Gaussian 09 GINC-KIMIK2034 CBGUSER 000065944 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.1722999999999 0 1 AuxInfo=1/0/N:10,12,13,14,8,9,15,11,16,7,6,3,2,4,5,1/CRV:7.3,8.3,9.3,12.1,13.1,15.1/rA:28SO1O1OO1NNCCCC3CCCC3C3HHHHHHHHHHHH/rB:;;;;;;s7;s6;s8;s2s6s8;s10;s1s9;s1s6;s3s7s12;s4s5s9;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23092.inp" -scrdir="/scratch/" chk=000065944.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000065944 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 13 14 11 15 16 28 16 9 11 14 8 15 27 10 11 17 13 16 18 12 19 20 15 21 22 23 24 25 26 1.8106 1.8067 1.2326 1.2212 1.3555 0.9809 1.222 1.4596 1.3918 1.4587 1.4355 1.3907 1.0153 1.5169 1.5088 1.0895 1.5201 1.5025 1.0965 1.5285 1.0973 1.0944 1.5092 1.0927 1.0944 1.0937 1.0946 1.0925 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 16 9 9 11 8 8 15 7 7 7 10 10 11 6 6 6 13 13 16 8 8 8 12 12 19 2 2 6 10 10 10 15 15 21 1 1 1 9 9 23 1 1 1 6 6 25 3 3 7 4 4 5 1 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 14 28 11 14 14 15 27 27 10 11 17 11 17 17 13 16 18 16 18 18 12 19 20 19 20 20 6 8 8 15 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 7 12 12 5 9 9 93.9012 111.927 121.1401 114.2595 124.5851 112.9736 123.8144 123.1617 103.7859 106.731 107.0344 112.7931 112.2989 113.3852 109.2709 106.5999 109.0277 112.2186 111.271 108.3027 104.2954 109.6478 113.8767 109.0126 112.1015 107.8129 124.1801 120.0566 115.7632 103.498 111.7605 111.5105 110.9933 108.8606 110.0317 105.1963 110.9879 107.821 113.3244 110.5511 108.8013 107.9041 108.5323 111.138 109.9565 109.5336 109.7475 127.2663 125.3305 107.3737 124.2679 110.6788 125.0532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 13 28 28 11 11 11 14 14 14 9 9 14 14 9 9 9 11 11 11 15 15 15 27 27 27 8 8 27 27 7 7 7 11 11 11 17 17 17 7 7 10 10 17 17 6 6 6 16 16 16 18 18 18 6 6 13 13 18 18 8 8 8 19 19 19 20 20 20 10 10 21 21 22 22 1 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 14 14 14 16 16 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 8 8 8 8 8 8 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 9 23 24 6 25 26 5 9 13 16 18 13 16 18 2 8 2 8 1 25 26 1 25 26 10 11 17 10 11 17 3 12 3 12 12 19 20 12 19 20 12 19 20 2 6 2 6 2 6 1 23 24 1 23 24 1 23 24 4 5 4 5 4 5 15 21 22 15 21 22 15 21 22 3 7 3 7 3 7 -23.9963 -146.9279 94.0001 9.8756 -109.2412 129.9837 0.047 179.9155 154.235 -84.2827 32.4253 -27.1222 94.3602 -148.9319 -1.5074 178.6123 179.9956 0.1153 8.3873 126.5946 -112.7258 -173.0236 -54.8164 65.8632 -17.7249 101.6345 -136.6585 164.7868 -75.8538 45.8532 -177.6542 0.4389 -0.1471 177.946 27.1891 -89.4227 149.6961 -87.9383 155.4499 34.5687 142.4437 25.8319 -95.0493 -30.5075 149.3781 82.835 -97.2795 -148.1053 31.7803 32.2554 153.6746 -83.8817 -85.7614 35.6578 158.1015 152.702 -85.8787 36.5649 148.3694 -31.7634 -92.0412 87.826 31.1797 -148.9531 -26.9 -146.4065 89.9684 90.1523 -29.3542 -152.9792 -150.563 89.9305 -33.6946 -164.9773 16.8828 -44.9459 136.9142 76.3057 -101.8342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 7042 LenP2D= 23345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.38D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00277 0.00369 0.00638 0.00916 0.01021 0.01389 0.01467 0.01964 0.02150 0.02287 0.03543 0.03625 0.03869 0.04057 0.04405 0.04681 0.05084 0.05315 0.05557 0.05707 0.05924 0.06175 0.06296 0.06505 0.06856 0.07175 0.07400 0.07994 0.08580 0.10058 0.10573 0.10899 0.11020 0.11084 0.14158 0.14480 0.15203 0.16137 0.18602 0.19283 0.19853 0.22158 0.22796 0.24644 0.24947 0.25079 0.25201 0.25516 0.26063 0.28610 0.28780 0.29164 0.29511 0.30599 0.31896 0.33364 0.33999 0.34062 0.34300 0.34321 0.34340 0.34449 0.34520 0.34546 0.34682 0.35035 0.35878 0.36600 0.39991 0.44700 0.45186 0.47548 0.51286 0.52733 0.88690 0.92991 0.94575 RFO step: Lambda=-3.67059567D-07. 1 2 3 0.00156047 0.00000249 0.00000000 0.00000284 0.00000193 0.00000193 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 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 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 3.60019 3.64085 2.39178 2.37521 2.63703 1.88089 2.35683 2.77609 2.64142 2.76331 2.75862 2.63817 1.92921 2.97628 2.92875 2.09191 2.92641 2.90586 2.09140 2.92440 2.08563 2.08273 2.90797 2.08100 2.08864 2.07595 2.07838 2.07492 2.08180 1.59097 1.91836 2.09023 1.96117 2.23116 2.00476 2.13587 2.09934 1.79146 1.94652 1.93232 1.95674 1.93258 1.90277 1.86565 1.92320 1.88210 1.97057 1.94163 1.87918 1.81902 1.90156 1.95292 1.92615 1.97187 1.89107 2.11597 2.13444 2.03256 1.83258 1.98423 1.95904 1.92423 1.88079 1.88052 1.84372 1.90268 1.89558 1.95446 1.93018 1.93402 1.83915 1.89974 1.87077 1.96102 1.94767 1.93985 2.19070 2.22640 1.86605 2.14971 1.92503 2.20815 -0.24075 -2.34396 1.83025 -0.19124 -2.29808 1.88543 0.00986 -3.10715 2.26236 -1.87354 0.17306 -0.84403 1.30326 -2.93333 -0.01435 3.10566 3.08602 -0.07716 0.62605 2.69224 -1.39860 -2.47685 -0.41066 1.78168 -0.32442 1.77368 -2.38749 3.12851 -1.05658 1.06543 -3.05747 0.07610 -0.22014 2.91343 0.42895 -1.62721 2.56534 -1.66207 2.56496 0.47432 2.49184 0.43568 -1.65496 -0.14556 3.01786 1.85236 -1.26740 -2.28462 0.87881 0.62167 2.69069 -1.42616 -1.49588 0.57314 2.73947 2.67221 -1.54195 0.62438 -3.07159 0.09561 -0.98696 2.18024 1.16319 -1.95280 -0.39558 -2.50021 1.64287 1.64358 -0.46106 -2.60115 -2.51947 1.65908 -0.48102 -2.93586 0.21397 -0.79204 2.35779 1.25598 -1.87737 0.00011 -0.00010 0.00022 0.00016 -0.00002 0.00004 0.00007 0.00008 -0.00018 0.00003 0.00004 -0.00004 0.00000 -0.00002 0.00005 0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00003 0.00001 0.00000 0.00002 0.00000 0.00003 0.00003 0.00000 0.00000 0.00004 -0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00003 -0.00008 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00004 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00004 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00000 0.00002 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00008 -0.00066 0.00003 0.00007 -0.00018 0.00007 0.00011 0.00008 -0.00009 0.00037 0.00016 0.00001 0.00000 -0.00013 0.00002 -0.00002 -0.00033 0.00048 0.00003 0.00008 0.00001 0.00006 0.00008 0.00003 -0.00002 0.00003 0.00002 0.00009 0.00011 0.00011 0.00002 -0.00012 0.00010 0.00002 -0.00004 -0.00006 0.00001 0.00005 0.00015 -0.00001 -0.00025 -0.00002 0.00007 -0.00002 -0.00019 -0.00004 0.00015 0.00043 -0.00033 0.00013 0.00016 -0.00015 -0.00005 0.00003 -0.00010 -0.00009 0.00018 -0.00011 0.00004 -0.00006 0.00012 -0.00011 -0.00001 0.00001 -0.00030 -0.00034 0.00023 0.00023 0.00009 0.00007 0.00030 0.00037 0.00007 -0.00028 -0.00015 -0.00024 -0.00011 0.00006 0.00005 0.00008 0.00015 -0.00024 -0.00201 -0.00194 -0.00195 0.00218 0.00216 0.00220 -0.00017 -0.00009 0.00125 0.00130 0.00077 0.00038 0.00044 -0.00009 -0.00017 -0.00068 0.00084 0.00033 -0.00190 -0.00142 -0.00208 -0.00285 -0.00237 -0.00303 -0.00002 -0.00020 -0.00002 0.00026 0.00007 0.00025 -0.00002 0.00043 -0.00030 0.00015 -0.00040 -0.00048 -0.00037 -0.00049 -0.00057 -0.00046 -0.00039 -0.00048 -0.00036 -0.00081 -0.00029 -0.00080 -0.00028 -0.00094 -0.00042 0.00137 0.00090 0.00122 0.00153 0.00106 0.00138 0.00154 0.00107 0.00139 0.00293 0.00300 0.00286 0.00294 0.00328 0.00335 0.00064 0.00078 0.00072 0.00088 0.00102 0.00095 0.00073 0.00087 0.00081 -0.00022 -0.00069 -0.00033 -0.00079 -0.00037 -0.00084 0.00034 -0.00025 0.00016 0.00007 0.00005 0.00001 -0.00004 0.00018 -0.00026 -0.00007 0.00002 -0.00001 0.00001 -0.00008 0.00010 0.00007 -0.00010 -0.00016 0.00001 -0.00010 0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00006 0.00002 0.00017 -0.00007 -0.00012 -0.00015 -0.00002 0.00000 -0.00014 -0.00004 0.00019 0.00034 0.00018 -0.00049 0.00009 0.00004 0.00004 0.00029 -0.00037 -0.00011 -0.00016 -0.00016 0.00017 -0.00003 0.00012 0.00004 0.00021 -0.00005 -0.00015 -0.00013 0.00007 0.00000 -0.00001 0.00009 -0.00001 0.00007 0.00001 -0.00021 0.00013 -0.00005 0.00004 0.00016 0.00005 0.00021 -0.00018 -0.00007 -0.00013 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00049 0.00029 0.00036 -0.00042 -0.00033 -0.00032 0.00054 0.00048 -0.00038 0.00006 -0.00002 0.00025 0.00069 0.00061 0.00034 0.00059 -0.00039 -0.00014 0.00017 0.00024 -0.00013 0.00085 0.00092 0.00055 -0.00100 -0.00070 -0.00122 -0.00039 -0.00009 -0.00061 0.00064 0.00037 0.00004 -0.00023 0.00120 0.00139 0.00134 0.00116 0.00135 0.00130 0.00143 0.00162 0.00157 0.00103 0.00077 0.00104 0.00078 0.00115 0.00089 -0.00050 -0.00037 -0.00026 -0.00079 -0.00066 -0.00055 -0.00059 -0.00046 -0.00035 0.00032 0.00026 0.00065 0.00059 0.00031 0.00024 -0.00101 -0.00095 -0.00098 -0.00129 -0.00124 -0.00127 -0.00118 -0.00112 -0.00116 0.00017 0.00044 0.00017 0.00044 0.00020 0.00047 0.00041 -0.00091 0.00019 0.00014 -0.00012 0.00008 0.00007 0.00026 -0.00035 0.00030 0.00018 0.00000 0.00000 -0.00021 0.00013 0.00005 -0.00043 0.00031 0.00004 -0.00002 0.00003 0.00005 0.00012 0.00003 -0.00001 0.00003 0.00002 0.00011 0.00014 0.00005 0.00004 0.00006 0.00004 -0.00009 -0.00019 -0.00007 0.00001 -0.00008 0.00011 0.00018 0.00009 0.00017 -0.00042 0.00007 -0.00015 0.00000 0.00044 0.00007 -0.00044 -0.00002 0.00000 0.00002 -0.00008 0.00014 -0.00006 0.00012 0.00013 -0.00025 -0.00010 0.00001 0.00012 -0.00011 0.00008 0.00000 -0.00022 -0.00034 0.00002 0.00036 0.00003 0.00011 0.00046 0.00042 0.00028 -0.00046 -0.00022 -0.00037 -0.00009 0.00007 0.00002 0.00008 0.00013 -0.00021 -0.00153 -0.00165 -0.00159 0.00177 0.00183 0.00188 0.00037 0.00039 0.00087 0.00136 0.00075 0.00063 0.00112 0.00051 0.00017 -0.00009 0.00045 0.00019 -0.00173 -0.00119 -0.00222 -0.00200 -0.00145 -0.00248 -0.00102 -0.00090 -0.00125 -0.00013 -0.00002 -0.00036 0.00061 0.00080 -0.00026 -0.00008 0.00080 0.00091 0.00098 0.00067 0.00078 0.00085 0.00104 0.00115 0.00121 0.00022 0.00048 0.00024 0.00050 0.00021 0.00047 0.00088 0.00053 0.00096 0.00075 0.00040 0.00083 0.00095 0.00061 0.00104 0.00325 0.00326 0.00352 0.00353 0.00358 0.00360 -0.00036 -0.00017 -0.00026 -0.00042 -0.00022 -0.00032 -0.00045 -0.00026 -0.00035 -0.00005 -0.00025 -0.00016 -0.00035 -0.00018 -0.00037 3.60060 3.63993 2.39197 2.37535 2.63691 1.88097 2.35690 2.77635 2.64106 2.76361 2.75880 2.63817 1.92921 2.97607 2.92888 2.09196 2.92598 2.90618 2.09144 2.92438 2.08566 2.08278 2.90808 2.08103 2.08862 2.07598 2.07840 2.07502 2.08194 1.59103 1.91840 2.09028 1.96121 2.23107 2.00457 2.13580 2.09935 1.79138 1.94664 1.93249 1.95683 1.93275 1.90234 1.86572 1.92304 1.88210 1.97101 1.94169 1.87874 1.81900 1.90156 1.95294 1.92607 1.97201 1.89101 2.11609 2.13458 2.03231 1.83249 1.98425 1.95915 1.92411 1.88088 1.88052 1.84350 1.90235 1.89560 1.95482 1.93021 1.93413 1.83961 1.90017 1.87105 1.96056 1.94745 1.93948 2.19061 2.22647 1.86607 2.14979 1.92516 2.20794 -0.24228 -2.34561 1.82866 -0.18947 -2.29624 1.88731 0.01023 -3.10676 2.26323 -1.87218 0.17381 -0.84340 1.30438 -2.93282 -0.01418 3.10557 3.08647 -0.07696 0.62432 2.69105 -1.40082 -2.47885 -0.41211 1.77920 -0.32543 1.77278 -2.38874 3.12838 -1.05660 1.06507 -3.05685 0.07690 -0.22040 2.91335 0.42975 -1.62630 2.56631 -1.66139 2.56574 0.47516 2.49288 0.43683 -1.65375 -0.14535 3.01834 1.85260 -1.26690 -2.28441 0.87928 0.62255 2.69122 -1.42520 -1.49514 0.57354 2.74030 2.67317 -1.54135 0.62542 -3.06834 0.09887 -0.98344 2.18377 1.16677 -1.94920 -0.39594 -2.50038 1.64261 1.64316 -0.46128 -2.60147 -2.51992 1.65882 -0.48137 -2.93592 0.21372 -0.79220 2.35744 1.25580 -1.87774 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000035 0.008530 0.001561 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.397450e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 13 14 11 15 16 28 16 9 11 14 8 15 27 10 11 17 13 16 18 12 19 20 15 21 22 23 24 25 26 1.9051 1.9267 1.2657 1.2569 1.3955 0.9953 1.2472 1.469 1.3978 1.4623 1.4598 1.3961 1.0209 1.575 1.5498 1.107 1.5486 1.5377 1.1067 1.5475 1.1037 1.1021 1.5388 1.1012 1.1053 1.0985 1.0998 1.098 1.1016 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 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 13 16 9 9 11 8 8 15 7 7 7 10 10 11 6 6 6 13 13 16 8 8 8 12 12 19 2 2 6 10 10 10 15 15 21 1 1 1 9 9 23 1 1 1 6 6 25 3 3 7 4 4 5 1 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 14 28 11 14 14 15 27 27 10 11 17 11 17 17 13 16 18 16 18 18 12 19 20 19 20 20 6 8 8 15 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 7 12 12 5 9 9 91.156 109.9137 119.7611 112.3667 127.8361 114.864 122.3765 120.2833 102.6434 111.5276 110.7136 112.1129 110.7289 109.0205 106.8941 110.191 107.8365 112.9052 111.247 107.6689 104.2224 108.9516 111.8942 110.3604 112.9797 108.3504 121.2361 122.2946 116.4572 104.9992 113.6881 112.2445 110.25 107.7616 107.7461 105.6373 109.0156 108.6088 111.9825 110.5912 110.8113 105.3755 108.8473 107.1872 112.3581 111.5935 111.1452 125.518 127.5634 106.9167 123.1694 110.296 126.5178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 14 13 13 13 28 28 11 11 11 14 14 14 9 9 14 14 9 9 9 11 11 11 15 15 15 27 27 27 8 8 27 27 7 7 7 11 11 11 17 17 17 7 7 10 10 17 17 6 6 6 16 16 16 18 18 18 6 6 13 13 18 18 8 8 8 19 19 19 20 20 20 10 10 21 21 22 1 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 13 13 13 14 14 14 16 16 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 8 8 8 8 8 8 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 15 15 15 15 15 9 23 24 6 25 26 5 9 13 16 18 13 16 18 2 8 2 8 1 25 26 1 25 26 10 11 17 10 11 17 3 12 3 12 12 19 20 12 19 20 12 19 20 2 6 2 6 2 6 1 23 24 1 23 24 1 23 24 4 5 4 5 4 5 15 21 22 15 21 22 15 21 22 3 7 3 7 3 -13.7941 -134.2989 104.8658 -10.9574 -131.6701 108.0272 0.5648 -178.0267 129.6236 -107.3458 9.9155 -48.3595 74.6711 -168.0677 -0.8221 177.9411 176.8161 -4.4207 35.8699 154.2539 -80.1341 -141.9132 -23.5291 102.0829 -18.5877 101.6245 -136.7933 179.2504 -60.5373 61.0449 -175.1801 4.3601 -12.6131 166.9271 24.577 -93.2322 146.983 -95.2295 146.9613 27.1764 142.7718 24.9626 -94.8223 -8.3402 172.9108 106.1323 -72.6166 -130.8989 50.3521 35.6192 154.1653 -81.7128 -85.7078 32.8383 156.9601 153.1066 -88.3473 35.7745 -175.9891 5.478 -56.5485 124.9185 66.6458 -111.8872 -22.665 -143.2518 94.1298 94.1702 -26.4166 -149.0351 -144.3549 95.0583 -27.5602 -168.2125 12.2596 -45.3806 135.0915 71.9623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1722999999999 AuxInfo=1/0/N:10,12,13,14,8,9,15,11,16,7,6,3,2,4,5,1/CRV:7.3,8.3,9.3,12.1,13.1,15.1/rA:28SO1O1OO1NNCCCC3CCCC3C3HHHHHHHHHHHH/rB:;;;;;;s7;s6;s8;s2s6s8;s10;s1s9;s1s6;s3s7s12;s4s5s9;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.942159 0.000000 8.111146 4.007677 0.000000 4.434862 3.907432 7.768296 0.000000 3.473071 3.849985 7.202922 2.279458 0.000000 2.648077 2.320362 5.644680 3.512335 2.729283 0.000000 5.885200 2.636149 2.341434 6.363066 5.636164 3.579431 0.000000 4.648850 2.378793 3.535049 5.490982 4.427163 2.457459 1.435464 0.000000 2.651775 2.848527 6.695006 2.352255 2.420656 1.459605 4.795319 3.828153 0.000000 5.376595 3.175898 3.560586 5.866948 4.435215 3.356873 2.323635 1.516896 4.642886 0.000000 4.005337 1.232604 4.281167 4.089622 3.451061 1.391823 2.363041 1.508784 2.483696 2.520057 0.000000 6.680390 3.278516 2.429101 6.370950 5.295449 4.354099 2.337790 2.404621 5.471034 1.528475 3.181961 0.000000 1.810595 4.246789 7.946071 3.201337 3.255404 2.430173 5.859769 4.838823 1.520115 5.743946 3.707445 6.759419 0.000000 1.806700 3.662317 6.392021 4.496438 3.191223 1.458687 4.180138 2.879947 2.451079 3.621874 2.523843 4.950506 2.643395 0.000000 6.960426 3.159188 1.221199 6.854567 6.103267 4.535805 1.390749 2.356509 5.670740 2.385516 3.208474 1.509177 6.899367 5.219176 0.000000 3.346136 3.348835 7.119715 1.355497 1.221984 2.375048 5.492665 4.435850 1.502460 4.798475 3.155200 5.540926 2.509068 3.213074 6.084697 0.000000 4.276242 3.239794 4.260964 6.021158 4.829460 2.631196 2.040580 1.089534 4.073630 2.177674 2.183679 3.301944 4.772197 2.530074 3.153292 4.862017 0.000000 3.604800 2.536276 6.490659 2.416788 3.219409 2.092006 4.759438 4.085110 1.096549 5.030929 2.616231 5.604398 2.173151 3.323257 5.600819 2.120040 4.459249 0.000000 5.761223 4.197342 3.935480 6.820442 5.202712 4.096854 2.818860 2.150417 5.466807 1.097275 3.423482 2.152441 6.404228 4.011100 2.871826 5.671714 2.344225 5.941759 0.000000 5.009511 3.337025 4.471715 5.255685 3.591729 3.184838 3.263923 2.200617 4.306400 1.094435 2.667914 2.189250 5.410114 3.412223 3.321033 4.162236 2.797832 4.839151 1.771026 0.000000 7.535365 4.365515 2.718508 7.303573 6.085598 5.343569 3.184936 3.317102 6.487595 2.183705 4.238284 1.092697 7.748116 5.793474 2.157126 6.463980 4.060488 6.672065 2.349402 2.748867 0.000000 6.778964 2.952066 2.859559 5.746090 4.897569 4.342136 2.930575 2.916402 5.221298 2.181855 3.177077 1.094351 6.629619 5.173176 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2.192209 5.971643 3.715287 7.011256 1.099832 3.330773 6.999004 3.488700 4.758971 2.420705 6.570541 5.698566 8.033166 7.001667 1.809688 0.000000 2.506867 4.008326 6.213971 5.354153 4.144027 2.136675 4.041487 2.644888 3.363105 3.081529 2.772608 4.577795 3.566666 1.097999 4.985852 4.130198 2.083316 4.155007 3.154575 2.919521 5.291078 5.032823 4.501314 3.928562 0.000000 2.485952 4.284189 6.837973 4.172603 2.644692 2.130156 4.965740 3.519132 2.882178 3.386902 3.188651 4.767525 3.350132 1.101639 5.590268 2.938507 3.470000 3.877829 3.688843 2.625612 5.446916 4.893481 3.978557 4.153069 1.814357 0.000000 6.328054 2.888381 2.653082 7.425251 6.399710 4.163024 1.020893 2.183871 5.243063 3.359025 2.868914 3.322109 6.093192 4.944620 2.104427 6.288008 2.588736 4.998506 3.838333 4.229812 4.131941 3.850610 7.131459 5.856277 4.548367 5.627229 0.000000 4.882190 5.405453 9.074433 0.995326 2.419259 4.427478 7.702912 6.641355 3.285835 6.700625 5.347396 7.362911 3.854825 4.902751 8.088389 1.970818 7.090331 3.591220 7.516514 5.818482 8.196724 6.769416 3.368245 4.750585 5.993618 4.600506 8.136363 0.000000 0.9108926 0.2610870 0.2404470 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 6992 LenP2D= 23114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.78D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1157.23474845235 -1156.66285551212 0.571892940225 -1157.40055182790 -0.737696315776 -1157.54592229566 -0.145370467762 -1157.58574663287 -0.039824337212 -1157.61012356167 -0.024376928798 -1157.61204587259 -0.001922310921 -1157.61233944974 -0.000293577152 -1157.61238761635 -0.000048166608 -1157.61239426808 -0.000006651730 -1157.61248784090 -0.000093572821 -1157.61248797074 -0.000000129836 -1157.61248829579 -0.000000325052 -1157.61248841497 -0.000000119176 -1157.61248847862 -0.000000063655 -1157.61248847994 -0.000000001314 -1157.61248848002 -0.000000000087 -1157.61248848010 -0.000000000082 -1157.61248848010 0.000000000003 -1157.61248848 19 1.154465909591e+03 -5.295167622007e+03 1.697370917401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.99363384e+00 9.65960516e-01 -3.00918613e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.032731143 0.028371362 -0.025679272 -0.001953373 -0.042794527 0.022145599 0.046944863 -0.012223646 0.027312797 -0.011346959 -0.016919909 0.019303432 0.006129705 0.002812431 -0.042226910 0.001614279 0.002455064 0.014217939 0.026351034 0.003392610 -0.001131086 -0.001348240 0.017094575 0.016184557 0.012575991 -0.011616868 0.009692499 0.001044686 -0.003445280 -0.023486687 -0.024544382 0.031270868 -0.017384467 -0.005403407 0.001820416 -0.010211522 -0.001124520 -0.003991409 0.020419146 0.027011409 0.002399614 -0.004533051 -0.026781729 0.005925819 -0.007083885 -0.002972196 0.001548211 0.016570170 -0.009867866 0.008374123 -0.004565419 0.000323397 -0.002883346 0.003520413 0.000209980 0.004499913 -0.002290677 -0.006123197 -0.000135645 -0.002049581 0.004983322 -0.003804479 -0.001755690 0.000492477 -0.006445539 0.000455972 -0.002938389 -0.002358269 -0.002322826 0.000063377 -0.002622397 0.006742541 0.004863964 0.006400636 0.001050285 -0.003310520 0.002921505 -0.008083288 0.000445846 -0.001768682 0.003731456 -0.002608408 -0.008277150 -0.008542444 0.046944863 0.014658372 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1157.64092380276 -1157.64100938329 -0.000085580530 -1157.64100928732 0.000000095978 -1157.64086341087 0.000145876451 -1157.64086148989 0.000001920975 -1157.64086425439 -0.000002764497 -1157.64086427658 -0.000000022191 -1157.64086431277 -0.000000036189 -1157.64086431360 -0.000000000830 -1157.64086431415 -0.000000000549 -1157.64086431420 -0.000000000055 -1157.64086431422 -0.000000000018 -1157.64086431 12 1.153163652571e+03 -5.235374940240e+03 1.668192895293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.100701 -18.839123 -18.796780 -18.760207 -18.731348 -14.068625 -14.027897 -10.066345 -10.025489 -9.999638 -9.991143 -9.986046 -9.976118 -9.957135 -9.928047 -9.912535 -7.701271 -5.724949 -5.720520 -5.709463 -1.046545 -0.979039 -0.967014 -0.944942 -0.901327 -0.865858 -0.759994 -0.725253 -0.722812 -0.682370 -0.645821 -0.603818 -0.579982 -0.567923 -0.540600 -0.532175 -0.504669 -0.477144 -0.466601 -0.447112 -0.443665 -0.435937 -0.420195 -0.407164 -0.393805 -0.393216 -0.383388 -0.382137 -0.372143 -0.365940 -0.362902 -0.354046 -0.350463 -0.337242 -0.327113 -0.313595 -0.304211 -0.302904 -0.263305 -0.240046 -0.232094 -0.220399 -0.212190 -0.198933 -0.081935 -0.057463 -0.035161 -0.019289 -0.007990 0.015957 0.047532 0.058298 0.067726 0.088008 0.094065 0.095349 0.101717 0.109609 0.116014 0.117568 0.130926 0.134323 0.138820 0.155454 0.169527 0.174702 0.177640 0.189324 0.201775 0.206495 0.207380 0.213151 0.228374 0.243701 0.247372 0.261384 0.270674 0.279401 0.288101 0.299647 0.311792 0.313249 0.326183 0.331475 0.338706 0.352134 0.361331 0.367731 0.379445 0.386547 0.390418 0.395604 0.410374 0.421574 0.424190 0.435324 0.452236 0.457588 0.479405 0.496447 0.517343 0.523833 0.539025 0.553655 0.564888 0.578129 0.590347 0.604425 0.620129 0.642987 0.646828 0.668960 0.682738 0.715764 0.724993 0.742930 0.757873 0.771082 0.792600 0.809202 0.814660 0.827430 0.841254 0.845753 0.872951 0.883021 0.911170 0.914887 0.928263 0.945665 0.966143 0.995166 0.996336 1.027188 1.064112 1.086777 1.098193 1.110535 1.126370 1.137023 1.156272 1.169778 1.210203 1.286289 1.335077 1.380616 1.432003 1.464866 1.556033 1.647079 1.674882 1.721413 5.125723 5.133346 5.175213 7.358016 22.334125 22.392841 22.438123 22.512040 22.540283 22.558737 22.600958 22.604985 22.646207 31.475213 31.485325 41.423995 41.502312 41.542970 41.558957 191.593690 121.096306 29.116013 29.116970 29.117337 29.117579 22.045618 22.045232 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18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74108 1.22731 0.97819 1.00833 1.08066 0.86115 1.79452 1.79980 1.80001 0.21189 0.21117 0.21090 0.64474 0.71111 0.71714 0.51827 0.66360 0.62316 1.13253 0.85917 0.97459 0.85928 1.29843 1.04738 1.02908 0.44542 0.30037 0.29896 1.13252 0.85919 0.97538 0.84800 1.04082 1.10414 1.23382 0.25889 0.38052 0.40540 1.13236 0.85938 0.95380 0.88796 1.12029 1.12886 1.19881 0.35004 0.35891 0.42129 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-840.8454 -781.0456 -263.9994 92.1234 31.2916 27.0627 0 -1157.6408643 5.619E-9 7.833E-5 -10.9907562,6.3152087,4.6755476,12.0286014,-7.3383436,2.6865868 C01 [X(C9H12N2O4S1)] -2.1312218 0.7494737 -0.6886367 @ 0.000081425 0.000044783 -0.000116670 0.000040268 -0.000168564 0.000135635 0.000126231 -0.000061541 0.000075100 0.000001304 0.000065654 0.000003533 0.000028457 0.000001909 -0.000070657 0.000286072 -0.000047378 -0.000011520 0.000079607 -0.000029818 -0.000005404 0.000074323 -0.000026980 -0.000101881 -0.000103118 0.000074511 -0.000000821 0.000019886 -0.000008069 0.000046565 -0.000254549 0.000195270 -0.000117137 -0.000053326 0.000002352 -0.000028350 0.000052908 -0.000149953 0.000106461 -0.000202063 0.000094944 0.000094929 -0.000133797 0.000101924 -0.000052452 0.000005732 -0.000096394 0.000091702 -0.000071225 0.000001872 0.000038439 -0.000014341 -0.000016692 -0.000002935 0.000010077 0.000017921 0.000005041 -0.000026408 0.000026971 -0.000014927 0.000013975 -0.000001439 0.000002520 0.000003305 -0.000000947 -0.000011542 -0.000031429 0.000023128 -0.000010042 0.000003181 -0.000009235 0.000005169 0.000046777 -0.000002616 0.000006221 0.000031572 -0.000007362 -0.000029006 -0.000005575 0.000002988 0.000000309 -0.000009267 -0.000027239 -0.000038281 232.1722999999999 AuxInfo=1/0/N:10,12,13,14,8,9,15,11,16,7,6,3,2,4,5,1/CRV:7.3,8.3,9.3,12.1,13.1,15.1/rA:28SO1O1OO1NNCCCC3CCCC3C3HHHHHHHHHHHH/rB:;;;;;;s7;s6;s8;s2s6s8;s10;s1s9;s1s6;s3s7s12;s4s5s9;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000065944 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H12N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.1722999999999 0 1 AuxInfo=1/0/N:10,12,13,14,8,9,15,11,16,7,6,3,2,4,5,1/CRV:7.3,8.3,9.3,12.1,13.1,15.1/rA:28SO1O1OO1NNCCCC3CCCC3C3HHHHHHHHHHHH/rB:;;;;;;s7;s6;s8;s2s6s8;s10;s1s9;s1s6;s3s7s12;s4s5s9;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31402.inp" -scrdir="/scratch/" chk=000065944-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 000065944 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000311 0.000094 0.080799 0.029735 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.779696e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1256.3775467006 192 444 192 64 64 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 28 28 28 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 0 232.1722999999999 AuxInfo=1/0/N:10,12,13,14,8,9,15,11,16,7,6,3,2,4,5,1/CRV:7.3,8.3,9.3,12.1,13.1,15.1/rA:28SO1O1OO1NNCCCC3CCCC3C3HHHHHHHHHHHH/rB:;;;;;;s7;s6;s8;s2s6s8;s10;s1s9;s1s6;s3s7s12;s4s5s9;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.872647 0.000000 8.240282 4.315058 0.000000 4.162954 4.689729 8.589850 0.000000 4.017133 4.075688 7.146145 2.325327 0.000000 2.710026 2.321753 5.765467 3.689048 2.814473 0.000000 6.027280 2.782228 2.359582 7.069255 5.773195 3.757306 0.000000 4.682229 2.469805 3.606835 6.010505 4.619588 2.507201 1.459801 0.000000 2.760101 2.790064 6.821579 2.408422 2.490483 1.469042 4.967155 3.876384 0.000000 5.271433 3.476717 3.669219 6.272183 4.393800 3.201829 2.370248 1.574981 4.530830 0.000000 3.988701 1.265675 4.446300 4.639943 3.644419 1.397777 2.488651 1.549828 2.480002 2.592343 0.000000 6.653981 3.740234 2.511195 7.005351 5.151645 4.284808 2.359493 2.464354 5.439413 1.547528 3.339009 0.000000 1.905137 3.990853 8.013431 2.928729 3.603580 2.424549 5.940611 4.796064 1.548591 5.600999 3.576109 6.699301 0.000000 1.926652 3.702634 6.526308 4.271916 3.162512 1.462282 4.432543 2.995884 2.435414 3.360508 2.568965 4.765149 2.736721 0.000000 7.044004 3.475155 1.256906 7.588767 6.063615 4.610259 1.396059 2.407029 5.756040 2.448566 3.355555 1.538831 6.926332 5.292145 0.000000 3.473048 3.719293 7.409975 1.395455 1.247182 2.466177 5.836329 4.707309 1.537716 4.891596 3.443118 5.700109 2.572225 3.068222 6.345303 0.000000 4.283132 3.224556 4.380533 6.402398 5.120898 2.721733 2.121223 1.106992 4.143200 2.222656 2.178457 3.362123 4.726567 2.782189 3.245606 5.120529 0.000000 3.724587 2.288682 6.561138 2.699877 3.122022 2.092582 4.871430 4.055871 1.106721 4.872704 2.514578 5.524514 2.205705 3.364083 5.629060 2.149990 4.471792 0.000000 5.561348 4.451524 4.114413 7.098098 5.163056 3.917448 2.891702 2.197204 5.321488 1.103666 3.463880 2.191210 6.209641 3.705741 2.988574 5.703344 2.368269 5.775301 0.000000 4.804103 3.594899 4.563990 5.484106 3.439543 2.848617 3.291322 2.233792 4.026281 1.102133 2.663937 2.222897 5.143940 2.894952 3.366883 4.100255 2.819491 4.515192 1.788484 0.000000 7.484367 4.840904 2.798202 7.914338 5.919966 5.261849 3.196443 3.385957 6.444349 2.230886 4.400804 1.101220 7.681264 5.564635 2.180307 6.599457 4.125340 6.588484 2.419547 2.843316 0.000000 6.817339 3.554217 2.903901 6.495918 4.686535 4.302176 2.991487 3.022976 5.220726 2.216175 3.406043 1.105258 6.623788 4.982098 2.151111 5.279355 4.052506 5.205553 3.074838 2.444889 1.782202 0.000000 2.490016 4.844009 8.960783 2.506664 3.784958 3.359690 6.964442 5.814665 2.208741 6.505435 4.539520 7.571943 1.098547 3.589228 7.883584 2.676611 5.791020 2.759487 7.132865 5.934089 8.540873 7.397248 0.000000 2.485244 3.974181 8.011132 3.776331 4.550541 2.863418 5.887873 4.910671 2.192209 5.971644 3.715287 7.011256 1.099831 3.330773 6.999004 3.488700 4.758971 2.420705 6.570540 5.698566 8.033166 7.001667 1.809688 0.000000 2.506867 4.008326 6.213971 5.354153 4.144028 2.136676 4.041487 2.644888 3.363104 3.081529 2.772609 4.577796 3.566666 1.097999 4.985852 4.130198 2.083316 4.155008 3.154575 2.919522 5.291078 5.032823 4.501314 3.928561 0.000000 2.485952 4.284189 6.837973 4.172603 2.644693 2.130156 4.965739 3.519132 2.882177 3.386903 3.188652 4.767525 3.350132 1.101638 5.590268 2.938508 3.469999 3.877829 3.688843 2.625612 5.446916 4.893482 3.978557 4.153068 1.814357 0.000000 6.328054 2.888381 2.653082 7.425251 6.399711 4.163024 1.020892 2.183872 5.243063 3.359025 2.868914 3.322110 6.093192 4.944620 2.104427 6.288008 2.588736 4.998506 3.838333 4.229812 4.131940 3.850610 7.131459 5.856278 4.548367 5.627229 0.000000 4.882190 5.405453 9.074434 0.995327 2.419259 4.427479 7.702912 6.641355 3.285836 6.700626 5.347396 7.362911 3.854825 4.902751 8.088390 1.970818 7.090331 3.591220 7.516515 5.818482 8.196725 6.769417 3.368245 4.750585 5.993619 4.600507 8.136364 0.000000 C9H12N2O4S 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 0 232.1722999999999 AuxInfo=1/0/N:10,12,13,14,8,9,15,11,16,7,6,3,2,4,5,1/CRV:7.3,8.3,9.3,12.1,13.1,15.1/rA:28SO1O1OO1NNCCCC3CCCC3C3HHHHHHHHHHHH/rB:;;;;;;s7;s6;s8;s2s6s8;s10;s1s9;s1s6;s3s7s12;s4s5s9;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9108926 0.2610870 0.2404470 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= 7750 NPrTT= 39152 LenC2= 6992 LenP2D= 23114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.78D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1157.26172891846 -1156.33412034100 0.927608577455 -1157.00788312721 -0.673762786209 -1157.56725629024 -0.559373163033 -1157.54253157195 0.024724718291 -1157.59816238640 -0.055630814445 -1157.63942618952 -0.041263803128 -1157.64088252651 -0.001456336988 -1157.64093893850 -0.000056411990 -1157.64095801172 -0.000019073223 -1157.64082308348 0.000134928248 -1157.64082120727 0.000001876205 -1157.64082390674 -0.000002699469 -1157.64082394295 -0.000000036212 -1157.64082400909 -0.000000066142 -1157.64082401036 -0.000000001264 -1157.64082401050 -0.000000000137 -1157.64082401053 -0.000000000038 -1157.64082401055 -0.000000000018 -1157.64082401 19 1.153163699193e+03 -5.235375016720e+03 1.668192946816e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255503. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.42D-15 1.15D-09 XBig12= 2.22D+02 6.38D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.42D-15 1.15D-09 XBig12= 9.36D+01 2.53D+00. 84 vectors produced by pass 2 Test12= 9.42D-15 1.15D-09 XBig12= 2.99D-01 7.01D-02. 84 vectors produced by pass 3 Test12= 9.42D-15 1.15D-09 XBig12= 3.59D-04 1.48D-03. 66 vectors produced by pass 4 Test12= 9.42D-15 1.15D-09 XBig12= 6.01D-08 1.79D-05. 9 vectors produced by pass 5 Test12= 9.42D-15 1.15D-09 XBig12= 5.37D-12 2.12D-07. 2 vectors produced by pass 6 Test12= 9.42D-15 1.15D-09 XBig12= 1.02D-15 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 413 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.114 10.674 115.006 2.214 -4.773 115.102 278.036 35.806 203.843 2.263 -26.254 228.671 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1621.800S 2017-05-31T03:46:46.000+02:00 -88.10069 -18.83913 -18.79678 -18.76021 -18.73135 -14.06864 -14.02790 -10.06635 -10.02549 -9.99964 -9.99115 -9.98605 -9.97611 -9.95713 -9.92805 -9.91253 -7.70126 -5.72494 -5.72051 -5.70945 -1.04655 -0.97904 -0.96702 -0.94494 -0.90133 -0.86586 -0.75999 -0.72525 -0.72281 -0.68237 -0.64582 -0.60382 -0.57998 -0.56792 -0.54060 -0.53218 -0.50467 -0.47714 -0.46660 -0.44711 -0.44367 -0.43594 -0.42019 -0.40716 -0.39380 -0.39321 -0.38339 -0.38214 -0.37214 -0.36594 -0.36290 -0.35405 -0.35046 -0.33724 -0.32711 -0.31359 -0.30421 -0.30290 -0.26330 -0.24005 -0.23210 -0.22040 -0.21218 -0.19893 -0.08195 -0.05746 -0.03516 -0.01929 -0.00799 0.01596 0.04754 0.05831 0.06773 0.08801 0.09406 0.09535 0.10172 0.10960 0.11601 0.11757 0.13090 0.13433 0.13882 0.15543 0.16953 0.17468 0.17762 0.18933 0.20182 0.20649 0.20739 0.21316 0.22837 0.24365 0.24736 0.26140 0.27068 0.27935 0.28812 0.29965 0.31178 0.31326 0.32619 0.33146 0.33872 0.35215 0.36136 0.36774 0.37946 0.38658 0.39043 0.39561 0.41038 0.42157 0.42419 0.43532 0.45223 0.45758 0.47940 0.49646 0.51736 0.52383 0.53902 0.55367 0.56490 0.57813 0.59035 0.60443 0.62013 0.64299 0.64682 0.66895 0.68274 0.71577 0.72499 0.74293 0.75787 0.77108 0.79260 0.80921 0.81467 0.82742 0.84128 0.84575 0.87295 0.88302 0.91119 0.91489 0.92826 0.94567 0.96614 0.99516 0.99634 1.02722 1.06411 1.08677 1.09820 1.11052 1.12636 1.13702 1.15627 1.16978 1.21020 1.28629 1.33509 1.38062 1.43200 1.46487 1.55602 1.64709 1.67488 1.72140 5.12575 5.13337 5.17521 7.35803 22.33412 22.39284 22.43812 22.51204 22.54029 22.55874 22.60096 22.60499 22.64621 31.47520 31.48532 41.42399 41.50231 41.54297 41.55896 191.59370 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 S O O O O N N C C C C C C C C C H H H H H H H H H H H H 0.197147 -0.245297 -0.238693 -0.411688 -0.220173 -0.130682 -0.348866 -0.210520 -0.121799 -0.430751 0.235714 -0.521678 -0.713431 -0.649532 0.145454 0.198862 0.251839 0.330933 0.242775 0.247188 0.255194 0.260002 0.300083 0.287714 0.268809 0.307033 0.323930 0.390433 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 S O O O O N N C C C C C C C C C 0.197147 -0.245297 -0.238693 -0.021255 -0.220173 -0.130682 -0.024936 0.041319 0.209134 0.059212 0.235714 -0.006482 -0.125633 -0.073690 0.145454 0.198862 0.00000 -2.14346282e+00 -6.82151253e-01 7.19744698e-01 1.71114252e+02 1.06740621e+01 1.15006469e+02 2.21366711e+00 -4.77324021e+00 1.15102324e+02 -12.2971 -9.6649 -4.4418 -0.0017 -0.0005 0.0002 24.1968 33.5173 51.5801 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8193 33.2322 51.5691 55.8444 64.2762 67.9208 110.3989 149.1372 190.2418 213.6555 256.5737 292.7118 323.7646 354.8459 416.0968 446.2896 470.8433 491.1850 515.4240 567.8907 585.8571 602.5817 617.8554 632.3261 652.4559 678.5898 682.8569 702.6593 763.8080 796.4001 827.9274 848.0542 877.0034 909.8351 926.4173 945.2509 976.6866 1010.4328 1019.7075 1044.0131 1047.3427 1113.8298 1133.9659 1141.5230 1158.4785 1186.9790 1192.5729 1221.0724 1228.0942 1253.3681 1266.0564 1267.6994 1280.4944 1286.4779 1309.8847 1333.3655 1345.6331 1379.8187 1395.3618 1451.4019 1460.5657 1468.8282 1474.9276 1592.4622 1663.8306 1676.8231 2992.0392 3020.6658 3023.1672 3027.8864 3040.0703 3062.1116 3087.9862 3104.0315 3130.1858 3146.1694 3519.8128 3571.5025 7.4035 4.3951 8.2447 9.0287 7.1563 8.8913 3.0671 5.2041 3.2741 3.3861 3.0897 4.9130 5.4863 5.2463 10.6387 4.9321 3.8803 1.6804 4.3049 3.5081 3.3430 2.4892 2.6481 2.9191 3.4525 4.3739 5.0952 4.6573 2.9633 4.2928 2.4069 3.8804 3.0553 1.9000 1.7809 2.1751 2.1027 2.3490 2.1881 2.0353 2.1559 2.1637 1.4801 1.2436 1.4151 1.2972 1.9498 1.7035 1.5496 1.7286 1.8717 1.5116 1.4094 1.3479 1.4742 1.8488 1.6806 2.5897 1.9474 1.0863 1.0886 1.0902 1.0932 10.1946 9.4214 8.8283 1.0833 1.0818 1.0611 1.0658 1.0590 1.0586 1.1022 1.1023 1.1069 1.1089 1.0643 1.0783 0.0023 0.0029 0.0129 0.0166 0.0174 0.0242 0.0220 0.0682 0.0698 0.0911 0.1198 0.2480 0.3388 0.3892 1.0852 0.5788 0.5068 0.2389 0.6738 0.6666 0.6760 0.5325 0.5956 0.6877 0.8659 1.1867 1.3998 1.3548 1.0186 1.6042 0.9721 1.6443 1.3846 0.9267 0.9006 1.1451 1.1818 1.4130 1.3405 1.3071 1.3934 1.5815 1.1213 0.9548 1.1190 1.0768 1.6338 1.4965 1.3770 1.5999 1.7676 1.4312 1.3616 1.3143 1.4903 1.9366 1.7930 2.9049 2.2340 1.3483 1.3683 1.3857 1.4012 15.2321 15.3669 14.6251 5.7138 5.8160 5.7137 5.7569 5.7665 5.8483 6.1922 6.2575 6.3898 6.4671 7.7688 8.1041 0.7474 0.6513 0.8994 2.2589 2.4915 2.8897 4.0612 4.9965 3.4336 2.7179 1.2844 7.9933 12.7517 4.5982 7.5593 22.0312 7.9451 34.2335 27.1618 65.1086 4.3701 66.1019 52.3254 61.0904 9.4541 25.4699 48.3066 10.4966 0.9204 8.8345 15.5008 8.3653 9.8256 4.8504 23.1644 3.2151 3.9020 20.9477 23.9887 82.3189 185.2749 32.1157 2.8264 34.3868 55.0554 17.0503 30.3161 23.1226 40.3477 192.1782 19.5965 26.3570 2.4133 5.4176 38.1737 65.2444 13.6146 41.9669 91.8712 8.9513 9.5307 4.6977 8.8887 219.4661 169.8730 482.9991 35.3134 22.8157 20.1401 14.3038 22.9384 15.1087 7.1044 21.1932 6.0593 2.2266 36.2773 33.0970 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.13 0.04 0.09 -0.01 -0.02 -0.02 -0.06 0.18 0.10 0.18 0.05 0.08 0.33 -0.06 -0.10 -0.02 -0.16 -0.14 0.03 0.05 0.03 0.00 -0.02 -0.03 -0.01 -0.09 -0.06 -0.09 0.01 -0.02 -0.01 -0.07 -0.07 -0.14 0.07 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