Gaussian 09 GINC-KIMIK2031 CBGUSER 000230266 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 297.15979999999985 0 1 AuxInfo=1/0/N:13,14,16,12,7,8,15,17,11,9,10,2,1,6,5,4,3/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:30ClClSS1ONCCC3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s3s7;s5;s3s4s6;s1s9;s9;s6;s6;s11;s12;s2s15s16;s7;s7;s8;s8;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-746.inp" -scrdir="/scratch/" chk=000230266.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 000230266 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 35 35 32 32 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 34.9688527 34.9688527 31.9720718 31.9720718 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 3 3 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 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 1 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 11 12 12 13 13 13 14 14 14 15 15 16 16 11 17 8 10 10 7 9 10 13 14 8 18 19 20 21 11 12 15 16 22 23 24 25 26 27 28 17 29 17 30 1.7115 1.7226 1.8103 1.7757 1.6687 1.4674 1.3659 1.3417 1.4819 1.4798 1.5129 1.107 1.1048 1.1125 1.1141 1.4176 1.4021 1.3901 1.3984 1.087 1.1093 1.1091 1.0995 1.1026 1.1084 1.1076 1.4013 1.0922 1.3955 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 10 10 13 5 5 5 8 8 18 3 3 3 7 7 20 5 5 11 3 3 4 1 1 9 9 9 16 6 6 6 23 23 24 6 6 6 26 26 27 11 11 17 12 12 17 2 2 15 3 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 10 9 13 14 14 8 18 19 18 19 19 7 20 21 20 21 21 11 12 12 4 6 6 9 15 15 16 22 22 23 24 25 24 25 25 26 27 28 27 28 28 17 29 29 17 30 30 15 16 16 103.8281 118.2165 120.2452 122.3499 117.4041 101.892 109.5994 108.1544 113.4661 112.7276 110.5215 108.7207 106.1544 111.9393 111.5277 111.1716 107.2357 113.5188 126.1788 120.3023 123.1477 114.6027 122.2468 119.3164 120.2224 120.4612 119.2856 121.1871 119.5264 110.6238 110.6423 111.4443 106.8172 108.5741 108.5927 111.3469 111.146 111.1533 107.306 107.3887 108.321 118.3074 120.7953 120.8974 119.5896 120.0361 120.3743 118.7256 119.2206 122.0539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 9 9 9 7 7 13 13 14 14 10 10 10 14 14 14 10 10 10 13 13 13 5 5 5 18 18 18 19 19 19 5 5 12 12 5 5 11 11 1 1 9 9 9 9 22 22 11 11 29 29 12 12 30 30 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 8 8 8 10 10 7 7 7 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 20 21 4 6 8 18 19 11 12 3 4 3 4 23 24 25 23 24 25 26 27 28 26 27 28 3 20 21 3 20 21 3 20 21 1 15 1 15 16 22 16 22 17 29 17 29 17 30 17 30 2 16 2 16 2 15 2 15 85.2677 -154.6306 -37.9355 -1.6746 178.9149 -174.2012 -53.7402 66.8151 -179.5201 0.4123 179.5074 0.091 -0.1595 -179.576 58.7449 -59.4268 179.641 -121.5719 120.2563 -0.6759 179.4839 59.9055 -60.8282 -0.192 -119.7705 119.4958 60.9986 -55.7115 -175.3389 -56.7196 -173.4297 66.9429 176.6839 59.9738 -59.6536 0.0013 179.9655 -179.9355 0.0287 -179.9852 0.3633 -0.0571 -179.7085 179.9568 -0.0205 -0.0071 -179.9844 0.064 -179.9142 179.7213 -0.2569 -179.993 0.0148 -0.0157 179.9921 179.9641 -0.0438 -0.0578 179.9344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 180 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 30 30 30 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= 10440 NPrTT= 49847 LenC2= 8614 LenP2D= 25866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.37D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00357 0.00520 0.00626 0.00812 0.01052 0.01531 0.01928 0.01993 0.02026 0.02046 0.02086 0.02104 0.02112 0.02129 0.02133 0.02161 0.02476 0.04853 0.05359 0.05522 0.05639 0.06061 0.07212 0.07332 0.07378 0.07385 0.11128 0.11646 0.13620 0.13793 0.15796 0.15926 0.15939 0.16006 0.16012 0.16017 0.16031 0.16086 0.16159 0.16983 0.21063 0.21900 0.22595 0.23261 0.24624 0.24867 0.24971 0.25008 0.25068 0.25154 0.25390 0.26134 0.26822 0.29469 0.32280 0.32586 0.32622 0.32739 0.32762 0.32853 0.32970 0.33148 0.33396 0.33566 0.33821 0.33992 0.34244 0.34523 0.34675 0.34899 0.35175 0.36147 0.37808 0.41121 0.41853 0.43682 0.45112 0.45667 0.46210 0.48570 0.51439 0.54011 0.62514 RFO step: Lambda=-1.34785351D-08. 1 2 3 0.00211270 0.00000429 0.00000000 0.00000415 0.00000043 0.00000043 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 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 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 3.42524 3.44432 3.55210 3.52112 3.23722 2.78928 2.62956 2.59073 2.79923 2.80036 2.87641 2.09096 2.09841 2.08244 2.08603 2.68685 2.68155 2.65502 2.66964 2.06586 2.08797 2.08636 2.08085 2.07832 2.08897 2.09011 2.66413 2.06485 2.65485 2.06601 1.75490 2.05593 2.07262 2.12936 2.08088 1.86922 1.93545 1.90698 1.93090 1.91564 1.90532 1.97666 1.82997 1.85939 1.94434 1.91537 1.93524 2.04173 2.17833 2.06313 2.16075 1.96161 2.16083 2.08442 2.07434 2.12443 2.10927 2.10046 2.07345 1.93043 1.92389 1.90132 1.87325 1.91640 1.91854 1.90354 1.93413 1.93960 1.89707 1.89874 1.88996 2.06775 2.09979 2.11565 2.07960 2.09904 2.10454 2.07341 2.08758 2.12219 1.47306 -2.68679 -0.63420 0.01857 -3.12411 -3.08502 -0.97667 1.12427 3.12872 -0.01581 -3.13058 0.00993 -0.01644 3.12407 1.08880 -0.98004 -3.08651 -2.02612 2.18823 0.08176 3.08813 1.00041 -1.10190 -0.08104 -2.16876 2.01211 1.21395 -0.84392 -2.99398 -0.89728 -2.95515 1.17798 -3.00095 1.22437 -0.92569 0.00094 -3.14136 -3.13791 0.00297 -3.14120 0.00159 -0.00258 3.14021 3.13971 -0.00215 -0.00118 3.14014 0.00045 -3.14128 3.14086 -0.00087 -3.14109 -0.00107 0.00077 3.14079 3.14144 0.00143 -0.00001 -3.14002 0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00003 -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 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00000 -0.00018 0.00006 -0.00007 0.00006 -0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00002 -0.00002 0.00007 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00006 -0.00005 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00005 -0.00004 0.00011 0.00000 -0.00014 0.00010 -0.00001 0.00001 -0.00001 -0.00009 0.00000 0.00004 0.00006 -0.00008 0.00011 -0.00013 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00017 -0.00018 0.00001 0.00000 -0.00004 0.00003 0.00002 -0.00011 0.00013 -0.00011 0.00004 0.00003 -0.00006 0.00004 0.00002 -0.00002 -0.00001 0.00002 -0.00004 -0.00002 0.00005 0.00026 0.00045 0.00045 0.00056 0.00027 -0.00008 -0.00004 -0.00004 -0.00020 -0.00024 0.00088 0.00059 -0.00064 -0.00093 0.00334 0.00334 0.00341 0.00482 0.00482 0.00489 -0.00230 -0.00211 -0.00216 -0.00382 -0.00364 -0.00368 -0.00049 -0.00067 -0.00066 -0.00053 -0.00071 -0.00070 -0.00047 -0.00065 -0.00063 -0.00004 -0.00006 0.00000 -0.00002 0.00007 0.00009 0.00002 0.00004 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00006 0.00007 -0.00003 -0.00002 -0.00005 -0.00006 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00001 -0.00007 -0.00003 0.00011 -0.00003 0.00002 0.00003 -0.00003 0.00004 -0.00003 -0.00010 -0.00005 0.00000 0.00004 0.00007 0.00004 0.00004 -0.00005 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00005 -0.00005 -0.00001 -0.00003 -0.00001 0.00003 0.00000 -0.00004 0.00001 0.00005 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00018 -0.00023 -0.00020 0.00021 0.00036 0.00079 0.00075 0.00075 -0.00016 -0.00020 -0.00018 -0.00003 -0.00023 -0.00008 0.00086 0.00089 0.00089 0.00091 0.00094 0.00094 0.00006 0.00003 0.00007 0.00001 -0.00002 0.00002 -0.00016 -0.00005 -0.00018 -0.00015 -0.00003 -0.00016 -0.00012 0.00000 -0.00013 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00003 -0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00006 0.00010 0.00007 -0.00021 0.00004 -0.00013 0.00000 -0.00003 -0.00001 0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00007 -0.00006 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00005 0.00003 -0.00003 -0.00004 0.00007 0.00001 0.00005 -0.00004 -0.00005 -0.00003 -0.00006 0.00000 -0.00008 0.00014 -0.00006 0.00004 0.00002 -0.00005 0.00003 0.00004 0.00000 -0.00004 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00002 0.00023 -0.00023 0.00001 -0.00002 -0.00004 0.00006 0.00001 -0.00014 0.00013 -0.00006 0.00005 0.00001 -0.00007 0.00004 0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00007 0.00008 0.00022 0.00024 0.00076 0.00062 0.00071 0.00071 0.00071 -0.00036 -0.00045 0.00070 0.00056 -0.00087 -0.00101 0.00420 0.00424 0.00430 0.00573 0.00576 0.00583 -0.00224 -0.00209 -0.00209 -0.00382 -0.00366 -0.00366 -0.00066 -0.00072 -0.00083 -0.00068 -0.00075 -0.00086 -0.00059 -0.00065 -0.00077 -0.00007 -0.00009 0.00001 0.00000 0.00009 0.00012 0.00000 0.00003 -0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00004 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 3.42530 3.44442 3.55217 3.52091 3.23727 2.78915 2.62956 2.59071 2.79922 2.80037 2.87639 2.09098 2.09844 2.08243 2.08606 2.68684 2.68154 2.65502 2.66966 2.06587 2.08805 2.08630 2.08084 2.07832 2.08895 2.09014 2.66413 2.06484 2.65484 2.06601 1.75491 2.05588 2.07265 2.12933 2.08084 1.86929 1.93545 1.90703 1.93086 1.91558 1.90529 1.97660 1.82998 1.85931 1.94449 1.91531 1.93528 2.04175 2.17827 2.06316 2.16079 1.96160 2.16079 2.08442 2.07432 2.12445 2.10925 2.10047 2.07347 1.93066 1.92366 1.90133 1.87322 1.91636 1.91860 1.90355 1.93399 1.93973 1.89701 1.89879 1.88997 2.06768 2.09983 2.11568 2.07958 2.09905 2.10455 2.07338 2.08755 2.12225 1.47314 -2.68656 -0.63396 0.01933 -3.12348 -3.08430 -0.97596 1.12498 3.12836 -0.01626 -3.12988 0.01049 -0.01731 3.12306 1.09300 -0.97580 -3.08221 -2.02039 2.19399 0.08759 3.08588 0.99832 -1.10399 -0.08486 -2.17242 2.00845 1.21329 -0.84464 -2.99481 -0.89797 -2.95590 1.17711 -3.00154 1.22372 -0.92646 0.00087 -3.14145 -3.13790 0.00296 -3.14111 0.00171 -0.00258 3.14024 3.13970 -0.00219 -0.00117 3.14012 0.00046 -3.14129 3.14084 -0.00091 -3.14110 -0.00108 0.00079 3.14082 3.14144 0.00143 0.00000 -3.14001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.009447 0.002113 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.669631e-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 1 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 11 12 12 13 13 13 14 14 14 15 15 16 16 11 17 8 10 10 7 9 10 13 14 8 18 19 20 21 11 12 15 16 22 23 24 25 26 27 28 17 29 17 30 1.8126 1.8227 1.8797 1.8633 1.7131 1.476 1.3915 1.371 1.4813 1.4819 1.5221 1.1065 1.1104 1.102 1.1039 1.4218 1.419 1.405 1.4127 1.0932 1.1049 1.1041 1.1011 1.0998 1.1054 1.106 1.4098 1.0927 1.4049 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 7 10 10 13 5 5 5 8 8 18 3 3 3 7 7 20 5 5 11 3 3 4 1 1 9 9 9 16 6 6 6 23 23 24 6 6 6 26 26 27 11 11 17 12 12 17 2 2 15 3 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 10 9 13 14 14 8 18 19 18 19 19 7 20 21 20 21 21 11 12 12 4 6 6 9 15 15 16 22 22 23 24 25 24 25 25 26 27 28 27 28 28 17 29 29 17 30 30 15 16 16 100.5485 117.7961 118.7524 122.0035 119.2257 107.0982 110.8931 109.2622 110.6325 109.7578 109.1666 113.2546 104.8498 106.535 111.4027 109.7426 110.881 116.9824 124.809 118.2085 123.8017 112.3919 123.8064 119.4284 118.8508 121.7208 120.8525 120.3475 118.7999 110.6056 110.2309 108.9378 107.3291 109.8015 109.9241 109.0649 110.8176 111.131 108.6944 108.7898 108.2869 118.4732 120.3089 121.2179 119.1524 120.2662 120.5814 118.7979 119.6097 121.5924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 8 8 9 9 9 7 7 13 13 14 14 10 10 10 14 14 14 10 10 10 13 13 13 5 5 5 18 18 18 19 19 19 5 5 12 12 5 5 11 11 1 1 9 9 9 9 22 22 11 11 29 29 12 12 30 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 8 8 8 10 10 7 7 7 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 20 21 4 6 8 18 19 11 12 3 4 3 4 23 24 25 23 24 25 26 27 28 26 27 28 3 20 21 3 20 21 3 20 21 1 15 1 15 16 22 16 22 17 29 17 29 17 30 17 30 2 16 2 16 2 15 2 84.4002 -153.9416 -36.3371 1.0637 -178.9982 -176.7583 -55.9589 64.4161 179.2626 -0.906 -179.369 0.5691 -0.9419 178.9962 62.3834 -56.1523 -176.8439 -116.0882 125.3761 4.6845 176.9366 57.3191 -63.1345 -4.6435 -124.261 115.2854 69.554 -48.3532 -171.5424 -51.4106 -169.3178 67.493 -171.9417 70.1511 -53.0381 0.0538 -179.9869 -179.7892 0.1702 -179.9775 0.0913 -0.1479 179.9209 179.8921 -0.1234 -0.0676 179.917 0.0258 -179.9823 179.958 -0.05 -179.9714 -0.0615 0.0442 179.9541 179.9913 0.082 -0.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.15979999999985 AuxInfo=1/0/N:13,14,16,12,7,8,15,17,11,9,10,2,1,6,5,4,3/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:30ClClSS1ONCCC3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s3s7;s5;s3s4s6;s1s9;s9;s6;s6;s11;s12;s2s15s16;s7;s7;s8;s8;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.379981 0.000000 4.519295 8.353023 0.000000 7.027272 9.415274 3.029587 0.000000 2.810989 5.854802 2.890737 4.617331 0.000000 6.580878 9.657789 2.633813 2.640793 5.073349 0.000000 4.264833 6.772493 2.706286 3.523234 1.467378 4.675426 0.000000 4.663420 8.092655 1.810271 3.141961 2.314521 4.064697 1.512901 0.000000 2.704658 4.495936 4.071417 5.496650 1.365883 5.930762 2.431890 3.614683 0.000000 6.016943 9.082601 1.775734 1.668718 4.091995 1.341651 3.466748 2.822575 5.065687 0.000000 1.711547 3.977477 4.770582 6.653072 2.328251 6.644849 3.689927 4.616238 1.417648 5.959461 0.000000 4.010655 3.995291 4.966128 5.665844 2.468263 6.481104 2.891825 4.342662 1.402056 5.588093 2.445659 0.000000 7.942949 10.533750 4.046347 2.981331 6.316921 1.481867 5.762862 5.267515 7.065637 2.449249 7.854892 7.408625 0.000000 6.194821 9.720116 2.895783 4.028279 5.333538 1.479813 5.318283 4.651001 6.154564 2.472771 6.567370 6.924847 2.530689 0.000000 2.693914 2.692797 6.072935 7.749057 3.622307 7.733290 4.864688 5.933542 2.437288 7.126022 1.390144 2.829840 8.847116 7.635168 0.000000 4.512756 2.694797 6.227919 6.920319 3.709238 7.593487 4.288254 5.723365 2.416486 6.818840 2.801395 1.398396 8.453894 7.945164 2.446757 0.000000 3.982726 1.722610 6.679111 7.841988 4.132959 8.138623 5.078230 6.374180 2.773332 7.479719 2.396555 2.414584 9.099709 8.246767 1.401260 1.395520 0.000000 4.814319 6.674206 2.912857 2.968398 2.113838 4.261753 1.106964 2.201821 2.687773 3.124767 4.017007 2.765752 5.159648 5.076192 5.038062 4.106649 5.047708 0.000000 4.761478 6.800908 3.717550 4.200028 2.093776 5.692161 1.104761 2.191086 2.755817 4.430472 4.042722 2.931995 6.707014 6.398625 5.099095 4.269454 5.164653 1.817494 0.000000 4.415422 8.324808 2.373872 4.184580 2.530298 4.873524 2.182116 1.112462 3.864638 3.730601 4.652675 4.780815 6.163381 5.232319 6.011153 6.111462 6.610045 3.125456 2.562569 0.000000 5.772416 8.947282 2.454692 2.697923 3.321587 4.179888 2.178927 1.114142 4.539844 2.873645 5.648571 5.054802 5.180815 5.014954 6.927166 6.453091 7.246309 2.614435 2.556068 1.792591 0.000000 4.878395 4.847748 4.931654 5.068476 2.776614 6.284676 2.608671 4.115119 2.173881 5.296192 3.438436 1.087010 7.086586 6.951268 3.916793 2.152988 3.397635 2.266285 2.496456 4.704515 4.614792 0.000000 8.643489 11.342499 4.431065 2.891963 6.824602 2.141109 6.084184 5.438510 7.682666 2.768882 8.569765 8.002173 1.109255 3.279211 9.626921 9.126597 9.859433 5.536008 6.937093 6.313039 5.130486 7.573809 0.000000 8.042230 10.052189 4.428100 2.900449 6.275937 2.141256 5.667710 5.451329 6.858493 2.773549 7.721394 7.000998 1.109144 3.271118 8.604094 7.963549 8.694228 4.888576 6.560013 6.449933 5.367026 6.610006 1.781168 0.000000 8.430782 11.069376 4.769925 4.075996 7.091410 2.143866 6.686136 6.172770 7.791400 3.363711 8.446866 8.188024 1.099496 2.581363 9.389226 9.157602 9.698986 6.101509 7.674899 7.005106 6.165576 7.952736 1.793408 1.793527 0.000000 7.070660 10.406900 3.996618 4.782049 6.364424 2.143240 6.363703 5.738147 7.098107 3.379699 7.447233 7.812954 2.579427 1.102606 8.428037 8.753337 9.018081 6.038590 7.446643 6.331570 6.051520 7.844654 3.367713 3.352863 2.152090 0.000000 5.312068 8.763608 2.805540 4.399658 4.750281 2.145197 4.997306 4.560506 5.417561 2.815257 5.680445 6.236804 3.272985 1.108420 6.678176 7.156766 7.337114 4.770587 6.101003 5.103433 5.141950 6.405685 4.156640 3.744823 3.356257 1.780858 0.000000 6.197275 10.237067 2.821873 4.407392 5.473073 2.144673 5.484754 4.561362 6.448551 2.820796 6.805876 7.364090 3.270717 1.107616 7.969959 8.452873 8.705669 5.452284 6.525245 4.943569 4.909965 7.418141 3.752837 4.150767 3.346445 1.781154 1.796453 0.000000 2.862372 2.848330 6.781084 8.671830 4.491304 8.429946 5.823385 6.774246 3.432862 7.918880 2.163340 3.921990 9.575167 8.166459 1.092191 3.434967 2.174438 6.046026 6.086800 6.756044 7.811802 5.008909 10.398654 9.383460 10.035048 8.904861 7.154438 8.457554 0.000000 5.604229 2.844381 7.029314 7.331005 4.618413 8.205269 4.961264 6.450658 3.408695 7.428553 3.892809 2.162149 8.927451 8.677041 3.431622 1.091498 2.163158 4.638348 4.830491 6.917918 7.061450 2.480449 9.570480 8.325469 9.651630 9.446667 7.933772 9.253581 4.330385 0.000000 0.5504490 0.1315905 0.1251368 -14.06058 -9.98899 -9.97788 -9.96765 -9.96304 -9.96009 -9.94577 -9.93840 -9.93803 -9.92376 -9.92095 -9.92055 -9.18921 -9.18701 -7.70543 -7.63425 -7.01480 -7.01233 -7.00118 -7.00009 -6.99878 -6.99838 -5.72844 -5.72228 -5.71527 -5.65751 -5.65014 -5.64524 -0.99709 -0.90879 -0.84125 -0.81766 -0.77657 -0.76103 -0.71926 -0.69006 -0.68825 -0.66528 -0.63817 -0.62589 -0.59035 -0.55735 -0.54131 -0.50449 -0.49977 -0.46155 -0.45975 -0.44635 -0.44102 -0.43478 -0.41939 -0.41775 -0.40238 -0.38932 -0.38493 -0.38112 -0.37496 -0.36354 -0.35541 -0.35125 -0.34709 -0.34404 -0.33021 -0.31602 -0.30494 -0.30060 -0.28404 -0.27440 -0.26651 -0.26600 -0.23139 -0.21888 -0.19772 -0.19107 -0.18014 -0.05172 -0.04653 -0.03543 0.00412 0.00767 0.02795 0.04259 0.06340 0.06796 0.07847 0.08650 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22.51155 22.55279 22.56512 22.61793 22.63287 22.68629 22.77796 31.47436 41.56332 191.63735 191.78304 217.72601 217.84055 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74381 1.22405 0.97441 1.00963 1.09131 0.91628 1.80249 1.79169 1.79475 0.22695 0.22782 0.22777 0.92478 0.78766 0.82405 0.92013 0.69982 0.78239 0.74381 1.22406 0.97423 1.01010 1.08611 0.92508 1.78896 1.80328 1.79688 0.22805 0.22704 0.22771 0.75246 0.93293 0.85001 0.65492 0.95538 0.83250 0.74104 1.22735 0.97762 1.00735 1.08593 0.81164 1.79991 1.79724 1.79974 0.21029 0.21082 0.21032 0.72373 0.68911 0.72113 0.58452 0.49922 0.58975 0.74100 1.22741 0.97688 1.00962 1.05526 0.87543 1.80363 1.79078 1.80325 0.21099 0.21316 0.21114 0.75320 0.58969 0.74729 0.84004 0.30358 0.83650 1.13230 0.85933 0.94499 0.89630 1.06489 1.16077 1.22406 0.23082 0.32987 0.39634 1.15917 0.83114 0.82570 0.64127 1.06215 0.95483 1.06609 0.21618 0.00422 0.22059 1.17442 0.81411 0.74949 0.60456 0.81600 0.80238 0.97007 0.05695 0.09182 0.17806 1.17426 0.81410 0.71715 0.80819 0.91257 0.86026 0.90687 0.17937 0.16644 0.19006 1.17436 0.81398 0.77639 0.20841 0.80285 0.92810 0.83952 -0.01564 -0.12915 0.08759 1.17444 0.81423 0.77560 0.57518 0.82285 0.93807 0.82851 0.23852 0.10518 0.24176 1.17429 0.81393 0.74342 0.67393 0.92736 0.84403 0.85032 0.14107 0.04775 0.13528 1.17428 0.81416 0.74871 0.50252 0.90224 0.90385 0.85066 0.11817 0.17020 0.13172 1.17428 0.81439 0.73581 0.69362 0.85909 0.95723 0.86159 0.15769 0.19633 0.15887 1.17425 0.81441 0.73288 0.70969 0.96285 0.76462 0.96276 0.21456 0.07925 0.21390 1.17433 0.81404 0.75035 0.49767 0.88822 0.90973 0.83924 0.10226 0.13282 0.08386 1.17434 0.81407 0.74994 0.52156 0.87652 0.89720 0.85806 0.04813 0.08539 0.19279 1.17433 0.81403 0.75072 0.61080 0.81781 0.93831 0.85426 0.02126 0.05395 0.11960 0.50847 0.22826 0.51478 0.25424 0.50155 0.21208 0.49362 0.21647 0.51712 0.22140 0.50441 0.23101 0.50453 0.23261 0.51401 0.27769 0.51114 0.26458 0.50650 0.23268 0.50696 0.23545 0.50906 0.21566 0.51294 0.23352 -2.7968 -1.0811 0.5135 3.0421 -129.7473 -122.0431 -127.2247 16.6745 -6.4477 -4.7225 -3.4089 4.2952 -0.8863 16.6745 -6.4477 -4.7225 -129.9889 42.7658 73.3596 -8.1839 -62.2637 48.9603 -30.3121 29.6126 33.0986 15.1807 -8642.0359 -1296.8623 -1316.7823 246.9880 -640.6717 103.0598 -103.6196 -383.5792 -116.8652 -1595.2318 -1681.5293 -434.4890 -60.7179 -119.5900 21.3654 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 0 297.15979999999985 AuxInfo=1/0/N:13,14,16,12,7,8,15,17,11,9,10,2,1,6,5,4,3/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:30ClClSS1ONCCC3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s3s7;s5;s3s4s6;s1s9;s9;s6;s6;s11;s12;s2s15s16;s7;s7;s8;s8;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.553719 0.000000 5.167304 8.941577 0.000000 7.551651 9.730825 3.155623 0.000000 2.963160 6.036024 3.248236 4.850478 0.000000 7.389351 10.361078 2.701410 2.725345 5.467642 0.000000 4.430958 6.914186 2.847694 3.595857 1.476022 4.808003 0.000000 4.979048 8.321754 1.879690 3.188935 2.411768 4.142069 1.522131 0.000000 2.799896 4.647455 4.477575 5.738744 1.391505 6.406409 2.455706 3.718229 0.000000 6.702342 9.627589 1.863297 1.713063 4.430697 1.370957 3.574024 2.878798 5.451999 0.000000 1.812558 4.095030 5.307353 6.996935 2.398581 7.298517 3.747530 4.801031 1.421822 6.487447 0.000000 4.111361 4.111588 5.291265 5.789948 2.490829 6.847867 2.893331 4.386877 1.419017 5.863322 2.437732 0.000000 8.729512 11.207194 4.114787 3.039215 6.682154 1.481290 5.876606 5.330212 7.511442 2.455088 8.476324 7.743742 0.000000 7.119027 10.599793 2.903877 4.104989 5.757408 1.481886 5.443896 4.706521 6.702026 2.495775 7.344842 7.371495 2.556116 0.000000 2.777938 2.790202 6.619649 8.077403 3.704653 8.419299 4.924001 6.112996 2.469038 7.661649 1.404974 2.831815 9.505680 8.477602 0.000000 4.628384 2.797523 6.609983 7.052419 3.765412 8.032193 4.305825 5.793829 2.462820 7.140149 2.815856 1.412715 8.856878 8.504368 2.456909 0.000000 4.087006 1.822655 7.163133 8.080047 4.213893 8.728378 5.124582 6.508272 2.824813 7.926617 2.418694 2.429633 9.659003 8.986700 1.409795 1.404888 0.000000 4.972232 6.831084 2.977996 3.041567 2.137250 4.326197 1.106489 2.174431 2.739923 3.172148 4.078965 2.811830 5.226292 5.116806 5.105114 4.155690 5.112679 0.000000 4.950737 6.908458 3.823126 4.079867 2.119693 5.721493 1.110433 2.166261 2.775954 4.418017 4.099999 2.897088 6.686037 6.466020 5.147460 4.245114 5.183052 1.806702 0.000000 4.700304 8.560582 2.410256 4.209390 2.584658 4.944522 2.180700 1.101982 3.942201 3.776501 4.821574 4.817706 6.216721 5.289436 6.184560 6.184612 6.744588 3.093273 2.589408 0.000000 6.061967 9.070844 2.435742 2.610741 3.375451 4.127784 2.161154 1.103877 4.579733 2.788972 5.771086 5.012045 5.112092 4.949814 7.030196 6.420210 7.284952 2.559088 2.453687 1.816609 0.000000 4.984686 4.960598 5.134888 5.069727 2.772841 6.489071 2.575487 4.085970 2.185467 5.426617 3.436818 1.093208 7.259333 7.216542 3.924899 2.163075 3.414361 2.294731 2.403607 4.677097 4.493317 0.000000 9.400207 11.956425 4.501993 2.987372 7.182744 2.137067 6.220801 5.524138 8.103522 2.785806 9.152174 8.311333 1.104908 3.262761 10.234160 9.487583 10.366513 5.647232 6.918336 6.375847 5.100611 7.732773 0.000000 8.755322 10.674870 4.481376 2.884760 6.591516 2.131719 5.737365 5.462814 7.259894 2.737513 8.280947 7.301383 1.104054 3.314733 9.203416 8.328730 9.206056 4.925324 6.485312 6.453946 5.235118 6.753828 1.779455 0.000000 9.236780 11.788341 4.803162 4.132253 7.441655 2.113160 6.774252 6.219038 8.235135 3.357070 9.087882 8.523138 1.101137 2.576269 10.083820 9.577372 10.290420 6.128016 7.646717 7.048625 6.092432 8.118699 1.804894 1.805550 0.000000 8.006297 11.312000 4.000583 4.837941 6.768678 2.114294 6.466623 5.785296 7.632500 3.382112 8.228627 8.244335 2.578551 1.099799 9.290753 9.308216 9.771232 6.050803 7.487599 6.388166 5.979672 8.087052 3.331015 3.374440 2.125105 0.000000 6.217307 9.710947 2.738737 4.454122 5.141630 2.140641 5.078755 4.548121 5.973720 2.808711 6.478910 6.714374 3.315464 1.105438 7.564353 7.771394 8.134689 4.767600 6.162665 5.092414 5.018352 6.699497 4.157899 3.822045 3.365742 1.791899 0.000000 7.193126 11.142312 2.847402 4.474418 5.932555 2.145007 5.641468 4.652875 7.020932 2.851201 7.626510 7.823472 3.264176 1.106041 8.849683 9.025258 9.468500 5.516918 6.627126 5.043266 4.881052 7.690655 3.688510 4.157650 3.324939 1.793459 1.792373 0.000000 2.903402 2.930078 7.359340 9.040722 4.570189 9.185725 5.884801 6.971768 3.456270 8.504489 2.171952 3.924478 10.311364 9.102805 1.092673 3.449238 2.185924 6.110147 6.143797 6.948973 7.939996 5.017572 11.078422 10.053217 10.822364 9.880439 8.132369 9.441138 0.000000 5.721649 2.933105 7.351107 7.373925 4.663083 8.556751 4.959049 6.478303 3.452577 7.665897 3.909136 2.178980 9.238462 9.153696 3.446255 1.093287 2.175281 4.671584 4.774596 6.956086 6.972529 2.490444 9.838388 8.603276 9.980932 9.916062 8.477401 9.738159 4.351963 0.000000 0.5380649 0.1176535 0.1092882 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= 210 210 210 210 210 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 10440 NPrTT= 49847 LenC2= 8434 LenP2D= 25177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.01D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 210 210 210 210 211 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2271.82928565302 -2271.88318033776 -0.053894684740 -2272.04233544735 -0.159155109593 -2272.02751851722 0.014816930138 -2272.07675895941 -0.049240442194 -2272.08821260734 -0.011453647932 -2272.08845893486 -0.000246327518 -2272.08849509634 -0.000036161485 -2272.08850022093 -0.000005124582 -2272.08880611300 -0.000305892071 -2272.08880616488 -0.000000051880 -2272.08880634596 -0.000000181088 -2272.08880675985 -0.000000413887 -2272.08880678767 -0.000000027823 -2272.08880679011 -0.000000002435 -2272.08880679025 -0.000000000139 -2272.08880679028 -0.000000000028 -2272.08880679032 -0.000000000039 -2272.08880679 18 2.265679055270e+03 -8.694138446091e+03 2.496326823114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10034950e+00 -4.25322583e-01 2.02040102e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 17 16 16 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 -0.010564544 -0.036070162 -0.029476894 0.040186989 -0.003029966 0.026098782 0.002211384 -0.037480935 -0.014877055 -0.005658839 0.036217356 0.004869009 -0.005497810 0.004133736 -0.006439786 -0.019095761 -0.032231847 0.019279715 0.008007504 -0.001151853 -0.002143913 -0.003604606 0.026768046 -0.014776913 0.005294824 -0.007674273 -0.001642805 -0.001380825 0.008672565 0.000414403 0.008773313 0.026689940 0.022638825 -0.003680259 0.002850099 -0.000562418 -0.002198389 0.009729438 0.002148543 0.003087104 -0.006768231 -0.002612172 0.004271687 -0.002902992 0.001206860 0.001417420 0.006529085 0.005099621 -0.021738692 0.002101299 -0.013761138 -0.004473172 0.001848546 -0.002915351 -0.001867792 0.004204984 -0.000539478 0.000763414 -0.000557883 0.007491147 0.001315847 -0.006747628 0.005451269 -0.002384897 0.003279819 -0.000179935 0.002894432 -0.000710648 0.000375964 -0.000284245 -0.000516775 -0.002682123 0.002767236 -0.003952892 -0.002703627 -0.000668287 0.004613682 0.000555045 -0.000636869 0.001005005 -0.001528313 0.001432125 0.000898249 0.000169500 0.000303107 -0.000549965 -0.000103562 0.001008606 0.000804200 0.001146801 0.040186989 0.012097987 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2272.11106136042 -2272.11109132721 -0.000029966784 -2272.11109119367 0.000000133536 -2272.11109151655 -0.000000322883 -2272.11109154070 -0.000000024143 -2272.11109154250 -0.000000001806 -2272.11109154280 -0.000000000299 -2272.11109154284 -0.000000000034 -2272.11109154282 0.000000000011 -2272.11109154 9 2.264677474035e+03 -8.576697708780e+03 2.438119890582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 -100.706317 -100.706045 -88.105323 -88.042998 -18.807278 -14.066803 -10.001152 -9.988417 -9.975623 -9.972545 -9.970848 -9.949902 -9.942079 -9.940554 -9.933854 -9.930568 -9.929643 -9.185165 -9.185034 -7.706292 -7.644981 -7.011301 -7.010905 -6.997190 -6.996942 -6.996739 -6.996462 -5.729294 -5.724169 -5.716305 -5.668619 -5.660851 -5.656307 -0.987628 -0.903167 -0.825502 -0.791553 -0.760576 -0.752330 -0.712932 -0.691341 -0.689518 -0.669082 -0.640692 -0.624635 -0.587958 -0.557500 -0.543080 -0.503834 -0.501186 -0.457611 -0.454744 -0.442822 -0.438275 -0.435687 -0.421035 -0.420134 -0.399705 -0.390140 -0.382760 -0.380161 -0.377156 -0.363209 -0.360918 -0.353053 -0.347187 -0.340014 -0.321175 -0.310761 -0.302492 -0.297347 -0.286774 -0.273631 -0.267337 -0.266517 -0.235659 -0.220768 -0.204181 -0.199508 -0.188806 -0.059927 -0.059201 -0.044619 -0.035995 -0.012352 -0.000004 0.004425 0.049934 0.056963 0.067676 0.083832 0.084147 0.091225 0.101705 0.118429 0.121765 0.125024 0.131699 0.140254 0.146379 0.148562 0.155832 0.164627 0.170632 0.178914 0.181071 0.195610 0.206889 0.208388 0.215992 0.238284 0.249440 0.253036 0.259564 0.274207 0.280372 0.284142 0.298239 0.303552 0.312560 0.312797 0.323520 0.326269 0.341013 0.341710 0.346388 0.354247 0.357681 0.367296 0.370275 0.384509 0.390874 0.393938 0.404518 0.405197 0.424089 0.432708 0.442966 0.447512 0.464792 0.494501 0.505579 0.511557 0.536201 0.548050 0.572186 0.578373 0.590128 0.596482 0.603347 0.611128 0.629253 0.633414 0.657485 0.670418 0.681278 0.697437 0.699069 0.709292 0.727320 0.728593 0.761328 0.786501 0.806463 0.819427 0.828401 0.849320 0.874398 0.877798 0.894767 0.911605 0.926210 0.962632 0.980744 0.995782 1.017141 1.020678 1.038552 1.043417 1.074836 1.078555 1.104091 1.109763 1.113099 1.139786 1.147385 1.162946 1.185486 1.209921 1.266460 1.287030 1.303598 1.405717 1.417991 1.782644 5.131030 5.135873 5.149635 5.192703 5.236529 5.298933 5.868263 5.879220 5.898397 5.904692 5.911220 5.915773 7.366641 7.477938 8.770106 8.856607 22.235607 22.388411 22.483512 22.493447 22.505680 22.548324 22.554493 22.612223 22.620397 22.666984 22.756118 31.461337 41.549754 191.601800 191.729582 217.664151 217.767204 137.016902 137.016903 121.096079 121.096134 29.115744 22.047488 15.959438 15.956329 15.955532 15.956571 15.958624 15.957435 15.957712 15.955731 15.954197 15.954932 15.954815 21.398349 21.398119 18.392780 18.391240 20.478820 20.478995 20.497765 20.497724 20.497579 20.498340 17.452804 17.461065 17.472211 17.450167 17.463905 17.468445 2.522767 1.885034 1.869922 2.552503 2.029163 2.183642 1.808513 1.818721 1.766873 2.003869 2.049123 1.956800 1.638780 1.745279 1.734485 1.526630 1.499403 1.442998 1.367082 1.695086 1.219131 1.184277 1.588011 1.374410 1.592667 1.311814 1.444970 1.012040 1.279987 1.241212 1.810227 1.725126 1.624463 1.705723 1.620154 1.381658 2.056990 1.913201 1.904371 2.404195 2.037107 2.436187 1.641461 1.862612 1.881392 1.883736 1.896069 1.919085 1.505793 1.757932 2.679571 2.059901 2.653359 2.485846 2.218970 1.787495 1.743147 1.896200 1.190108 1.306286 1.519118 1.332389 1.171606 0.850330 1.334032 1.433229 1.632379 1.244473 1.390329 1.307191 1.404459 1.483074 1.466747 1.156783 1.353250 1.595541 1.984277 1.309862 1.473322 1.563362 1.409450 1.477613 1.362909 1.336723 1.677997 1.772562 1.620459 1.117756 1.530177 1.850432 1.574910 1.765401 1.911687 2.819932 2.255652 1.805081 1.864337 1.765401 1.571823 1.819021 2.509335 2.415194 1.897822 2.259847 1.899987 1.896969 2.209344 2.249507 1.660289 2.500479 3.057164 2.675706 2.516180 2.587711 2.647866 2.943995 2.313072 2.312785 2.881909 2.565926 2.805457 3.196054 3.055068 2.588844 3.163971 2.520271 2.564820 2.630929 2.725908 2.825062 2.956169 2.706800 3.113015 2.965945 2.859257 2.732736 3.053511 2.968756 2.919478 2.926598 3.095965 3.056876 3.025765 2.723993 2.766777 2.533685 3.010124 2.825454 2.965598 2.636627 2.672340 2.949045 3.469755 2.943852 2.753674 2.746814 2.735397 3.016410 3.020620 3.820709 3.157787 5.416770 13.859041 13.869038 13.853163 13.929083 13.845386 13.874625 16.519399 16.517170 16.537451 16.559212 16.564582 16.529328 29.713522 29.766990 34.833369 34.893406 57.407848 57.393613 57.403971 57.405743 57.395658 57.394380 57.407189 57.383357 57.394642 57.396619 57.383328 80.070899 105.841988 495.118748 495.273774 561.874052 561.987276 2.264677474035D+03 PT3063.500S Thu Jan 4 14:57:59 2018 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 Cl Cl S S 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 0.030218 -0.013503 0.313281 0.011149 -0.239682 0.018671 -0.257850 -0.729266 0.513601 -0.514339 -0.351375 -0.316512 -0.608894 -0.629161 -0.192533 -0.218004 -0.155065 0.263273 0.230980 0.286366 0.289911 0.261473 0.264582 0.262854 0.208302 0.224278 0.260826 0.257593 0.275285 0.253540 0.00000 -14.06680 -10.00115 -9.98842 -9.97562 -9.97255 -9.97085 -9.94990 -9.94208 -9.94055 -9.93385 -9.93057 -9.92964 -9.18516 -9.18503 -7.70629 -7.64498 -7.01130 -7.01091 -6.99719 -6.99694 -6.99674 -6.99646 -5.72929 -5.72417 -5.71631 -5.66862 -5.66085 -5.65631 -0.98763 -0.90317 -0.82550 -0.79155 -0.76058 -0.75233 -0.71293 -0.69134 -0.68952 -0.66908 -0.64069 -0.62463 -0.58796 -0.55750 -0.54308 -0.50383 -0.50119 -0.45761 -0.45474 -0.44282 -0.43827 -0.43569 -0.42104 -0.42013 -0.39970 -0.39014 -0.38276 -0.38016 -0.37716 -0.36321 -0.36092 -0.35305 -0.34719 -0.34001 -0.32117 -0.31076 -0.30249 -0.29735 -0.28677 -0.27363 -0.26734 -0.26652 -0.23566 -0.22077 -0.20418 -0.19951 -0.18881 -0.05993 -0.05920 -0.04462 -0.03599 -0.01235 0.00000 0.00443 0.04993 0.05696 0.06768 0.08383 0.08415 0.09123 0.10170 0.11843 0.12176 0.12502 0.13170 0.14025 0.14638 0.14856 0.15583 0.16463 0.17063 0.17891 0.18107 0.19561 0.20689 0.20839 0.21599 0.23828 0.24944 0.25304 0.25956 0.27421 0.28037 0.28414 0.29824 0.30355 0.31256 0.31280 0.32352 0.32627 0.34101 0.34171 0.34639 0.35425 0.35768 0.36730 0.37028 0.38451 0.39087 0.39394 0.40452 0.40520 0.42409 0.43271 0.44297 0.44751 0.46479 0.49450 0.50558 0.51156 0.53620 0.54805 0.57219 0.57837 0.59013 0.59648 0.60335 0.61113 0.62925 0.63341 0.65749 0.67042 0.68128 0.69744 0.69907 0.70929 0.72732 0.72859 0.76133 0.78650 0.80646 0.81943 0.82840 0.84932 0.87440 0.87780 0.89477 0.91161 0.92621 0.96263 0.98074 0.99578 1.01714 1.02068 1.03855 1.04342 1.07484 1.07856 1.10409 1.10976 1.11310 1.13979 1.14738 1.16295 1.18549 1.20992 1.26646 1.28703 1.30360 1.40572 1.41799 1.78264 5.13103 5.13587 5.14964 5.19270 5.23653 5.29893 5.86826 5.87922 5.89840 5.90469 5.91122 5.91577 7.36664 7.47794 8.77011 8.85661 22.23561 22.38841 22.48351 22.49345 22.50568 22.54832 22.55449 22.61222 22.62040 22.66698 22.75612 31.46134 41.54975 191.60180 191.72958 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-2.55435 -0.95680 1.00314 2.67007 -0.62621 -0.01432 0.00167 0.00021 -0.00966 0.00148 -0.00443 -0.00029 -0.00043 0.10042 -0.01907 -0.00075 0.04950 0.00051 -0.00899 -0.24187 0.12257 -0.08727 -0.00027 0.03263 -0.13421 0.01106 -0.00106 -0.08964 -0.00996 -0.03768 0.00944 -0.07410 0.00265 -0.06570 0.00032 -0.00128 -0.04845 0.02660 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74384 1.22401 0.97473 1.01005 1.09180 0.92414 1.80319 1.79035 1.79381 0.22718 0.22841 0.22824 0.93017 0.76433 0.80704 0.95399 0.72627 0.80024 0.74383 1.22402 0.97458 1.01041 1.08806 0.92873 1.78747 1.80313 1.79693 0.22859 0.22742 0.22805 0.72793 0.92666 0.84620 0.67674 0.97388 0.86333 0.74108 1.22730 0.97843 1.00725 1.08721 0.84282 1.79837 1.79608 1.80000 0.21093 0.21133 0.21070 0.69768 0.66851 0.71795 0.61304 0.52427 0.64839 0.74103 1.22737 0.97739 1.00941 1.06143 0.88308 1.80421 1.78909 1.80273 0.21092 0.21333 0.21133 0.75957 0.56883 0.73841 0.86640 0.30807 0.83922 1.13233 0.85933 0.94668 0.90376 1.02193 1.18556 1.22314 0.20920 0.35487 0.40426 1.15921 0.83113 0.82677 0.65441 1.05024 0.95181 1.06157 0.21565 0.01853 0.23443 1.17442 0.81415 0.74886 0.59956 0.79192 0.82538 0.96673 0.02616 0.10412 0.17299 1.17432 0.81410 0.71813 0.81639 0.89589 0.84580 0.90886 0.14953 0.15343 0.21149 1.17440 0.81402 0.77462 0.24256 0.80103 0.91025 0.83676 -0.05312 -0.08947 0.09746 1.17464 0.81421 0.77224 0.60925 0.79156 0.90713 0.79626 0.22791 0.09887 0.24390 1.17443 0.81395 0.73860 0.72302 0.92327 0.80640 0.82373 0.10054 0.05438 0.13626 1.17432 0.81417 0.74925 0.51713 0.90838 0.88475 0.84376 0.11717 0.16870 0.13547 1.17428 0.81438 0.73780 0.69305 0.86274 0.95351 0.86328 0.15584 0.18807 0.15785 1.17425 0.81440 0.73489 0.70717 0.97027 0.75820 0.96072 0.21220 0.07461 0.20810 1.17436 0.81407 0.75266 0.51145 0.89741 0.89431 0.83335 0.10982 0.12748 0.08359 1.17437 0.81408 0.75147 0.53363 0.87408 0.88786 0.85599 0.01898 0.11881 0.19494 1.17446 0.81403 0.74675 0.64928 0.78747 0.91853 0.83797 0.01158 0.04938 0.11612 0.50848 0.23476 0.51175 0.26469 0.50565 0.21403 0.49641 0.21943 0.51438 0.22374 0.50649 0.22964 0.50591 0.22775 0.51363 0.28153 0.51237 0.26623 0.50688 0.22870 0.50732 0.23318 0.50702 0.21261 0.51097 0.23240 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 Cl Cl S S 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 -0.021818 -0.055958 0.218657 -0.011834 -0.241060 -0.003753 -0.224291 -0.687947 0.491483 -0.435964 -0.294567 -0.313096 -0.600800 -0.614815 -0.198491 -0.224214 -0.105570 0.256755 0.223559 0.280316 0.284161 0.261883 0.263866 0.266345 0.204848 0.221399 0.264422 0.259494 0.280368 0.256623 0.00000 -1.55557534e+00 -3.57598640e-01 3.47102551e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9539 -0.9089 0.8822 4.1518 -126.7071 -123.6923 -129.4477 16.9888 -6.5281 -4.2215 -0.0914 2.9234 -2.8320 16.9888 -6.5281 -4.2215 -219.7686 37.7672 84.9514 -27.3370 -75.1355 50.0374 -44.5223 26.3729 36.4400 12.9035 -9842.0151 -1299.8031 -1342.7016 144.1396 -639.6456 10.5025 -187.2674 -331.7632 -199.6148 -1804.9244 -1925.8686 -438.4639 -95.4374 -97.8010 -10.2761 0 -2272.1110915 4.664E-9 1.022E-5 -0.0679625,2.1734857,-2.1055232,12.6307892,-4.8534675,-3.1385508 C01 [X(C11H13Cl2N1O1S2)] -1.5555753 -0.3575986 0.3471026 @ -0.000002003 0.000001790 -0.000016132 0.000016624 -0.000003362 0.000003635 -0.000023019 -0.000008114 0.000028858 -0.000004153 -0.000000131 0.000012738 0.000000726 0.000032910 -0.000000339 0.000002692 -0.000002155 0.000005267 0.000017110 -0.000024948 0.000010732 0.000010998 0.000031173 -0.000008923 -0.000018356 -0.000009798 -0.000000543 0.000012439 -0.000016951 -0.000014460 -0.000002995 0.000010954 -0.000000429 -0.000002885 0.000001685 -0.000004658 0.000006660 -0.000003356 0.000008680 0.000000710 -0.000006047 -0.000011002 0.000010656 -0.000005135 -0.000009426 0.000004250 -0.000001011 0.000004282 -0.000022328 -0.000001477 -0.000017956 -0.000001677 0.000005977 0.000008350 -0.000003895 0.000008025 0.000004550 -0.000007323 0.000008091 0.000001335 -0.000004753 0.000004060 0.000012777 -0.000004666 -0.000000415 0.000004214 -0.000004560 -0.000005174 0.000009209 0.000002599 -0.000004827 0.000000447 0.000005875 -0.000007874 0.000001166 0.000001800 -0.000002075 -0.000010465 0.000005774 -0.000001018 -0.000007795 0.000002382 0.000001113 -0.000005981 -0.000001190 0.000003568 -0.000011110 0.000002512 -0.000005480 0.000002980 297.15979999999985 AuxInfo=1/0/N:13,14,16,12,7,8,15,17,11,9,10,2,1,6,5,4,3/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:30ClClSS1ONCCC3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s3s7;s5;s3s4s6;s1s9;s9;s6;s6;s11;s12;s2s15s16;s7;s7;s8;s8;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000230266 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H13Cl2NOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.15979999999985 0 1 AuxInfo=1/0/N:13,14,16,12,7,8,15,17,11,9,10,2,1,6,5,4,3/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:30ClClSS1ONCCC3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s3s7;s5;s3s4s6;s1s9;s9;s6;s6;s11;s12;s2s15s16;s7;s7;s8;s8;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1497.inp" -scrdir="/scratch/" chk=000230266-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 000230266 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 35 35 32 32 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 34.9688527 34.9688527 31.9720718 31.9720718 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 3 3 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 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| 0.000132 0.000044 0.068980 0.023617 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.584558e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1601.7892184395 228 508 228 80 80 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 30 30 30 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 0 297.15979999999985 AuxInfo=1/0/N:13,14,16,12,7,8,15,17,11,9,10,2,1,6,5,4,3/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:30ClClSS1ONCCC3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s3s7;s5;s3s4s6;s1s9;s9;s6;s6;s11;s12;s2s15s16;s7;s7;s8;s8;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.553720 0.000000 5.167305 8.941578 0.000000 7.551652 9.730825 3.155622 0.000000 2.963160 6.036024 3.248237 4.850479 0.000000 7.389351 10.361078 2.701410 2.725345 5.467642 0.000000 4.430959 6.914186 2.847695 3.595857 1.476022 4.808004 0.000000 4.979049 8.321755 1.879690 3.188935 2.411769 4.142069 1.522131 0.000000 2.799896 4.647455 4.477576 5.738744 1.391505 6.406409 2.455706 3.718229 0.000000 6.702342 9.627589 1.863296 1.713063 4.430696 1.370958 3.574024 2.878797 5.451998 0.000000 1.812559 4.095030 5.307354 6.996935 2.398581 7.298517 3.747529 4.801031 1.421821 6.487447 0.000000 4.111361 4.111588 5.291266 5.789948 2.490830 6.847867 2.893331 4.386877 1.419017 5.863322 2.437732 0.000000 8.729512 11.207194 4.114786 3.039214 6.682154 1.481291 5.876606 5.330212 7.511443 2.455089 8.476324 7.743742 0.000000 7.119026 10.599793 2.903876 4.104989 5.757408 1.481885 5.443896 4.706520 6.702025 2.495775 7.344842 7.371495 2.556117 0.000000 2.777938 2.790202 6.619650 8.077403 3.704653 8.419300 4.924001 6.112997 2.469038 7.661649 1.404974 2.831815 9.505681 8.477602 0.000000 4.628385 2.797523 6.609983 7.052420 3.765412 8.032194 4.305825 5.793829 2.462819 7.140149 2.815856 1.412715 8.856878 8.504368 2.456908 0.000000 4.087007 1.822655 7.163134 8.080047 4.213893 8.728378 5.124582 6.508273 2.824813 7.926617 2.418695 2.429632 9.659004 8.986700 1.409795 1.404888 0.000000 4.972233 6.831084 2.977996 3.041568 2.137251 4.326197 1.106490 2.174431 2.739923 3.172148 4.078965 2.811830 5.226292 5.116805 5.105114 4.155690 5.112679 0.000000 4.950737 6.908458 3.823126 4.079867 2.119693 5.721493 1.110432 2.166261 2.775954 4.418016 4.099999 2.897088 6.686036 6.466019 5.147459 4.245114 5.183053 1.806702 0.000000 4.700304 8.560582 2.410256 4.209390 2.584658 4.944522 2.180700 1.101982 3.942202 3.776500 4.821574 4.817706 6.216721 5.289436 6.184560 6.184612 6.744589 3.093273 2.589408 0.000000 6.061967 9.070845 2.435743 2.610742 3.375452 4.127785 2.161155 1.103877 4.579734 2.788972 5.771086 5.012045 5.112092 4.949814 7.030196 6.420211 7.284952 2.559089 2.453687 1.816609 0.000000 4.984687 4.960598 5.134889 5.069727 2.772842 6.489072 2.575487 4.085971 2.185467 5.426617 3.436818 1.093209 7.259333 7.216543 3.924899 2.163075 3.414361 2.294731 2.403607 4.677098 4.493317 0.000000 9.400208 11.956425 4.501992 2.987371 7.182744 2.137067 6.220801 5.524138 8.103523 2.785807 9.152174 8.311333 1.104908 3.262761 10.234160 9.487583 10.366513 5.647232 6.918336 6.375847 5.100611 7.732774 0.000000 8.755322 10.674870 4.481375 2.884759 6.591516 2.131720 5.737365 5.462814 7.259894 2.737513 8.280946 7.301383 1.104054 3.314733 9.203416 8.328730 9.206056 4.925323 6.485312 6.453946 5.235118 6.753828 1.779455 0.000000 9.236780 11.788341 4.803161 4.132253 7.441655 2.113159 6.774252 6.219037 8.235135 3.357071 9.087881 8.523138 1.101137 2.576269 10.083820 9.577371 10.290420 6.128015 7.646716 7.048625 6.092432 8.118699 1.804894 1.805550 0.000000 8.006296 11.312000 4.000582 4.837941 6.768678 2.114294 6.466623 5.785296 7.632499 3.382113 8.228627 8.244335 2.578552 1.099799 9.290753 9.308215 9.771232 6.050803 7.487598 6.388165 5.979672 8.087052 3.331015 3.374440 2.125105 0.000000 6.217307 9.710948 2.738737 4.454122 5.141630 2.140640 5.078756 4.548121 5.973720 2.808711 6.478910 6.714374 3.315464 1.105437 7.564353 7.771394 8.134689 4.767600 6.162664 5.092414 5.018353 6.699498 4.157899 3.822045 3.365741 1.791898 0.000000 7.193126 11.142313 2.847402 4.474417 5.932555 2.145006 5.641468 4.652875 7.020933 2.851201 7.626510 7.823473 3.264176 1.106040 8.849683 9.025258 9.468501 5.516919 6.627125 5.043266 4.881052 7.690656 3.688509 4.157650 3.324938 1.793458 1.792373 0.000000 2.903402 2.930078 7.359340 9.040722 4.570189 9.185725 5.884801 6.971768 3.456269 8.504488 2.171952 3.924478 10.311364 9.102804 1.092673 3.449238 2.185924 6.110147 6.143797 6.948973 7.939997 5.017572 11.078422 10.053217 10.822364 9.880439 8.132369 9.441138 0.000000 5.721650 2.933106 7.351107 7.373925 4.663083 8.556752 4.959049 6.478303 3.452578 7.665896 3.909136 2.178979 9.238462 9.153696 3.446255 1.093287 2.175281 4.671584 4.774596 6.956087 6.972529 2.490444 9.838389 8.603277 9.980932 9.916062 8.477401 9.738160 4.351964 0.000000 C11H13Cl2NOS2 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 0 297.15979999999985 AuxInfo=1/0/N:13,14,16,12,7,8,15,17,11,9,10,2,1,6,5,4,3/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:30ClClSS1ONCCC3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s3s7;s5;s3s4s6;s1s9;s9;s6;s6;s11;s12;s2s15s16;s7;s7;s8;s8;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5380649 0.1176535 0.1092882 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= 10440 NPrTT= 49847 LenC2= 8434 LenP2D= 25177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.01D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 210 210 210 210 210 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2271.86643465977 -2271.89892550999 -0.032490850220 -2272.04387657098 -0.144951060993 -2272.01888776828 0.024988802707 -2272.09188215393 -0.072994385655 -2272.11024977141 -0.018367617475 -2272.11086709818 -0.000617326775 -2272.11095456406 -0.000087465884 -2272.11096586567 -0.000011301606 -2272.11105663037 -0.000090764699 -2272.11105601746 0.000000612906 -2272.11105678309 -0.000000765630 -2272.11105710698 -0.000000323884 -2272.11105715572 -0.000000048747 -2272.11105716105 -0.000000005325 -2272.11105716125 -0.000000000204 -2272.11105716130 -0.000000000050 -2272.11105716131 -0.000000000010 -2272.11105716 18 2.264677776944e+03 -8.576698243049e+03 2.438120190504e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 939524096 MDV= 598571756 LenX= 598571756 LenY= 598519331 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= 26106 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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=346788204. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.27D-14 1.08D-09 XBig12= 4.49D+02 9.70D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.27D-14 1.08D-09 XBig12= 1.53D+02 2.51D+00. 90 vectors produced by pass 2 Test12= 1.27D-14 1.08D-09 XBig12= 1.05D+00 1.12D-01. 90 vectors produced by pass 3 Test12= 1.27D-14 1.08D-09 XBig12= 9.60D-04 5.03D-03. 75 vectors produced by pass 4 Test12= 1.27D-14 1.08D-09 XBig12= 1.75D-07 3.25D-05. 12 vectors produced by pass 5 Test12= 1.27D-14 1.08D-09 XBig12= 1.36D-11 3.50D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.08D-09 XBig12= 2.66D-15 5.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 450 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.620 5.725 191.705 -1.536 13.947 136.554 348.870 9.822 428.384 -15.247 59.774 250.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1764.200S Thu Jan 4 15:05:32 2018 -100.70632 -100.70604 -88.10532 -88.04300 -18.80727 -14.06680 -10.00115 -9.98841 -9.97562 -9.97254 -9.97084 -9.94991 -9.94208 -9.94055 -9.93385 -9.93056 -9.92964 -9.18517 -9.18503 -7.70629 -7.64498 -7.01130 -7.01090 -6.99719 -6.99694 -6.99673 -6.99647 -5.72929 -5.72416 -5.71630 -5.66862 -5.66086 -5.65631 -0.98762 -0.90317 -0.82549 -0.79155 -0.76057 -0.75232 -0.71293 -0.69134 -0.68952 -0.66908 -0.64069 -0.62464 -0.58795 -0.55750 -0.54307 -0.50382 -0.50118 -0.45761 -0.45474 -0.44281 -0.43827 -0.43569 -0.42104 -0.42013 -0.39971 -0.39014 -0.38275 -0.38017 -0.37715 -0.36321 -0.36092 -0.35305 -0.34718 -0.34001 -0.32117 -0.31076 -0.30249 -0.29735 -0.28677 -0.27364 -0.26734 -0.26651 -0.23566 -0.22076 -0.20418 -0.19951 -0.18880 -0.05993 -0.05920 -0.04462 -0.03598 -0.01234 0.00000 0.00443 0.04995 0.05696 0.06768 0.08384 0.08415 0.09123 0.10171 0.11843 0.12177 0.12504 0.13170 0.14026 0.14638 0.14856 0.15584 0.16465 0.17064 0.17892 0.18107 0.19562 0.20690 0.20840 0.21600 0.23830 0.24947 0.25304 0.25958 0.27421 0.28038 0.28416 0.29826 0.30355 0.31259 0.31279 0.32352 0.32627 0.34106 0.34173 0.34641 0.35426 0.35768 0.36731 0.37030 0.38460 0.39096 0.39397 0.40452 0.40521 0.42412 0.43272 0.44296 0.44755 0.46484 0.49451 0.50559 0.51155 0.53619 0.54804 0.57221 0.57836 0.59013 0.59649 0.60333 0.61112 0.62925 0.63345 0.65748 0.67041 0.68128 0.69745 0.69906 0.70930 0.72732 0.72856 0.76132 0.78648 0.80647 0.81943 0.82840 0.84931 0.87440 0.87780 0.89476 0.91162 0.92621 0.96264 0.98077 0.99580 1.01714 1.02069 1.03858 1.04342 1.07485 1.07857 1.10411 1.10977 1.11310 1.13980 1.14740 1.16294 1.18548 1.20993 1.26649 1.28705 1.30360 1.40571 1.41799 1.78265 5.13104 5.13588 5.14965 5.19269 5.23653 5.29893 5.86824 5.87921 5.89840 5.90469 5.91122 5.91579 7.36663 7.47793 8.77011 8.85661 22.23561 22.38841 22.48352 22.49345 22.50568 22.54832 22.55450 22.61223 22.62040 22.66699 22.75612 31.46134 41.54976 191.60180 191.72958 217.66415 217.76720 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 Cl Cl S S 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 -0.021829 -0.055902 0.218435 -0.011758 -0.241097 -0.003745 -0.224274 -0.687889 0.491448 -0.435774 -0.294463 -0.313005 -0.600676 -0.614986 -0.198504 -0.224176 -0.105719 0.256738 0.223561 0.280310 0.284155 0.261869 0.263822 0.266295 0.204824 0.221431 0.264442 0.259530 0.280352 0.256584 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 Cl Cl S S O N C C C C C C C C C C C -0.021829 -0.055902 0.218435 -0.011758 -0.241097 -0.003745 0.256024 -0.123424 0.491448 -0.435774 -0.294463 -0.051136 0.134265 0.130417 0.081848 0.032408 -0.105719 0.00000 1.53278932e+00 -8.69453649e-02 5.58532003e-01 2.29620319e+02 5.72541633e+00 1.91704542e+02 -1.53638242e+00 1.39474228e+01 1.36553919e+02 -12.7702 -1.7207 -0.0019 0.0018 0.0023 3.2621 14.1757 19.2878 24.5925 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3066 18.6546 24.4551 45.7453 63.3417 78.8422 84.3631 100.0598 124.2505 144.8955 163.2252 174.1155 188.7725 227.0763 240.1500 274.1161 295.9433 318.7813 329.8627 364.5492 381.4066 384.5120 432.8311 440.2007 465.2747 514.5289 535.0046 547.3473 552.0134 634.0126 638.9792 689.6511 701.2472 776.4885 801.5631 842.4277 863.4907 869.0829 926.3542 946.9534 966.5878 993.8574 1030.8329 1044.2659 1083.4913 1087.5573 1090.7302 1120.1617 1138.8799 1148.8252 1181.7277 1231.6082 1247.5118 1249.8086 1256.1031 1303.2815 1354.6469 1365.1985 1373.1919 1390.9036 1396.5833 1423.5638 1442.6857 1457.5178 1464.3676 1467.3799 1474.5042 1474.9343 1501.9844 1569.2274 1595.8987 2960.5154 2979.3903 2990.1230 3023.3396 3042.0299 3059.3179 3073.7872 3111.5120 3112.2142 3124.3912 3162.6333 3181.1123 3183.6802 5.4600 8.6607 6.2593 5.1064 1.5363 1.9781 2.4133 4.2309 2.0735 7.3726 5.9404 6.5506 5.4114 3.5950 3.1701 6.6675 4.4196 3.5869 7.4161 5.0453 7.0485 5.3738 3.7742 3.2791 4.1382 5.6418 9.0588 4.0772 4.0795 6.1749 5.6667 5.1658 3.7458 4.5068 1.4890 4.8784 1.3869 3.1900 1.3482 4.8879 2.7367 2.0014 3.9833 1.6152 2.2792 2.7218 1.2362 1.3537 1.6638 1.3233 1.0978 2.0654 3.4489 1.4516 1.4820 1.2477 2.5096 1.8952 2.6810 4.7908 1.1225 1.1259 1.0416 1.6986 1.2072 1.0622 1.4054 1.0614 1.2713 7.7387 7.5546 1.0590 1.0350 1.0343 1.0627 1.1013 1.1012 1.1012 1.1020 1.1036 1.0986 1.0878 1.0956 1.0944 0.0006 0.0018 0.0022 0.0063 0.0036 0.0072 0.0101 0.0250 0.0189 0.0912 0.0932 0.1170 0.1136 0.1092 0.1077 0.2952 0.2281 0.2148 0.4754 0.3950 0.6041 0.4681 0.4166 0.3744 0.5278 0.8800 1.5277 0.7197 0.7324 1.4624 1.3632 1.4476 1.0853 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