Gaussian 09 GINC-KIMIK2029 CBGUSER 000195031 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.18699999999984 0 1 AuxInfo=1/0/N:10,17,15,16,13,14,9,8,11,12,7,6,4,5,2,3,1/E:(3,4)(5,6)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,14.1,15.1,16.1/rA:32SO1O1OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;s1s7;s1;s7;s9;s4s5s7;s11;s11;s13;s14;s15s16;s8;s8;s9;s9;s10;s10;s10;s6;s6;s13;s14;s15;s16;s4;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29836.inp" -scrdir="/scratch/" chk=000195031.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000195031 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 2 3 8 9 12 31 12 7 25 26 8 10 12 18 19 11 20 21 22 23 24 13 14 15 27 16 28 17 29 17 30 32 1.4545 1.4474 1.7806 1.7676 1.3831 0.9968 1.2036 1.4858 1.0134 1.0162 1.5303 1.5269 1.5631 1.1211 1.1084 1.4978 1.1097 1.1168 1.0985 1.0982 1.1091 1.4032 1.4046 1.3982 1.0877 1.396 1.0946 1.3976 1.089 1.3993 1.0895 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 12 7 7 25 6 6 6 8 8 10 1 1 1 7 7 18 1 1 1 11 11 20 7 7 7 22 22 23 9 9 13 4 4 5 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 1 1 1 1 1 4 6 6 6 7 7 7 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 8 9 8 9 9 31 25 26 26 8 10 12 10 12 12 7 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 13 14 14 5 7 7 15 27 27 16 28 28 17 29 29 17 30 30 16 32 32 119.2072 109.2883 109.0046 105.7273 109.1881 103.2253 112.0743 113.4664 112.726 109.0816 107.7704 109.2526 107.9561 113.6472 111.1531 106.9213 116.3078 108.7486 111.4695 107.0783 109.459 102.8175 111.3546 111.3977 110.7577 110.218 108.7421 104.1092 112.3888 111.3895 112.1182 107.4428 105.8343 107.3246 120.0453 120.1882 119.754 119.1692 112.01 128.6353 119.9384 120.4066 119.6518 119.9278 120.2083 119.8402 120.2836 119.7159 120.0001 120.3224 119.6792 119.9975 119.7722 120.1444 120.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 8 8 8 31 31 25 25 25 26 26 26 6 6 6 10 10 10 12 12 12 6 6 6 8 8 8 12 12 12 6 6 8 8 10 10 1 1 20 20 21 21 9 9 14 14 9 9 13 13 11 11 27 27 11 11 28 28 13 13 29 29 14 14 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 18 19 7 18 19 7 18 19 11 20 21 11 20 21 11 20 21 5 7 8 10 12 8 10 12 1 18 19 1 18 19 1 18 19 22 23 24 22 23 24 22 23 24 4 5 4 5 4 5 13 14 13 14 13 14 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 16 32 16 32 15 32 15 32 -0.0404 -120.9563 126.3851 129.4276 8.5117 -104.147 -115.931 123.153 10.4944 61.11 -175.4032 -60.0301 -70.6735 52.8133 168.1864 177.2027 -59.3105 56.0626 5.0089 -179.518 -65.0244 171.0517 55.1217 170.3498 46.4259 -69.5041 -175.7505 -53.9485 56.8256 -54.5303 67.2717 178.0458 66.1416 -172.0565 -61.2823 -58.9386 61.6934 -178.0145 -179.3265 -58.6944 61.5977 57.6503 178.2823 -61.4255 -105.8066 69.1317 12.189 -172.8727 136.7486 -48.3131 119.5384 -61.7498 -4.6176 174.0942 -118.1508 60.5609 178.4443 -2.1983 -0.273 179.0843 -178.4565 3.3207 0.259 -177.9638 -0.0382 179.7323 -179.4005 0.3701 0.0664 -179.6012 178.2957 -1.3719 0.3632 179.9456 -179.4067 0.1757 -0.3775 -179.9601 179.2891 -0.2936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 192 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 32 32 32 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= 9316 NPrTT= 46761 LenC2= 8385 LenP2D= 26947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.61D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.00357 0.00410 0.00526 0.00620 0.00652 0.01183 0.01540 0.01961 0.02037 0.02074 0.02087 0.02106 0.02109 0.02115 0.02119 0.02124 0.02258 0.03392 0.04291 0.04732 0.05108 0.05192 0.05250 0.05717 0.05760 0.06126 0.06871 0.07591 0.08184 0.08368 0.08664 0.10697 0.11871 0.12567 0.15141 0.15689 0.15821 0.15977 0.15998 0.15999 0.16000 0.16002 0.16019 0.16050 0.16117 0.16152 0.16534 0.16882 0.18024 0.21287 0.21987 0.22009 0.22589 0.23601 0.23985 0.24712 0.25435 0.25926 0.27920 0.29567 0.29904 0.31609 0.31909 0.32663 0.32757 0.32823 0.33415 0.33823 0.33944 0.34276 0.34640 0.34865 0.34937 0.35043 0.35082 0.39028 0.41651 0.41739 0.44679 0.45075 0.45364 0.45723 0.45904 0.46061 0.47118 0.49534 0.60881 0.93816 1.00286 RFO step: Lambda=-1.59465543D-07. 1 2 3 0.00209075 0.00000159 0.00000000 0.00000067 0.00000025 0.00000025 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 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 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 3.10847 3.09189 3.69761 3.83601 2.67936 1.88057 2.35174 2.80552 1.93590 1.93467 2.90990 2.91195 2.92636 2.07876 2.08098 2.80098 2.08025 2.07864 2.08567 2.08494 2.08178 2.68720 2.68740 2.66470 2.07098 2.66431 2.07034 2.67418 2.06977 2.67448 2.06982 2.07060 2.09436 1.89270 1.87812 1.86602 1.88969 1.82522 1.89045 2.01971 1.99421 1.98869 1.83420 1.90433 1.88465 1.95877 1.96830 1.90998 1.95892 1.80410 1.82539 1.94666 1.96151 1.95798 1.90145 1.76225 1.74960 2.01054 2.02478 1.97284 1.91994 1.91216 1.92483 1.91019 1.87896 1.91748 2.10097 2.10026 2.08146 2.12212 1.94186 2.20867 2.09985 2.08657 2.09671 2.09958 2.08560 2.09786 2.09554 2.09291 2.09471 2.09587 2.09307 2.09420 2.09388 2.09457 2.09471 -0.14150 -2.24142 1.98974 2.13990 0.03998 -2.01204 -2.14159 2.04167 -0.01035 1.08728 -3.07239 -1.04592 -1.20059 0.92292 2.94939 3.09759 -1.06208 0.96440 0.07100 3.06670 -1.21228 2.96711 0.89262 2.70891 0.60512 -1.46938 3.05189 -1.21616 1.00008 -1.16381 0.85133 3.06757 1.00307 3.01822 -1.04873 -1.08434 1.01621 3.12889 -3.10994 -1.00938 1.10329 0.97429 3.07485 -1.09566 -1.48072 1.50611 0.53808 -2.75827 2.73157 -0.56478 1.59834 -1.50933 -0.36640 2.80911 -2.72779 0.44773 -3.12787 0.00308 -0.01984 3.11111 3.12702 0.00310 0.01897 -3.10495 0.00762 3.14154 -3.12327 0.01065 -0.00589 -3.13858 3.11791 -0.01479 0.00567 3.13998 -3.12824 0.00606 -0.00654 -3.14084 3.12614 -0.00816 -0.00001 0.00005 0.00003 0.00004 -0.00003 0.00000 -0.00002 0.00011 0.00004 0.00003 -0.00002 -0.00003 0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00003 0.00007 -0.00007 0.00007 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00005 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00022 0.00003 0.00072 -0.00018 0.00006 0.00004 0.00023 0.00010 0.00010 0.00009 -0.00013 0.00022 -0.00002 0.00001 -0.00018 0.00002 -0.00005 0.00008 -0.00005 0.00002 -0.00003 0.00010 0.00002 0.00005 -0.00003 0.00001 0.00005 0.00001 0.00009 0.00002 0.00003 0.00012 0.00022 0.00009 -0.00024 0.00012 -0.00040 0.00057 -0.00015 -0.00012 -0.00021 -0.00001 0.00006 -0.00032 0.00000 0.00007 0.00017 0.00018 -0.00035 0.00010 0.00007 -0.00010 0.00009 0.00008 -0.00004 -0.00010 0.00001 0.00003 0.00000 0.00013 -0.00006 0.00012 -0.00001 -0.00028 0.00011 0.00007 -0.00012 0.00005 0.00018 -0.00018 -0.00003 0.00000 -0.00007 0.00007 -0.00003 -0.00002 0.00006 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00003 0.00002 -0.00005 -0.00045 -0.00042 -0.00041 -0.00032 -0.00028 -0.00027 -0.00046 -0.00043 -0.00042 0.00121 0.00125 0.00120 0.00091 0.00095 0.00090 0.00132 0.00135 0.00131 -0.00041 -0.00056 0.00019 0.00017 0.00011 0.00083 0.00081 0.00075 -0.00001 -0.00028 -0.00019 0.00006 -0.00021 -0.00012 0.00034 0.00006 0.00016 -0.00014 -0.00011 0.00006 -0.00017 -0.00014 0.00003 -0.00038 -0.00036 -0.00019 0.00011 -0.00003 -0.00006 -0.00020 0.00012 -0.00002 -0.00042 -0.00026 -0.00044 -0.00027 -0.00049 -0.00032 0.00011 0.00015 -0.00006 -0.00002 -0.00006 -0.00013 0.00010 0.00004 -0.00001 -0.00002 -0.00005 -0.00006 -0.00007 -0.00001 -0.00001 0.00006 0.00004 0.00009 0.00005 0.00010 0.00000 -0.00005 -0.00007 -0.00011 -0.00007 0.00001 0.00001 0.00017 -0.00008 -0.00006 -0.00004 0.00023 0.00004 0.00003 -0.00020 -0.00007 0.00006 0.00002 -0.00004 0.00005 0.00000 0.00004 -0.00003 0.00003 0.00004 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00011 -0.00017 -0.00014 0.00037 -0.00014 0.00006 -0.00016 -0.00021 -0.00006 -0.00004 0.00013 0.00005 -0.00007 -0.00008 0.00003 -0.00023 0.00007 0.00013 -0.00003 0.00006 0.00000 0.00018 0.00001 -0.00023 0.00010 0.00004 -0.00012 0.00001 0.00020 0.00005 -0.00006 -0.00002 -0.00018 0.00003 0.00001 -0.00003 0.00001 0.00004 -0.00006 0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00001 -0.00060 -0.00048 -0.00057 -0.00067 -0.00056 -0.00064 -0.00038 -0.00027 -0.00036 0.00092 0.00111 0.00092 0.00083 0.00103 0.00083 0.00090 0.00110 0.00091 0.00032 0.00025 -0.00022 -0.00017 -0.00031 0.00031 0.00035 0.00022 0.00013 0.00006 0.00008 0.00023 0.00015 0.00018 0.00014 0.00007 0.00009 -0.00033 -0.00027 -0.00034 -0.00031 -0.00026 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-0.00003 0.00000 0.00002 -0.00001 0.00004 -0.00004 0.00003 0.00003 -0.00005 -0.00105 -0.00090 -0.00098 -0.00099 -0.00084 -0.00091 -0.00084 -0.00070 -0.00077 0.00213 0.00236 0.00213 0.00174 0.00197 0.00174 0.00222 0.00245 0.00221 -0.00010 -0.00031 -0.00002 0.00000 -0.00020 0.00114 0.00116 0.00097 0.00013 -0.00022 -0.00011 0.00029 -0.00006 0.00006 0.00049 0.00014 0.00025 -0.00046 -0.00038 -0.00028 -0.00048 -0.00040 -0.00030 -0.00056 -0.00048 -0.00038 0.00069 0.00048 0.00045 0.00025 0.00050 0.00030 -0.00058 -0.00040 -0.00079 -0.00060 -0.00079 -0.00061 0.00014 0.00020 -0.00005 0.00001 -0.00004 -0.00024 0.00015 -0.00006 -0.00008 -0.00003 -0.00014 -0.00009 -0.00012 -0.00010 0.00009 0.00010 0.00011 0.00007 0.00006 0.00002 -0.00001 0.00003 -0.00002 0.00001 3.10851 3.09212 3.69765 3.83689 2.67911 1.88057 2.35174 2.80597 1.93604 1.93480 2.90979 2.91174 2.92663 2.07877 2.08095 2.80086 2.08028 2.07862 2.08571 2.08492 2.08184 2.68717 2.68753 2.66473 2.07102 2.66428 2.07035 2.67420 2.06978 2.67457 2.06983 2.07062 2.09444 1.89303 1.87805 1.86565 1.89018 1.82468 1.89107 2.01939 1.99387 1.98842 1.83415 1.90453 1.88438 1.95869 1.96829 1.91018 1.95887 1.80382 1.82562 1.94670 1.96147 1.95807 1.90172 1.76223 1.74926 2.01065 2.02485 1.97272 1.92008 1.91230 1.92500 1.91012 1.87866 1.91741 2.10107 2.10015 2.08147 2.12231 1.94172 2.20859 2.09987 2.08653 2.09674 2.09956 2.08556 2.09793 2.09551 2.09291 2.09473 2.09587 2.09312 2.09417 2.09391 2.09460 2.09466 -0.14255 -2.24233 1.98877 2.13892 0.03914 -2.01295 -2.14243 2.04097 -0.01112 1.08942 -3.07003 -1.04379 -1.19885 0.92490 2.95113 3.09982 -1.05962 0.96661 0.07090 3.06639 -1.21230 2.96711 0.89242 2.71005 0.60628 -1.46841 3.05201 -1.21638 0.99997 -1.16352 0.85127 3.06762 1.00356 3.01835 -1.04848 -1.08481 1.01583 3.12861 -3.11042 -1.00978 1.10299 0.97373 3.07437 -1.09604 -1.48004 1.50660 0.53853 -2.75802 2.73206 -0.56449 1.59776 -1.50973 -0.36719 2.80851 -2.72858 0.44713 -3.12774 0.00328 -0.01989 3.11113 3.12698 0.00286 0.01912 -3.10500 0.00755 3.14152 -3.12341 0.01056 -0.00601 -3.13868 3.11799 -0.01469 0.00578 3.14004 -3.12818 0.00608 -0.00655 -3.14081 3.12612 -0.00814 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000020 0.007341 0.002091 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.802992e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 2 3 8 9 12 31 12 7 25 26 8 10 12 18 19 11 20 21 22 23 24 13 14 15 27 16 28 17 29 17 30 32 1.6449 1.6362 1.9567 2.0299 1.4179 0.9952 1.2445 1.4846 1.0244 1.0238 1.5399 1.5409 1.5486 1.1 1.1012 1.4822 1.1008 1.1 1.1037 1.1033 1.1016 1.422 1.4221 1.4101 1.0959 1.4099 1.0956 1.4151 1.0953 1.4153 1.0953 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 2 3 3 8 12 7 7 25 6 6 6 8 8 10 1 1 1 7 7 18 1 1 1 11 11 20 7 7 7 22 22 23 9 9 13 4 4 5 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 1 1 1 1 1 4 6 6 6 7 7 7 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 8 9 8 9 9 31 25 26 26 8 10 12 10 12 12 7 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 13 14 14 5 7 7 15 27 27 16 28 28 17 29 29 17 30 30 16 32 32 119.9979 108.4435 107.6086 106.9153 108.2714 104.5774 108.3147 115.7207 114.2598 113.9435 105.092 109.1102 107.9826 112.2293 112.7753 109.4336 112.2381 103.3673 104.5869 111.5357 112.3865 112.184 108.9453 100.9696 100.2444 115.1956 116.0116 113.0354 110.0044 109.5587 110.2848 109.4459 107.6566 109.8637 120.3769 120.3362 119.2587 121.5884 111.2601 126.5476 120.3127 119.5518 120.1327 120.2973 119.4963 120.1986 120.0655 119.915 120.0181 120.0847 119.9243 119.9891 119.9707 120.01 120.018 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 8 8 8 31 31 25 25 25 26 26 26 6 6 6 10 10 10 12 12 12 6 6 6 8 8 8 12 12 12 6 6 8 8 10 10 1 1 20 20 21 21 9 9 14 14 9 9 13 13 11 11 27 27 11 11 28 28 13 13 29 29 14 14 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 18 19 7 18 19 7 18 19 11 20 21 11 20 21 11 20 21 5 7 8 10 12 8 10 12 1 18 19 1 18 19 1 18 19 22 23 24 22 23 24 22 23 24 4 5 4 5 4 5 13 14 13 14 13 14 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 16 32 16 32 15 32 15 -8.1073 -128.4241 114.0039 122.6075 2.2907 -115.2813 -122.704 116.9792 -0.5928 62.2967 -176.0349 -59.9266 -68.7889 52.8795 168.9879 177.4791 -60.8525 55.2558 4.0678 175.7091 -69.4587 170.0029 51.1432 155.2091 34.6706 -84.189 174.8602 -69.6807 57.3004 -66.6816 48.7775 175.7586 57.4718 172.931 -60.088 -62.1283 58.2247 179.272 -178.1864 -57.8334 63.2139 55.8227 176.1758 -62.777 -84.8392 86.2938 30.8297 -158.0374 156.5073 -32.3598 91.578 -86.4783 -20.9934 160.9504 -156.2906 25.6532 -179.2139 0.1767 -1.1369 178.2538 179.1649 0.1775 1.087 -177.9004 0.4368 179.9972 -178.9502 0.6101 -0.3374 -179.8274 178.6428 -0.8472 0.3251 179.9073 -179.2348 0.3474 -0.3748 -179.957 179.1149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.18699999999984 AuxInfo=1/0/N:10,17,15,16,13,14,9,8,11,12,7,6,4,5,2,3,1/E:(3,4)(5,6)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,14.1,15.1,16.1/rA:32SO1O1OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;s1s7;s1;s7;s9;s4s5s7;s11;s11;s13;s14;s15s16;s8;s8;s9;s9;s10;s10;s10;s6;s6;s13;s14;s15;s16;s4;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.454531 0.000000 1.447380 2.503032 0.000000 3.109019 3.118701 4.507220 0.000000 4.403028 3.856247 5.717503 2.232624 0.000000 4.091848 4.411870 4.871580 3.328498 3.102063 0.000000 2.815586 2.939251 3.792011 2.444779 2.498290 1.485815 0.000000 1.780562 2.645194 2.581169 2.653289 3.715201 2.436687 1.530318 0.000000 1.767641 2.629588 2.627021 2.995735 4.941261 5.010159 3.886548 2.781202 0.000000 3.241786 2.879162 3.969820 3.589896 2.967059 2.456683 1.526924 2.558882 4.712882 0.000000 2.701158 3.122399 3.213981 4.127584 5.946630 6.404569 5.162099 4.145043 1.497830 5.741253 0.000000 3.332449 3.072568 4.643835 1.383141 1.203629 2.466376 1.563124 2.551792 3.884006 2.482787 5.026178 0.000000 3.774397 4.408526 3.864247 5.351216 7.285772 7.484481 6.341419 5.146204 2.513396 6.965693 1.403215 6.318077 0.000000 3.225251 2.977269 3.891766 4.360656 5.827503 6.862648 5.481622 4.783537 2.516425 5.804330 1.404644 5.120497 2.428658 0.000000 4.923029 5.307631 4.930463 6.487038 8.321069 8.770886 7.552971 6.432646 3.797044 8.042825 2.425313 7.442319 1.398163 2.798105 0.000000 4.515438 4.198128 4.950204 5.698811 7.082670 8.246612 6.847813 6.145425 3.797189 7.062937 2.424558 6.458824 2.797526 1.396010 2.419411 0.000000 5.230240 5.226747 5.398730 6.636478 8.236576 9.109982 7.775002 6.861074 4.300822 8.089873 2.803269 7.506179 2.424668 2.424728 1.397617 1.399294 0.000000 2.389652 3.373829 2.561203 3.745661 4.592639 2.591493 2.146249 1.121086 3.544655 2.838559 4.842076 3.498872 5.672342 5.578111 6.962035 6.883746 7.492353 0.000000 2.417337 3.426375 3.218121 2.487940 3.975503 2.648143 2.168050 1.108368 2.691819 3.504353 4.181996 2.796910 5.055504 5.012494 6.414408 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74090 1.22759 0.97445 1.00728 1.15091 0.40210 1.80022 1.80035 1.79987 0.20837 0.20727 0.20835 0.75478 0.75721 0.74594 0.47265 0.19561 0.37014 1.13249 0.85913 0.94888 1.03642 1.23861 1.10000 1.08528 0.48781 0.36573 0.35139 1.13252 0.85907 0.95388 1.03275 1.22489 0.98100 1.20939 0.45547 0.28946 0.44539 1.13229 0.85946 0.94556 0.88111 1.16999 1.10823 1.19431 0.39216 0.33276 0.43744 1.13245 0.85921 0.97526 0.82542 1.14291 1.15630 1.11367 0.35223 0.26455 0.36970 1.15936 0.83100 0.83905 0.81162 0.91414 1.20449 0.94933 0.15789 0.55626 0.14004 1.17441 0.81400 0.73465 0.48869 0.81972 0.82865 0.89928 -0.01768 0.01192 0.03984 1.17418 0.81395 0.71506 0.78182 0.84814 0.94690 0.92865 0.07540 0.25635 0.19780 1.17411 0.81396 0.71024 0.84530 0.90451 0.95808 0.88543 0.11831 0.26290 0.15008 1.17416 0.81429 0.71996 0.72285 0.95509 0.94120 0.84441 0.24610 0.22151 0.11010 1.17433 0.81398 0.75178 0.36250 0.88585 0.85873 0.86562 -0.16407 -0.01962 -0.01156 1.17466 0.81383 0.81075 0.23740 0.76027 0.93965 0.74101 0.11481 0.10952 0.13149 1.17438 0.81402 0.75479 0.53855 0.92195 0.84848 0.85458 0.07000 0.21607 0.24173 1.17436 0.81399 0.75383 0.54630 0.95103 0.83439 0.84282 0.11363 0.15738 0.13120 1.17439 0.81412 0.75668 0.50466 0.93461 0.84353 0.84366 0.10203 0.13278 0.11265 1.17439 0.81411 0.75653 0.51150 0.92120 0.84722 0.85297 -0.04322 0.19334 0.20378 1.17439 0.81414 0.75686 0.51966 0.94147 0.83633 0.84101 0.11826 0.11744 0.12088 0.49124 0.17135 0.50380 0.21492 0.50190 0.22212 0.49113 0.21317 0.51007 0.25795 0.50938 0.25067 0.49653 0.20002 0.50939 0.22505 0.50238 0.20627 0.52028 0.24348 0.51070 0.21025 0.51908 0.24860 0.51870 0.24811 0.46696 0.14959 0.51926 0.24576 0.5684 1.8838 4.9412 5.3186 -95.6576 -117.4481 -103.9781 -5.5343 4.2630 -4.0450 10.0370 -11.7535 1.7165 -5.5343 4.2630 -4.0450 -40.4286 95.7460 -5.3638 -22.8889 3.2904 1.8593 9.2255 23.3139 9.3055 26.1301 -4588.4490 -998.4749 -575.7650 39.3647 59.3975 38.6994 13.3362 2.4492 1.1553 -1140.1689 -896.8683 -225.9781 -35.4034 0.0835 23.0417 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 0 242.18699999999984 AuxInfo=1/0/N:10,17,15,16,13,14,9,8,11,12,7,6,4,5,2,3,1/E:(3,4)(5,6)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,14.1,15.1,16.1/rA:32SO1O1OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;s1s7;s1;s7;s9;s4s5s7;s11;s11;s13;s14;s15s16;s8;s8;s9;s9;s10;s10;s10;s6;s6;s13;s14;s15;s16;s4;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.644930 0.000000 1.636159 2.841479 0.000000 3.295404 3.149522 4.886926 0.000000 4.255487 3.393652 5.658255 2.325427 0.000000 4.197475 4.538602 5.152331 3.124081 3.219077 0.000000 2.912111 3.070096 3.997486 2.449623 2.498401 1.484616 0.000000 1.956691 2.927624 2.892859 2.758445 3.738423 2.401187 1.539855 0.000000 2.029929 2.974330 2.979966 3.491500 5.248509 5.296023 4.268688 3.154144 0.000000 3.386494 3.216864 4.061599 3.743278 2.917165 2.465055 1.540937 2.557534 5.179877 0.000000 2.875982 3.381205 3.456654 4.594488 6.119067 6.634956 5.467939 4.458450 1.482215 6.161719 0.000000 3.291114 2.851491 4.740416 1.417858 1.244487 2.453909 1.548561 2.572043 4.230014 2.521983 5.277034 0.000000 3.674590 4.399674 3.625926 5.906475 7.391422 7.625251 6.481042 5.301583 2.520069 7.046950 1.422005 6.510358 0.000000 3.616651 3.460549 4.436322 4.702028 5.984489 7.168526 5.923278 5.225435 2.519646 6.550919 1.422109 5.382955 2.453824 0.000000 4.846564 5.275278 4.699465 7.031793 8.369782 8.908826 7.689423 6.602658 3.813537 8.137401 2.456537 7.608103 1.410100 2.828972 0.000000 4.802145 4.521954 5.348137 6.056394 7.158810 8.521143 7.225516 6.541198 3.812954 7.711584 2.456258 6.669601 2.828584 1.409892 2.450827 0.000000 5.319880 5.330135 5.463193 7.097818 8.271286 9.309093 8.017634 7.139932 4.318890 8.437084 2.836786 7.679872 2.447515 2.447710 1.415114 1.415274 0.000000 2.456413 3.621709 2.732792 3.845490 4.615203 2.740966 2.196546 1.100034 3.784381 2.746231 5.022880 3.528881 5.624943 5.948458 6.931534 7.195650 7.626412 0.000000 2.475204 3.537037 3.515048 2.516508 4.101384 2.649010 2.208040 1.101210 2.888402 3.525775 4.341470 2.858770 5.231509 5.160774 6.591013 6.534697 7.151585 1.826888 0.000000 2.486535 3.807629 3.021713 4.062889 5.931704 5.378919 4.554639 3.197439 1.100823 5.522899 2.190433 4.801651 2.709982 3.454581 4.107629 4.631989 4.893173 3.590169 2.769640 0.000000 2.474823 3.056895 3.792965 2.640475 4.626532 4.905739 3.980055 3.131937 1.099966 5.094379 2.199298 3.638171 3.450394 2.737531 4.633402 4.130495 4.905436 3.991811 2.673082 1.835582 0.000000 4.364407 3.911300 5.125958 4.108799 2.665320 2.732212 2.180874 3.509657 6.076469 1.103686 7.030764 2.725732 7.997469 7.268850 9.044585 8.407232 9.232290 3.770381 4.363589 6.491655 5.862809 0.000000 3.776437 3.961635 4.057452 4.581589 3.978463 2.693540 2.174871 2.783703 5.626509 1.103300 6.648210 3.482278 7.370633 7.213992 8.497686 8.361567 8.948314 2.520071 3.783334 5.784553 5.682548 1.801716 0.000000 2.953647 2.471886 3.553169 3.920986 3.090391 3.425959 2.182914 2.837081 4.864512 1.101632 5.623508 2.786394 6.464702 5.915670 7.437806 6.965625 7.664392 3.086083 3.861793 5.341789 4.900105 1.780248 1.804670 0.000000 4.545620 4.965383 5.631054 2.896379 3.492116 1.024436 2.138608 2.743869 5.262350 3.397270 6.662879 2.666574 7.703818 7.191114 9.016371 8.582580 9.407716 3.226552 2.563031 5.292976 4.726994 3.643595 3.689324 4.269277 0.000000 4.994297 5.125292 5.892607 3.816271 3.306709 1.023782 2.121605 3.304502 6.230473 2.561765 7.519419 2.905618 8.526508 7.969154 9.775620 9.293518 10.122493 3.540223 3.662786 6.367085 5.825180 2.429968 2.745067 3.623411 1.717230 0.000000 3.741759 4.807068 3.367375 6.199070 7.752197 7.530054 6.496825 5.158817 2.731510 7.068063 2.181827 6.763944 1.095917 3.446072 2.177375 3.924365 3.441542 5.292832 5.066010 2.484680 3.768329 8.088809 7.236624 6.578820 7.615935 8.457825 0.000000 3.636231 3.160378 4.783463 3.970623 5.167440 6.684874 5.468636 5.016125 2.729663 6.159951 2.181037 4.685406 3.445286 1.095576 3.924326 2.177611 3.441787 5.883264 4.933848 3.782342 2.525824 6.756481 6.946676 5.583406 6.666308 7.429133 4.349151 0.000000 5.638132 6.182241 5.222293 8.020339 9.357716 9.719655 8.526316 7.360592 4.692600 8.914722 3.448127 8.564176 2.174509 3.924217 1.095276 3.443398 2.180129 7.564219 7.365217 4.806075 5.584910 9.861234 9.178611 8.210731 9.850851 10.594004 2.506506 5.019502 0.000000 5.569952 5.011887 6.231256 6.455998 7.362081 9.081993 7.772970 7.262502 4.692096 8.215184 3.448013 7.040617 3.923835 2.174441 3.443187 1.095299 2.179981 7.989643 7.275872 5.588726 4.834983 8.803355 8.953475 7.438969 9.137747 9.793874 5.019554 2.507402 4.348169 0.000000 4.034510 3.595015 5.664225 0.995156 2.386299 3.928115 3.308800 3.736798 4.011800 4.463668 4.911287 1.971655 6.297581 4.745498 7.306021 6.021255 7.190921 4.828489 3.480212 4.704432 3.049012 4.667868 5.392078 4.559811 3.638828 4.489122 6.725104 3.851867 8.344179 6.265121 0.000000 6.352534 6.267982 6.409348 8.123771 9.203045 10.365604 9.048905 8.204138 5.414601 9.398958 3.932500 8.678860 3.439780 3.439932 2.180406 2.180636 1.095716 8.671859 8.242079 5.970398 5.983041 10.168180 9.912417 8.575800 10.481276 11.159017 4.346209 4.346601 2.511080 2.510910 8.165488 0.000000 0.9274242 0.2244746 0.2053368 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 46761 LenC2= 8289 LenP2D= 26376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.15D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1179.94076219047 -1179.86259950353 0.078162686937 -1180.37913600589 -0.516536502353 -1180.39346176059 -0.014325754707 -1180.56835576995 -0.174894009360 -1180.58293835346 -0.014582583506 -1180.58516250572 -0.002224152258 -1180.58536758696 -0.000205081240 -1180.58540029593 -0.000032708969 -1180.58540204509 -0.000001749167 -1180.58539975550 0.000002289598 -1180.58539979993 -0.000000044431 -1180.58539995386 -0.000000153935 -1180.58540009151 -0.000000137647 -1180.58540010920 -0.000000017689 -1180.58540010974 -0.000000000546 -1180.58540010980 -0.000000000056 -1180.58540010976 0.000000000038 -1180.58540010980 -0.000000000040 -1180.58540011 19 1.177832170865e+03 -5.650774971603e+03 1.854282273148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.23613589e-01 7.41136141e-01 1.94402292e+00 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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.038322309 0.026651017 0.123603175 0.014327269 0.128235065 -0.130994497 -0.065457794 -0.175324973 -0.048722543 -0.022163488 -0.001160227 0.018905390 0.045477461 0.047076617 -0.029231001 -0.006026221 -0.003310301 -0.004095237 0.005043447 0.017208360 -0.000247681 0.059949344 -0.026597705 0.036232532 -0.038690495 0.033093351 0.060609370 -0.001535490 -0.002049153 -0.018865773 0.001816109 -0.004100972 0.002042895 -0.025382540 -0.042317307 0.013901119 0.000164780 -0.003479150 0.002126352 0.007662006 0.008180198 -0.005409954 -0.008796178 -0.005099526 0.005162975 -0.001689984 0.006697067 -0.007161403 -0.008542682 0.002685663 -0.003854896 -0.006951910 0.008950090 -0.007503997 -0.006358077 0.005701182 -0.004339612 0.003692006 -0.004924886 -0.009142235 0.004521430 -0.010195793 -0.011846640 0.005037078 0.002972039 0.004009593 0.001119494 -0.005014026 0.002736425 0.002812133 -0.001524167 0.005994352 -0.003031550 -0.000772283 0.014419468 0.007720719 0.001880558 -0.008477771 0.001588271 -0.004093916 0.003935737 -0.000150498 -0.000061484 0.001128794 -0.003747124 -0.001985105 0.001763176 -0.000508124 0.002843783 -0.002982821 0.004671022 -0.001293330 -0.002035870 -0.004892723 0.001129315 -0.001659422 0.175324973 0.034111314 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1180.67948841542 -1180.67953700504 -0.000048589612 -1180.67952662519 0.000010379845 -1180.67953759235 -0.000010967161 -1180.67961909159 -0.000081499235 -1180.67961927631 -0.000000184728 -1180.67961910947 0.000000166845 -1180.67961939762 -0.000000288150 -1180.67961944833 -0.000000050712 -1180.67961945150 -0.000000003169 -1180.67961945167 -0.000000000171 -1180.67961945164 0.000000000028 -1180.67961945167 -0.000000000027 -1180.67961945 13 1.175891491122e+03 -5.541224697453e+03 1.801328585383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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57.378654 57.386679 57.395132 57.380415 80.071264 105.857568 105.855460 105.850679 105.840552 495.274123 1.175891491122D+03 PT3726S Thu Nov 2 06:03:48 2017 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 S O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 1.176001 -0.605754 -0.583828 -0.453305 -0.191698 -0.563168 0.206521 -0.738253 -0.822931 -0.749671 0.482467 0.166592 -0.434533 -0.318937 -0.219111 -0.231820 -0.240442 0.337414 0.281276 0.275980 0.295693 0.231978 0.239949 0.303453 0.265552 0.291349 0.236242 0.279043 0.232316 0.233195 0.383453 0.234975 0.00000 -14.00996 -10.04519 -9.98746 -9.95374 -9.95288 -9.93239 -9.91747 -9.91728 -9.91711 -9.91491 -9.91485 -9.89402 -7.86084 -5.88095 -5.87886 -5.87744 -1.02525 -0.94889 -0.94674 -0.86049 -0.84741 -0.79142 -0.73361 -0.72320 -0.68452 -0.67388 -0.64311 -0.62076 -0.58119 -0.55714 -0.53764 -0.52914 -0.47744 -0.47358 -0.47225 -0.45183 -0.44082 -0.43002 -0.42434 -0.42043 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0.13376 0.00200 -0.01903 -0.02492 -0.14733 0.02558 -0.07200 -0.15713 0.15214 -0.07454 0.21582 2.92344 1.68418 -1.66783 0.30985 -0.54415 -0.48551 -0.07603 -0.66839 -0.84667 -0.17254 0.23305 0.49407 -0.31901 0.03926 -0.04227 0.31778 -0.28624 0.06537 0.17651 0.34069 0.47746 -0.04235 -0.70622 0.35949 -0.27805 -0.13485 0.54743 0.71261 0.08385 0.16016 0.48330 -0.05814 0.20977 1.23173 -1.36287 -0.08140 0.51070 0.31409 -0.56576 -0.96192 -0.45146 2.97063 2.01661 0.51893 -0.39378 0.41442 0.09746 0.25298 -2.15078 0.68504 0.00815 -0.05961 -0.03450 0.02259 -0.06074 0.05844 -0.09599 0.00295 -0.11065 -0.00467 -0.00403 -0.05795 0.00247 -0.00252 0.06160 0.01997 -0.03747 0.00131 -0.00216 -0.01021 -0.00721 0.00395 0.01194 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74108 1.22732 0.97821 1.00561 1.14219 0.60316 1.79759 1.79583 1.79713 0.21015 0.20843 0.20967 0.69639 0.69354 0.69488 0.54055 0.28040 0.45204 1.13285 0.85895 0.97585 1.02258 1.22386 0.99736 1.03960 0.51129 0.38140 0.40667 1.13287 0.85893 0.97726 1.02121 1.19530 0.86472 1.19747 0.49346 0.32180 0.49448 1.13235 0.85940 0.94889 0.89756 1.21186 1.06769 1.16669 0.45991 0.29394 0.42008 1.13254 0.85913 0.97910 0.84918 1.07520 1.19644 1.10345 0.36451 0.33090 0.32388 1.15929 0.83115 0.82900 0.78886 0.91519 1.21099 0.95180 0.17333 0.55792 0.17483 1.17442 0.81402 0.73669 0.49227 0.81101 0.84900 0.88460 -0.00447 0.03193 0.02592 1.17444 0.81390 0.72891 0.77501 0.76257 0.95200 0.89782 0.08514 0.25337 0.18910 1.17441 0.81394 0.72705 0.84020 0.86691 0.93777 0.81172 0.14146 0.29327 0.17111 1.17420 0.81430 0.72264 0.71541 0.94583 0.92249 0.85729 0.24541 0.18282 0.12304 1.17436 0.81404 0.75414 0.37171 0.87097 0.90600 0.82310 -0.14664 -0.19381 0.10061 1.17475 0.81385 0.81134 0.25262 0.72504 0.92092 0.75234 0.14327 0.10574 0.10093 1.17442 0.81404 0.75681 0.55162 0.89832 0.91152 0.79157 0.04536 0.17749 0.23366 1.17442 0.81403 0.75700 0.55073 0.91667 0.90040 0.78431 0.12188 0.13806 0.18576 1.17442 0.81415 0.75686 0.51832 0.91036 0.90670 0.78821 0.09691 0.07518 0.17698 1.17442 0.81415 0.75689 0.51825 0.89512 0.91541 0.79494 -0.00289 0.13874 0.21426 1.17444 0.81416 0.75832 0.53475 0.91809 0.89144 0.78541 0.13662 0.00753 0.20649 0.50238 0.18223 0.50808 0.21676 0.50750 0.22677 0.50504 0.21232 0.50761 0.25999 0.50819 0.26493 0.50260 0.22102 0.49853 0.21714 0.49524 0.20305 0.51451 0.24560 0.51466 0.24711 0.51536 0.25341 0.51538 0.25390 0.47082 0.14827 0.51538 0.25211 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 S O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.925819 -0.550415 -0.557502 -0.458361 -0.214343 -0.592367 0.184607 -0.632251 -0.777836 -0.703430 0.525521 0.199183 -0.354795 -0.343273 -0.218099 -0.219281 -0.227254 0.315387 0.275153 0.265730 0.282640 0.232392 0.226880 0.276381 0.284327 0.301708 0.239886 0.238235 0.231232 0.230710 0.380909 0.232507 0.00000 2.39597959e-01 6.24803064e-01 2.10745165e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6090 1.5881 5.3566 5.6202 -87.8094 -111.3814 -110.6697 -5.0377 7.7635 -0.2251 15.4774 -8.0945 -7.3828 -5.0377 7.7635 -0.2251 -14.4003 96.3947 -1.5091 -21.7257 -4.0586 -8.6623 9.5708 15.4289 14.1532 34.1329 -4766.5346 -1057.0505 -547.1593 68.9422 214.7418 65.5399 14.7571 39.0733 11.7858 -1113.5224 -1025.6108 -267.5844 28.4850 28.4443 25.1342 0 -1180.6796195 7.443E-9 3.014E-5 11.5070613,-6.0180951,-5.4889662,-3.7453908,5.7719442,-0.1673925 C01 [X(C11H15N1O4S1)] 0.239598 0.6248031 2.1074516 @ -0.000005785 0.000020139 -0.000061404 -0.000016491 0.000008334 0.000021339 0.000024015 -0.000049426 -0.000039936 0.000042384 -0.000009607 -0.000050014 0.000000598 -0.000022893 0.000007989 0.000053187 -0.000048245 0.000076722 -0.000071561 -0.000058103 -0.000124396 0.000018914 0.000005009 0.000050257 -0.000014422 0.000028269 -0.000030136 -0.000024515 0.000006826 0.000093452 -0.000018291 -0.000039708 0.000053816 -0.000019752 0.000076448 0.000029715 0.000014149 0.000013551 -0.000009498 0.000000993 0.000029895 -0.000019707 -0.000010072 -0.000006428 -0.000005223 0.000023502 0.000017388 0.000009063 -0.000012728 -0.000009098 0.000007755 -0.000012072 -0.000005898 -0.000008376 0.000017938 -0.000007312 -0.000007414 0.000006444 0.000011063 0.000027531 0.000005762 -0.000003615 -0.000005834 -0.000002473 0.000004446 -0.000023346 -0.000000830 0.000001084 -0.000023554 0.000000225 -0.000001453 -0.000028444 -0.000002576 0.000023222 0.000029717 0.000024909 0.000011672 -0.000022760 0.000001254 -0.000008491 0.000006083 0.000003920 0.000000636 0.000009297 0.000000155 -0.000001992 -0.000000920 -0.000004553 0.000005235 0.000004135 -0.000019947 0.000001819 0.000034688 -0.000002282 0.000007233 -0.000000599 242.18699999999984 AuxInfo=1/0/N:10,17,15,16,13,14,9,8,11,12,7,6,4,5,2,3,1/E:(3,4)(5,6)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,14.1,15.1,16.1/rA:32SO1O1OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;s1s7;s1;s7;s9;s4s5s7;s11;s11;s13;s14;s15s16;s8;s8;s9;s9;s10;s10;s10;s6;s6;s13;s14;s15;s16;s4;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000195031 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H15NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.18699999999984 0 1 AuxInfo=1/0/N:10,17,15,16,13,14,9,8,11,12,7,6,4,5,2,3,1/E:(3,4)(5,6)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,14.1,15.1,16.1/rA:32SO1O1OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;s1s7;s1;s7;s9;s4s5s7;s11;s11;s13;s14;s15s16;s8;s8;s9;s9;s10;s10;s10;s6;s6;s13;s14;s15;s16;s4;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29325.inp" -scrdir="/scratch/" chk=000195031-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 000195031 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000098 0.000031 0.027522 0.009464 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.011363e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1383.3249646522 208 480 208 68 68 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 32 32 32 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 0 242.18699999999984 AuxInfo=1/0/N:10,17,15,16,13,14,9,8,11,12,7,6,4,5,2,3,1/E:(3,4)(5,6)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,14.1,15.1,16.1/rA:32SO1O1OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;s1s7;s1;s7;s9;s4s5s7;s11;s11;s13;s14;s15s16;s8;s8;s9;s9;s10;s10;s10;s6;s6;s13;s14;s15;s16;s4;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.644930 0.000000 1.636159 2.841480 0.000000 3.295405 3.149522 4.886926 0.000000 4.255487 3.393652 5.658255 2.325427 0.000000 4.197476 4.538602 5.152331 3.124081 3.219077 0.000000 2.912110 3.070096 3.997485 2.449623 2.498401 1.484616 0.000000 1.956692 2.927624 2.892859 2.758446 3.738423 2.401187 1.539854 0.000000 2.029929 2.974330 2.979967 3.491501 5.248509 5.296023 4.268688 3.154145 0.000000 3.386494 3.216864 4.061599 3.743278 2.917166 2.465055 1.540937 2.557534 5.179877 0.000000 2.875982 3.381205 3.456655 4.594488 6.119067 6.634957 5.467939 4.458451 1.482215 6.161720 0.000000 3.291115 2.851491 4.740416 1.417858 1.244486 2.453909 1.548561 2.572043 4.230014 2.521983 5.277034 0.000000 3.674590 4.399674 3.625926 5.906476 7.391422 7.625251 6.481042 5.301583 2.520069 7.046950 1.422005 6.510358 0.000000 3.616650 3.460549 4.436322 4.702028 5.984489 7.168527 5.923277 5.225436 2.519645 6.550919 1.422109 5.382956 2.453824 0.000000 4.846564 5.275278 4.699465 7.031794 8.369783 8.908827 7.689423 6.602659 3.813537 8.137401 2.456537 7.608103 1.410099 2.828972 0.000000 4.802145 4.521954 5.348137 6.056394 7.158809 8.521143 7.225515 6.541198 3.812953 7.711584 2.456258 6.669601 2.828584 1.409891 2.450827 0.000000 5.319879 5.330134 5.463193 7.097818 8.271285 9.309093 8.017634 7.139932 4.318889 8.437084 2.836786 7.679872 2.447514 2.447709 1.415114 1.415274 0.000000 2.456413 3.621709 2.732792 3.845490 4.615203 2.740967 2.196546 1.100034 3.784381 2.746232 5.022880 3.528881 5.624943 5.948458 6.931533 7.195649 7.626411 0.000000 2.475204 3.537037 3.515049 2.516508 4.101384 2.649010 2.208040 1.101210 2.888402 3.525775 4.341470 2.858770 5.231509 5.160775 6.591014 6.534697 7.151585 1.826888 0.000000 2.486535 3.807629 3.021713 4.062890 5.931704 5.378919 4.554639 3.197439 1.100824 5.522898 2.190433 4.801651 2.709982 3.454581 4.107629 4.631989 4.893173 3.590168 2.769640 0.000000 2.474823 3.056895 3.792965 2.640475 4.626532 4.905740 3.980055 3.131937 1.099966 5.094379 2.199297 3.638171 3.450394 2.737530 4.633401 4.130494 4.905435 3.991811 2.673083 1.835582 0.000000 4.364407 3.911300 5.125958 4.108799 2.665321 2.732212 2.180874 3.509657 6.076469 1.103686 7.030764 2.725732 7.997469 7.268850 9.044585 8.407232 9.232289 3.770381 4.363589 6.491655 5.862809 0.000000 3.776437 3.961635 4.057452 4.581589 3.978463 2.693539 2.174871 2.783703 5.626509 1.103300 6.648210 3.482278 7.370633 7.213992 8.497687 8.361567 8.948314 2.520071 3.783334 5.784553 5.682548 1.801715 0.000000 2.953648 2.471886 3.553169 3.920986 3.090391 3.425959 2.182913 2.837081 4.864512 1.101631 5.623508 2.786394 6.464702 5.915670 7.437806 6.965625 7.664392 3.086083 3.861793 5.341789 4.900105 1.780247 1.804670 0.000000 4.545620 4.965383 5.631054 2.896379 3.492116 1.024436 2.138609 2.743869 5.262351 3.397270 6.662880 2.666574 7.703819 7.191115 9.016372 8.582580 9.407717 3.226552 2.563031 5.292976 4.726995 3.643595 3.689323 4.269276 0.000000 4.994297 5.125291 5.892607 3.816271 3.306709 1.023782 2.121605 3.304501 6.230473 2.561765 7.519419 2.905618 8.526509 7.969154 9.775620 9.293518 10.122492 3.540224 3.662786 6.367084 5.825180 2.429968 2.745066 3.623410 1.717230 0.000000 3.741759 4.807068 3.367376 6.199071 7.752197 7.530054 6.496825 5.158818 2.731510 7.068063 2.181827 6.763944 1.095917 3.446072 2.177375 3.924365 3.441542 5.292832 5.066010 2.484680 3.768328 8.088809 7.236624 6.578821 7.615935 8.457825 0.000000 3.636231 3.160377 4.783463 3.970623 5.167439 6.684874 5.468635 5.016125 2.729662 6.159951 2.181037 4.685406 3.445287 1.095576 3.924327 2.177611 3.441787 5.883263 4.933848 3.782343 2.525824 6.756480 6.946676 5.583406 6.666308 7.429132 4.349152 0.000000 5.638132 6.182242 5.222294 8.020340 9.357716 9.719656 8.526316 7.360593 4.692600 8.914723 3.448127 8.564177 2.174509 3.924217 1.095276 3.443398 2.180129 7.564219 7.365217 4.806076 5.584910 9.861234 9.178612 8.210732 9.850852 10.594005 2.506507 5.019503 0.000000 5.569951 5.011887 6.231257 6.455999 7.362080 9.081993 7.772970 7.262502 4.692096 8.215184 3.448013 7.040617 3.923835 2.174441 3.443187 1.095299 2.179980 7.989643 7.275872 5.588726 4.834982 8.803355 8.953475 7.438969 9.137747 9.793874 5.019553 2.507402 4.348169 0.000000 4.034510 3.595015 5.664225 0.995155 2.386299 3.928115 3.308800 3.736798 4.011800 4.463668 4.911286 1.971655 6.297581 4.745498 7.306021 6.021255 7.190920 4.828488 3.480212 4.704431 3.049012 4.667868 5.392078 4.559810 3.638829 4.489122 6.725104 3.851866 8.344179 6.265121 0.000000 6.352534 6.267983 6.409349 8.123772 9.203045 10.365604 9.048905 8.204139 5.414601 9.398958 3.932501 8.678860 3.439780 3.439932 2.180407 2.180637 1.095716 8.671859 8.242080 5.970398 5.983041 10.168180 9.912418 8.575801 10.481277 11.159017 4.346209 4.346602 2.511080 2.510910 8.165488 0.000000 C11H15NO4S 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 0 242.18699999999984 AuxInfo=1/0/N:10,17,15,16,13,14,9,8,11,12,7,6,4,5,2,3,1/E:(3,4)(5,6)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,14.1,15.1,16.1/rA:32SO1O1OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;s1s7;s1;s7;s9;s4s5s7;s11;s11;s13;s14;s15s16;s8;s8;s9;s9;s10;s10;s10;s6;s6;s13;s14;s15;s16;s4;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9274241 0.2244746 0.2053368 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= 9316 NPrTT= 46761 LenC2= 8289 LenP2D= 26376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.15D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1179.97942151013 -1179.42884924039 0.550572269740 -1180.22150056232 -0.792651321924 -1180.03012207806 0.191378484257 -1180.57011318003 -0.539991101973 -1180.59850920870 -0.028396028666 -1180.67648073696 -0.077971528258 -1180.67887693906 -0.002396202104 -1180.67940656181 -0.000529622753 -1180.67949305076 -0.000086488945 -1180.67950665442 -0.000013603665 -1180.67951114062 -0.000004486200 -1180.67961704675 -0.000105906130 -1180.67961635347 0.000000693285 -1180.67961730509 -0.000000951616 -1180.67961732206 -0.000000016970 -1180.67961748269 -0.000000160639 -1180.67961749382 -0.000000011122 -1180.67961749477 -0.000000000951 -1180.67961749483 -0.000000000063 -1180.67961749485 -0.000000000018 -1180.67961749 21 1.175891508973e+03 -5.541224574819e+03 1.801328483698e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811824. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.62D-15 1.01D-09 XBig12= 5.31D+02 1.33D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.62D-15 1.01D-09 XBig12= 2.06D+02 3.56D+00. 96 vectors produced by pass 2 Test12= 9.62D-15 1.01D-09 XBig12= 7.36D-01 1.48D-01. 96 vectors produced by pass 3 Test12= 9.62D-15 1.01D-09 XBig12= 2.68D-04 1.52D-03. 72 vectors produced by pass 4 Test12= 9.62D-15 1.01D-09 XBig12= 2.83D-08 1.54D-05. 7 vectors produced by pass 5 Test12= 9.62D-15 1.01D-09 XBig12= 2.61D-12 1.52D-07. 3 vectors produced by pass 6 Test12= 9.62D-15 1.01D-09 XBig12= 8.25D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 466 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.391 -8.281 156.906 7.433 -10.770 118.982 415.984 -1.698 366.814 15.959 -45.823 256.095 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2024.900S Thu Nov 2 06:12:24 2017 -88.26808 -18.82317 -18.77568 -18.75185 -18.75022 -14.00995 -10.04519 -9.98746 -9.95374 -9.95288 -9.93239 -9.91748 -9.91728 -9.91711 -9.91491 -9.91486 -9.89402 -7.86084 -5.88095 -5.87886 -5.87744 -1.02525 -0.94889 -0.94674 -0.86049 -0.84741 -0.79142 -0.73361 -0.72321 -0.68452 -0.67388 -0.64312 -0.62076 -0.58119 -0.55714 -0.53764 -0.52914 -0.47744 -0.47358 -0.47225 -0.45183 -0.44082 -0.43002 -0.42434 -0.42043 -0.40207 -0.39484 -0.38609 -0.38406 -0.38051 -0.37974 -0.36279 -0.36173 -0.34119 -0.33977 -0.33223 -0.32982 -0.31758 -0.30878 -0.28764 -0.25387 -0.25168 -0.23763 -0.23372 -0.22638 -0.22419 -0.21618 -0.20647 -0.09252 -0.06258 -0.04632 -0.04548 -0.01661 -0.00453 0.01154 0.02154 0.06372 0.06967 0.08465 0.09652 0.09900 0.11050 0.11390 0.11483 0.12034 0.12723 0.13411 0.14621 0.15094 0.15449 0.15689 0.16552 0.17876 0.19003 0.20704 0.20908 0.21926 0.22396 0.22831 0.23609 0.25052 0.25789 0.27125 0.27723 0.28593 0.29240 0.30000 0.30214 0.32510 0.33270 0.34538 0.34860 0.35204 0.35406 0.35805 0.36930 0.37168 0.38838 0.39357 0.39617 0.40578 0.41087 0.42661 0.43644 0.44523 0.45714 0.46203 0.47320 0.48443 0.48804 0.50647 0.51063 0.53192 0.54708 0.57237 0.58892 0.59820 0.60415 0.61494 0.62501 0.63631 0.65741 0.67544 0.69533 0.70069 0.71383 0.73023 0.74031 0.76048 0.77901 0.80236 0.80766 0.82200 0.82801 0.86041 0.86987 0.89656 0.90512 0.91206 0.91834 0.93272 0.94050 0.95523 0.97066 0.98421 1.01051 1.02124 1.03975 1.07150 1.10070 1.10744 1.13650 1.14355 1.14773 1.18756 1.19635 1.20179 1.24647 1.27936 1.29871 1.34529 1.38307 1.43203 1.47991 1.53466 1.63886 1.73109 5.12049 5.15911 5.20787 7.31906 22.29744 22.38025 22.51241 22.53512 22.54239 22.60027 22.61444 22.63093 22.65607 22.66653 22.76444 31.46533 41.42378 41.44215 41.46693 41.53956 191.54712 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 S O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.925895 -0.550436 -0.557514 -0.458378 -0.214346 -0.592365 0.184537 -0.632275 -0.777792 -0.703428 0.525596 0.199250 -0.354816 -0.343369 -0.218113 -0.219295 -0.227230 0.315392 0.275152 0.265717 0.282607 0.232393 0.226876 0.276390 0.284328 0.301707 0.239897 0.238257 0.231242 0.230719 0.380911 0.232495 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 S O O O O N C C C C C C C C C C C 0.925895 -0.550436 -0.557514 -0.077468 -0.214346 -0.006330 0.184537 -0.041732 -0.229469 0.032231 0.525596 0.199250 -0.114919 -0.105112 0.013129 0.011423 0.005264 0.00000 2.19801217e-01 5.57561334e-01 2.12841577e+00 2.49391062e+02 -8.28073038e+00 1.56905707e+02 7.43284854e+00 -1.07698059e+01 1.18982462e+02 -3.5146 -0.0019 -0.0011 0.0004 2.7266 15.2386 17.5574 31.5707 48.0468 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2838 31.3606 47.6888 50.6205 73.4743 90.4075 117.9276 144.8294 179.3854 192.1358 207.5061 214.4314 243.1365 246.5817 277.6466 314.2397 323.5728 349.2847 351.3264 365.3388 401.4159 404.0512 455.8319 506.7444 519.7935 535.3318 546.7337 569.6251 596.2291 615.1562 617.1026 693.2527 694.0432 707.8656 769.6705 791.4926 813.3932 846.0970 847.0886 863.4237 907.1082 925.9714 940.2654 975.1536 976.9858 989.4028 997.9434 999.7123 1026.5468 1031.8735 1072.3629 1088.0868 1120.5913 1154.1078 1176.0773 1178.4126 1193.3731 1204.7198 1236.5271 1252.2793 1283.5065 1319.1597 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