Gaussian 09 GINC-KIMIK2075 CBGUSER 000232670 EM64L-G09RevD.01 20-Dec-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 353.84689999999983 0 1 AuxInfo=1/0/N:19,20,14,15,12,13,10,11,16,9,17,18,1,8,6,7,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:34ClSSS1S1OONC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s3s8;s9;s9;s12;s13;s1s14s15;s2s4s6;s3s5s7;s6;s7;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24566.inp" -scrdir="/scratch/" chk=000232670.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232670 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 32 32 32 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 19 19 19 20 20 20 16 10 17 11 18 17 18 17 19 18 20 9 10 11 12 13 21 22 23 24 14 25 15 26 16 27 16 28 29 30 31 32 33 34 1.7232 1.8672 1.764 1.8622 1.7638 1.6319 1.6312 1.3224 1.4613 1.324 1.4607 1.4273 1.4435 1.4491 1.4132 1.4129 1.1174 1.1164 1.1192 1.1169 1.3922 1.0934 1.3945 1.0888 1.3982 1.092 1.3959 1.0911 1.0944 1.0947 1.0994 1.0945 1.0992 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 17 18 9 9 10 8 8 12 2 2 2 8 8 21 3 3 3 8 8 23 9 9 14 9 9 15 12 12 16 13 13 16 1 1 14 2 2 4 3 3 5 6 6 6 29 29 30 7 7 7 32 32 33 2 3 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 19 20 10 11 11 12 13 13 8 21 22 21 22 22 8 23 24 23 24 24 14 25 25 15 26 26 16 27 27 16 28 28 14 15 15 4 6 6 5 7 7 29 30 31 30 31 31 32 33 34 33 34 34 105.0079 105.2331 121.0522 121.0553 120.9468 121.2497 117.4602 120.4078 120.0533 119.5313 109.1658 109.4083 104.6008 112.6812 112.6116 108.0336 105.7872 109.9964 106.7441 113.4062 113.1395 107.5554 120.1638 121.0 118.8362 120.1318 121.0334 118.8324 119.3577 120.2033 120.439 119.3464 120.2274 120.426 119.2657 119.2657 121.4686 128.2348 116.1768 115.5883 128.6274 115.9789 115.3904 110.2524 110.2689 101.2039 112.6597 110.9604 110.9237 110.2264 101.2272 110.2711 110.9284 112.6824 110.9325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 10 10 18 18 18 11 11 19 19 17 17 17 20 20 18 18 18 10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 8 8 13 13 8 8 12 12 9 9 25 25 9 9 26 26 12 12 27 27 13 13 28 28 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 10 17 17 11 11 11 18 18 17 17 19 19 19 18 18 20 20 20 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 21 22 4 6 8 23 24 5 7 2 4 29 30 31 3 5 32 33 34 12 13 12 13 2 21 22 2 21 22 3 23 24 3 23 24 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 1 15 1 15 1 14 1 14 -102.8547 20.8753 136.4036 0.4422 -179.4412 129.6121 6.7794 -109.6229 1.5134 -179.1832 -0.0516 -179.95 62.7317 -62.2985 -179.7658 0.4215 179.8192 -62.854 179.6788 62.1884 166.6306 -14.3802 -6.4713 172.5179 -80.2614 157.9667 35.4514 93.0937 -28.6782 -151.1936 -90.3255 30.3127 153.161 96.3408 -143.021 -20.1728 178.8804 -1.0536 -0.1141 179.9518 -179.0667 0.363 -0.0686 179.3611 0.2511 -179.7517 -179.8134 0.1838 0.1101 179.9936 -179.332 0.5514 179.8155 -0.2115 -0.1817 179.7913 -179.9971 0.0299 0.1197 -179.8533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 67618 LenC2= 11423 LenP2D= 33340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.56D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00329 0.00588 0.00635 0.00677 0.00888 0.00945 0.01133 0.01430 0.01668 0.01857 0.01931 0.01964 0.02061 0.02106 0.02126 0.02144 0.02156 0.02159 0.02309 0.02585 0.02700 0.06355 0.06680 0.06858 0.07058 0.08434 0.09484 0.10017 0.10051 0.10715 0.10720 0.11751 0.11929 0.13999 0.14134 0.15565 0.15898 0.15979 0.16001 0.16001 0.16013 0.16021 0.16031 0.16038 0.16045 0.16572 0.20671 0.21313 0.22045 0.22252 0.23111 0.23729 0.23935 0.24831 0.24985 0.24999 0.25013 0.25100 0.25268 0.25639 0.26877 0.28861 0.30580 0.31716 0.31867 0.32045 0.32196 0.33052 0.33561 0.33759 0.33811 0.34146 0.34286 0.34298 0.34312 0.34549 0.34641 0.34684 0.34992 0.36913 0.37058 0.38399 0.39442 0.40617 0.41549 0.42208 0.43252 0.44565 0.45538 0.45802 0.46308 0.47455 0.52363 0.58985 0.62961 0.67522 RFO step: Lambda=-4.98608694D-08. 1 2 0.00073766 0.00000027 0.00000016 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 3.44618 3.71769 3.49601 3.72865 3.48080 3.18921 3.19025 2.59537 2.81366 2.60058 2.81256 2.70265 2.70315 2.70940 2.68728 2.68900 2.08554 2.07596 2.08546 2.07735 2.66397 2.06782 2.66530 2.06724 2.65924 2.06685 2.65789 2.06689 2.08538 2.08544 2.07551 2.08567 2.07562 2.08577 1.76659 1.78728 2.12723 2.12301 2.10583 2.12033 2.05699 2.10631 2.10401 2.07286 1.99956 1.79069 1.79493 1.95097 1.96781 1.94752 1.95859 1.80926 1.80390 2.00023 1.93432 1.94435 2.10435 2.11608 2.06275 2.10737 2.11532 2.06006 2.08569 2.09305 2.10442 2.08201 2.09747 2.10363 2.08581 2.08336 2.11400 2.21410 1.98941 2.07965 2.20983 1.99463 2.07871 1.92583 1.92621 1.81261 1.92770 1.93430 1.93443 1.92632 1.81321 1.92726 1.93420 1.92639 1.93384 -1.81180 0.30614 2.32983 -0.00530 -3.14065 2.27673 0.10895 -1.92157 -0.01032 3.12634 -0.00441 -3.14028 1.08166 -1.05371 -3.12778 -0.00177 3.13528 -1.06448 -3.13867 1.07029 -2.90014 0.24612 0.23353 -2.90339 -1.47648 2.77925 0.56855 1.67275 -0.35470 -2.56540 -1.53896 0.51852 2.73738 1.59493 -2.63078 -0.41192 3.14065 -0.00016 -0.00554 3.13684 -3.13367 0.04009 0.01251 -3.09692 -0.00597 -3.14057 3.13486 0.00026 -0.00784 -3.13568 3.10258 -0.02526 -3.13662 0.01089 -0.00207 -3.13774 -3.13969 -0.00401 -0.01190 3.12378 0.00004 0.00000 0.00002 -0.00002 -0.00001 -0.00006 -0.00006 0.00000 0.00002 0.00000 0.00001 0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00002 0.00003 0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00005 -0.00004 0.00006 0.00007 0.00009 0.00013 0.00013 0.00005 0.00001 -0.00005 -0.00004 0.00006 0.00006 0.00006 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00040 0.00035 0.00022 0.00018 -0.00006 -0.00004 -0.00006 0.00011 0.00013 0.00011 0.00010 0.00005 0.00009 -0.00007 -0.00012 -0.00008 -0.00003 0.00006 0.00001 0.00010 0.00000 0.00004 -0.00005 0.00000 0.00002 0.00003 -0.00006 -0.00005 0.00004 0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00002 -0.00004 -0.00002 0.00000 0.00000 0.00002 0.00012 -0.00011 0.00008 -0.00008 0.00000 -0.00012 -0.00013 0.00002 0.00006 0.00003 0.00003 0.00004 -0.00001 0.00002 0.00004 0.00000 -0.00001 -0.00004 -0.00006 -0.00006 0.00001 0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00009 0.00008 -0.00007 0.00007 -0.00005 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00007 -0.00001 0.00002 -0.00006 -0.00004 -0.00014 -0.00001 0.00016 0.00001 -0.00003 0.00003 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00002 -0.00003 0.00005 -0.00004 0.00000 0.00003 0.00008 -0.00006 -0.00002 0.00002 -0.00003 0.00000 0.00005 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00002 -0.00064 -0.00056 -0.00057 0.00012 0.00008 -0.00020 -0.00012 -0.00021 0.00011 0.00013 0.00058 0.00054 -0.00070 -0.00075 -0.00072 -0.00016 -0.00014 0.00019 0.00020 0.00023 0.00007 0.00004 0.00056 0.00054 0.00017 0.00006 0.00014 -0.00030 -0.00042 -0.00034 0.00000 -0.00012 -0.00009 0.00048 0.00037 0.00039 -0.00007 0.00001 -0.00004 0.00004 0.00011 0.00013 0.00008 0.00010 -0.00002 0.00000 -0.00009 -0.00007 -0.00006 0.00007 -0.00009 0.00005 0.00001 0.00003 -0.00001 0.00001 0.00003 0.00001 -0.00011 -0.00013 0.00011 -0.00007 0.00006 -0.00005 -0.00002 -0.00012 -0.00013 0.00001 0.00005 0.00002 0.00003 0.00006 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00005 -0.00007 -0.00006 0.00001 0.00004 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00005 -0.00004 0.00009 -0.00005 -0.00004 -0.00002 0.00004 -0.00002 0.00003 0.00005 -0.00002 0.00002 -0.00005 -0.00002 -0.00013 -0.00005 0.00015 0.00000 0.00000 0.00004 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00003 -0.00001 0.00005 0.00004 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00005 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00003 -0.00067 -0.00061 -0.00062 0.00018 0.00016 -0.00010 0.00001 -0.00008 0.00016 0.00014 0.00053 0.00051 -0.00064 -0.00069 -0.00066 -0.00014 -0.00015 0.00018 0.00019 0.00022 0.00046 0.00039 0.00078 0.00071 0.00011 0.00002 0.00007 -0.00019 -0.00029 -0.00023 0.00010 -0.00006 0.00000 0.00041 0.00025 0.00031 -0.00010 0.00007 -0.00002 0.00014 0.00010 0.00017 0.00003 0.00010 0.00001 0.00004 -0.00015 -0.00012 -0.00002 0.00009 -0.00009 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00001 -0.00011 -0.00011 3.44630 3.71762 3.49608 3.72860 3.48078 3.18909 3.19012 2.59538 2.81370 2.60060 2.81258 2.70272 2.70314 2.70940 2.68731 2.68901 2.08553 2.07591 2.08539 2.07730 2.66398 2.06786 2.66533 2.06724 2.65925 2.06684 2.65786 2.06689 2.08538 2.08544 2.07551 2.08567 2.07562 2.08578 1.76656 1.78730 2.12729 2.12297 2.10593 2.12028 2.05695 2.10629 2.10405 2.07284 1.99958 1.79075 1.79492 1.95098 1.96776 1.94749 1.95846 1.80921 1.80404 2.00023 1.93432 1.94439 2.10437 2.11607 2.06275 2.10738 2.11533 2.06004 2.08566 2.09306 2.10444 2.08198 2.09748 2.10364 2.08579 2.08332 2.11406 2.21407 1.98940 2.07970 2.20987 1.99460 2.07870 1.92584 1.92618 1.81260 1.92774 1.93429 1.93442 1.92632 1.81322 1.92725 1.93419 1.92643 1.93382 -1.81248 0.30553 2.32922 -0.00512 -3.14049 2.27663 0.10896 -1.92165 -0.01016 3.12648 -0.00388 -3.13978 1.08103 -1.05440 -3.12844 -0.00192 3.13513 -1.06430 -3.13848 1.07051 -2.89968 0.24652 0.23431 -2.90268 -1.47637 2.77927 0.56863 1.67256 -0.35499 -2.56563 -1.53885 0.51846 2.73738 1.59534 -2.63053 -0.41161 3.14055 -0.00009 -0.00556 3.13698 -3.13356 0.04026 0.01254 -3.09681 -0.00597 -3.14053 3.13471 0.00014 -0.00786 -3.13559 3.10249 -0.02524 -3.13662 0.01089 -0.00210 -3.13777 -3.13969 -0.00401 -0.01201 3.12367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000013 0.002907 0.000738 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.539601e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 19 19 19 20 20 20 16 10 17 11 18 17 18 17 19 18 20 9 10 11 12 13 21 22 23 24 14 25 15 26 16 27 16 28 29 30 31 32 33 34 1.8236 1.9673 1.85 1.9731 1.842 1.6877 1.6882 1.3734 1.4889 1.3762 1.4883 1.4302 1.4304 1.4338 1.422 1.423 1.1036 1.0985 1.1036 1.0993 1.4097 1.0942 1.4104 1.0939 1.4072 1.0937 1.4065 1.0937 1.1035 1.1036 1.0983 1.1037 1.0984 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 17 18 9 9 10 8 8 12 2 2 2 8 8 21 3 3 3 8 8 23 9 9 14 9 9 15 12 12 16 13 13 16 1 1 14 2 2 4 3 3 5 6 6 6 29 29 30 7 7 7 32 32 33 2 3 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 19 20 10 11 11 12 13 13 8 21 22 21 22 22 8 23 24 23 24 24 14 25 25 15 26 26 16 27 27 16 28 28 14 15 15 4 6 6 5 7 7 29 30 31 30 31 31 32 33 34 33 34 34 101.2179 102.4036 121.8814 121.6397 120.6555 121.4861 117.8569 120.6826 120.551 118.7659 114.5661 102.5992 102.8421 111.7823 112.7472 111.5844 112.2189 103.6628 103.3556 114.6049 110.8282 111.403 120.5704 121.2427 118.1869 120.7434 121.1992 118.0327 119.5014 119.9232 120.5742 119.2902 120.1762 120.5289 119.5081 119.3675 121.1236 126.8588 113.9848 119.1554 126.614 114.284 119.1014 110.3419 110.3638 103.855 110.4489 110.8274 110.8344 110.3699 103.8891 110.4238 110.8217 110.374 110.801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 10 10 18 18 18 11 11 19 19 17 17 17 20 20 18 18 18 10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 8 8 13 13 8 8 12 12 9 9 25 25 9 9 26 26 12 12 27 27 13 13 28 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 10 10 10 17 17 11 11 11 18 18 17 17 19 19 19 18 18 20 20 20 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 21 22 4 6 8 23 24 5 7 2 4 29 30 31 3 5 32 33 34 12 13 12 13 2 21 22 2 21 22 3 23 24 3 23 24 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 1 15 1 15 1 14 1 -103.8088 17.5404 133.4895 -0.3039 -179.946 130.4471 6.2426 -110.0978 -0.5912 179.1261 -0.2529 -179.9251 61.9748 -60.3732 -179.2087 -0.1017 179.6386 -60.9899 -179.8325 61.3229 -166.166 14.1018 13.38 -166.3521 -84.5961 159.2393 32.5756 95.8417 -20.3229 -146.9866 -88.1757 29.709 156.8404 91.3826 -150.7327 -23.6013 179.9458 -0.0092 -0.3174 179.7277 -179.546 2.2969 0.7168 -177.4403 -0.3423 -179.9414 179.614 0.0149 -0.4491 -179.6614 177.765 -1.4473 -179.7151 0.624 -0.1187 -179.7795 -179.8913 -0.23 -0.6819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 353.84689999999983 AuxInfo=1/0/N:19,20,14,15,12,13,10,11,16,9,17,18,1,8,6,7,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:34ClSSS1S1OONC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s3s8;s9;s9;s12;s13;s1s14s15;s2s4s6;s3s5s7;s6;s7;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.236398 0.000000 7.363980 5.039156 0.000000 9.721932 3.055820 4.832118 0.000000 7.363747 6.698884 3.060054 6.593625 0.000000 9.571409 2.630312 6.605719 2.505220 7.909149 0.000000 8.206132 7.563097 2.628684 7.186075 2.503166 9.007130 0.000000 5.938178 2.709158 2.652561 4.005567 4.426380 4.867320 5.033496 0.000000 4.511035 3.415401 3.463264 5.330782 4.636029 5.784549 5.393118 1.427263 0.000000 6.794654 1.867155 3.497183 3.298991 5.717241 4.117664 6.081084 1.443467 2.497912 0.000000 6.804641 3.526020 1.862171 3.755041 3.313067 5.042576 4.116772 1.449148 2.506605 2.472412 0.000000 3.990657 4.518598 3.735296 6.209680 3.890398 6.631007 5.047907 2.464979 1.413221 3.778428 2.897731 0.000000 3.991007 3.650912 4.574863 6.058232 5.978823 6.235066 6.505773 2.460285 1.412854 2.893598 3.790405 2.441652 0.000000 2.698175 5.533724 4.961331 7.523551 4.783261 7.718335 5.908718 3.737013 2.431619 4.922570 4.287971 1.392232 2.809292 0.000000 2.696222 4.852506 5.622568 7.400462 6.593843 7.381312 7.195252 3.735759 2.432864 4.284056 4.936100 2.809550 1.394494 2.437446 0.000000 1.723201 5.658319 5.769623 8.029017 6.076089 8.037455 6.922418 4.214988 2.787835 5.109831 5.119811 2.408742 2.408522 1.398215 1.395862 0.000000 8.830296 1.763988 5.365017 1.631932 6.947823 1.322409 7.839606 3.691017 4.751391 2.881617 3.895217 5.693705 5.271354 6.867571 6.522682 7.211937 0.000000 7.507429 6.384130 1.763823 6.140285 1.631183 7.801513 1.324006 3.907023 4.331110 5.039598 2.881797 3.994596 5.567014 5.019341 6.343238 6.098510 6.669169 0.000000 9.237447 2.873510 7.495667 3.892713 8.631451 1.461340 9.898186 5.385100 5.996380 4.686218 5.807857 6.803759 6.227292 7.693441 7.188508 7.853240 2.424440 8.644997 0.000000 8.758299 7.865512 2.869691 7.387505 3.890577 9.396717 1.460662 5.390773 5.848486 6.194245 4.679534 5.790105 6.771862 6.652677 7.524872 7.460660 8.151749 2.425246 10.351057 0.000000 7.808501 2.474175 3.303732 2.685021 5.830628 4.126040 5.926510 2.139202 3.421171 1.117431 2.618213 4.599982 3.919842 5.830539 5.313501 6.111212 2.814702 4.977301 4.988202 5.891955 0.000000 6.530514 2.404882 4.103824 4.196984 6.470975 4.825898 6.604308 2.137528 2.701818 1.116371 3.390321 4.105643 2.543344 5.039066 3.877873 4.933415 3.677511 5.678770 5.209405 6.557690 1.807570 0.000000 6.531456 4.079024 2.479014 4.442154 2.641129 5.426522 4.111136 2.154311 2.705310 3.368601 1.119152 2.549692 4.105934 3.879783 5.040378 4.935405 4.447893 2.789753 6.067567 4.986394 3.670953 4.262936 0.000000 7.803290 3.343321 2.431761 2.772141 3.899046 4.322634 4.686463 2.149301 3.418889 2.597513 1.116873 3.919737 4.594402 5.309505 5.826198 6.106866 3.199142 3.503042 5.294736 5.177950 2.401721 3.664141 1.803870 0.000000 4.843407 4.858860 3.384029 6.061015 2.896414 6.658737 4.424359 2.714765 2.187297 4.134760 2.558430 1.093362 3.440530 2.145251 3.902795 3.394584 5.738366 3.291476 6.973562 5.375532 4.779967 4.687363 1.863392 3.539728 0.000000 4.839676 3.318381 4.883632 5.785597 6.716673 5.945516 7.037908 2.705919 2.183530 2.563379 4.145845 3.436506 1.088811 3.897946 2.143492 3.389734 4.973396 6.131294 5.945148 7.126557 3.537476 1.853894 4.684687 4.773369 4.354826 0.000000 2.849780 6.455245 5.511913 8.290134 4.714496 8.484990 6.030644 4.620984 3.423675 5.891654 4.928267 2.158830 3.901285 1.092034 3.424755 2.166716 7.685045 5.223001 8.454747 6.925709 6.750488 6.086196 4.323426 5.941699 2.468980 4.989874 0.000000 2.846920 5.394995 6.540773 8.089841 7.664589 7.933798 8.139931 4.617945 3.424052 4.926813 5.905614 3.900563 2.160307 3.424122 1.091053 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3.341165 4.003570 2.648736 4.967005 3.956086 4.933762 3.705070 5.803763 5.329952 6.853505 1.821203 0.000000 6.679414 4.361163 2.477852 4.596369 2.521452 5.826842 4.106066 2.142687 2.709092 3.373734 1.103578 2.673969 4.053373 3.989250 5.023422 4.983723 4.743401 2.732176 6.521170 5.003549 3.612227 4.231273 0.000000 7.922985 3.466332 2.470564 2.831636 3.895400 4.511638 4.767324 2.094017 3.385326 2.547315 1.099288 3.976260 4.516089 5.369742 5.783780 6.123068 3.320545 3.546983 5.495538 5.267634 2.289449 3.587546 1.819818 0.000000 4.953327 5.428949 3.041395 6.373436 2.797044 7.479913 4.024562 2.735277 2.198576 4.141405 2.605485 1.094244 3.452141 2.154514 3.922398 3.413905 6.342939 2.938142 7.953877 4.903957 4.687431 4.550405 2.137645 3.677246 0.000000 4.949286 2.904246 5.398463 5.637771 6.793303 5.599647 7.704817 2.733009 2.198684 2.588582 4.141854 3.451102 1.093938 3.917053 2.153189 3.410303 4.696186 6.576416 5.501592 8.031875 3.669007 2.159818 4.591484 4.654443 4.377197 0.000000 2.933645 6.961277 5.371769 8.577698 4.676553 9.275880 5.840127 4.648962 3.448715 5.902203 4.967322 2.172971 3.917730 1.093731 3.441369 2.177665 8.246699 5.072490 9.436713 6.682860 6.691260 5.983284 4.472220 6.032506 2.472230 5.010690 0.000000 2.928853 5.264427 6.967027 8.057554 7.746153 7.867162 8.766775 4.651635 3.453348 4.947725 5.918289 3.922237 2.176327 3.441140 1.093749 2.176556 7.080979 7.750270 7.524319 9.199056 6.026763 4.453763 6.041840 6.675809 5.016050 2.474522 4.344575 0.000000 9.719062 2.853748 8.020009 4.420439 9.409882 2.139395 10.590226 5.713631 6.366506 4.745266 6.391603 7.661321 6.035250 8.514325 7.090154 8.254956 2.836533 9.344194 1.103533 10.915512 4.947103 5.022717 6.932817 5.898899 8.166677 5.163722 9.525826 7.160325 0.000000 9.134986 2.834708 7.587099 4.415384 8.391422 2.139696 9.944243 5.278175 5.853672 4.726440 5.746962 6.957010 5.716660 7.794134 6.715678 7.680435 2.826452 8.621947 1.103567 10.502038 5.048320 5.276586 6.026155 5.281825 7.371828 5.093487 8.711706 6.931882 1.812896 0.000000 10.884489 4.029630 8.708233 4.686510 9.731264 2.050945 11.111376 6.660671 7.424843 5.884175 7.017713 8.586397 7.313397 9.506077 8.378585 9.405189 3.334855 9.846188 1.098312 11.554965 5.936772 6.403672 7.409995 6.351286 8.937520 6.585663 10.436637 8.547815 1.812721 1.812825 0.000000 9.848149 7.958765 2.843504 6.656178 4.413913 9.088375 2.139355 5.665378 6.381175 6.246755 4.738258 6.156115 7.645357 7.242649 8.543724 8.353195 7.825343 2.828154 10.251782 1.103687 5.733839 6.698653 5.048189 4.938603 5.363904 8.107749 7.378192 9.536172 10.510039 10.175123 11.083257 0.000000 9.912127 9.336231 4.030301 8.343432 4.689168 10.672319 2.050950 6.769576 7.177519 7.559390 5.901054 6.623670 8.432849 7.452923 9.097548 8.647635 9.396108 3.335907 11.753624 1.098369 7.219950 7.925325 5.977091 6.320497 5.759439 9.062816 7.336392 10.108528 12.008272 11.572120 12.620431 1.812832 0.000000 8.549729 7.946925 2.847173 7.346826 4.419965 9.564478 2.140074 5.348706 5.695571 6.069068 4.753873 5.290706 6.851893 6.150053 7.533374 7.211923 8.228203 2.831194 10.553356 1.103743 5.822832 6.296493 5.023905 5.309434 4.607224 7.441933 6.212304 8.500129 10.688291 10.382881 11.490195 1.812343 1.812651 0.000000 0.1871698 0.1445846 0.0892967 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= 245 245 247 248 248 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 14196 NPrTT= 67618 LenC2= 11257 LenP2D= 32687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.33D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 246 247 247 247 247 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2721.57292385666 -2721.59352616455 -0.020602307886 -2721.77262093331 -0.179094768760 -2721.78867118859 -0.016050255284 -2721.83147818069 -0.042806992100 -2721.83482949408 -0.003351313384 -2721.83509577378 -0.000266279707 -2721.83511741295 -0.000021639163 -2721.83512320785 -0.000005794901 -2721.83551386590 -0.000390658053 -2721.83551610858 -0.000002242676 -2721.83551479505 0.000001313525 -2721.83551657375 -0.000001778702 -2721.83551662982 -0.000000056062 -2721.83551663404 -0.000000004224 -2721.83551663430 -0.000000000260 -2721.83551663425 0.000000000053 -2721.83551663430 -0.000000000052 -2721.83551663 18 2.714607750814e+03 -1.089048547423e+04 3.228366539610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237306 IEndB= 237306 NGot= 402653184 MDV= 402504611 LenX= 402504611 LenY= 402432346 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05223804e+00 -2.42736990e-01 -1.50548645e+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 33 34 17 16 16 16 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013934701 0.045374556 0.005581194 -0.031707817 0.016953392 -0.004457713 0.004514832 -0.010310052 -0.024128459 0.047610232 -0.016805524 -0.012747261 -0.018759575 0.005041476 0.048224348 -0.028918040 -0.016917991 0.018664984 0.034639730 0.010073124 -0.016016296 -0.002792608 -0.007193398 -0.000594412 0.005262945 -0.013376861 -0.002746861 0.015698164 0.008979004 -0.012747380 -0.015077990 -0.004118128 0.013117577 0.005777148 -0.007286815 0.002980045 -0.000419593 -0.004239813 -0.002226026 0.001763570 0.004019179 0.004843180 -0.004686588 0.000801120 -0.005238165 0.007738987 -0.022346911 -0.001788175 0.013289933 0.004044784 -0.007288131 -0.009833611 -0.003585588 0.007188828 -0.009832250 -0.012290026 0.008836648 0.016366618 0.005974692 -0.001636834 -0.005693888 0.004015147 0.007827238 0.004606186 -0.005992921 0.009355497 0.005032224 -0.003367448 -0.010262492 -0.003205201 0.009516079 -0.005252250 0.001127360 0.002427587 -0.000148712 -0.002420870 0.000843574 -0.001658274 0.000330855 0.000853622 0.000916915 -0.001340834 0.001249068 -0.001078792 -0.004157605 0.003636687 -0.003329547 -0.002042326 0.005614152 0.001986060 -0.005722361 0.003910163 0.000781434 -0.000765123 -0.004929998 -0.004335876 0.000603966 -0.001483880 -0.006870299 -0.003051773 0.000917947 -0.005751991 0.048224348 0.012740348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2721.87277622833 -2721.87279617051 -0.000019942186 -2721.87279595849 0.000000212020 -2721.87279640759 -0.000000449097 -2721.87279646203 -0.000000054438 -2721.87279648454 -0.000000022515 -2721.87279648535 -0.000000000807 -2721.87279648541 -0.000000000061 -2721.87279648544 -0.000000000027 -2721.87279649 9 2.713182526662e+03 -1.077603808909e+04 3.171998319458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237306 IEndB= 237306 NGot= 402653184 MDV= 402504611 LenX= 402504611 LenY= 402432346 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704417 -88.121876 -88.116018 -88.069400 -88.062556 -18.842653 -18.835671 -14.068980 -10.041384 -10.034444 -9.989966 -9.981269 -9.977269 -9.972378 -9.971788 -9.969591 -9.930369 -9.929153 -9.927857 -9.923390 -9.183425 -7.722880 -7.717021 -7.671533 -7.664649 -7.009199 -6.995416 -6.995147 -5.745561 -5.740527 -5.739696 -5.734647 -5.733722 -5.727866 -5.694776 -5.688073 -5.687902 -5.682492 -5.681249 -5.675547 -1.017174 -1.009753 -0.915930 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0.23729 0.51085 0.22864 0.51163 0.23383 0.50851 0.24380 0.50805 0.24103 0.51099 0.23526 0.50826 0.24225 0.51120 0.23695 0.50847 0.24384 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl S S S S O O N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.059100 0.180512 0.187471 0.051835 0.053374 -0.146278 -0.147688 -0.008865 0.468339 -0.741122 -0.709666 -0.307969 -0.320698 -0.224825 -0.223685 -0.117879 -0.342513 -0.360873 -0.513859 -0.515422 0.319702 0.306700 0.314897 0.330480 0.264205 0.246459 0.260508 0.254548 0.247697 0.250926 0.253753 0.249492 0.251850 0.247689 0.00000 -9.94655039e-01 -4.93263371e-01 -1.35067982e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5282 -1.2538 -3.4331 4.4440 -127.7261 -179.8119 -156.6399 11.9948 -16.2512 -3.7645 26.9999 -25.0859 -1.9139 11.9948 -16.2512 -3.7645 -45.8041 91.2408 -38.0226 -17.9969 -69.1682 -85.1257 -23.2747 12.9755 8.8857 17.5246 -5484.6247 -8582.6771 -922.6383 -69.5984 -725.9904 -111.0062 -142.0004 -268.0795 -118.8895 -2080.6055 -1240.9656 -1437.8619 -174.1336 -119.5972 -106.3660 0 -2721.8727965 7.416E-9 1.988E-5 20.0737325,-18.6507592,-1.4229732,8.917835,-12.0824035,-2.798817 C01 [X(C12H14Cl1N1O2S4)] -0.994655 -0.4932634 -1.3506798 @ -0.000007989 0.000040809 0.000010621 -0.000011088 0.000024469 -0.000010698 -0.000014644 0.000014990 0.000003078 -0.000059975 0.000025633 -0.000008597 0.000013196 -0.000023605 -0.000059479 0.000010763 0.000020890 0.000007836 -0.000000607 0.000000323 0.000005225 0.000010333 -0.000016760 -0.000032099 -0.000007913 0.000011620 0.000013088 0.000012963 -0.000019424 0.000000847 0.000021776 -0.000030629 0.000025057 -0.000013333 0.000007751 0.000012243 0.000006721 -0.000002308 0.000000038 0.000016375 0.000013735 0.000012705 -0.000002612 0.000031772 0.000000563 0.000003384 -0.000060062 -0.000006565 0.000067573 -0.000058274 -0.000009572 -0.000028573 0.000019105 0.000065003 -0.000027215 0.000004215 -0.000015574 -0.000002219 -0.000011626 -0.000009090 -0.000002317 0.000010964 -0.000000278 0.000003149 -0.000009957 0.000016455 0.000000708 -0.000014750 -0.000025272 -0.000013681 0.000023363 0.000002268 0.000024233 -0.000004052 -0.000001917 -0.000001861 0.000007275 0.000004539 0.000001364 -0.000004831 0.000004274 -0.000000579 0.000002661 0.000007240 -0.000002607 0.000000735 -0.000007208 0.000002577 -0.000001714 0.000002632 -0.000004580 -0.000000690 -0.000008891 0.000002135 -0.000005121 0.000001533 0.000002873 -0.000002491 -0.000001657 0.000001669 0.000005987 0.000001650 353.84689999999983 AuxInfo=1/0/N:19,20,14,15,12,13,10,11,16,9,17,18,1,8,6,7,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:34ClSSS1S1OONC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s3s8;s9;s9;s12;s13;s1s14s15;s2s4s6;s3s5s7;s6;s7;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000232670 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H14ClNO2S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.84689999999983 0 1 AuxInfo=1/0/N:19,20,14,15,12,13,10,11,16,9,17,18,1,8,6,7,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:34ClSSS1S1OONC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s3s8;s9;s9;s12;s13;s1s14s15;s2s4s6;s3s5s7;s6;s7;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11299.inp" -scrdir="/scratch/" chk=000232670-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 000232670 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 32 32 32 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000052 0.120154 0.029404 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.012183e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2168.9844738100 268 596 268 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.84689999999983 AuxInfo=1/0/N:19,20,14,15,12,13,10,11,16,9,17,18,1,8,6,7,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:34ClSSS1S1OONC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s3s8;s9;s9;s12;s13;s1s14s15;s2s4s6;s3s5s7;s6;s7;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.576144 0.000000 7.634484 5.319336 0.000000 9.981604 3.164868 4.775989 0.000000 7.491549 6.878830 3.154702 6.631214 0.000000 10.108742 2.715596 6.818740 2.644403 8.144684 0.000000 8.581099 7.909768 2.715073 7.168811 2.646459 9.261370 0.000000 6.079755 2.873399 2.844005 4.032886 4.441407 5.065262 5.277208 0.000000 4.649583 3.628535 3.639858 5.405804 4.648903 6.082605 5.653630 1.430183 0.000000 6.916927 1.967316 3.627681 3.296400 5.722198 4.234518 6.287577 1.430445 2.485517 0.000000 6.939606 3.712989 1.973116 3.806963 3.322313 5.282830 4.259098 1.433754 2.498604 2.453255 0.000000 4.112973 4.955483 3.660289 6.425805 3.859926 7.252588 5.009184 2.478557 1.422046 3.775795 2.918604 0.000000 4.110244 3.583758 4.947009 6.032219 6.030690 6.241849 7.011942 2.477723 1.422956 2.898550 3.785749 2.448381 0.000000 2.798909 5.952195 4.953386 7.752615 4.777721 8.355380 5.934076 3.768549 2.459400 4.936031 4.323826 1.409713 2.824000 0.000000 2.796364 4.872820 5.967907 7.431801 6.659048 7.498567 7.700404 3.770206 2.462917 4.303153 4.953419 2.828535 1.410414 2.450415 0.000000 1.823642 5.906874 5.955924 8.176787 6.118142 8.453081 7.221125 4.256118 2.825943 5.133164 5.154015 2.433374 2.430744 1.407208 1.406495 0.000000 9.240634 1.850011 5.513692 1.687658 7.101423 1.373411 8.034849 3.827542 4.963408 2.951094 4.062246 6.147097 5.262194 7.325586 6.603625 7.510043 0.000000 7.776043 6.676353 1.841961 6.143906 1.688207 8.055425 1.376169 4.070578 4.498395 5.171341 2.974445 3.937018 5.901937 5.017578 6.672972 6.287877 6.854710 0.000000 9.883249 2.942821 7.789213 4.048423 8.918483 1.488922 10.248963 5.624510 6.364522 4.830514 6.084475 7.562179 6.235180 8.483014 7.329091 8.371857 2.502644 8.977374 0.000000 9.214247 8.240299 2.943402 7.311501 4.048215 9.609640 1.488341 5.699103 6.178104 6.465162 4.845169 5.734667 7.442632 6.674945 8.188135 7.837834 8.321329 2.501577 10.675575 0.000000 7.923904 2.456725 3.383967 2.520098 5.810953 4.069785 6.093650 2.106126 3.394499 1.103617 2.553503 4.534832 3.972643 5.795333 5.367280 6.126165 2.705588 5.070378 4.964692 6.127034 0.000000 6.627933 2.457207 4.207637 4.144188 6.463861 4.904025 6.818567 2.113814 2.668076 1.098550 3.341165 4.003570 2.648736 4.967004 3.956086 4.933762 3.705071 5.803763 5.329953 6.853505 1.821203 0.000000 6.679414 4.361162 2.477852 4.596368 2.521453 5.826842 4.106067 2.142687 2.709092 3.373734 1.103578 2.673970 4.053373 3.989250 5.023422 4.983723 4.743401 2.732176 6.521169 5.003549 3.612227 4.231273 0.000000 7.922985 3.466332 2.470565 2.831636 3.895401 4.511638 4.767324 2.094017 3.385326 2.547315 1.099289 3.976261 4.516089 5.369742 5.783780 6.123067 3.320545 3.546984 5.495537 5.267634 2.289449 3.587546 1.819818 0.000000 4.953326 5.428949 3.041395 6.373436 2.797045 7.479914 4.024562 2.735278 2.198575 4.141405 2.605485 1.094244 3.452141 2.154513 3.922398 3.413904 6.342940 2.938142 7.953877 4.903957 4.687431 4.550405 2.137645 3.677247 0.000000 4.949287 2.904247 5.398464 5.637771 6.793304 5.599648 7.704817 2.733010 2.198685 2.588582 4.141854 3.451103 1.093939 3.917053 2.153189 3.410303 4.696186 6.576416 5.501592 8.031876 3.669007 2.159818 4.591485 4.654444 4.377198 0.000000 2.933644 6.961277 5.371769 8.577698 4.676554 9.275881 5.840127 4.648963 3.448715 5.902203 4.967322 2.172972 3.917730 1.093731 3.441369 2.177665 8.246700 5.072490 9.436713 6.682860 6.691260 5.983285 4.472221 6.032506 2.472230 5.010691 0.000000 2.928854 5.264427 6.967027 8.057554 7.746154 7.867162 8.766775 4.651635 3.453348 4.947724 5.918289 3.922238 2.176327 3.441140 1.093749 2.176557 7.080979 7.750270 7.524319 9.199056 6.026763 4.453763 6.041841 6.675809 5.016051 2.474521 4.344576 0.000000 9.719062 2.853748 8.020009 4.420439 9.409882 2.139394 10.590226 5.713630 6.366506 4.745266 6.391603 7.661321 6.035250 8.514325 7.090154 8.254956 2.836532 9.344194 1.103533 10.915512 4.947103 5.022717 6.932816 5.898899 8.166677 5.163722 9.525826 7.160324 0.000000 9.134986 2.834708 7.587099 4.415384 8.391423 2.139696 9.944243 5.278174 5.853672 4.726440 5.746962 6.957010 5.716660 7.794134 6.715678 7.680435 2.826452 8.621947 1.103566 10.502038 5.048320 5.276586 6.026154 5.281824 7.371828 5.093487 8.711706 6.931882 1.812896 0.000000 10.884489 4.029629 8.708233 4.686510 9.731264 2.050944 11.111375 6.660670 7.424843 5.884174 7.017713 8.586397 7.313397 9.506076 8.378585 9.405188 3.334855 9.846188 1.098312 11.554965 5.936772 6.403672 7.409994 6.351286 8.937520 6.585663 10.436637 8.547814 1.812720 1.812824 0.000000 9.848149 7.958766 2.843504 6.656178 4.413912 9.088376 2.139355 5.665378 6.381175 6.246755 4.738258 6.156115 7.645357 7.242649 8.543725 8.353195 7.825343 2.828155 10.251782 1.103687 5.733840 6.698653 5.048189 4.938603 5.363904 8.107750 7.378192 9.536172 10.510039 10.175124 11.083257 0.000000 9.912126 9.336232 4.030301 8.343431 4.689168 10.672319 2.050950 6.769576 7.177519 7.559390 5.901054 6.623670 8.432849 7.452923 9.097548 8.647634 9.396109 3.335907 11.753624 1.098369 7.219950 7.925325 5.977091 6.320497 5.759439 9.062816 7.336392 10.108528 12.008272 11.572120 12.620430 1.812831 0.000000 8.549729 7.946926 2.847173 7.346826 4.419965 9.564479 2.140074 5.348706 5.695571 6.069069 4.753874 5.290706 6.851893 6.150053 7.533375 7.211923 8.228204 2.831194 10.553356 1.103743 5.822833 6.296494 5.023906 5.309435 4.607224 7.441934 6.212305 8.500129 10.688291 10.382882 11.490195 1.812343 1.812651 0.000000 C12H14ClNO2S4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.84689999999983 AuxInfo=1/0/N:19,20,14,15,12,13,10,11,16,9,17,18,1,8,6,7,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:34ClSSS1S1OONC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s3s8;s9;s9;s12;s13;s1s14s15;s2s4s6;s3s5s7;s6;s7;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1871698 0.1445846 0.0892967 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= 14196 NPrTT= 67618 LenC2= 11257 LenP2D= 32687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.33D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 247 247 247 247 247 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2721.61713388004 -2721.59223483727 0.024899042772 -2721.78303991919 -0.190805081923 -2721.80632908483 -0.023289165639 -2721.86350182550 -0.057172740668 -2721.87176230624 -0.008260480742 -2721.87243050335 -0.000668197107 -2721.87246408355 -0.000033580198 -2721.87247396682 -0.000009883272 -2721.87277837212 -0.000304405306 -2721.87277787235 0.000000499776 -2721.87277839887 -0.000000526527 -2721.87277905504 -0.000000656165 -2721.87277915762 -0.000000102576 -2721.87277916560 -0.000000007984 -2721.87277916600 -0.000000000404 -2721.87277916607 -0.000000000071 -2721.87277916612 -0.000000000045 -2721.87277917 18 2.713182543616e+03 -1.077603830004e+04 3.171998503443e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645243. IVT= 237742 IEndB= 237742 NGot= 939524096 MDV= 289611274 LenX= 289611274 LenY= 289539009 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659417884. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 6.69D+02 1.33D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 3.99D+02 5.95D+00. 102 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 4.10D+00 1.96D-01. 102 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 3.16D-03 4.19D-03. 92 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 6.52D-07 7.25D-05. 18 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 5.97D-11 5.95D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 7.55D-15 8.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 521 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.289 1.302 286.103 -4.459 -10.972 159.057 482.541 -1.194 574.396 -37.017 -44.284 359.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2931.900S 2017-12-20T00:43:24.000+01:00 -100.70442 -88.12186 -88.11602 -88.06939 -88.06257 -18.84265 -18.83568 -14.06898 -10.04138 -10.03445 -9.98996 -9.98127 -9.97727 -9.97238 -9.97179 -9.96959 -9.93037 -9.92916 -9.92786 -9.92339 -9.18342 -7.72286 -7.71702 -7.67153 -7.66466 -7.00920 -6.99541 -6.99514 -5.74554 -5.74051 -5.73970 -5.73465 -5.73370 -5.72787 -5.69477 -5.68807 -5.68791 -5.68248 -5.68126 -5.67556 -1.01717 -1.00976 -0.91593 -0.81404 -0.76966 -0.76352 -0.75316 -0.72109 -0.70475 -0.69917 -0.68023 -0.66317 -0.65341 -0.64604 -0.60636 -0.57360 -0.54564 -0.52786 -0.52327 -0.50730 -0.47614 -0.46527 -0.45270 -0.44443 -0.44149 -0.43875 -0.43304 -0.42665 -0.42464 -0.41986 -0.40524 -0.39799 -0.38699 -0.37794 -0.36599 -0.35969 -0.35623 -0.35191 -0.34955 -0.34558 -0.33007 -0.32972 -0.30517 -0.29903 -0.29263 -0.27068 -0.26427 -0.25924 -0.25334 -0.24727 -0.22636 -0.21947 -0.21202 -0.20493 -0.19954 -0.09357 -0.08630 -0.06032 -0.05737 -0.05395 -0.02675 -0.01815 -0.01484 -0.00708 0.01199 0.01796 0.07441 0.08116 0.08656 0.08814 0.09220 0.09944 0.10870 0.11290 0.11669 0.12750 0.13443 0.14425 0.14934 0.15125 0.15363 0.15672 0.15838 0.16468 0.17291 0.17973 0.18618 0.19036 0.20581 0.21394 0.21579 0.22806 0.23467 0.24366 0.25171 0.25895 0.26693 0.26798 0.28342 0.29132 0.29381 0.29980 0.30538 0.32260 0.32529 0.33177 0.33559 0.34423 0.35095 0.35442 0.35604 0.36624 0.37221 0.37893 0.39162 0.39807 0.40042 0.41026 0.41333 0.41952 0.42656 0.44238 0.47188 0.48859 0.49802 0.51124 0.53406 0.54003 0.54632 0.55252 0.55820 0.56808 0.58079 0.59156 0.60089 0.60269 0.60815 0.61401 0.62216 0.62994 0.64626 0.65731 0.67068 0.68459 0.68614 0.69614 0.70195 0.71428 0.73137 0.73641 0.74229 0.75586 0.75923 0.78419 0.80112 0.81242 0.82849 0.84466 0.84945 0.87229 0.90833 0.93835 0.96871 0.97210 0.98081 1.00373 1.01263 1.02871 1.03092 1.03383 1.03897 1.06038 1.06924 1.07854 1.09798 1.11093 1.14185 1.16427 1.19166 1.21907 1.23509 1.28633 1.30281 1.36362 1.45695 1.50162 1.63445 1.64553 5.10270 5.11063 5.12059 5.12284 5.13183 5.13518 5.16792 5.17489 5.18036 5.18436 5.27089 5.29293 5.87363 5.90551 5.90816 7.29553 7.31136 7.43923 7.44783 8.80476 22.25407 22.35172 22.35638 22.46869 22.47554 22.50756 22.52105 22.54442 22.55633 22.61313 22.68691 22.76526 31.50671 41.46070 41.46729 191.52136 191.53868 191.68335 191.69299 217.70623 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl S S S S O O N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.059082 0.180455 0.187547 0.051824 0.053344 -0.146304 -0.147680 -0.008728 0.468123 -0.741111 -0.709726 -0.307996 -0.320789 -0.224809 -0.223648 -0.117892 -0.342424 -0.360827 -0.513883 -0.515402 0.319694 0.306729 0.314880 0.330483 0.264219 0.246553 0.260486 0.254553 0.247702 0.250929 0.253757 0.249481 0.251851 0.247689 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl S S S S O O N C C C C C C C C C C C C -0.059082 0.180455 0.187547 0.051824 0.053344 -0.146304 -0.147680 -0.008728 0.468123 -0.114687 -0.064362 -0.043777 -0.074236 0.035677 0.030904 -0.117892 -0.342424 -0.360827 0.238504 0.233620 0.00000 9.61583560e-01 -7.12203577e-01 -1.27433073e+00 2.89288505e+02 1.30162963e+00 2.86103305e+02 -4.45885732e+00 -1.09718084e+01 1.59056885e+02 -7.4167 -3.6160 -1.7648 0.0003 0.0025 0.0030 16.9801 21.4305 24.3088 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7504 21.2953 24.2796 35.7164 44.8531 51.6205 54.6686 67.6020 99.0667 127.2163 127.7805 131.5903 146.3050 159.6542 184.1734 187.4332 198.2401 238.0453 265.6545 285.6776 320.2902 328.1687 335.9028 343.3438 377.7653 412.4891 438.3154 443.3410 477.1463 484.8056 494.2640 499.9733 502.4937 505.3099 516.8858 545.2803 596.8076 624.6707 639.6785 703.4480 756.0086 806.3034 824.0138 856.8322 858.8433 908.5870 929.6411 935.0386 955.1293 962.0656 967.9213 988.5742 1041.0509 1083.7192 1092.1415 1092.5152 1128.6963 1141.7350 1142.7353 1161.1363 1171.3111 1179.6227 1205.2074 1210.3261 1272.9320 1277.3988 1288.2124 1312.6363 1378.1512 1381.3411 1413.2613 1426.2784 1427.1635 1454.7809 1455.1826 1456.4705 1457.1347 1457.8611 1480.9641 1491.0940 1583.9155 1607.9603 2996.1043 2997.7657 3005.3329 3009.7059 3101.7686 3104.4828 3114.8370 3125.0921 3143.6383 3150.1412 3150.7136 3151.5362 3171.2082 3174.2224 6.5086 5.5384 7.1296 11.7658 11.9828 5.7884 7.1260 6.4074 9.5076 2.9645 2.8621 10.1794 5.6381 7.2697 1.2490 1.2538 5.2594 4.3343 5.1695 5.0147 8.9520 10.9709 7.0269 5.4074 4.7916 3.0061 5.5313 5.2546 2.7570 4.6131 9.0059 12.2686 12.0386 11.9846 2.9336 8.7483 4.2946 7.1608 6.8767 3.4700 5.4557 1.3139 1.5497 8.2624 8.4224 1.6213 2.1196 1.3342 1.4222 5.1684 4.8448 4.4500 2.5863 2.4114 1.2473 1.2466 1.4837 1.3957 1.4159 2.6820 4.2874 3.1355 1.2111 1.5950 1.2778 1.2330 1.4297 1.4219 4.5009 2.5655 2.6573 1.1681 1.1727 1.0487 1.0489 1.1481 1.0539 1.0508 1.1423 2.2719 7.5081 6.0587 1.0298 1.0296 1.0630 1.0652 1.1055 1.1056 1.1076 1.1040 1.0907 1.0881 1.1034 1.1036 1.0956 1.0968 0.0011 0.0015 0.0025 0.0088 0.0142 0.0091 0.0125 0.0173 0.0550 0.0283 0.0275 0.1039 0.0711 0.1092 0.0250 0.0260 0.1218 0.1447 0.2149 0.2411 0.5411 0.6961 0.4671 0.3756 0.4029 0.3014 0.6261 0.6085 0.3698 0.6388 1.2963 1.8069 1.7910 1.8030 0.4618 1.5325 0.9012 1.6463 1.6579 1.0117 1.8372 0.5033 0.6200 3.5739 3.6603 0.7886 1.0793 0.6873 0.7644 2.8185 2.6743 2.5623 1.6515 1.6686 0.8765 0.8766 1.1137 1.0720 1.0893 2.1305 3.4657 2.5706 1.0365 1.3766 1.2199 1.1854 1.3979 1.4434 5.0366 2.8842 3.1270 1.4000 1.4072 1.3076 1.3087 1.4350 1.3184 1.3158 1.4761 2.9762 11.0980 9.2295 5.4466 5.4515 5.6568 5.6847 6.2664 6.2780 6.3317 6.3525 6.3506 6.3619 6.4535 6.4583 6.4917 6.5112 2.2352 2.1075 0.3946 2.1927 0.8042 0.5068 2.7340 0.3480 0.8849 5.7708 4.2369 4.9651 1.8716 3.5143 0.5550 1.5018 7.6497 4.1992 1.2519 2.1707 24.3927 4.6300 23.7836 17.1071 45.2290 0.2341 19.5366 19.3946 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