Gaussian 09 GINC-KIMIK2023 CBGUSER 000197878 EM64L-G09RevD.01 6-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 143.08036099999998 0 1 AuxInfo=1/0/N:8,6,7,5,4,3,2,1/CRV:7.4,8.1/rA:19S1P4OOCCCCHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s3;s7;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32290.inp" -scrdir="/scratch/" chk=000197878.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 000197878 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 31 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 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 0 1 0 0 0 0 0 0 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 (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 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 2 3 4 5 7 19 6 9 10 11 12 13 8 14 15 16 17 18 1.9199 1.6487 1.6715 1.858 1.4645 0.9962 1.5171 1.1131 1.1121 1.1004 1.1019 1.1002 1.5171 1.1056 1.1081 1.0958 1.0989 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 2 2 6 6 9 5 5 5 11 11 12 3 3 3 8 8 14 7 7 7 16 16 17 2 2 2 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 5 4 5 5 7 19 6 9 10 9 10 10 11 12 13 12 13 13 8 14 15 14 15 15 16 17 18 17 18 18 116.7044 111.0192 120.7649 102.1336 100.0173 103.8494 117.1899 115.6338 109.5802 109.4404 109.6977 111.0928 111.2216 105.7342 110.2884 113.1871 113.0225 106.0934 106.2029 107.5795 102.6684 109.0676 109.7077 112.0864 112.0993 110.8669 111.4369 111.1709 111.1616 108.1383 108.2229 106.5133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 1 1 3 3 3 4 4 4 2 2 2 2 2 2 9 9 9 10 10 10 3 3 3 14 14 14 15 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 19 19 19 6 9 10 6 9 10 6 9 10 8 14 15 11 12 13 11 12 13 11 12 13 16 17 18 16 17 18 16 17 18 -39.1027 82.1513 -171.1938 8.0048 -117.0971 139.2374 51.628 173.6741 -70.7439 -178.8606 -56.8144 58.7675 -73.5896 48.4565 164.0385 178.2459 -62.712 58.8981 -179.2589 -60.5829 62.034 59.6888 178.3648 -59.0183 -57.7998 60.8762 -176.5069 178.8129 -60.4753 57.9996 61.9047 -177.3834 -58.9086 -63.5214 57.1905 175.6654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 114 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 19 19 19 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= 3081 NPrTT= 14395 LenC2= 2926 LenP2D= 9434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 5.99D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00190 0.00439 0.00538 0.00616 0.02216 0.03783 0.04850 0.05563 0.05614 0.05751 0.05764 0.05802 0.05895 0.07100 0.08464 0.09829 0.11097 0.12164 0.12599 0.13977 0.14721 0.15979 0.16012 0.16064 0.16092 0.16182 0.16414 0.18280 0.21005 0.21454 0.22542 0.23459 0.24588 0.29260 0.30708 0.31584 0.32330 0.32434 0.32901 0.33163 0.33482 0.33668 0.33717 0.33803 0.34193 0.34763 0.37444 0.40387 0.44193 0.48585 RFO step: Lambda=-3.57874369D-08. 1 2 3 0.00154682 0.00000244 0.00000000 0.00000114 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.92605 3.28303 3.30702 3.51399 2.81478 1.87545 2.90760 2.08618 2.08423 2.08675 2.08696 2.08464 2.88509 2.09099 2.09396 2.08982 2.08448 2.08498 2.02766 1.96882 2.11797 1.83853 1.71650 1.75137 2.09594 1.95711 1.96244 1.84103 1.85044 1.95581 1.95743 1.88946 1.91163 1.94411 1.93788 1.88714 1.88958 1.89198 1.86373 1.88862 1.90390 1.94661 1.95180 1.90733 1.91604 1.93206 1.93325 1.89464 1.89166 1.89524 -0.66064 1.53218 -2.94970 0.33099 -1.89784 2.61000 1.02203 -3.12461 -1.12281 -3.03241 -0.89588 1.10592 -1.15841 0.97813 2.97993 2.73988 -1.44569 0.62767 -3.10443 -1.01763 1.09282 1.10845 -3.08793 -0.97748 -1.02091 1.06589 -3.10684 3.10473 -1.08706 1.01629 1.04476 3.13615 -1.04368 -1.09703 0.99436 3.09772 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00001 -0.00001 0.00003 0.00004 0.00002 0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00002 0.00000 0.00000 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00001 -0.00014 -0.00002 0.00006 -0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00009 -0.00002 -0.00003 0.00004 -0.00002 -0.00002 -0.00015 0.00015 -0.00008 0.00036 -0.00021 -0.00003 0.00040 0.00013 0.00014 0.00008 -0.00021 0.00010 -0.00012 0.00001 -0.00005 -0.00013 -0.00004 0.00005 0.00015 0.00002 0.00000 -0.00012 -0.00008 0.00010 0.00005 0.00004 0.00003 -0.00003 -0.00005 0.00002 -0.00001 0.00005 0.00154 0.00192 0.00190 0.00195 0.00178 0.00192 0.00186 0.00211 0.00206 0.00142 0.00168 0.00163 0.00174 0.00199 0.00194 -0.00198 -0.00192 -0.00199 0.00014 0.00010 0.00002 -0.00012 -0.00016 -0.00025 -0.00011 -0.00015 -0.00024 -0.00016 -0.00014 -0.00013 -0.00007 -0.00005 -0.00004 -0.00023 -0.00021 -0.00020 0.00008 0.00007 0.00001 0.00007 -0.00007 0.00002 0.00009 0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00008 0.00000 0.00005 -0.00003 0.00000 0.00002 -0.00005 0.00017 -0.00016 -0.00010 0.00005 0.00009 -0.00003 0.00007 0.00011 0.00002 -0.00019 0.00004 0.00003 -0.00003 0.00000 0.00005 0.00007 -0.00005 -0.00005 -0.00003 -0.00004 0.00018 0.00015 -0.00017 -0.00006 -0.00004 -0.00005 -0.00004 0.00000 0.00003 0.00003 0.00004 0.00030 0.00041 0.00049 0.00047 0.00049 0.00044 0.00094 0.00107 0.00097 0.00081 0.00094 0.00084 0.00074 0.00087 0.00076 0.00005 -0.00007 0.00007 0.00016 0.00014 0.00019 0.00003 0.00001 0.00005 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00008 -0.00011 -0.00008 0.00014 0.00011 0.00014 -0.00002 0.00006 -0.00013 0.00005 0.00000 -0.00001 0.00006 -0.00002 0.00002 -0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00020 0.00032 -0.00024 0.00026 -0.00016 0.00005 0.00037 0.00020 0.00025 0.00010 -0.00040 0.00014 -0.00009 -0.00002 -0.00005 -0.00008 0.00003 0.00001 0.00010 -0.00001 -0.00004 0.00005 0.00007 -0.00006 -0.00002 0.00000 -0.00002 -0.00007 -0.00005 0.00004 0.00001 0.00009 0.00184 0.00233 0.00239 0.00242 0.00227 0.00236 0.00280 0.00318 0.00303 0.00224 0.00262 0.00246 0.00247 0.00286 0.00270 -0.00192 -0.00199 -0.00192 0.00031 0.00024 0.00020 -0.00008 -0.00015 -0.00019 -0.00010 -0.00017 -0.00021 -0.00014 -0.00015 -0.00011 -0.00015 -0.00015 -0.00012 -0.00009 -0.00010 -0.00006 3.92603 3.28309 3.30689 3.51405 2.81478 1.87543 2.90766 2.08615 2.08425 2.08673 2.08697 2.08461 2.88510 2.09097 2.09398 2.08982 2.08446 2.08497 2.02746 1.96914 2.11774 1.83878 1.71634 1.75142 2.09630 1.95732 1.96268 1.84113 1.85004 1.95595 1.95734 1.88944 1.91158 1.94403 1.93791 1.88714 1.88968 1.89197 1.86369 1.88867 1.90397 1.94655 1.95179 1.90732 1.91601 1.93199 1.93320 1.89469 1.89168 1.89533 -0.65880 1.53451 -2.94731 0.33341 -1.89557 2.61237 1.02483 -3.12144 -1.11979 -3.03018 -0.89326 1.10839 -1.15593 0.98098 2.98263 2.73795 -1.44768 0.62574 -3.10412 -1.01739 1.09302 1.10837 -3.08809 -0.97767 -1.02101 1.06572 -3.10705 3.10458 -1.08721 1.01618 1.04461 3.13600 -1.04379 -1.09712 0.99427 3.09766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000013 0.004483 0.001548 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.196394e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 2 3 4 5 7 19 6 9 10 11 12 13 8 14 15 16 17 18 2.0776 1.7373 1.75 1.8595 1.4895 0.9924 1.5386 1.104 1.1029 1.1043 1.1044 1.1031 1.5267 1.1065 1.1081 1.1059 1.1031 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 1 3 3 4 2 2 2 2 2 6 6 9 5 5 5 11 11 12 3 3 3 8 8 14 7 7 7 16 16 17 2 2 2 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 4 5 4 5 5 7 19 6 9 10 9 10 10 11 12 13 12 13 13 8 14 15 14 15 15 16 17 18 17 18 18 116.1764 112.8048 121.3509 105.3398 98.3483 100.3459 120.0884 112.1343 112.4394 105.483 106.0223 112.0599 112.1522 108.2583 109.5281 111.3891 111.0324 108.125 108.265 108.4022 106.7837 108.2097 109.0855 111.5326 111.8301 109.2818 109.7808 110.6991 110.7669 108.5552 108.3843 108.5892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 1 1 3 3 3 4 4 4 2 2 2 2 2 2 9 9 9 10 10 10 3 3 3 14 14 14 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 7 7 7 19 19 19 6 9 10 6 9 10 6 9 10 8 14 15 11 12 13 11 12 13 11 12 13 16 17 18 16 17 18 16 17 -37.8521 87.7874 -169.0054 18.9643 -108.7382 149.5423 58.5583 -179.0272 -64.3324 -173.7446 -51.3301 63.3647 -66.3719 56.0425 170.7373 156.9833 -82.8318 35.9626 -177.8709 -58.306 62.614 63.5096 -176.9255 -56.0055 -58.494 61.0709 -178.0091 177.8879 -62.2841 58.2292 59.8604 179.6884 -59.7982 -62.8551 56.9729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 143.08036099999998 AuxInfo=1/0/N:8,6,7,5,4,3,2,1/CRV:7.4,8.1/rA:19S1P4OOCCCCHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s3;s7;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.919919 0.000000 3.041243 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0.05078 0.05503 -0.06265 -0.08675 0.03689 -0.02848 -0.03847 0.07992 -0.01562 -0.05343 -0.00470 -0.11992 0.10111 0.05867 0.13803 -0.13401 0.05764 0.01441 -0.02848 0.04229 0.02188 -0.00166 -0.01038 -0.01879 0.01715 0.01409 -0.03560 -0.02393 0.01577 0.00004 -0.00677 -0.00772 0.02227 -0.04401 -0.12342 -0.00447 -0.03602 -0.07448 0.05285 -0.04826 -0.01443 -0.00632 -0.01949 0.01759 -0.08182 0.03390 -0.03126 0.00844 0.01637 0.00655 0.04356 0.03180 -0.01463 -0.03683 -0.02562 -0.07554 0.03936 -0.03740 -0.05229 0.03787 0.00484 -0.01140 -0.14061 0.25142 0.03203 0.03441 -0.06942 0.06176 0.12579 0.43156 0.20523 0.16225 0.14118 -1.12056 0.04138 0.17270 -0.14067 -0.26948 -0.15474 -0.50347 0.45723 -0.06351 0.10421 -0.01826 0.01495 -0.00095 0.00266 -0.00927 -0.00307 0.00013 0.00049 0.01984 -0.00041 0.00971 0.00679 -0.00006 -0.00324 0.00029 0.00032 -0.00002 0.00009 -0.00004 0.00006 0.00047 0.00020 0.00009 0.00410 -0.00025 0.00122 0.00005 0.00019 0.00013 0.00077 -0.00016 0.00113 -0.00514 0.00724 -0.00264 0.00693 0.00335 -0.01374 -0.01931 0.00647 -0.01363 -0.02122 0.04200 -0.00915 -0.02549 -0.01338 -0.08759 0.07011 0.03548 0.08804 -0.09596 0.04763 0.01471 -0.05366 0.07453 0.01752 -0.01800 -0.00539 0.02518 0.03956 0.03245 -0.37562 -0.40828 0.39850 -0.52338 0.13284 -0.48802 0.08156 -0.39008 -1.35113 0.00952 -0.70353 -1.31946 0.37793 -0.77153 0.19613 0.29314 0.19657 -0.14313 -0.01053 0.57333 -0.02756 -0.12930 0.05000 0.09149 0.52474 0.34380 -0.03072 -0.34766 -0.40861 -0.26251 0.13167 -0.16744 -0.17585 0.37283 -0.31001 0.05243 -0.01660 0.10659 -0.14536 -0.77145 -0.09584 -0.60846 -0.58698 -1.27348 0.04512 -0.15733 -0.49632 2.10633 -0.18013 -0.38446 0.19701 0.44132 0.27478 0.01737 -0.16459 0.11825 -0.12669 -0.00424 -0.01942 -0.11386 -0.02212 -0.00474 -0.02199 -0.07244 0.02819 -0.10106 -0.00423 -0.11689 -0.09062 0.00008 0.00435 -0.01620 0.00394 0.00000 -0.00002 0.00019 0.00003 0.00018 0.00005 0.00009 0.00003 -0.00001 -0.00017 -0.00016 -0.00014 -0.00014 0.00030 0.00013 -0.00013 0.07184 0.10916 -0.05540 0.01773 -0.01453 0.07231 0.01403 0.17921 0.11505 0.05203 0.05569 0.03857 -0.07526 0.04070 0.02506 -0.01662 -0.06436 -0.02277 -0.04050 0.01345 0.06984 0.00764 0.01884 -0.00947 -0.00942 0.09786 -0.06301 -0.09021 -0.11911 -0.07547 -0.04125 -0.03070 0.05095 0.00190 0.01000 -0.01237 -0.00764 0.02049 0.00583 -0.02656 0.00717 0.00995 -0.03403 -0.05697 0.00457 -0.03107 0.01463 0.01239 -0.02851 -0.01437 0.01629 0.04340 -0.00569 -0.06549 -0.03813 0.05437 -0.06967 -0.07849 -0.09223 -0.03702 -0.00336 -0.25355 -0.28712 -0.32632 -0.03867 0.12504 0.16141 -0.63019 0.12690 0.59360 0.41518 0.15860 -0.40615 0.44344 -0.01604 0.05868 -0.11451 0.32410 0.02366 -0.02046 0.02373 0.48924 0.09237 0.10995 0.38973 0.18520 -0.04911 0.00182 0.00304 0.02878 -0.00430 0.01378 0.01393 -0.00410 -0.00900 -0.00366 0.00360 0.00064 -0.01434 -0.00905 0.00298 -0.00040 0.00007 0.00016 0.00076 -0.00023 -0.00039 0.00012 -0.00021 -0.00017 0.00108 0.00241 0.00025 0.00045 0.00054 -0.00054 0.00146 0.00114 0.00684 0.01615 -0.02549 0.00687 -0.00578 0.03286 0.00629 0.08887 0.06213 0.03382 0.02793 0.02818 -0.02641 0.02244 0.00385 -0.00384 -0.03198 -0.01446 -0.02564 0.00898 0.05802 0.01532 -0.00104 -0.00650 0.00485 0.49295 -0.24410 -0.53365 -0.91349 -0.81839 0.16589 -0.10295 0.54118 0.23240 -0.30951 -0.24217 -0.02449 0.02194 -0.00958 -0.17674 -0.03206 0.05654 0.15633 -0.17393 -0.06183 -0.07273 -0.04562 0.01533 -0.06435 -0.06758 0.05865 0.03482 -0.07047 -0.10841 -0.01032 -0.02406 -0.09886 -0.51310 -0.10892 -0.11888 -0.13987 -0.08695 0.08607 0.37821 0.01529 -0.56027 -0.68548 1.56507 -0.18473 0.32609 -0.81876 -0.11447 0.23408 -0.25422 0.01484 0.18912 -0.08484 0.01856 0.06183 0.09661 0.10877 0.31569 0.00966 0.00017 -0.03166 -0.12252 0.02283 -0.14819 -0.00673 -0.05499 0.01689 -0.02287 -0.15459 -0.05168 0.02117 0.00208 -0.00748 0.00493 -0.03974 -0.00001 -0.02999 -0.01412 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 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 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74107 1.22733 0.97744 1.00999 1.05951 0.94979 1.80416 1.79973 1.79354 0.21057 0.21133 0.21184 0.76389 0.71017 0.64014 0.88031 0.76091 0.50656 0.74226 1.22729 0.95383 1.02656 1.02914 0.40647 1.82971 1.83263 1.83122 0.16577 0.16395 0.16330 0.55476 0.60665 0.60817 0.39620 0.42685 0.28867 1.13235 0.85941 0.93130 0.96328 0.98981 1.16712 1.28389 0.23533 0.43573 0.48502 1.13229 0.85959 0.92779 0.95153 1.29401 1.02103 1.15119 0.56336 0.28869 0.45892 1.17423 0.81429 0.71402 0.73566 0.87915 0.87121 0.94657 0.08600 0.15871 0.22080 1.17419 0.81441 0.72212 0.67890 0.85184 0.93351 0.94115 0.10208 0.21844 0.21892 1.17443 0.81425 0.74967 0.59049 0.75156 0.86574 0.96471 0.01101 0.11036 0.17511 1.17421 0.81434 0.72817 0.66935 0.88747 0.90628 0.93359 0.14626 0.18342 0.22622 0.49979 0.23042 0.50119 0.22933 0.51121 0.25607 0.50766 0.24775 0.50951 0.24891 0.51565 0.27050 0.51027 0.25318 0.51169 0.28034 0.51030 0.25718 0.51019 0.25540 0.46519 0.14208 -0.3732 -0.5163 1.2790 1.4289 -57.6728 -59.9854 -72.7916 -3.7712 2.3565 3.7099 5.8104 3.4979 -9.3083 -3.7712 2.3565 3.7099 -22.3641 16.7617 80.8618 2.8284 1.4025 24.2818 -10.4333 -2.5971 31.8998 2.6534 -1312.4567 -382.1655 -460.8514 25.5687 45.1128 41.3420 77.6133 40.7177 58.4017 -285.8561 -304.0240 -139.9309 22.5570 19.8165 11.7755 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.08036099999998 AuxInfo=1/0/N:8,6,7,5,4,3,2,1/CRV:7.4,8.1/rA:19S1P4OOCCCCHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s3;s7;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.077577 0.000000 3.243304 1.737306 0.000000 3.193306 1.749998 2.772958 0.000000 3.434261 1.859526 2.722897 2.772934 0.000000 3.870794 2.830098 4.137869 3.263038 1.538633 0.000000 3.592538 2.798491 1.489517 3.609166 4.157646 5.498840 0.000000 4.843230 4.035880 2.421338 4.973036 5.003124 6.477009 1.526724 0.000000 4.303564 2.402619 2.755411 2.853599 1.103957 2.204995 4.235104 4.950682 0.000000 3.629254 2.409657 2.877942 3.719071 1.102928 2.205360 4.241349 4.827335 1.788326 0.000000 4.879174 3.803127 4.894493 4.241876 2.173171 1.104263 6.323830 7.147873 2.563873 2.532736 0.000000 3.419054 3.030372 4.519505 3.683146 2.196915 1.104370 5.740102 6.774582 3.123492 2.577094 1.788237 0.000000 4.181928 3.062465 4.457853 2.863226 2.191495 1.103143 5.759935 6.873637 2.539202 3.119377 1.788824 1.790459 0.000000 4.097596 3.208427 2.114971 3.461070 4.672350 5.923077 1.106506 2.189821 4.610279 4.970274 6.793957 6.238406 5.986175 0.000000 2.950224 2.867351 2.127404 3.857885 4.428762 5.622731 1.108076 2.194738 4.759305 4.452633 6.520427 5.649348 5.927482 1.806083 0.000000 5.447888 4.906141 3.393606 5.737385 6.039729 7.479861 2.167171 1.105883 6.014779 5.881327 8.197439 7.719017 7.836827 2.527732 2.552314 0.000000 4.806371 4.171394 2.690123 5.415790 4.907328 6.376635 2.176724 1.103059 4.981011 4.494886 6.963802 6.592142 6.937298 3.105374 2.527535 1.793341 0.000000 5.570525 4.390869 2.657444 5.126253 5.093419 6.609436 2.177780 1.103323 4.802887 4.969320 7.183033 7.071753 6.957889 2.540981 3.109885 1.791630 1.791645 0.000000 3.124582 2.314346 3.363969 0.992443 3.623787 3.951359 3.867260 5.340793 3.826113 4.518921 4.988493 4.169214 3.475127 3.576733 3.923578 5.962585 5.849188 5.614670 0.000000 1.8053168 0.8800714 0.7452439 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= 115 115 115 115 115 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 14395 LenC2= 2904 LenP2D= 9303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 6.73D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 114 114 115 115 115 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1047.89937097306 -1047.95449694809 -0.055125975033 -1048.17919635334 -0.224699405245 -1048.19359061889 -0.014394265558 -1048.22158390442 -0.027993285526 -1048.22182002518 -0.000236120755 -1048.22193118966 -0.000111164483 -1048.22194192389 -0.000010734236 -1048.22194353703 -0.000001613132 -1048.22209000844 -0.000146471412 -1048.22209019347 -0.000000185029 -1048.22209017498 0.000000018488 -1048.22209020613 -0.000000031154 -1048.22209020834 -0.000000002203 -1048.22209020842 -0.000000000081 -1048.22209020842 -0.000000000004 -1048.22209020841 0.000000000008 -1048.22209021 17 1.045279774638e+03 -3.666408174206e+03 9.797227791946e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25671656. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.46828785e-01 -2.03125915e-01 5.03198847e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 15 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.012265059 0.039772958 -0.070887412 0.021771012 -0.045832391 0.029762594 -0.025046154 -0.017555496 0.004504885 0.010542469 0.024990474 0.034093231 -0.004513046 -0.008422168 0.004530182 0.017662048 -0.002667966 -0.001459583 -0.012843323 -0.005926416 0.002018677 -0.008325166 -0.001289812 0.001458706 -0.002099536 0.007017267 -0.003954109 -0.001717440 0.008128943 0.000102231 0.000775112 -0.003768207 0.001085215 -0.002693959 0.001841863 -0.002099044 -0.001926880 0.002954677 0.002144418 -0.001018174 0.002094864 -0.001667367 0.000313218 0.001974880 0.002000725 -0.005407602 0.003614987 -0.001349858 0.001342953 -0.001256394 -0.003855163 0.001117436 0.001678060 0.003480961 -0.000198027 -0.007350123 0.000090708 0.070887412 0.015737463 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1048.24356762094 -1048.24370764530 -0.000140024358 -1048.24370628193 0.000001363367 -1048.24370820385 -0.000001921922 -1048.24407049234 -0.000362288489 -1048.24407103150 -0.000000539163 -1048.24407101436 0.000000017143 -1048.24407126029 -0.000000245930 -1048.24407128519 -0.000000024897 -1048.24407128702 -0.000000001833 -1048.24407128709 -0.000000000066 -1048.24407128713 -0.000000000045 -1048.24407128713 0.000000000000 -1048.24407129 13 1.044590711208e+03 -3.622304323637e+03 9.581412064460e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25669629. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 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 O O O O O O O O O O O O O O O O O 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 -88.052188 -76.482419 -18.792849 -18.791364 -9.957002 -9.931508 -9.902809 -9.894321 -7.652885 -6.453898 -5.679223 -5.665504 -5.665353 -4.671170 -4.670692 -4.667662 -0.956717 -0.928284 -0.733505 -0.691660 -0.659187 -0.599661 -0.560316 -0.531065 -0.471319 -0.435143 -0.423900 -0.412615 -0.392921 -0.373668 -0.355183 -0.343199 -0.339603 -0.329311 -0.323794 -0.310224 -0.295355 -0.273227 -0.251293 -0.207297 -0.205655 -0.054660 -0.012968 -0.006883 0.039521 0.070259 0.086862 0.103877 0.106046 0.117045 0.120746 0.154029 0.160013 0.164814 0.169143 0.177574 0.186063 0.189222 0.194016 0.251000 0.261740 0.264383 0.270366 0.275591 0.283720 0.293175 0.299265 0.302800 0.338745 0.417428 0.427338 0.472877 0.486821 0.503314 0.550797 0.569368 0.589763 0.608935 0.633680 0.664256 0.689996 0.782144 0.812519 0.835061 0.847574 0.874188 0.896990 0.913249 0.947594 0.960379 1.019029 1.060744 1.067610 1.070618 1.083740 1.100013 1.115950 1.131756 1.230805 1.253009 1.427698 1.626760 4.610570 4.655051 4.760308 5.134427 5.152664 5.206362 6.219769 7.283211 22.480437 22.517395 22.611992 22.617465 41.400438 41.485955 166.582953 191.471977 121.096377 106.132645 29.118550 29.118054 15.960524 15.955793 15.957570 15.956786 18.392768 15.606188 17.448470 17.469514 17.469702 14.672483 14.671269 14.674455 2.549518 2.690357 1.591624 1.531805 2.117691 1.679016 1.508507 1.906209 1.775973 1.422604 1.043493 1.164256 1.902046 1.302833 1.334070 1.323309 1.550111 1.246935 1.137849 1.822717 2.000098 2.236398 2.155538 1.786028 1.815223 3.080367 2.352211 2.171452 1.799524 1.793744 1.550183 1.196125 1.128754 1.163941 1.596156 1.181569 0.991860 1.096000 1.099497 1.056880 1.165753 1.240585 1.361396 1.346343 1.435379 1.386858 1.377618 1.392983 1.229842 1.258676 1.376370 1.530257 2.355678 2.771932 2.613514 2.713333 2.646387 2.394891 2.395758 2.530558 2.573461 2.727754 2.670891 2.812637 2.613760 2.657042 2.728491 2.938702 2.809253 2.632782 3.088160 2.964583 2.861534 3.002727 2.792216 2.579931 2.515536 2.513179 2.583470 2.661285 2.711663 2.999722 2.761922 2.642136 4.711268 5.045432 11.797540 11.510310 11.476549 13.836510 13.841831 13.779957 25.384774 29.525467 57.404878 57.409588 57.381336 57.380445 105.856780 105.849351 431.399494 494.957165 1.044590711208D+03 PT884.600S Mon Nov 6 04:48:22 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S P 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74112 1.22724 0.97860 1.00966 1.07121 0.93447 1.80462 1.80133 1.78742 0.21128 0.21176 0.21359 0.75881 0.71820 0.54593 0.94070 0.86197 0.47388 0.74234 1.22717 0.95561 1.02578 1.03039 0.47652 1.82759 1.83093 1.82935 0.16663 0.16514 0.16408 0.52052 0.56961 0.57110 0.37487 0.42362 0.33113 1.13247 0.85935 0.94006 0.96237 0.96017 1.16492 1.26259 0.26100 0.45756 0.48877 1.13242 0.85948 0.93952 0.95923 1.27083 1.01014 1.13875 0.56008 0.28485 0.48209 1.17425 0.81427 0.71718 0.74261 0.88077 0.86014 0.94923 0.09703 0.16279 0.22174 1.17422 0.81442 0.72296 0.68601 0.83514 0.93534 0.94122 0.10128 0.21764 0.21030 1.17446 0.81427 0.74985 0.59735 0.73078 0.87085 0.96631 0.01340 0.11452 0.17989 1.17423 0.81438 0.72819 0.67237 0.88021 0.89949 0.93617 0.14247 0.17108 0.23254 0.50296 0.21663 0.50493 0.22135 0.50884 0.26132 0.50689 0.25384 0.50738 0.24626 0.51563 0.26916 0.50961 0.25928 0.50678 0.28420 0.50865 0.26011 0.50862 0.25966 0.47199 0.14369 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S P O O C C C C H H H H H H H H H H H -0.291814 0.767615 -0.489246 -0.637389 -0.620016 -0.638524 -0.211684 -0.651149 0.280416 0.273720 0.229838 0.239265 0.246357 0.215218 0.231101 0.209020 0.231239 0.231713 0.384321 0.00000 -2.57675387e-01 -2.47271801e-01 6.10348576e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6549 -0.6285 1.5514 1.7974 -57.1431 -59.7146 -74.4117 -3.8975 1.4579 3.2504 6.6134 4.0419 -10.6552 -3.8975 1.4579 3.2504 -29.0869 16.5714 93.7716 3.0564 0.2850 27.0082 -11.5734 -4.3754 33.5833 0.7381 -1362.8468 -385.8611 -549.1774 16.2787 39.7790 38.8604 83.2703 36.3702 63.5934 -295.3421 -331.7027 -158.7503 23.3819 17.8235 8.7041 0 -1048.2440713 6.346E-9 1.734E-5 4.9168768,3.0050266,-7.9219034,-2.8976952,1.0839271,2.4165885 C01 [X(C4H11O2P1S1)] -0.2576754 -0.2472718 0.6103486 @ -0.000010902 -0.000018442 -0.000007554 0.000007062 0.000057515 0.000025053 -0.000025842 -0.000000068 -0.000004775 -0.000001219 -0.000003268 -0.000013944 0.000017424 -0.000005752 0.000001396 0.000033964 -0.000002866 -0.000003944 0.000027330 -0.000021519 0.000030979 -0.000010920 -0.000038811 0.000009308 0.000001172 -0.000006238 -0.000020049 0.000000102 0.000021087 -0.000032357 -0.000000551 0.000017922 -0.000021593 -0.000006517 0.000021932 -0.000016039 0.000001814 0.000012203 -0.000016576 -0.000015891 -0.000012581 0.000009149 -0.000012242 0.000001520 0.000008003 -0.000003102 -0.000012596 0.000016174 0.000007817 0.000000294 0.000005779 0.000009735 -0.000012458 0.000009090 -0.000019233 0.000002127 0.000021898 143.08036099999998 AuxInfo=1/0/N:8,6,7,5,4,3,2,1/CRV:7.4,8.1/rA:19S1P4OOCCCCHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s3;s7;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000197878 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C4H11O2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 143.08036099999998 0 1 AuxInfo=1/0/N:8,6,7,5,4,3,2,1/CRV:7.4,8.1/rA:19S1P4OOCCCCHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s3;s7;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17551.inp" -scrdir="/scratch/" chk=000197878-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 000197878 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 31 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 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 0 1 0 0 0 0 0 0 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 (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| 0.000334 0.000065 0.121537 0.038403 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.317367e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 571.3283577813 118 260 118 41 41 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.08036099999998 AuxInfo=1/0/N:8,6,7,5,4,3,2,1/CRV:7.4,8.1/rA:19S1P4OOCCCCHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s3;s7;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.077576 0.000000 3.243303 1.737306 0.000000 3.193306 1.749998 2.772958 0.000000 3.434260 1.859526 2.722896 2.772934 0.000000 3.870794 2.830098 4.137869 3.263039 1.538634 0.000000 3.592538 2.798491 1.489517 3.609166 4.157646 5.498840 0.000000 4.843231 4.035881 2.421339 4.973036 5.003124 6.477009 1.526725 0.000000 4.303563 2.402619 2.755410 2.853600 1.103957 2.204996 4.235104 4.950683 0.000000 3.629254 2.409657 2.877941 3.719071 1.102928 2.205360 4.241349 4.827335 1.788326 0.000000 4.879173 3.803127 4.894492 4.241876 2.173171 1.104263 6.323829 7.147873 2.563873 2.532736 0.000000 3.419053 3.030372 4.519505 3.683147 2.196916 1.104370 5.740103 6.774583 3.123493 2.577095 1.788237 0.000000 4.181927 3.062465 4.457853 2.863226 2.191495 1.103143 5.759934 6.873637 2.539202 3.119377 1.788825 1.790459 0.000000 4.097596 3.208428 2.114972 3.461071 4.672351 5.923078 1.106506 2.189821 4.610280 4.970274 6.793957 6.238407 5.986176 0.000000 2.950224 2.867351 2.127404 3.857885 4.428762 5.622731 1.108077 2.194738 4.759305 4.452632 6.520426 5.649348 5.927482 1.806083 0.000000 5.447887 4.906141 3.393606 5.737384 6.039729 7.479861 2.167171 1.105882 6.014779 5.881326 8.197438 7.719017 7.836826 2.527731 2.552314 0.000000 4.806371 4.171395 2.690123 5.415790 4.907328 6.376635 2.176724 1.103059 4.981012 4.494886 6.963802 6.592143 6.937298 3.105374 2.527534 1.793341 0.000000 5.570525 4.390869 2.657444 5.126253 5.093418 6.609435 2.177779 1.103323 4.802887 4.969319 7.183033 7.071753 6.957888 2.540981 3.109884 1.791630 1.791646 0.000000 3.124581 2.314345 3.363968 0.992443 3.623787 3.951359 3.867260 5.340793 3.826113 4.518921 4.988493 4.169214 3.475127 3.576733 3.923578 5.962584 5.849188 5.614669 0.000000 C4H11O2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.08036099999998 AuxInfo=1/0/N:8,6,7,5,4,3,2,1/CRV:7.4,8.1/rA:19S1P4OOCCCCHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s3;s7;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;; 1.8053173 0.8800713 0.7452440 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= 3081 NPrTT= 14395 LenC2= 2904 LenP2D= 9303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 6.73D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 114 114 115 115 115 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1047.91193235058 -1047.93473514720 -0.022802796625 -1048.18589966425 -0.251164517053 -1048.20370926302 -0.017809598762 -1048.24209592389 -0.038386660879 -1048.24376049239 -0.001664568500 -1048.24400807558 -0.000247583184 -1048.24406582144 -0.000057745865 -1048.24407334534 -0.000007523901 -1048.24398961986 0.000083725481 -1048.24398977869 -0.000000158826 -1048.24398976597 0.000000012718 -1048.24398983695 -0.000000070979 -1048.24398985171 -0.000000014760 -1048.24398985215 -0.000000000436 -1048.24398985219 -0.000000000038 -1048.24398985218 0.000000000005 -1048.24398985219 -0.000000000014 -1048.24398985 18 1.044590975297e+03 -3.622305092727e+03 9.581417697966e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25669825. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25658934. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.26D-15 1.67D-09 XBig12= 1.93D+02 4.95D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.26D-15 1.67D-09 XBig12= 7.52D+01 1.66D+00. 57 vectors produced by pass 2 Test12= 5.26D-15 1.67D-09 XBig12= 5.72D-01 8.73D-02. 57 vectors produced by pass 3 Test12= 5.26D-15 1.67D-09 XBig12= 1.85D-04 1.31D-03. 30 vectors produced by pass 4 Test12= 5.26D-15 1.67D-09 XBig12= 8.85D-09 1.01D-05. 3 vectors produced by pass 5 Test12= 5.26D-15 1.67D-09 XBig12= 5.80D-13 1.81D-07. 1 vectors produced by pass 6 Test12= 5.26D-15 1.67D-09 XBig12= 1.53D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 262 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.400 0.227 99.684 -0.954 -4.827 74.225 137.609 8.832 218.145 0.988 -31.324 132.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT401.900S Mon Nov 6 04:50:12 2017 -88.05216 -76.48241 -18.79286 -18.79136 -9.95700 -9.93150 -9.90280 -9.89432 -7.65286 -6.45389 -5.67920 -5.66548 -5.66533 -4.67116 -4.67068 -4.66765 -0.95672 -0.92828 -0.73350 -0.69166 -0.65918 -0.59965 -0.56032 -0.53106 -0.47132 -0.43514 -0.42390 -0.41261 -0.39291 -0.37366 -0.35518 -0.34320 -0.33960 -0.32931 -0.32379 -0.31022 -0.29536 -0.27323 -0.25129 -0.20728 -0.20563 -0.05465 -0.01298 -0.00688 0.03953 0.07026 0.08689 0.10389 0.10604 0.11705 0.12074 0.15404 0.16002 0.16481 0.16915 0.17758 0.18606 0.18922 0.19402 0.25102 0.26175 0.26439 0.27034 0.27561 0.28371 0.29316 0.29928 0.30279 0.33877 0.41745 0.42735 0.47284 0.48684 0.50332 0.55078 0.56929 0.58981 0.60892 0.63369 0.66423 0.68999 0.78213 0.81251 0.83505 0.84757 0.87418 0.89698 0.91324 0.94759 0.96038 1.01903 1.06074 1.06761 1.07061 1.08374 1.10000 1.11596 1.13174 1.23081 1.25301 1.42768 1.62676 4.61057 4.65506 4.76031 5.13441 5.15268 5.20640 6.21978 7.28322 22.48045 22.51741 22.61200 22.61747 41.40043 41.48596 166.58297 191.47200 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S P O O C C C C H H H H H H H H H H H -0.291774 0.767479 -0.489304 -0.637311 -0.619996 -0.638502 -0.211513 -0.651139 0.280416 0.273713 0.229831 0.239275 0.246341 0.215199 0.231001 0.209029 0.231230 0.231717 0.384308 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S P O O C C C C -0.291774 0.767479 -0.489304 -0.253003 -0.065867 0.076945 0.234687 0.020837 0.00000 -2.69448067e-01 -6.18283584e-01 2.12075000e-01 1.00399590e+02 2.27357785e-01 9.96842284e+01 -9.54307853e-01 -4.82708170e+00 7.42249167e+01 -16.6083 -7.6935 -0.0026 -0.0015 -0.0015 11.2528 27.5996 49.3169 59.8860 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0386 49.0073 59.8314 102.8174 143.0240 181.1128 205.9997 228.9268 250.9988 273.8574 297.5514 325.9651 338.1148 438.3051 489.4909 666.3918 680.3377 705.7597 780.0254 810.4158 885.8616 998.0319 1020.8260 1023.5687 1063.2746 1067.2096 1105.3385 1136.9988 1246.7973 1258.3945 1287.5488 1352.9752 1393.5799 1401.3660 1423.2122 1459.8970 1475.3319 1476.9335 1486.1425 1486.3618 2978.3385 2994.2247 2995.4921 3032.7042 3043.1429 3089.0716 3090.6728 3095.1227 3108.3107 3114.8825 3569.9729 2.5050 2.7890 2.6171 3.4020 3.3970 2.4307 3.1126 1.4636 1.3571 2.8876 3.2937 3.8611 1.3315 4.4947 8.0945 5.7734 6.3942 4.9231 1.2953 1.1058 3.7231 1.5174 2.4751 1.3417 1.8090 1.5698 2.1652 1.4642 1.1852 1.1391 1.3371 1.2541 1.2419 1.1875 1.0794 1.0405 1.0363 1.0548 1.0480 1.0758 1.0559 1.0366 1.0357 1.0592 1.1077 1.1003 1.0982 1.1010 1.1021 1.1030 1.0662 0.0011 0.0039 0.0055 0.0212 0.0409 0.0470 0.0778 0.0452 0.0504 0.1276 0.1718 0.2417 0.0897 0.5088 1.1427 1.5106 1.7437 1.4448 0.4643 0.4279 1.7214 0.8905 1.5196 0.8282 1.2050 1.0534 1.5586 1.1152 1.0855 1.0627 1.3060 1.3526 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