Gaussian 09 GINC-KIMIK2074 CBGUSER 000270261 EM64L-G09RevD.01 17-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 276.18179999999984 0 1 AuxInfo=1/0/N:19,17,14,13,18,16,11,10,12,15,9,8,5,7,4,3,6,2,1/CRV:2.3,5.3,6.3,10.3,14.1,17.1/rA:33SOOOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s8s10;s2s11;s5s13;s6s8s9;s7s8;s16;s1s9s17;s1;s10;s11;s12;s13;s14;s14;s3;s4;s9;s17;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17858.inp" -scrdir="/scratch/" chk=000270261.chk nprocshared=4 mem=3GB #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 000270261 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 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 16 17 17 19 19 19 18 19 12 13 10 26 11 27 14 30 15 16 12 15 16 15 18 28 11 12 20 13 21 22 14 23 24 25 17 18 29 31 32 33 1.7606 1.7954 1.4262 1.4638 1.4168 0.9823 1.4099 0.9989 1.4294 0.9843 1.2129 1.2164 1.5016 1.4227 1.451 1.4365 1.3922 1.029 1.5577 1.5545 1.1147 1.5497 1.1131 1.1236 1.5301 1.1148 1.1055 1.1091 1.4516 1.3554 1.0904 1.0992 1.0991 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 18 12 10 11 14 12 12 15 15 15 18 3 3 3 11 11 12 4 4 4 10 10 13 2 2 2 8 8 10 2 2 2 11 11 14 5 5 5 13 13 24 6 6 8 7 7 8 16 16 18 1 1 9 1 1 1 31 31 32 1 2 3 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 13 26 27 30 15 16 16 18 28 28 11 12 20 12 20 20 10 13 21 13 21 21 8 10 22 10 22 22 11 14 23 14 23 23 13 24 25 24 25 25 8 9 9 8 17 17 18 29 29 9 17 17 31 32 33 32 33 33 105.0531 110.9113 111.8873 111.2044 109.7795 115.0716 122.3906 122.2665 121.9055 116.2733 121.8171 112.6436 109.3242 103.1008 105.4847 111.9663 114.501 112.1468 111.4676 102.8008 105.159 111.4868 114.0042 108.4519 107.3523 104.8644 113.7059 108.7557 113.2283 106.2406 105.1078 106.7599 114.745 111.5399 111.7527 110.3344 109.4326 103.0398 111.7461 111.5221 110.4179 124.5845 118.63 116.7748 118.8046 125.2832 115.902 122.3231 114.3018 123.3749 112.8093 126.3704 120.82 112.6683 112.6481 107.4239 108.6518 107.5895 107.6115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 19 19 18 18 18 13 13 13 12 12 12 26 26 26 27 27 27 30 30 30 15 15 15 16 16 16 12 12 16 16 12 12 15 15 18 18 28 28 15 15 28 28 3 3 3 12 12 12 20 20 20 3 3 3 11 11 11 20 20 20 4 4 4 10 10 10 21 21 21 2 2 2 11 11 11 23 23 23 7 7 8 8 16 16 29 29 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 19 19 19 12 12 12 13 13 13 10 10 10 11 11 11 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 9 17 31 32 33 8 10 22 11 14 23 11 12 20 10 13 21 13 24 25 2 10 22 2 10 22 6 9 6 9 7 17 7 17 6 8 6 8 1 17 1 17 4 13 21 4 13 21 4 13 21 2 8 22 2 8 22 2 8 22 2 14 23 2 14 23 2 14 23 5 24 25 5 24 25 5 24 25 18 29 18 29 1 9 1 9 -178.564 1.6508 60.7719 -62.5824 179.0871 102.6991 -20.5514 -141.2446 23.2377 145.2584 -95.9124 -53.1738 63.7518 -174.052 -58.7597 58.8493 -178.6288 -61.6662 61.6823 179.1622 102.4182 -138.2482 -11.0914 -71.7214 47.6122 174.7691 6.1846 -175.03 -179.6678 -0.8824 -6.8079 174.2896 179.4715 0.569 179.8479 0.9872 -0.8735 -179.7342 179.4041 -0.7974 0.1653 179.9639 -115.3046 123.3872 -0.6407 125.5109 4.2027 -119.8252 0.3583 -120.9499 115.0223 -112.0209 128.0213 3.2297 9.3448 -110.613 124.5954 132.9054 12.9477 -111.8439 -137.7164 106.6144 -21.7479 -15.9653 -131.6344 100.0032 106.451 -9.2181 -137.5805 80.5911 -41.402 -165.53 -163.0879 74.919 -49.2091 -34.8324 -156.8255 79.0464 -179.1572 0.9697 -0.3353 179.7916 -179.7732 0.4574 0.0883 -179.6811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 198 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 33 33 33 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= 10731 NPrTT= 54396 LenC2= 9373 LenP2D= 30091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.50D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00337 0.00432 0.00724 0.00842 0.00900 0.00909 0.01022 0.01367 0.01422 0.01470 0.01529 0.01883 0.01975 0.02227 0.02478 0.03089 0.03383 0.04042 0.04161 0.04549 0.04801 0.04884 0.05038 0.05293 0.05737 0.06044 0.06431 0.06719 0.07117 0.07869 0.08818 0.09856 0.10503 0.11523 0.11640 0.13522 0.13974 0.14713 0.15818 0.15999 0.16000 0.16001 0.16031 0.16344 0.16410 0.17525 0.19541 0.19783 0.21067 0.21961 0.22589 0.23554 0.23901 0.24989 0.25056 0.25096 0.25166 0.25446 0.25682 0.27336 0.27772 0.29014 0.29542 0.31337 0.31503 0.32114 0.32207 0.32291 0.32769 0.33073 0.33396 0.33750 0.33778 0.34532 0.34776 0.35892 0.36717 0.38533 0.39963 0.41427 0.41562 0.42910 0.43283 0.43914 0.45702 0.47594 0.50588 0.50886 0.52410 0.71197 0.91772 0.98956 RFO step: Lambda=-2.35999678D-06. 1 2 3 0.00178082 0.00000286 0.00000000 0.00000241 0.00000164 0.00000164 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.42659 3.54916 2.75827 2.83844 2.77629 1.87485 2.73969 1.88726 2.76609 1.87529 2.37643 2.40388 2.83836 2.68496 2.70553 2.66811 2.62905 1.93451 2.96942 2.93910 2.07634 2.94139 2.08928 2.08078 2.88878 2.08815 2.10315 2.08452 2.74296 2.60431 2.05699 2.07841 2.07842 2.07886 1.77050 1.91620 1.90898 1.84676 1.87156 2.01100 2.11774 2.15235 2.17444 1.98789 2.12085 1.97119 1.91567 1.81485 1.85224 1.93204 1.98096 1.99577 1.96761 1.82287 1.84180 1.88961 1.94726 1.95519 1.85887 1.86977 2.03060 1.81309 1.93136 1.85796 1.84617 1.89186 2.00677 1.92548 1.92937 1.94757 1.93698 1.84655 1.91106 1.91858 1.90179 2.17321 2.10251 2.00746 2.10403 2.14063 2.03848 2.10980 2.02740 2.14592 1.98685 2.21290 2.08344 1.92271 1.92268 1.83223 1.94591 1.91862 1.91846 -3.13460 0.00778 1.07291 -1.08095 3.13767 1.80659 -0.43186 -2.49918 0.37969 2.52212 -1.69158 -0.92788 1.13505 -3.02333 -1.01473 1.08919 -3.07689 -0.91766 1.21898 -3.00385 1.77784 -2.36137 -0.23442 -1.29649 0.84749 2.97444 0.04539 -3.09415 3.11822 -0.02131 -0.05057 3.10127 -3.11932 0.03252 -3.13606 0.00357 0.00165 3.14128 -3.13947 0.00140 0.00629 -3.13603 -2.09217 2.01854 -0.06837 2.09139 -0.08108 -2.16799 -0.06532 -2.23779 1.95848 -1.82619 2.26356 0.20024 0.30910 -1.88434 2.33553 2.43485 0.24141 -1.82191 -2.35814 1.88708 -0.30906 -0.16814 -2.20610 1.88095 1.88025 -0.15772 -2.35386 1.02713 -1.12431 3.07019 3.07179 0.92035 -1.16834 -1.01727 3.11448 1.02579 3.12565 -0.00398 -0.02642 3.12713 -3.13190 0.01051 -0.00310 3.13932 -0.00002 -0.00010 0.00009 0.00000 0.00006 0.00000 -0.00006 -0.00005 -0.00004 -0.00003 0.00003 0.00003 -0.00010 0.00004 0.00002 0.00008 0.00005 -0.00003 0.00005 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00007 -0.00002 0.00002 0.00001 0.00005 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00006 -0.00004 0.00001 0.00016 -0.00022 0.00007 0.00000 0.00000 -0.00001 -0.00003 0.00006 -0.00001 0.00000 0.00003 -0.00004 0.00002 -0.00004 0.00000 0.00003 -0.00003 0.00002 0.00010 -0.00002 -0.00001 -0.00013 0.00001 0.00007 -0.00002 0.00004 -0.00003 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00005 0.00002 0.00002 0.00003 -0.00005 -0.00006 0.00009 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00006 0.00004 0.00003 -0.00004 -0.00005 -0.00003 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00006 0.00005 -0.00001 -0.00007 -0.00005 -0.00005 0.00000 0.00002 0.00000 -0.00006 -0.00004 -0.00003 -0.00002 0.00001 0.00003 -0.00002 -0.00007 -0.00006 -0.00003 -0.00008 -0.00007 0.00022 -0.00006 0.00022 -0.00006 0.00016 -0.00007 0.00014 -0.00009 -0.00013 0.00014 -0.00016 0.00010 -0.00007 -0.00006 -0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00005 -0.00003 -0.00005 -0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00001 -0.00002 -0.00005 -0.00001 -0.00002 -0.00004 -0.00001 0.00004 -0.00001 -0.00001 0.00006 0.00002 0.00001 0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00006 -0.00014 0.00017 0.00010 -0.00010 -0.00010 -0.00002 -0.00002 0.00004 0.00040 -0.00011 -0.00011 0.00002 -0.00008 -0.00010 -0.00031 0.00009 -0.00007 0.00007 0.00009 0.00017 -0.00019 0.00015 0.00015 0.00007 -0.00004 0.00003 0.00003 -0.00005 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-0.00211 -0.00190 -0.00102 -0.00080 -0.00044 -0.00041 -0.00055 -0.00055 -0.00053 -0.00066 -0.00056 -0.00053 -0.00067 -0.00122 -0.00130 -0.00105 -0.00116 -0.00124 -0.00099 -0.00118 -0.00126 -0.00101 0.00199 0.00155 0.00181 0.00197 0.00153 0.00179 0.00183 0.00139 0.00166 -0.00028 -0.00039 -0.00039 0.00032 0.00020 0.00021 0.00010 -0.00001 -0.00001 -0.00236 -0.00379 0.00400 0.00256 -0.00179 -0.00204 -0.00026 -0.00050 3.42658 3.54877 2.75843 2.83859 2.77634 1.87491 2.73960 1.88744 2.76586 1.87536 2.37637 2.40383 2.83812 2.68504 2.70535 2.66794 2.62901 1.93455 2.96935 2.93896 2.07639 2.94135 2.08924 2.08081 2.88872 2.08821 2.10321 2.08451 2.74291 2.60433 2.05698 2.07842 2.07843 2.07886 1.77043 1.91649 1.90889 1.84681 1.87142 2.01147 2.11731 2.15235 2.17448 1.98790 2.12079 1.97110 1.91565 1.81487 1.85254 1.93190 1.98087 1.99577 1.96761 1.82289 1.84178 1.88941 1.94747 1.95511 1.85913 1.86987 2.03056 1.81302 1.93119 1.85836 1.84629 1.89155 2.00680 1.92540 1.92920 1.94785 1.93682 1.84651 1.91125 1.91822 1.90187 2.17331 2.10244 2.00742 2.10380 2.14078 2.03860 2.10971 2.02759 2.14583 1.98685 2.21287 2.08346 1.92284 1.92278 1.83231 1.94579 1.91851 1.91838 -3.13387 0.00827 1.07322 -1.08066 3.13796 1.80924 -0.42930 -2.49660 0.37682 2.51957 -1.69441 -0.92778 1.13546 -3.02302 -1.01543 1.08846 -3.07735 -0.91550 1.22146 -3.00139 1.77560 -2.36336 -0.23670 -1.29937 0.84486 2.97152 0.05085 -3.09596 3.12432 -0.02248 -0.04598 3.09965 -3.11544 0.03018 -3.13957 0.00700 -0.00288 -3.13949 -3.14158 -0.00049 0.00527 -3.13683 -2.09261 2.01813 -0.06892 2.09084 -0.08160 -2.16865 -0.06588 -2.23832 1.95782 -1.82741 2.26226 0.19919 0.30794 -1.88558 2.33454 2.43367 0.24015 -1.82291 -2.35615 1.88863 -0.30724 -0.16617 -2.20457 1.88274 1.88208 -0.15632 -2.35220 1.02685 -1.12471 3.06980 3.07211 0.92055 -1.16813 -1.01717 3.11446 1.02578 3.12329 -0.00778 -0.02243 3.12969 -3.13369 0.00848 -0.00335 3.13881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000059 0.006546 0.001781 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.801999e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 16 17 17 19 19 19 18 19 12 13 10 26 11 27 14 30 15 16 12 15 16 15 18 28 11 12 20 13 21 22 14 23 24 25 17 18 29 31 32 33 1.8133 1.8781 1.4596 1.502 1.4692 0.9921 1.4498 0.9987 1.4638 0.9924 1.2576 1.2721 1.502 1.4208 1.4317 1.4119 1.3912 1.0237 1.5714 1.5553 1.0988 1.5565 1.1056 1.1011 1.5287 1.105 1.1129 1.1031 1.4515 1.3781 1.0885 1.0998 1.0999 1.1001 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 18 12 10 11 14 12 12 15 15 15 18 3 3 3 11 11 12 4 4 4 10 10 13 2 2 2 8 8 10 2 2 2 11 11 14 5 5 5 13 13 24 6 6 8 7 7 8 16 16 18 1 1 9 1 1 1 31 31 32 1 2 3 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 13 26 27 30 15 16 16 18 28 28 11 12 20 12 20 20 10 13 21 13 21 21 8 10 22 10 22 22 11 14 23 14 23 23 13 24 25 24 25 25 8 9 9 8 17 17 18 29 29 9 17 17 31 32 33 32 33 33 101.4422 109.7903 109.3766 105.8116 107.2325 115.2218 121.3375 123.3208 124.5861 113.8975 121.516 112.9408 109.7596 103.9834 106.1258 110.6975 113.5004 114.3492 112.7359 104.443 105.5272 108.2664 111.5695 112.0243 106.5055 107.1298 116.3447 103.8824 110.6587 106.4535 105.7777 108.3954 114.9792 110.3217 110.5446 111.5873 110.9807 105.7997 109.4958 109.9268 108.9644 124.5158 120.465 115.0191 120.5518 122.6491 116.7964 120.8825 116.1617 122.9521 113.8382 126.7897 119.3721 110.163 110.1612 104.9792 111.4922 109.9286 109.9195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 19 19 18 18 18 13 13 13 12 12 12 26 26 26 27 27 27 30 30 30 15 15 15 16 16 16 12 12 16 16 12 12 15 15 18 18 28 28 15 15 28 28 3 3 3 12 12 12 20 20 20 3 3 3 11 11 11 20 20 20 4 4 4 10 10 10 21 21 21 2 2 2 11 11 11 23 23 23 7 7 8 8 16 16 29 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 18 18 19 19 19 12 12 12 13 13 13 10 10 10 11 11 11 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 9 17 31 32 33 8 10 22 11 14 23 11 12 20 10 13 21 13 24 25 2 10 22 2 10 22 6 9 6 9 7 17 7 17 6 8 6 8 1 17 1 17 4 13 21 4 13 21 4 13 21 2 8 22 2 8 22 2 8 22 2 14 23 2 14 23 2 14 23 5 24 25 5 24 25 5 24 25 18 29 18 29 1 9 1 -179.5991 0.4458 61.4733 -61.9342 179.7753 103.5099 -24.7437 -143.1925 21.7545 144.5066 -96.9202 -53.1639 65.0338 -173.224 -58.14 62.4059 -176.2927 -52.5778 69.8426 -172.1079 101.8626 -135.2964 -13.4312 -74.2833 48.5576 170.4229 2.6006 -177.2816 178.6611 -1.2212 -2.8972 177.69 -178.7241 1.8631 -179.6828 0.2046 0.0947 -180.0178 -179.8784 0.0803 0.3602 -179.6811 -119.8726 115.654 -3.9174 119.828 -4.6454 -124.2167 -3.7425 -128.2159 112.2128 -104.633 129.6923 11.4729 17.7102 -107.9645 133.8161 139.5066 13.8319 -104.3875 -135.1117 108.1217 -17.7078 -9.6335 -126.4001 107.7704 107.7301 -9.0364 -134.866 58.8501 -64.4185 175.9086 176.0005 52.732 -66.9409 -58.2852 178.4463 58.7734 179.0868 -0.2282 -1.5138 179.1712 -179.4448 0.6023 -0.1775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.18179999999984 AuxInfo=1/0/N:19,17,14,13,18,16,11,10,12,15,9,8,5,7,4,3,6,2,1/CRV:2.3,5.3,6.3,10.3,14.1,17.1/rA:33SOOOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s8s10;s2s11;s5s13;s6s8s9;s7s8;s16;s1s9s17;s1;s10;s11;s12;s13;s14;s14;s3;s4;s9;s17;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.594141 0.000000 7.951869 3.316786 0.000000 7.919503 3.542784 3.437480 0.000000 8.598760 2.995666 5.678683 4.495291 0.000000 4.904168 3.566864 4.461663 6.209771 6.327498 0.000000 5.157871 3.175766 4.212468 2.788887 4.956417 4.630395 0.000000 4.566507 2.375812 3.583793 4.147090 5.124818 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 0.74101 1.22739 0.97709 1.00785 1.08657 0.80090 1.79270 1.80925 1.79564 0.21150 0.20891 0.21060 0.63219 0.84207 0.67460 0.37211 0.85420 0.44412 1.13232 0.85939 0.94035 0.90672 1.19661 1.10189 1.14264 0.35932 0.29473 0.31713 1.13227 0.85950 0.94270 0.90027 1.16473 1.13486 1.16918 0.35448 0.39355 0.36614 1.13224 0.85957 0.93823 0.89703 1.13799 1.32992 1.00824 0.34000 0.52339 0.26869 1.13230 0.85953 0.94422 0.89194 1.19172 1.04378 1.22514 0.39159 0.31628 0.42771 1.13243 0.85925 0.97086 0.83764 1.28283 1.06157 1.07321 0.41373 0.36544 0.22012 1.13233 0.85933 0.95845 0.84773 1.19140 1.07520 1.17782 0.31567 0.39209 0.31410 1.15930 0.83086 0.82878 0.73774 0.96259 1.13533 0.96288 0.13726 0.43923 0.05163 1.15914 0.83114 0.82478 0.73943 0.97424 1.16288 0.98348 0.18205 0.42982 0.14042 1.17443 0.81401 0.74761 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0.21873 6.9307 1.1930 -0.2032 7.0356 -96.6396 -133.4386 -124.0231 8.3635 -19.2839 -1.1036 21.3942 -15.4049 -5.9893 8.3635 -19.2839 -1.1036 44.3835 87.1600 -39.4887 20.1668 12.3741 -8.3796 9.1794 41.2841 -4.1206 2.0527 -5469.0704 -1295.6898 -1262.2454 204.0627 -311.5485 -52.8395 121.9532 -41.8247 91.1521 -1378.5327 -1093.0627 -376.0619 -90.5687 -33.8818 -21.5304 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 0 276.18179999999984 AuxInfo=1/0/N:19,17,14,13,18,16,11,10,12,15,9,8,5,7,4,3,6,2,1/CRV:2.3,5.3,6.3,10.3,14.1,17.1/rA:33SOOOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s8s10;s2s11;s5s13;s6s8s9;s7s8;s16;s1s9s17;s1;s10;s11;s12;s13;s14;s14;s3;s4;s9;s17;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.768888 0.000000 8.063305 3.306408 0.000000 7.930846 3.613235 3.587798 0.000000 8.906468 2.834654 5.460942 4.756507 0.000000 4.992716 3.603778 4.483529 6.259167 6.141162 0.000000 5.250351 3.252108 4.358860 2.720137 5.182897 4.719218 0.000000 4.609080 2.455750 3.673005 4.162195 5.144726 2.371715 2.349363 0.000000 2.694926 4.533737 5.749027 6.415591 6.980390 2.318480 4.077658 2.389355 0.000000 7.026308 2.416478 1.469151 2.539592 4.769863 4.105972 2.910185 2.597750 4.894217 0.000000 7.833236 2.450152 2.535193 1.449780 3.885574 5.289909 2.963255 3.522809 5.907125 1.571352 0.000000 6.104333 1.459613 2.474339 3.564504 4.274463 2.792647 2.866242 1.501995 3.744485 1.555304 2.499141 0.000000 7.543301 1.502037 3.520444 2.503777 2.475066 4.991494 3.050779 3.356153 5.604685 2.490256 1.556518 2.423052 0.000000 8.884808 2.416948 4.316087 3.534316 1.463753 5.983370 4.544508 4.720327 6.873919 3.685220 2.601771 3.627324 1.528679 0.000000 4.064068 3.353510 4.484336 5.567586 5.972157 1.257550 3.658283 1.420820 1.411905 3.737403 4.827379 2.468496 4.552102 5.758762 0.000000 4.192452 3.199370 4.463218 3.796113 5.503748 3.675474 1.272080 1.431706 2.805771 3.131544 3.667014 2.557839 3.569772 5.053761 2.510654 0.000000 2.860137 4.482339 5.778459 5.084874 6.654813 4.124948 2.391100 2.455690 2.390735 4.521882 5.103331 3.855790 4.935939 6.377049 2.868904 1.451514 0.000000 1.813276 5.013454 6.309984 6.247340 7.298018 3.609839 3.629651 2.806131 1.391236 5.234826 6.047696 4.306096 5.789144 7.159871 2.481744 2.461641 1.378140 0.000000 1.878136 7.473760 8.786158 7.905815 9.377206 6.448796 5.248817 5.440954 4.152725 7.584306 8.139070 6.908606 7.918170 9.296977 5.338747 4.542294 3.100132 2.857718 0.000000 6.656396 3.304180 2.036121 2.575280 5.700031 4.396485 2.642801 2.696042 4.783847 1.098752 2.212878 2.233626 3.295428 4.615334 3.838928 2.900691 4.152913 4.939332 7.083536 0.000000 8.890284 3.120711 2.510226 2.030710 4.077222 5.988278 4.054127 4.475819 6.861710 2.186448 1.105601 3.258940 2.215942 2.639608 5.693528 4.748102 6.189056 7.094007 9.232038 2.879808 0.000000 6.388552 2.071145 2.477275 4.527808 4.757106 2.199242 3.901368 2.064466 3.802482 2.199946 3.340530 1.101099 3.277444 4.212954 2.397210 3.394091 4.515080 4.670219 7.437147 2.875099 3.872944 0.000000 7.119946 2.127133 4.392864 2.544564 2.733047 5.345189 2.576396 3.443559 5.512139 3.146036 2.199644 2.971775 1.105004 2.177956 4.687801 3.249412 4.473064 5.454754 7.288602 3.693406 3.023450 3.955859 0.000000 9.422199 2.685080 3.892712 3.964447 2.132556 5.982006 5.180139 5.025964 7.204730 3.653809 2.799825 3.709464 2.170503 1.112940 5.960253 5.592205 6.970353 7.656872 9.979821 4.682866 2.489673 4.051844 3.094529 0.000000 9.566789 3.391938 4.932976 3.460045 2.058788 6.988773 4.911881 5.520259 7.719173 4.285439 2.912635 4.494895 2.168654 1.103080 6.667071 5.637024 6.944962 7.863057 9.795979 5.096475 2.789133 5.176702 2.507724 1.803706 0.000000 8.627617 3.142158 0.992128 3.942229 4.951349 4.681379 4.888921 4.099352 6.195862 2.027290 2.675438 2.695097 3.384215 3.847649 4.845228 4.999327 6.358198 6.851924 9.414922 2.872961 2.403549 2.555028 4.399128 3.221262 4.520504 0.000000 7.051313 3.572596 3.960968 0.998694 4.964766 5.912118 1.824717 3.647429 5.743979 2.671387 1.971871 3.413762 2.665479 3.942171 5.063080 3.006016 4.195075 5.424712 6.936512 2.493809 2.848434 4.463056 2.388389 4.515474 3.981398 4.426163 0.000000 2.772914 5.283665 6.432605 7.393165 7.676171 2.468640 5.100050 3.291875 1.023698 5.723955 6.808025 4.517113 6.468172 7.658782 2.052431 3.828525 3.327482 2.114820 4.509793 5.648506 7.718364 4.372578 6.428326 7.926517 8.557159 6.835443 6.749805 0.000000 3.103282 5.236227 6.503662 5.260640 7.165711 5.213035 2.619415 3.424167 3.399301 5.179214 5.557130 4.715149 5.439716 6.873712 3.956466 2.164486 1.088511 2.171652 2.649605 4.706972 6.650927 5.478353 4.810658 7.565666 7.301315 7.118871 4.290859 4.265335 0.000000 8.319308 2.374202 5.270361 5.057261 0.992361 5.339705 5.072424 4.623275 6.288674 4.602970 4.036384 3.817347 2.581597 1.996999 5.270317 5.162041 6.253407 6.735252 8.956141 5.553748 4.346636 4.160650 2.911007 2.439000 2.872909 4.767137 5.158963 6.908853 6.876427 0.000000 2.482155 7.139535 8.782315 7.571199 8.774405 6.581444 4.934494 5.372286 4.372477 7.483720 7.843373 6.776655 7.477978 8.785729 5.430647 4.362347 3.011748 3.052935 1.099849 7.077370 8.948102 7.404355 6.740924 9.555100 9.226909 9.343232 6.591726 4.843193 2.416285 8.407909 0.000000 2.482133 7.492198 8.439992 7.482657 9.517926 6.591654 4.947409 5.375922 4.379618 7.262498 7.840106 6.798096 7.824123 9.269880 5.437943 4.371281 3.013356 3.057164 1.099851 6.628200 8.910178 7.373807 7.224066 9.923347 9.714484 9.150529 6.514840 4.852790 2.413948 9.159068 1.818166 0.000000 2.409488 8.526269 9.840859 8.993181 10.388341 7.309487 6.345798 6.482331 4.991256 8.664785 9.239008 7.963812 8.999876 10.361149 6.265108 5.634344 4.187318 3.798247 1.100085 8.150271 10.331667 8.445337 8.356608 11.050883 10.861617 10.474869 8.019178 5.180927 3.738582 9.947950 1.801294 1.801196 0.000000 0.5983907 0.1780639 0.1706851 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= 217 217 217 217 217 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 54396 LenC2= 9342 LenP2D= 29939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.61D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 217 217 217 217 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1346.67058933860 -1345.72189213693 0.948697201668 -1346.50946878752 -0.787576650591 -1347.07719539622 -0.567726608695 -1347.10486018482 -0.027664788599 -1347.12562783217 -0.020767647357 -1347.12880468380 -0.003176851626 -1347.12924283342 -0.000438149622 -1347.12935996809 -0.000117134673 -1347.12938019732 -0.000020229226 -1347.12938351187 -0.000003314554 -1347.12946262480 -0.000079112923 -1347.12946288535 -0.000000260554 -1347.12946294612 -0.000000060767 -1347.12946310704 -0.000000160916 -1347.12946312727 -0.000000020235 -1347.12946312793 -0.000000000659 -1347.12946312803 -0.000000000100 -1347.12946312809 -0.000000000065 -1347.12946312809 0.000000000005 -1347.12946313 20 1.342870255500e+03 -6.532254123923e+03 2.160964587100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.72676121e+00 4.69362306e-01 -7.99562867e-02 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 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023057772 -0.001544880 0.026774429 -0.004505437 0.014368722 0.015806502 -0.010466965 -0.030578307 0.012220945 -0.001274408 -0.001413420 -0.037481168 0.001871967 0.027984014 0.001122118 -0.019229071 -0.015050792 0.061898548 -0.047696431 0.003174555 -0.059769464 0.021411235 -0.002453060 0.010311630 -0.012524624 0.000431612 -0.010610862 0.008497135 0.001590577 -0.000752633 0.007268817 0.003769004 0.001205472 0.012369982 -0.002029219 -0.000035949 -0.012642896 0.001500290 0.000371969 -0.004964969 -0.002909722 -0.014388361 0.023830906 0.011542416 -0.047161537 0.037111271 -0.006412810 0.059617340 -0.015765513 0.000977124 -0.019181263 -0.000221017 -0.003083279 0.015686334 0.003459591 0.007575932 -0.030366377 -0.004558291 0.009807899 0.004739268 0.005607187 0.001942754 0.006533018 0.009688198 -0.002622241 -0.015724277 -0.010698312 -0.002512583 -0.000930095 -0.000600269 -0.009164314 -0.000059975 0.002670661 -0.005491851 0.002053431 -0.004798852 0.003239403 0.003722830 -0.003290493 -0.000604311 0.007863219 -0.005935293 -0.000618809 -0.002554700 0.002030829 0.000133024 0.000878250 0.003555995 0.000312170 0.003481562 -0.001834817 0.001892678 0.001427627 -0.000757233 -0.002842486 0.000164828 -0.000666657 -0.000910092 0.003137338 0.061898548 0.016740152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1347.15554685225 -1347.15561026379 -0.000063411539 -1347.15560071204 0.000009551751 -1347.15561145979 -0.000010747753 -1347.15561182697 -0.000000367181 -1347.15561184751 -0.000000020537 -1347.15561185458 -0.000000007076 -1347.15561185504 -0.000000000461 -1347.15561185505 -0.000000000002 -1347.15561185510 -0.000000000058 -1347.15561186 10 1.341978732625e+03 -6.495623863821e+03 2.143019900518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.148803 -18.786307 -18.775803 -18.773539 -18.771997 -18.752008 -18.744962 -14.095012 -14.083257 -10.074022 -10.045015 -10.032608 -10.004887 -9.968993 -9.967649 -9.959340 -9.953052 -9.944604 -9.944265 -7.750033 -5.773576 -5.767916 -5.759140 -1.016600 -0.984774 -0.967423 -0.939949 -0.928094 -0.920645 -0.919323 -0.878637 -0.789815 -0.741354 -0.708933 -0.702043 -0.669164 -0.631819 -0.623650 -0.600703 -0.575907 -0.554573 -0.544432 -0.525026 -0.489826 -0.472130 -0.467737 -0.456983 -0.453001 -0.437519 -0.428530 -0.420280 -0.418224 -0.412539 -0.404936 -0.398420 -0.390437 -0.386252 -0.380686 -0.367341 -0.363227 -0.355247 -0.344522 -0.341461 -0.320315 -0.297939 -0.281586 -0.271974 -0.267797 -0.263872 -0.262982 -0.245343 -0.242422 -0.236391 -0.233932 -0.215386 -0.202723 -0.100754 -0.062829 -0.051846 -0.024519 0.015020 0.019250 0.039189 0.044785 0.059446 0.067373 0.074725 0.083966 0.094302 0.101592 0.103019 0.107465 0.123082 0.123551 0.130703 0.132799 0.135824 0.144005 0.154492 0.171348 0.175641 0.185718 0.190205 0.198892 0.200217 0.204210 0.210624 0.222961 0.227405 0.230168 0.236710 0.243242 0.260222 0.269151 0.282445 0.292786 0.301803 0.309128 0.314735 0.318441 0.328935 0.333619 0.345867 0.356192 0.358742 0.367719 0.375430 0.377623 0.386103 0.402858 0.405020 0.417165 0.420062 0.433538 0.441684 0.451597 0.466582 0.472526 0.492028 0.493836 0.506718 0.528149 0.541591 0.546627 0.556629 0.578637 0.581511 0.620548 0.624884 0.634226 0.641922 0.661441 0.692679 0.709662 0.715156 0.749066 0.760175 0.765056 0.778532 0.787704 0.812758 0.817362 0.829234 0.837495 0.852843 0.858247 0.869973 0.888568 0.904029 0.925352 0.937766 0.940312 0.949874 0.958220 0.979941 0.999404 1.009006 1.028305 1.030560 1.031531 1.046309 1.057409 1.071521 1.099670 1.109363 1.130451 1.143571 1.149571 1.170605 1.207155 1.231356 1.272802 1.284368 1.297642 1.374620 1.418866 1.543443 1.641213 1.646761 1.695536 1.709509 1.796591 1.799555 5.067639 5.081892 5.153335 7.384823 22.282997 22.374089 22.417174 22.488654 22.513218 22.518179 22.559803 22.615415 22.657634 22.681732 31.422951 31.481470 41.494007 41.498988 41.515055 41.531328 41.553337 41.570116 191.639620 121.096064 29.117283 29.117293 29.117971 29.116516 29.118903 29.117584 22.044016 22.044242 15.958493 15.957120 15.956530 15.958886 15.958608 15.956108 15.958923 15.957350 15.958447 15.952508 18.392451 17.451889 17.461003 17.473239 2.235691 2.467749 2.403031 2.566463 2.209452 2.514656 2.564333 2.247793 1.946142 1.783647 1.698035 1.893801 1.675396 1.891450 1.819419 1.847477 1.620206 1.545624 1.606553 1.600983 1.583190 1.332301 1.570177 1.504334 1.420519 1.526421 1.122806 1.750205 1.758901 1.526444 1.394690 1.946671 2.079991 1.690989 1.565041 1.537352 1.517422 1.605072 1.874575 1.538220 2.177762 2.182446 2.159599 2.133671 2.252632 2.000340 2.346929 2.371103 2.394925 2.117530 2.007503 2.258612 2.361667 2.004224 2.199672 1.890331 2.472764 1.806936 2.161470 2.077984 1.723726 1.503565 1.531292 1.748541 1.798923 1.948003 1.570580 2.160800 1.832194 1.054738 2.089401 1.711668 1.632087 1.814430 1.509833 2.039718 1.405332 1.826510 1.920880 1.608509 1.772282 1.704909 1.425073 1.866585 1.854779 1.590372 1.609439 1.974250 1.827055 1.581001 1.940192 2.074283 1.721198 2.222042 1.945522 1.806470 2.136803 1.607568 1.800887 2.422774 2.029824 1.929731 2.348420 1.825471 1.898234 1.930279 2.223591 1.756784 1.900579 2.100500 2.613799 2.300601 2.521435 1.998582 1.966424 3.021983 2.408202 2.382091 2.305148 2.289439 2.613329 2.381242 2.219085 2.448888 2.433842 2.451041 2.266099 2.371023 2.322673 2.504994 2.575035 2.579252 2.734934 2.770606 2.757409 2.656445 2.630244 2.865916 2.889740 2.662686 3.016364 2.649930 2.932033 2.907037 2.805138 2.800454 2.883448 2.729451 2.943468 2.879465 2.976088 2.778559 2.946215 2.871172 2.602578 2.933650 2.584669 2.691758 3.024025 2.721693 2.762930 2.885146 2.866500 2.893789 2.733144 2.968529 3.105966 2.917772 3.142954 3.025573 3.032745 3.626431 3.794804 3.541066 5.070475 4.906620 4.780202 5.144368 5.243941 5.123454 13.838161 13.877586 13.885699 29.772166 57.401473 57.398361 57.415235 57.394405 57.407409 57.404507 57.396856 57.386388 57.376473 57.393156 80.074294 80.073833 105.851401 105.849899 105.845356 105.844883 105.845169 105.842786 495.249923 1.341978732625D+03 PT3793.500S 2018-03-17T07:02:23.000+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 S O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H 0.311294 -0.251104 -0.417686 -0.435288 -0.424220 -0.217078 -0.264125 -0.245603 -0.427379 -0.141952 -0.195850 -0.138375 -0.056450 -0.390630 0.208469 0.296977 -0.279385 -0.090077 -0.885644 0.289833 0.262427 0.286781 0.270368 0.198206 0.223372 0.334321 0.366129 0.357574 0.261556 0.348387 0.283324 0.282167 0.279663 0.00000 -18.75201 -18.74496 -14.09501 -14.08326 -10.07402 -10.04501 -10.03261 -10.00489 -9.96899 -9.96765 -9.95934 -9.95305 -9.94460 -9.94427 -7.75003 -5.77358 -5.76792 -5.75914 -1.01660 -0.98477 -0.96742 -0.93995 -0.92809 -0.92065 -0.91932 -0.87864 -0.78981 -0.74135 -0.70893 -0.70204 -0.66916 -0.63182 -0.62365 -0.60070 -0.57591 -0.55457 -0.54443 -0.52503 -0.48983 -0.47213 -0.46774 -0.45698 -0.45300 -0.43752 -0.42853 -0.42028 -0.41822 -0.41254 -0.40494 -0.39842 -0.39044 -0.38625 -0.38069 -0.36734 -0.36323 -0.35525 -0.34452 -0.34146 -0.32032 -0.29794 -0.28159 -0.27197 -0.26780 -0.26387 -0.26298 -0.24534 -0.24242 -0.23639 -0.23393 -0.21539 -0.20272 -0.10075 -0.06283 -0.05185 -0.02452 0.01502 0.01925 0.03919 0.04478 0.05945 0.06737 0.07473 0.08397 0.09430 0.10159 0.10302 0.10747 0.12308 0.12355 0.13070 0.13280 0.13582 0.14401 0.15449 0.17135 0.17564 0.18572 0.19020 0.19889 0.20022 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-0.00106 -0.03969 0.00878 0.04955 -0.02411 -0.02141 0.00010 -0.14821 0.01268 -0.00633 -0.00322 0.00075 -0.01803 0.09716 -0.02019 0.00210 -0.00093 -0.00912 -0.00010 -0.00262 -0.00320 -0.00357 0.00904 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 0.74106 1.22732 0.97809 1.00735 1.09094 0.83053 1.79104 1.80995 1.79411 0.21200 0.20912 0.21117 0.60643 0.84653 0.64945 0.37921 0.89156 0.46064 1.13241 0.85934 0.94436 0.92265 1.16347 1.11281 1.12864 0.35626 0.32839 0.33306 1.13237 0.85941 0.94886 0.91390 1.14732 1.11650 1.16822 0.35201 0.39973 0.38564 1.13233 0.85946 0.94431 0.91166 1.12626 1.32537 0.99577 0.32166 0.52700 0.29420 1.13236 0.85948 0.94784 0.90525 1.21200 1.06618 1.15713 0.42280 0.37343 0.36246 1.13253 0.85917 0.97493 0.86028 1.27646 1.06246 1.04019 0.42316 0.38172 0.23553 1.13242 0.85928 0.95931 0.87587 1.18481 1.07339 1.14678 0.34384 0.41120 0.32431 1.15928 0.83088 0.82856 0.73382 0.97030 1.13214 0.96430 0.14113 0.43538 0.04162 1.15911 0.83116 0.82655 0.72714 0.98112 1.16049 0.99160 0.15725 0.42850 0.13389 1.17448 0.81400 0.74571 0.56138 0.85676 0.83733 0.84724 0.08884 0.13847 0.09105 1.17445 0.81406 0.74262 0.55680 0.92961 0.87635 0.74365 0.21359 0.06544 0.05740 1.17450 0.81392 0.75119 0.58139 0.74021 0.78485 0.99531 0.01532 0.05452 0.18205 1.17450 0.81392 0.75259 0.54580 0.84693 0.92055 0.77121 0.04891 0.09075 0.09304 1.17440 0.81416 0.74357 0.62332 0.90533 0.76715 0.91977 0.12096 0.08347 0.20413 1.17444 0.81435 0.79368 0.13368 0.84092 0.79321 0.87048 0.14900 0.14909 0.07029 1.17451 0.81402 0.79257 0.22084 0.92028 0.75693 0.82083 -0.00656 0.15159 0.05272 1.17420 0.81412 0.73881 0.54227 0.87259 0.86510 0.93975 -0.08996 0.26495 0.13585 1.17446 0.81407 0.75707 0.55018 0.88854 0.79233 0.86592 -0.01114 0.22833 0.02909 1.17427 0.81434 0.72734 0.82592 0.96186 0.96134 0.77456 0.24552 0.23658 0.11882 0.51379 0.19834 0.51504 0.23818 0.50672 0.20406 0.51202 0.22204 0.51268 0.30962 0.51311 0.25736 0.48848 0.17575 0.46717 0.16969 0.48194 0.15599 0.50781 0.22443 0.48321 0.16254 0.50509 0.21101 0.50525 0.21182 0.50347 0.22187 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 S O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H 0.263486 -0.281378 -0.423963 -0.438024 -0.438940 -0.246426 -0.311213 -0.237402 -0.396797 -0.155247 -0.173976 -0.093268 -0.058189 -0.356256 0.210865 0.302263 -0.257672 -0.088843 -0.840564 0.287874 0.246784 0.289217 0.265941 0.177707 0.229536 0.335773 0.363134 0.362073 0.267760 0.354251 0.283901 0.282931 0.274662 0.00000 3.07771226e+00 2.25584948e-01 -2.84566972e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.8228 0.5734 -0.7233 7.8770 -94.7449 -135.6224 -125.9206 7.9843 -16.4847 -2.9815 24.0178 -16.8598 -7.1580 7.9843 -16.4847 -2.9815 55.3681 69.3734 -39.0616 22.9175 4.2463 -27.8773 13.1284 41.1273 -15.4918 10.8072 -5642.6928 -1208.2297 -1364.8938 236.3065 -233.1884 -13.1158 72.4377 -24.2721 62.8090 -1428.3656 -1133.7744 -373.8977 -123.5194 22.6762 -20.8339 0 -1347.1556119 5.965E-9 1.459E-4 17.8566221,-12.5348211,-5.321801,5.9361477,-12.2559355,-2.2166524 C01 [X(C10H14N2O6S1)] 3.0777123 0.2255849 -0.284567 @ 0.000005453 -0.000015704 -0.000104006 0.000066000 0.000093870 -0.000098135 -0.000026763 -0.000026200 0.000003974 0.000066104 -0.000041614 0.000035779 -0.000002472 -0.000046192 0.000013044 0.000045016 -0.000365694 -0.000036131 -0.000100546 0.000223426 0.000062859 -0.000005800 -0.000068544 0.000154129 0.000102434 -0.000182910 -0.000006854 0.000020202 0.000028021 -0.000011176 0.000005414 0.000036614 -0.000023539 0.000088678 0.000021261 -0.000020745 -0.000156444 0.000041143 -0.000006961 0.000064874 0.000000935 0.000059931 -0.000165583 0.000849359 0.000186999 0.000046502 -0.000853460 -0.000249658 -0.000011944 0.000295538 0.000031547 0.000056329 -0.000035204 -0.000009501 -0.000023365 -0.000039157 0.000208514 0.000008138 0.000016424 -0.000005550 0.000007636 -0.000009808 -0.000053127 0.000004042 -0.000014455 -0.000020773 -0.000009980 0.000025084 0.000047151 -0.000018106 -0.000000990 0.000010573 0.000033416 0.000001401 -0.000032984 -0.000014124 -0.000027848 0.000005385 -0.000070721 0.000061248 0.000023278 -0.000013951 -0.000002204 -0.000027562 0.000005391 -0.000001490 0.000005581 -0.000009822 0.000014884 -0.000029629 0.000018032 0.000008104 -0.000045713 -0.000000774 0.000008636 -0.000038715 -0.000013267 0.000005527 -0.000027985 276.18179999999984 AuxInfo=1/0/N:19,17,14,13,18,16,11,10,12,15,9,8,5,7,4,3,6,2,1/CRV:2.3,5.3,6.3,10.3,14.1,17.1/rA:33SOOOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s8s10;s2s11;s5s13;s6s8s9;s7s8;s16;s1s9s17;s1;s10;s11;s12;s13;s14;s14;s3;s4;s9;s17;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000270261 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H14N2O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.18179999999984 0 1 AuxInfo=1/0/N:19,17,14,13,18,16,11,10,12,15,9,8,5,7,4,3,6,2,1/CRV:2.3,5.3,6.3,10.3,14.1,17.1/rA:33SOOOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s8s10;s2s11;s5s13;s6s8s9;s7s8;s16;s1s9s17;s1;s10;s11;s12;s13;s14;s14;s3;s4;s9;s17;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15175.inp" -scrdir="/scratch/" chk=000270261-Freq.chk nprocshared=4 mem=3GB #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 000270261 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 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000863 0.000158 0.081151 0.030117 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.049194e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1663.4696043601 226 524 226 76 76 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 33 33 33 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 0 276.18179999999984 AuxInfo=1/0/N:19,17,14,13,18,16,11,10,12,15,9,8,5,7,4,3,6,2,1/CRV:2.3,5.3,6.3,10.3,14.1,17.1/rA:33SOOOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s8s10;s2s11;s5s13;s6s8s9;s7s8;s16;s1s9s17;s1;s10;s11;s12;s13;s14;s14;s3;s4;s9;s17;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.768888 0.000000 8.063305 3.306408 0.000000 7.930847 3.613235 3.587797 0.000000 8.906468 2.834654 5.460942 4.756507 0.000000 4.992716 3.603779 4.483530 6.259167 6.141162 0.000000 5.250351 3.252108 4.358861 2.720136 5.182897 4.719219 0.000000 4.609080 2.455751 3.673006 4.162195 5.144727 2.371715 2.349363 0.000000 2.694926 4.533737 5.749027 6.415591 6.980390 2.318479 4.077658 2.389355 0.000000 7.026309 2.416478 1.469151 2.539591 4.769863 4.105972 2.910185 2.597750 4.894217 0.000000 7.833236 2.450152 2.535192 1.449780 3.885574 5.289909 2.963255 3.522809 5.907125 1.571351 0.000000 6.104333 1.459614 2.474340 3.564504 4.274463 2.792648 2.866241 1.501995 3.744485 1.555303 2.499140 0.000000 7.543301 1.502036 3.520444 2.503777 2.475065 4.991495 3.050778 3.356153 5.604684 2.490256 1.556518 2.423052 0.000000 8.884809 2.416948 4.316086 3.534315 1.463754 5.983371 4.544509 4.720328 6.873920 3.685219 2.601771 3.627324 1.528679 0.000000 4.064069 3.353509 4.484336 5.567585 5.972157 1.257550 3.658283 1.420820 1.411905 3.737403 4.827378 2.468495 4.552102 5.758762 0.000000 4.192453 3.199370 4.463218 3.796113 5.503748 3.675474 1.272080 1.431706 2.805771 3.131544 3.667014 2.557839 3.569772 5.053762 2.510654 0.000000 2.860137 4.482338 5.778459 5.084873 6.654813 4.124947 2.391100 2.455690 2.390735 4.521882 5.103331 3.855789 4.935939 6.377049 2.868904 1.451513 0.000000 1.813276 5.013455 6.309985 6.247340 7.298019 3.609839 3.629651 2.806131 1.391237 5.234826 6.047696 4.306097 5.789144 7.159871 2.481744 2.461641 1.378140 0.000000 1.878136 7.473760 8.786158 7.905815 9.377206 6.448796 5.248817 5.440953 4.152725 7.584305 8.139070 6.908606 7.918170 9.296977 5.338747 4.542293 3.100133 2.857717 0.000000 6.656397 3.304180 2.036121 2.575280 5.700031 4.396486 2.642801 2.696042 4.783847 1.098752 2.212877 2.233626 3.295428 4.615334 3.838928 2.900692 4.152912 4.939333 7.083536 0.000000 8.890284 3.120711 2.510226 2.030710 4.077222 5.988279 4.054127 4.475820 6.861711 2.186448 1.105601 3.258940 2.215943 2.639608 5.693528 4.748103 6.189056 7.094008 9.232038 2.879808 0.000000 6.388552 2.071145 2.477276 4.527807 4.757106 2.199242 3.901368 2.064466 3.802482 2.199946 3.340530 1.101100 3.277444 4.212954 2.397209 3.394091 4.515080 4.670219 7.437146 2.875099 3.872945 0.000000 7.119946 2.127133 4.392865 2.544563 2.733047 5.345190 2.576397 3.443560 5.512139 3.146036 2.199644 2.971775 1.105004 2.177956 4.687801 3.249412 4.473064 5.454755 7.288602 3.693406 3.023450 3.955860 0.000000 9.422199 2.685080 3.892712 3.964447 2.132556 5.982007 5.180139 5.025965 7.204730 3.653809 2.799825 3.709464 2.170504 1.112940 5.960253 5.592206 6.970353 7.656872 9.979821 4.682866 2.489674 4.051844 3.094530 0.000000 9.566789 3.391938 4.932976 3.460044 2.058788 6.988773 4.911881 5.520259 7.719172 4.285438 2.912634 4.494895 2.168653 1.103079 6.667070 5.637024 6.944962 7.863057 9.795978 5.096474 2.789133 5.176702 2.507723 1.803706 0.000000 8.627618 3.142157 0.992128 3.942229 4.951349 4.681380 4.888921 4.099353 6.195862 2.027291 2.675437 2.695097 3.384215 3.847648 4.845228 4.999327 6.358198 6.851925 9.414922 2.872961 2.403549 2.555029 4.399128 3.221262 4.520503 0.000000 7.051313 3.572595 3.960968 0.998694 4.964766 5.912118 1.824716 3.647429 5.743979 2.671386 1.971871 3.413761 2.665479 3.942171 5.063079 3.006015 4.195074 5.424712 6.936512 2.493809 2.848434 4.463056 2.388389 4.515474 3.981398 4.426163 0.000000 2.772914 5.283665 6.432605 7.393164 7.676171 2.468640 5.100050 3.291874 1.023698 5.723954 6.808024 4.517113 6.468171 7.658781 2.052431 3.828525 3.327481 2.114821 4.509793 5.648506 7.718364 4.372578 6.428326 7.926517 8.557158 6.835443 6.749804 0.000000 3.103282 5.236227 6.503662 5.260639 7.165710 5.213034 2.619414 3.424167 3.399301 5.179213 5.557129 4.715149 5.439715 6.873712 3.956465 2.164485 1.088511 2.171651 2.649605 4.706972 6.650927 5.478352 4.810657 7.565666 7.301314 7.118871 4.290858 4.265335 0.000000 8.319308 2.374202 5.270361 5.057261 0.992361 5.339705 5.072424 4.623275 6.288674 4.602970 4.036384 3.817348 2.581597 1.996999 5.270317 5.162042 6.253408 6.735253 8.956141 5.553748 4.346636 4.160650 2.911008 2.438999 2.872909 4.767136 5.158963 6.908852 6.876426 0.000000 2.482155 7.139535 8.782315 7.571199 8.774405 6.581444 4.934494 5.372286 4.372478 7.483720 7.843373 6.776655 7.477978 8.785729 5.430647 4.362347 3.011748 3.052935 1.099848 7.077371 8.948102 7.404355 6.740924 9.555100 9.226909 9.343232 6.591726 4.843193 2.416285 8.407909 0.000000 2.482133 7.492198 8.439993 7.482657 9.517926 6.591654 4.947409 5.375922 4.379618 7.262499 7.840107 6.798096 7.824123 9.269880 5.437943 4.371281 3.013356 3.057163 1.099851 6.628200 8.910179 7.373807 7.224066 9.923348 9.714484 9.150530 6.514840 4.852790 2.413949 9.159069 1.818165 0.000000 2.409488 8.526270 9.840859 8.993180 10.388340 7.309487 6.345798 6.482331 4.991257 8.664785 9.239008 7.963812 8.999876 10.361149 6.265109 5.634344 4.187318 3.798246 1.100086 8.150272 10.331667 8.445337 8.356609 11.050883 10.861617 10.474869 8.019178 5.180927 3.738583 9.947950 1.801293 1.801196 0.000000 C10H14N2O6S 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 0 276.18179999999984 AuxInfo=1/0/N:19,17,14,13,18,16,11,10,12,15,9,8,5,7,4,3,6,2,1/CRV:2.3,5.3,6.3,10.3,14.1,17.1/rA:33SOOOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s2s8s10;s2s11;s5s13;s6s8s9;s7s8;s16;s1s9s17;s1;s10;s11;s12;s13;s14;s14;s3;s4;s9;s17;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5983907 0.1780639 0.1706851 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= 10731 NPrTT= 54396 LenC2= 9342 LenP2D= 29939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.61D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 217 217 217 217 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1346.69271401776 -1345.52937858790 1.163335429863 -1346.43611612641 -0.906737538509 -1347.09232871202 -0.656212585609 -1347.12463318985 -0.032304477838 -1347.14966832822 -0.025035138365 -1347.15454816074 -0.004879832517 -1347.15524780836 -0.000699647624 -1347.15538556460 -0.000137756243 -1347.15541161493 -0.000026050324 -1347.15541402949 -0.000002414557 -1347.15556078035 -0.000146750866 -1347.15556101986 -0.000000239512 -1347.15556107069 -0.000000050830 -1347.15556123845 -0.000000167756 -1347.15556127557 -0.000000037126 -1347.15556127717 -0.000000001593 -1347.15556127735 -0.000000000184 -1347.15556127744 -0.000000000090 -1347.15556127742 0.000000000020 -1347.15556128 20 1.341978977268e+03 -6.495623987342e+03 2.143019844436e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 402653184 MDV= 73478531 LenX= 73478531 LenY= 73427014 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858064. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 3.82D+02 1.07D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.25D+02 2.37D+00. 99 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 7.13D-01 1.12D-01. 99 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 5.29D-04 2.60D-03. 82 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.08D-07 6.34D-05. 15 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.33D-11 4.51D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 2.35D-15 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 495 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.608 3.010 157.846 -9.628 4.865 105.176 365.376 -26.913 345.006 -28.155 24.824 169.375 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2367.300S 2018-03-17T07:12:30.000+01:00 -88.14880 -18.78630 -18.77581 -18.77353 -18.77200 -18.75201 -18.74497 -14.09501 -14.08326 -10.07403 -10.04502 -10.03260 -10.00489 -9.96899 -9.96765 -9.95934 -9.95304 -9.94460 -9.94425 -7.75003 -5.77358 -5.76792 -5.75914 -1.01660 -0.98477 -0.96742 -0.93995 -0.92809 -0.92065 -0.91932 -0.87864 -0.78982 -0.74135 -0.70893 -0.70204 -0.66916 -0.63182 -0.62365 -0.60070 -0.57591 -0.55457 -0.54443 -0.52502 -0.48983 -0.47213 -0.46774 -0.45698 -0.45300 -0.43752 -0.42853 -0.42028 -0.41822 -0.41254 -0.40493 -0.39842 -0.39044 -0.38625 -0.38069 -0.36734 -0.36323 -0.35525 -0.34452 -0.34146 -0.32031 -0.29794 -0.28159 -0.27198 -0.26780 -0.26387 -0.26299 -0.24534 -0.24242 -0.23639 -0.23393 -0.21538 -0.20273 -0.10075 -0.06283 -0.05185 -0.02452 0.01504 0.01926 0.03919 0.04479 0.05944 0.06737 0.07473 0.08397 0.09430 0.10160 0.10301 0.10746 0.12309 0.12355 0.13070 0.13280 0.13582 0.14401 0.15450 0.17135 0.17563 0.18571 0.19021 0.19889 0.20022 0.20421 0.21063 0.22296 0.22740 0.23015 0.23671 0.24324 0.26020 0.26915 0.28243 0.29280 0.30182 0.30914 0.31473 0.31844 0.32892 0.33361 0.34588 0.35619 0.35875 0.36771 0.37545 0.37765 0.38612 0.40284 0.40502 0.41718 0.42005 0.43353 0.44171 0.45161 0.46660 0.47252 0.49202 0.49385 0.50675 0.52818 0.54160 0.54663 0.55664 0.57863 0.58152 0.62056 0.62488 0.63422 0.64192 0.66144 0.69267 0.70966 0.71513 0.74909 0.76016 0.76509 0.77855 0.78773 0.81277 0.81737 0.82924 0.83750 0.85286 0.85826 0.86998 0.88859 0.90403 0.92537 0.93777 0.94033 0.94987 0.95821 0.97994 0.99940 1.00902 1.02833 1.03058 1.03154 1.04631 1.05742 1.07151 1.09967 1.10936 1.13045 1.14357 1.14957 1.17060 1.20714 1.23137 1.27281 1.28439 1.29765 1.37461 1.41886 1.54342 1.64120 1.64675 1.69554 1.70950 1.79660 1.79957 5.06765 5.08188 5.15333 7.38482 22.28300 22.37408 22.41718 22.48866 22.51322 22.51818 22.55980 22.61542 22.65764 22.68174 31.42295 31.48146 41.49400 41.49900 41.51505 41.53133 41.55334 41.57012 191.63962 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 S O O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H 0.263462 -0.281418 -0.424071 -0.438039 -0.438946 -0.246386 -0.311161 -0.237276 -0.396666 -0.154907 -0.174090 -0.093251 -0.057937 -0.356335 0.210628 0.302126 -0.257597 -0.088992 -0.840510 0.287804 0.246787 0.289236 0.265859 0.177719 0.229539 0.335746 0.363122 0.362068 0.267757 0.354247 0.283890 0.282930 0.274659 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 O O O N N C C C C C C C C C C 0.263462 -0.281418 -0.088325 -0.074917 -0.084699 -0.246386 -0.311161 -0.237276 -0.034598 0.132897 0.072697 0.195985 0.207922 0.050924 0.210628 0.302126 0.010161 -0.088992 0.000968 0.00000 -3.09030501e+00 -2.04782391e-01 1.09772332e-01 2.29607913e+02 3.00999552e+00 1.57846405e+02 -9.62777680e+00 4.86495272e+00 1.05175580e+02 -12.4647 -6.4027 -0.0015 0.0006 0.0019 4.6686 23.9519 33.3842 52.8972 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6602 33.2557 52.8930 54.2789 96.7365 98.2686 114.9756 141.1079 152.5036 163.2084 183.6740 203.2712 208.6745 219.4731 247.9155 281.6409 294.9444 307.6082 334.3322 368.1754 409.9025 413.5465 446.4177 464.6166 496.4203 528.2246 543.1435 568.7116 581.7755 597.2691 608.4578 617.0107 657.5483 664.4022 699.8557 718.5585 739.1758 783.9779 793.8407 805.6378 903.7708 917.3595 941.9569 961.5411 976.7626 978.1453 997.5745 1002.9998 1012.0165 1038.4623 1050.2270 1073.6201 1089.3533 1100.4581 1122.0555 1171.2256 1175.4581 1188.8682 1205.6789 1221.5540 1268.8545 1283.7668 1290.6657 1308.7755 1319.4099 1335.1787 1351.3896 1354.1947 1362.2277 1379.4003 1405.0922 1419.6708 1452.2662 1454.9144 1456.0724 1461.7001 1565.8231 1611.8577 1660.3469 2939.5771 3020.3026 3027.9522 3039.3309 3079.3325 3086.6475 3110.9248 3147.0107 3149.6087 3223.8330 3432.3790 3533.4450 3541.9515 3546.4731 6.3574 4.5877 6.3700 7.3217 5.9192 4.8796 5.3724 3.5982 5.9005 2.7780 5.7108 4.2149 1.4990 5.6228 6.0073 4.2117 4.9178 1.9225 2.1167 11.4853 4.4681 6.2170 1.2620 3.3429 7.0084 7.8442 4.6844 8.8748 8.4381 5.8479 1.5623 3.8880 1.0885 7.3953 2.2255 5.7557 6.0599 5.4021 2.8018 1.7590 3.7738 9.5216 4.4382 3.3376 1.1766 5.8296 1.6511 2.5476 2.9966 3.4387 3.2592 4.8427 3.9527 2.0079 2.3390 1.1973 3.9909 1.3805 1.4044 1.3568 1.3580 1.3375 1.6402 1.4153 1.3455 1.3427 1.2937 2.0629 1.2372 1.2996 1.1975 1.2800 1.0514 1.1261 1.4100 1.4237 7.0373 8.2135 6.1900 1.0694 1.0285 1.0855 1.0853 1.0940 1.0864 1.0878 1.1071 1.1033 1.0928 1.0646 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