078860 4.985868 5.315306 4.734919 7.092222 2.434408 4.710049 4.546044 4.347663 0.000000 5.442354 6.931439 4.792051 8.595735 4.609653 5.929703 3.440507 5.422760 7.175194 2.164853 3.914800 2.179863 1.096790 3.431982 6.335350 7.881681 7.510360 2.758406 8.679864 5.471362 4.606847 7.750175 2.510571 5.012371 0.000000 5.991471 7.159592 6.509621 7.164390 4.654527 5.719146 3.446555 5.539439 6.249259 3.923413 2.170261 2.178446 3.433449 1.096606 5.902614 6.571615 6.401853 2.763595 7.480381 4.724716 5.519182 6.727867 5.016978 2.498812 4.342070 0.000000 5.004816 6.202134 5.081218 2.785185 5.889348 3.409939 5.488318 2.166832 3.942075 5.663942 5.500398 5.911061 5.850734 5.734979 1.093310 3.467005 2.196979 6.679832 2.588367 6.211321 2.512427 5.036060 6.022416 5.727189 6.326624 6.129943 0.000000 5.019494 5.101541 6.189801 2.551979 5.920530 3.421499 6.297001 3.933955 2.183808 7.293244 6.140587 7.950090 8.031758 7.041218 3.448288 1.093595 2.169906 9.099420 4.017917 5.537069 5.028037 2.544032 7.676029 5.603092 8.898459 7.245531 4.356391 0.000000 7.450383 8.859633 7.476510 8.331830 6.306537 7.186517 4.901792 6.592484 7.983371 4.640329 4.089541 2.181164 3.461244 2.689379 6.865095 8.207807 7.679728 1.103828 8.237184 6.680250 6.241146 8.641547 5.607517 4.779960 3.801435 2.452723 6.715257 8.999005 0.000000 7.206597 8.739619 6.846164 8.606073 6.300423 7.108275 4.902352 6.348793 8.149199 4.151201 4.582782 2.180971 2.775895 3.391172 6.769686 8.477634 7.843280 1.104969 8.403021 6.920828 5.725775 8.872816 4.886212 5.517764 2.615042 3.690601 6.498124 9.401707 1.788003 0.000000 7.568652 8.953100 7.396487 9.589810 6.244051 7.735606 4.868169 7.258905 8.687364 4.283608 4.411627 2.176125 3.002326 3.167947 7.821527 9.159223 8.755642 1.107549 9.584858 6.752325 6.730898 9.243019 5.089595 5.278264 3.044669 3.335807 7.745565 10.020223 1.781685 1.778573 0.000000 6.931402 7.822100 7.149557 2.133481 7.990974 5.149068 7.724974 4.227760 5.131897 8.026849 7.597686 8.130634 8.202907 7.828237 2.879294 4.094246 2.779412 8.766106 1.106628 8.146432 4.773626 6.134601 8.379958 7.616628 8.674209 8.028436 2.388299 4.508474 8.623184 8.562419 9.862537 0.000000 7.936019 8.698328 8.429478 2.048909 8.775753 6.064141 8.490081 5.364282 5.711400 8.994557 8.092698 8.796591 9.118850 8.278358 3.959368 4.422954 3.325004 9.357740 1.099218 8.747424 6.074407 6.606692 9.500130 7.912697 9.709032 8.253823 3.682344 4.471205 9.015942 9.285555 10.450610 1.804391 0.000000 6.932358 7.953413 7.305648 2.133938 7.557611 5.150277 7.066803 4.225676 5.138327 7.452952 6.637698 7.081684 7.440072 6.671561 2.875404 4.103098 2.780003 7.583496 1.106742 7.645404 4.778981 6.153468 8.022369 6.611142 8.000139 6.679339 2.382432 4.526480 7.268640 7.483614 8.682458 1.811888 1.804611 0.000000 C14H15NO3S 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 0 262.2196999999998 AuxInfo=1/0/N:18,19,13,14,10,11,15,16,8,9,12,7,17,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34SO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s6;s6;s7;s7;;s10s12;s11s12;s8;s9;s4s15s16;s12;s4;s5;s8;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3940204 0.2343044 0.1682421 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= 11026 NPrTT= 55721 LenC2= 9652 LenP2D= 30450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.02D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 223 223 224 224 224 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1219.00814435527 -1218.61870441656 0.389439938704 -1219.14723829733 -0.528533880766 -1219.26311671515 -0.115878417818 -1219.56363989570 -0.300523180551 -1219.59478941191 -0.031149516207 -1219.65119157567 -0.056402163767 -1219.65922373568 -0.008032160003 -1219.66018451049 -0.000960774812 -1219.66038704525 -0.000202534760 -1219.66039907778 -0.000012032533 -1219.66040213501 -0.000003057233 -1219.66060412280 -0.000201987785 -1219.66060419931 -0.000000076512 -1219.66060430337 -0.000000104061 -1219.66060490669 -0.000000603314 -1219.66060504424 -0.000000137558 -1219.66060505537 -0.000000011130 -1219.66060505644 -0.000000001068 -1219.66060505653 -0.000000000091 -1219.66060505657 -0.000000000033 -1219.66060506 21 1.214582038944e+03 -5.880908743962e+03 1.936602298256e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789228. 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= 26106 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= 1.13D-14 1.00D-09 XBig12= 6.44D+02 1.81D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.95D+02 3.02D+00. 102 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 1.67D+00 1.17D-01. 102 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 1.29D-03 4.05D-03. 80 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 2.11D-07 3.42D-05. 11 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.44D-11 5.11D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 2.53D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 502 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.090 18.457 232.079 19.735 6.682 156.960 429.281 68.594 511.291 76.663 22.699 381.989 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2551.700S 2018-03-14T21:55:01.000+01:00 -88.29077 -18.81746 -18.76535 -18.76485 -14.03295 -9.99453 -9.96994 -9.95849 -9.95248 -9.94205 -9.94108 -9.93552 -9.93184 -9.92630 -9.91956 -9.91492 -9.91178 -9.91056 -9.90086 -7.88220 -5.90232 -5.89993 -5.89941 -0.99424 -0.97021 -0.88093 -0.84517 -0.80972 -0.77588 -0.72353 -0.71103 -0.69654 -0.68498 -0.66764 -0.62856 -0.60934 -0.58398 -0.56284 -0.54993 -0.53260 -0.50705 -0.48178 -0.47191 -0.45843 -0.43951 -0.43388 -0.42837 -0.42701 -0.41532 -0.40905 -0.39908 -0.39188 -0.38447 -0.38196 -0.38079 -0.37874 -0.36480 -0.34974 -0.34408 -0.33228 -0.32490 -0.31038 -0.30723 -0.30351 -0.26632 -0.25813 -0.25562 -0.24322 -0.24211 -0.23992 -0.23382 -0.22132 -0.19734 -0.10913 -0.07355 -0.06658 -0.04704 -0.03352 -0.01498 0.00488 0.02147 0.02376 0.06114 0.07480 0.07877 0.08575 0.08863 0.09415 0.09773 0.12644 0.12924 0.13499 0.13888 0.14777 0.14976 0.15126 0.15411 0.15689 0.16758 0.17237 0.17697 0.18802 0.19920 0.20446 0.21123 0.21412 0.21858 0.23112 0.24564 0.24755 0.26081 0.27025 0.27677 0.28427 0.29321 0.30655 0.31215 0.31667 0.32646 0.33687 0.33968 0.34190 0.34781 0.34932 0.35085 0.36444 0.36628 0.37219 0.37608 0.38325 0.38572 0.39197 0.39308 0.40477 0.40770 0.40931 0.42085 0.42545 0.43157 0.43543 0.45233 0.46322 0.48193 0.48639 0.49078 0.49554 0.51623 0.55148 0.56143 0.57771 0.59158 0.60408 0.61064 0.61407 0.62459 0.62983 0.63479 0.65708 0.67537 0.67942 0.69852 0.70947 0.74163 0.74619 0.75684 0.76458 0.77310 0.78130 0.81091 0.83543 0.84945 0.86181 0.87676 0.89252 0.89627 0.92120 0.93168 0.93662 0.95802 0.97172 0.98110 1.00117 1.01598 1.02586 1.02693 1.03354 1.06335 1.06899 1.07713 1.08005 1.10741 1.14142 1.16745 1.17124 1.18301 1.26043 1.26418 1.32498 1.32876 1.40158 1.44599 1.45746 1.46057 1.57690 1.76257 5.07849 5.10219 5.13404 7.40336 22.24834 22.28673 22.49280 22.50544 22.52697 22.54874 22.56854 22.60267 22.60429 22.64537 22.68592 22.69111 22.75118 22.77018 31.50440 41.43411 41.44544 41.53413 191.64637 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 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 0.949241 -0.531576 -0.522020 -0.257997 -0.520288 -0.126409 0.338818 -0.204580 -0.232392 -0.319021 -0.363644 0.446159 -0.361290 -0.380310 -0.328812 -0.327334 0.340389 -0.803874 -0.537912 0.280039 0.282274 0.286910 0.285090 0.224626 0.234986 0.232218 0.253354 0.264940 0.223828 0.227763 0.239745 0.228716 0.252259 0.226106 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 S O O O N C C C C C C C C C C C C C C 0.949241 -0.531576 -0.522020 -0.257997 -0.240249 -0.126409 0.338818 0.077694 0.054518 -0.033931 -0.139017 0.446159 -0.126304 -0.148092 -0.075459 -0.062394 0.340389 -0.112539 0.169169 0.00000 -6.04443148e-01 3.37605471e+00 -4.70224918e-01 2.43090350e+02 1.84567166e+01 2.32079342e+02 1.97354529e+01 6.68156532e+00 1.56959589e+02 -5.4964 -0.0017 -0.0008 0.0012 0.7344 12.2769 16.9101 26.7241 45.0728 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 15.9927 26.6078 45.0498 49.0382 60.4535 80.3282 95.2763 118.0299 137.7459 171.7505 190.0577 209.0122 213.5406 234.9004 245.2473 304.0359 317.8219 342.1801 363.6044 393.8994 403.8475 418.3960 420.9418 436.2867 471.7492 476.8407 519.2228 536.3731 581.8168 616.7842 634.3732 713.1433 714.6246 741.0159 759.5006 794.5227 816.3539 818.7307 821.7483 834.2094 839.3929 846.7368 944.5271 949.5244 955.7034 971.8777 974.4379 980.6600 985.2091 986.9454 1006.7589 1045.5131 1045.6970 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