Gaussian 09 GINC-KIMIK2033 CBGUSER 000290023 EM64L-G09RevD.01 12-Apr-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 176.14879999999994 0 1 AuxInfo=1/0/N:9,12,8,10,6,7,11,5,3,4,2,1/CRV:6.3,7.3,9.1,10.1/rA:24SOO1O1CCC3CCCC3CHHHHHHHHHHHH/rB:;;;;s1s5;s3s5;s7;s5;s1s8;s2s4s5;s2;s6;s6;s8;s8;s9;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14200.inp" -scrdir="/scratch/" chk=000290023.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 000290023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 5 5 6 6 7 8 8 8 9 9 9 10 10 12 12 12 6 10 11 12 7 11 6 7 9 11 13 14 8 10 15 16 17 18 19 20 21 22 23 24 1.812 1.8188 1.3733 1.455 1.2048 1.2083 1.5291 1.556 1.5293 1.5319 1.112 1.1049 1.512 1.5157 1.1134 1.1203 1.0973 1.0996 1.099 1.1068 1.1096 1.0951 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 6 6 6 7 7 9 1 1 1 5 5 13 3 3 5 7 7 7 10 10 15 5 5 5 17 17 18 1 1 1 8 8 20 2 2 4 2 2 2 22 22 23 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 10 12 7 9 11 9 11 11 5 13 14 13 14 14 5 8 8 10 15 16 15 16 16 17 18 19 18 19 19 8 20 21 20 21 21 4 5 5 22 23 24 23 24 24 101.1632 116.4569 108.1553 111.4995 109.2393 109.8099 109.8081 108.3184 107.888 107.2404 111.959 111.078 111.8745 106.7318 120.9239 122.5457 116.5252 112.4692 109.1841 108.6724 110.2647 111.2017 104.7413 111.6786 111.4731 111.165 107.9901 108.3 105.9934 110.1084 110.3027 106.6821 111.6684 111.1665 106.7486 122.24 109.3511 128.3714 110.26 108.6361 102.5565 110.8449 112.1455 112.0496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 6 12 12 11 11 11 7 7 7 9 9 9 11 11 11 6 6 9 9 11 11 6 6 6 7 7 7 11 11 11 6 6 7 7 9 9 3 3 3 5 5 5 7 7 7 15 15 15 16 16 16 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 10 10 10 11 11 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 5 13 14 8 20 21 4 5 22 23 24 1 13 14 1 13 14 1 13 14 3 8 3 8 3 8 17 18 19 17 18 19 17 18 19 2 4 2 4 2 4 10 15 16 10 15 16 1 20 21 1 20 21 1 20 21 -60.6611 179.6134 62.8611 55.4648 -68.2251 176.2038 -3.5529 178.5032 49.2287 -72.4245 168.8246 64.6999 -178.0311 -58.8735 -174.4699 -57.2009 61.9567 -54.7831 62.4858 -178.3565 115.0635 -64.1273 -6.8121 173.9972 -125.8127 54.9965 60.6677 -178.4337 -60.4126 -179.4745 -58.5758 59.4452 -59.5623 61.3363 179.3574 -54.9568 127.2614 -173.413 8.8053 66.6737 -111.108 -119.49 3.2444 116.9454 59.6865 -177.5791 -63.8781 -55.9338 66.9583 -173.9403 -178.0584 -55.1663 63.9351 66.21 -170.8979 -51.7965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 144 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 24 24 24 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= 5050 NPrTT= 25040 LenC2= 4839 LenP2D= 16519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.16D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00368 0.00448 0.00597 0.00701 0.00905 0.02046 0.02694 0.03334 0.04319 0.04666 0.04919 0.05192 0.05584 0.05612 0.05670 0.05732 0.05906 0.06277 0.07871 0.09089 0.09386 0.09995 0.10212 0.10574 0.10999 0.11378 0.11688 0.14087 0.15526 0.15950 0.15972 0.16006 0.16041 0.16296 0.16522 0.17437 0.20684 0.21783 0.24114 0.24527 0.25037 0.25705 0.26563 0.27409 0.28238 0.29215 0.30301 0.30458 0.31369 0.31734 0.32280 0.32526 0.32771 0.32943 0.33154 0.33734 0.33885 0.34043 0.34249 0.34277 0.34444 0.38710 0.48904 0.86996 1.00353 RFO step: Lambda=-7.64031122D-08. 1 2 0.00074092 0.00000036 0.00000030 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 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 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 3.56464 3.57136 2.62994 2.80479 2.37537 2.36601 2.94872 2.94805 2.93618 2.91204 2.08013 2.08700 2.88625 2.92671 2.08831 2.08726 2.08402 2.08400 2.08438 2.08622 2.08287 2.08360 2.08353 2.07617 1.67350 2.01950 1.89912 1.90904 1.92405 1.92799 1.90903 1.89471 1.97332 1.84468 1.89850 1.91638 1.91740 1.91177 2.10428 2.11999 2.05742 1.96271 1.87872 1.89910 1.91584 1.90827 1.89802 1.92181 1.93221 1.91821 1.90817 1.91268 1.87001 1.95231 1.89087 1.84215 1.94374 1.93260 1.89851 2.14515 1.93218 2.20451 1.92323 1.91697 1.82800 1.90915 1.94391 1.94140 -1.02194 -3.11869 1.11301 0.97611 -1.17294 3.07917 -0.03967 -3.12885 1.02216 -1.08223 3.11464 1.07379 3.12904 -1.05057 -3.10179 -1.04654 1.05703 -1.01970 1.03555 3.13912 2.06131 -1.02256 -0.03460 -3.11846 -2.11909 1.08023 1.03966 -3.13140 -1.06901 3.12960 -1.04147 1.02093 -1.06046 1.05166 3.11406 -0.88549 2.31071 -2.97298 0.22321 1.20530 -1.88169 -2.05599 0.05639 2.11041 1.02733 3.13971 -1.08945 -1.03961 1.07920 -3.08910 -3.13058 -1.01177 1.10311 1.07192 -3.09245 -0.97757 0.00000 -0.00002 0.00008 -0.00001 0.00008 -0.00006 0.00007 -0.00005 0.00000 -0.00004 0.00000 -0.00001 -0.00004 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00019 0.00021 -0.00014 0.00008 -0.00005 0.00020 -0.00005 -0.00015 -0.00019 0.00000 0.00000 -0.00006 0.00004 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00011 0.00002 -0.00024 -0.00004 -0.00011 -0.00001 0.00022 0.00019 -0.00006 -0.00001 0.00007 0.00000 -0.00001 0.00001 -0.00011 -0.00007 0.00019 0.00025 -0.00007 -0.00020 -0.00016 0.00002 0.00016 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00010 0.00009 -0.00004 -0.00013 -0.00011 0.00009 -0.00016 -0.00005 0.00021 0.00004 -0.00002 0.00001 0.00002 -0.00001 -0.00003 -0.00024 -0.00020 -0.00024 -0.00035 -0.00032 -0.00045 -0.00009 -0.00017 -0.00082 -0.00085 -0.00081 0.00029 0.00023 0.00024 0.00010 0.00005 0.00006 0.00024 0.00019 0.00019 0.00024 0.00001 0.00045 0.00022 0.00009 -0.00014 0.00047 0.00047 0.00046 0.00014 0.00014 0.00013 0.00051 0.00052 0.00050 -0.00084 -0.00090 -0.00061 -0.00067 -0.00084 -0.00091 -0.00068 -0.00077 -0.00073 -0.00045 -0.00054 -0.00050 0.00072 0.00082 0.00078 0.00076 0.00085 0.00081 0.00065 0.00075 0.00071 0.00003 0.00001 0.00010 0.00005 0.00007 -0.00003 0.00016 -0.00015 0.00007 -0.00007 0.00000 -0.00002 -0.00007 0.00003 -0.00001 0.00005 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00005 0.00003 0.00005 -0.00008 -0.00026 0.00018 -0.00008 0.00019 -0.00004 0.00004 0.00004 -0.00009 -0.00006 0.00011 0.00008 -0.00010 0.00001 0.00018 -0.00004 -0.00008 0.00001 -0.00005 -0.00003 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00005 0.00004 -0.00004 0.00004 0.00005 -0.00007 0.00004 0.00009 0.00008 0.00009 -0.00011 -0.00008 -0.00005 -0.00009 0.00002 -0.00015 -0.00004 -0.00009 -0.00011 0.00034 -0.00018 0.00095 0.00098 0.00095 0.00007 0.00004 0.00008 0.00027 0.00024 0.00028 0.00029 0.00026 0.00030 0.00005 0.00019 0.00001 0.00015 -0.00029 -0.00015 0.00023 0.00025 0.00025 0.00036 0.00038 0.00038 0.00049 0.00051 0.00050 0.00017 -0.00038 0.00031 -0.00023 0.00003 -0.00052 -0.00015 -0.00005 -0.00015 -0.00028 -0.00019 -0.00029 0.00017 0.00019 0.00024 0.00009 0.00012 0.00017 0.00016 0.00018 0.00023 -0.00011 -0.00018 0.00030 -0.00010 0.00015 -0.00008 0.00037 -0.00020 -0.00008 -0.00026 0.00000 -0.00002 -0.00013 0.00007 -0.00002 0.00006 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00006 0.00005 -0.00019 -0.00012 -0.00037 0.00017 0.00014 0.00038 -0.00009 0.00003 0.00012 -0.00009 -0.00007 0.00012 -0.00003 -0.00017 0.00020 0.00043 -0.00011 -0.00028 -0.00015 -0.00003 0.00012 -0.00003 0.00007 -0.00003 0.00000 0.00002 -0.00003 0.00011 0.00008 -0.00009 -0.00008 -0.00014 0.00013 -0.00010 -0.00012 0.00025 0.00013 0.00006 0.00009 -0.00009 -0.00009 -0.00009 -0.00033 -0.00018 -0.00039 -0.00039 -0.00042 -0.00056 0.00025 -0.00035 0.00013 0.00012 0.00014 0.00036 0.00027 0.00032 0.00037 0.00029 0.00034 0.00053 0.00045 0.00050 0.00029 0.00020 0.00046 0.00037 -0.00019 -0.00029 0.00070 0.00072 0.00071 0.00050 0.00052 0.00050 0.00100 0.00102 0.00101 -0.00067 -0.00128 -0.00030 -0.00091 -0.00081 -0.00142 -0.00083 -0.00082 -0.00088 -0.00073 -0.00072 -0.00078 0.00089 0.00101 0.00102 0.00085 0.00097 0.00098 0.00081 0.00093 0.00094 3.56453 3.57118 2.63024 2.80469 2.37552 2.36593 2.94909 2.94786 2.93610 2.91179 2.08013 2.08698 2.88612 2.92678 2.08829 2.08732 2.08401 2.08399 2.08436 2.08621 2.08285 2.08360 2.08352 2.07618 1.67356 2.01955 1.89893 1.90892 1.92368 1.92816 1.90917 1.89509 1.97322 1.84470 1.89861 1.91629 1.91733 1.91189 2.10426 2.11983 2.05762 1.96314 1.87861 1.89882 1.91569 1.90824 1.89814 1.92178 1.93228 1.91819 1.90817 1.91270 1.86998 1.95243 1.89095 1.84207 1.94365 1.93246 1.89864 2.14505 1.93206 2.20477 1.92336 1.91703 1.82810 1.90906 1.94382 1.94131 -1.02227 -3.11887 1.11262 0.97571 -1.17336 3.07860 -0.03942 -3.12920 1.02229 -1.08211 3.11478 1.07415 3.12931 -1.05025 -3.10142 -1.04625 1.05737 -1.01917 1.03600 3.13962 2.06161 -1.02236 -0.03414 -3.11810 -2.11928 1.07994 1.04036 -3.13068 -1.06830 3.13009 -1.04095 1.02143 -1.05946 1.05268 3.11506 -0.88616 2.30943 -2.97328 0.22231 1.20448 -1.88312 -2.05682 0.05557 2.10953 1.02660 3.13899 -1.09023 -1.03872 1.08021 -3.08808 -3.12973 -1.01080 1.10409 1.07273 -3.09153 -0.97664 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000017 0.002608 0.000741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.384639e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 5 5 5 5 6 6 7 8 8 8 9 9 9 10 10 12 12 12 6 10 11 12 7 11 6 7 9 11 13 14 8 10 15 16 17 18 19 20 21 22 23 24 1.8863 1.8899 1.3917 1.4842 1.257 1.252 1.5604 1.56 1.5538 1.541 1.1008 1.1044 1.5273 1.5487 1.1051 1.1045 1.1028 1.1028 1.103 1.104 1.1022 1.1026 1.1026 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 11 6 6 6 7 7 9 1 1 1 5 5 13 3 3 5 7 7 7 10 10 15 5 5 5 17 17 18 1 1 1 8 8 20 2 2 4 2 2 2 22 22 23 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 6 12 12 11 11 11 7 7 7 9 9 9 11 11 11 6 6 9 9 11 11 6 6 6 7 7 7 11 11 11 6 6 7 7 9 9 3 3 3 5 5 5 7 7 7 15 15 15 16 16 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 6 6 10 10 10 11 11 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 10 10 5 13 14 8 20 21 4 5 22 23 24 1 13 14 1 13 14 1 13 14 3 8 3 8 3 8 17 18 19 17 18 19 17 18 19 2 4 2 4 2 4 10 15 16 10 15 16 1 20 21 1 20 21 1 20 -58.5531 -178.6879 63.7711 55.9269 -67.2046 176.4232 -2.2728 -179.27 58.5654 -62.0074 178.4554 61.5239 179.281 -60.1932 -177.7195 -59.9623 60.5635 -58.4245 59.3326 179.8584 118.1045 -58.5882 -1.9822 -178.6749 -121.4148 61.8925 59.5682 -179.4161 -61.2497 179.3127 -59.6716 58.4949 -60.7599 60.2558 178.4223 -50.7347 132.3939 -170.3395 12.7891 69.0584 -107.8131 -117.7997 3.2308 120.9179 58.8615 179.8921 -62.4209 -59.5652 61.8336 -176.9926 -179.369 -57.9702 63.2036 61.4166 -177.1846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.14879999999994 AuxInfo=1/0/N:9,12,8,10,6,7,11,5,3,4,2,1/CRV:6.3,7.3,9.1,10.1/rA:24SOO1O1CCC3CCCC3CHHHHHHHHHHHH/rB:;;;;s1s5;s3s5;s7;s5;s1s8;s2s4s5;s2;s6;s6;s8;s8;s9;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.394425 0.000000 4.214223 4.648313 0.000000 3.576358 2.261960 3.764877 0.000000 2.706229 2.372158 2.408201 2.470794 0.000000 1.812044 2.796296 3.388581 3.521146 1.529071 0.000000 3.096433 3.729911 1.204824 2.862077 1.555970 2.498356 0.000000 2.738760 4.276761 2.387012 2.988425 2.609320 3.091479 1.512009 0.000000 4.109102 2.895887 2.727564 3.409942 1.529274 2.527989 2.524392 3.915552 0.000000 1.818817 4.563533 3.449371 3.849573 3.113547 2.804952 2.516962 1.515657 4.536546 0.000000 2.983199 1.373339 3.485384 1.208284 1.531933 2.495719 2.526530 3.038908 2.481560 3.634327 0.000000 4.344340 1.455048 5.868016 2.681865 3.734623 4.149099 4.926176 5.233759 4.240004 5.533395 2.404950 0.000000 2.390528 2.500924 4.330604 3.923780 2.190382 1.112050 3.486519 4.121890 2.774742 3.784347 2.775866 3.787892 0.000000 2.449797 3.830128 3.342574 4.464020 2.194907 1.104854 2.748316 3.441177 2.821340 3.034568 3.476851 5.219662 1.778987 0.000000 3.735932 5.329136 2.526956 3.828019 3.547974 4.084632 2.152224 1.113352 4.672851 2.169262 4.036061 6.251109 5.154647 4.250137 0.000000 3.008569 3.972532 3.078846 2.268567 2.888871 3.559276 2.150770 1.120281 4.222564 2.186410 2.716343 4.662732 4.434353 4.172496 1.768990 0.000000 4.431373 2.594968 3.818743 3.787069 2.186866 2.804898 3.496990 4.771018 1.097264 5.223095 2.736731 3.862515 2.596647 3.200802 5.628113 4.970638 0.000000 4.890624 3.326207 2.712092 3.361210 2.186068 3.491782 2.770435 4.171229 1.099586 5.092974 2.749244 4.466925 3.798612 3.823151 4.783539 4.337318 1.777178 0.000000 4.488786 3.891138 2.639819 4.367570 2.181794 2.795915 2.772573 4.230275 1.099034 4.742629 3.455812 5.282128 3.129940 2.640207 4.848277 4.776762 1.780216 1.755820 0.000000 2.435154 5.312159 3.505331 4.779643 3.568387 3.064310 2.854140 2.181953 4.801699 1.106769 4.426431 6.415131 4.072877 2.881009 2.501467 3.113959 5.533217 5.427198 4.753022 0.000000 2.387075 5.234110 4.391341 4.341530 4.096670 3.775223 3.481311 2.177863 5.568944 1.109646 4.342860 5.996947 4.654143 4.065966 2.551632 2.492808 6.221071 6.072818 5.836122 1.778784 0.000000 5.051306 2.102368 5.908527 2.520327 4.065687 4.807864 5.078417 5.413970 4.439560 5.976387 2.626950 1.095099 4.596971 5.856310 6.329790 4.720212 4.165321 4.393650 5.532940 6.896694 6.424640 0.000000 4.046926 2.081725 6.213296 2.847407 4.114468 4.315678 5.151759 5.147658 4.926602 5.264733 2.767318 1.094714 4.031841 5.416434 6.164049 4.491260 4.667919 5.232750 5.924785 6.219233 5.543555 1.803002 0.000000 4.971399 2.001996 6.608598 3.713535 4.364536 4.600446 5.715254 6.150267 4.624875 6.343381 3.247061 1.094657 3.990157 5.608417 7.197051 5.672553 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0.86721 0.88467 0.89763 0.92146 0.94586 0.97003 0.99509 1.04069 1.05517 1.05805 1.08377 1.08627 1.10497 1.12409 1.13704 1.15082 1.16284 1.18040 1.24146 1.28484 1.35616 1.38256 1.63273 1.69573 1.76600 5.14898 5.18828 5.24455 7.47326 22.39194 22.48837 22.50940 22.57411 22.58727 22.61542 22.65874 22.68911 41.50881 41.52428 41.56822 191.72815 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.08055 -18.81065 -18.76998 -18.76805 -10.03622 -9.99576 -9.95260 -9.94198 -9.93757 -9.93592 -9.90723 -9.89232 -7.68452 -5.70766 -5.70241 -5.69317 -1.03947 -0.99499 -0.95703 -0.79832 -0.74123 -0.69006 -0.67017 -0.63185 -0.58085 -0.55124 -0.53360 -0.48931 -0.45224 -0.44481 -0.43083 -0.42321 -0.40881 -0.40643 -0.39736 -0.39387 -0.38383 -0.36486 -0.35716 -0.34947 -0.34329 -0.33576 -0.32272 -0.31485 -0.30359 -0.27066 -0.26584 -0.23797 -0.20881 -0.19929 -0.06753 -0.04636 0.02183 0.03099 0.05003 0.09031 0.09897 0.10407 0.11325 0.12249 0.12708 0.13107 0.14385 0.15698 0.16222 0.16993 0.17104 0.17212 0.18613 0.19237 0.19391 0.20432 0.22520 0.23390 0.23683 0.24105 0.25856 0.27129 0.28092 0.29059 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74101 1.22740 0.97712 1.00832 1.06882 0.84386 1.79804 1.79875 1.80073 0.21081 0.21116 0.21047 0.69789 0.70113 0.73110 0.51817 0.60944 0.60226 1.13233 0.85933 0.94636 0.88424 1.02416 1.21922 1.20203 0.18156 0.42000 0.39332 1.13246 0.85919 0.97749 0.83489 1.19551 1.09144 1.11685 0.34542 0.21901 0.36403 1.13244 0.85922 0.97248 0.83594 1.27365 1.06008 1.08271 0.42326 0.37018 0.18721 1.17430 0.81381 0.72572 0.52506 0.85829 0.88701 0.86996 0.03488 -0.03776 0.03760 1.17426 0.81412 0.71186 0.82401 0.95529 0.83324 0.88770 0.32731 0.11439 0.15254 1.17461 0.81375 0.79108 0.33355 0.84265 0.85055 0.77768 0.09529 0.04269 0.10312 1.17421 0.81414 0.72084 0.65177 0.93647 0.87054 0.89529 0.23555 0.04971 0.15464 1.17420 0.81427 0.72339 0.71934 0.93228 0.88613 0.90975 0.22034 0.15318 0.22078 1.17426 0.81423 0.71676 0.77250 0.86795 0.89314 0.91535 0.15027 0.15515 0.24387 1.17456 0.81383 0.80050 0.23451 0.83848 0.74138 0.88614 0.05467 0.15896 0.06200 1.17433 0.81430 0.75357 0.66784 0.78904 0.95386 0.90565 0.11909 0.18092 0.14810 0.50124 0.19878 0.50858 0.21373 0.50575 0.25198 0.49526 0.21193 0.51053 0.25267 0.50953 0.24943 0.50950 0.25135 0.50909 0.22424 0.50618 0.21917 0.51186 0.24307 0.51363 0.24207 0.51529 0.25207 1.4097 1.5695 -0.8883 2.2890 -68.9937 -87.0319 -78.2504 -4.1273 -1.7971 3.3369 9.0983 -8.9399 -0.1584 -4.1273 -1.7971 3.3369 44.0559 -45.8610 10.8302 22.9004 10.2236 18.2676 -2.8209 -13.6964 16.3219 -1.7332 -1222.8015 -931.2338 -505.5788 4.4554 -0.1330 -12.9202 1.3497 -21.9509 -15.7206 -384.3578 -300.1137 -227.8400 1.1219 -15.7771 8.5263 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.14879999999994 AuxInfo=1/0/N:9,12,8,10,6,7,11,5,3,4,2,1/CRV:6.3,7.3,9.1,10.1/rA:24SOO1O1CCC3CCCC3CHHHHHHHHHHHH/rB:;;;;s1s5;s3s5;s7;s5;s1s8;s2s4s5;s2;s6;s6;s8;s8;s9;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.577992 0.000000 4.419019 4.713334 0.000000 3.927407 2.323312 3.724116 0.000000 2.880830 2.414126 2.451163 2.495430 0.000000 1.886328 2.836416 3.487461 3.621875 1.560397 0.000000 3.256115 3.760833 1.256989 2.850954 1.560042 2.537414 0.000000 2.854794 4.356601 2.432513 3.134158 2.644809 3.104827 1.527339 0.000000 4.262401 2.980315 2.768175 3.436275 1.553758 2.541272 2.557914 3.976140 0.000000 1.889883 4.690367 3.511470 4.111955 3.165832 2.803719 2.557024 1.548746 4.568779 0.000000 3.239987 1.391703 3.503156 1.252037 1.540987 2.544247 2.530567 3.137880 2.512556 3.799874 0.000000 4.601411 1.484230 5.916115 2.731227 3.792054 4.241676 4.960879 5.347172 4.325857 5.740143 2.435548 0.000000 2.427572 2.501282 4.407106 3.983948 2.193209 1.100757 3.499642 4.118781 2.774553 3.780802 2.778227 3.853283 0.000000 2.473656 3.864342 3.427273 4.532490 2.196667 1.104393 2.771553 3.420602 2.781901 2.970154 3.502474 5.305251 1.801223 0.000000 3.834426 5.392066 2.519207 3.934390 3.554207 4.082782 2.139413 1.105086 4.696466 2.185777 4.107303 6.346493 5.137638 4.210793 0.000000 3.044348 4.033529 3.137563 2.470802 2.913345 3.517498 2.154218 1.104531 4.319240 2.179769 2.820242 4.760462 4.372279 4.106049 1.796063 0.000000 4.537280 2.671351 3.862840 3.823843 2.192887 2.775095 3.518255 4.816745 1.102818 5.233543 2.757093 3.953923 2.552169 3.126940 5.643515 5.048359 0.000000 5.075039 3.394768 2.725112 3.346028 2.200483 3.510921 2.806003 4.262800 1.102804 5.161216 2.761907 4.519630 3.792248 3.793359 4.840875 4.493293 1.799313 0.000000 4.570467 3.974076 2.674562 4.380032 2.190386 2.786041 2.784239 4.229306 1.103006 4.684421 3.477630 5.374652 3.136176 2.570522 4.806998 4.811986 1.802349 1.774800 0.000000 2.470491 5.362194 3.513607 4.956896 3.535705 3.000535 2.846464 2.205292 4.710091 1.103978 4.506851 6.552782 4.010581 2.744505 2.531588 3.106562 5.415856 5.370981 4.563987 0.000000 2.429646 5.408174 4.430472 4.677405 4.163124 3.779397 3.510417 2.195888 5.620368 1.102206 4.555584 6.276949 4.663957 3.996112 2.554603 2.501764 6.258574 6.166975 5.780855 1.793587 0.000000 5.417701 2.132706 5.975553 2.681138 4.136696 4.911083 5.173088 5.667669 4.464789 6.315384 2.717254 1.102595 4.629032 5.930850 6.570123 5.028151 4.158957 4.387021 5.562884 7.132292 6.874217 0.000000 4.381575 2.128160 6.179383 2.750527 4.153264 4.484126 5.113521 5.177199 4.998516 5.485338 2.736586 1.102556 4.226534 5.586863 6.160872 4.442845 4.778764 5.223748 6.012080 6.409802 5.841351 1.799551 0.000000 5.099083 2.059032 6.738797 3.794841 4.470915 4.674833 5.793596 6.240009 4.826442 6.467068 3.312057 1.098660 4.042648 5.694116 7.278437 5.729020 4.224144 5.121636 5.823491 7.214745 7.017414 1.818213 1.816622 0.000000 1.0238046 0.7321778 0.5848750 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= 151 151 151 151 151 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25040 LenC2= 4813 LenP2D= 16357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.23D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -934.729124246808 -934.677698051415 0.051426195394 -934.920777948761 -0.243079897346 -934.885624156776 0.035153791985 -934.993103511397 -0.107479354621 -935.010182989218 -0.017079477821 -935.011069167725 -0.000886178507 -935.011190597665 -0.000121429940 -935.011196732989 -0.000006135323 -935.011345506957 -0.000148773968 -935.011345970284 -0.000000463328 -935.011345948923 0.000000021362 -935.011346048358 -0.000000099435 -935.011346063657 -0.000000015299 -935.011346064844 -0.000000001187 -935.011346064946 -0.000000000101 -935.011346064925 0.000000000020 -935.011346064941 -0.000000000016 -935.011346065 18 9.322540618570e+02 -3.961106494322e+03 1.214204128716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.54609350e-01 6.17477089e-01 -3.49476001e-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 16 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011953586 0.049707849 -0.002841830 0.000708428 0.000135319 -0.017766081 -0.035631895 -0.069637528 -0.014371640 -0.003715803 -0.010762727 0.066299932 0.001177204 -0.013446522 0.000837272 0.005151749 -0.006805663 -0.019297550 0.033619173 0.057140200 0.015351484 -0.007325236 -0.009633091 0.028446221 0.002824360 -0.010239397 -0.006787067 -0.019386953 0.004101072 0.004291380 -0.002544216 0.005921701 -0.051270154 0.005830244 0.001094023 -0.003654096 -0.003985744 -0.000982276 0.006125522 -0.002163973 -0.001374998 0.001884276 0.001788544 -0.000783992 -0.005763016 -0.003304726 0.001377760 -0.009920157 0.002986242 0.003250757 -0.000888235 0.000166554 -0.001857307 0.002526925 -0.003353963 0.000244945 -0.001475049 0.001266806 -0.001059464 -0.000199730 0.003161336 -0.002192997 -0.002992512 0.002811070 -0.001461392 0.004447028 0.001902132 0.004553546 0.004430920 0.006065081 0.002710183 0.002586158 0.069637528 0.018142869 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -935.028856740213 -935.028878558838 -0.000021818624 -935.028878400754 0.000000158084 -935.028878674262 -0.000000273508 -935.028878717793 -0.000000043531 -935.028878726380 -0.000000008587 -935.028878726583 -0.000000000203 -935.028878726583 0.000000000000 -935.028878726574 0.000000000008 -935.028878727 9 9.314220565790e+02 -3.917381469606e+03 1.192883838340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.085802 -18.819433 -18.772823 -18.768522 -10.041763 -10.001048 -9.958947 -9.952635 -9.942435 -9.940970 -9.914312 -9.899659 -7.686756 -5.709896 -5.705713 -5.695542 -1.021472 -0.964999 -0.942754 -0.782199 -0.732898 -0.683276 -0.667442 -0.628711 -0.581968 -0.553462 -0.535014 -0.485059 -0.447405 -0.437981 -0.427231 -0.419214 -0.408761 -0.403042 -0.395655 -0.389812 -0.378244 -0.360614 -0.353248 -0.344942 -0.341393 -0.334112 -0.319876 -0.314682 -0.303076 -0.278076 -0.268372 -0.238636 -0.210032 -0.201291 -0.079183 -0.059929 -0.004111 0.016460 0.033228 0.082594 0.093047 0.099221 0.109004 0.117166 0.124185 0.131526 0.141206 0.149706 0.158588 0.164031 0.165397 0.171351 0.179755 0.186634 0.188422 0.201882 0.216303 0.226620 0.230476 0.241128 0.253246 0.266874 0.281410 0.283762 0.292153 0.302397 0.313689 0.327051 0.330683 0.353568 0.366298 0.377883 0.384580 0.396504 0.431406 0.440106 0.458143 0.483730 0.487078 0.503650 0.512192 0.523737 0.544023 0.556279 0.608141 0.628561 0.639739 0.669981 0.689234 0.729052 0.736619 0.763952 0.767153 0.805836 0.839840 0.853507 0.878750 0.883581 0.911897 0.939993 0.965216 0.997789 1.024481 1.045406 1.052658 1.073353 1.082053 1.110022 1.116371 1.133366 1.152330 1.158835 1.186048 1.229863 1.263110 1.345397 1.367131 1.632047 1.676051 1.750168 5.143262 5.168610 5.219208 7.426809 22.375198 22.475976 22.498737 22.562082 22.582047 22.608462 22.643562 22.674249 41.496787 41.517778 41.556445 191.668094 121.096204 29.115773 29.116709 29.116777 15.956561 15.956357 15.958480 15.956849 15.956717 15.957846 15.955261 15.956152 18.392800 17.453601 17.459785 17.473292 2.486830 2.636554 2.826393 1.534434 1.516620 1.799053 1.671380 1.458931 1.511472 1.855046 1.645430 1.611298 1.264541 1.289305 1.747469 1.724650 1.375537 1.419864 1.337153 1.399387 1.243374 1.430762 1.540176 1.427980 1.388312 1.603258 1.684626 1.911087 1.788349 1.795429 2.304593 2.408578 2.314975 1.879020 2.122334 2.304369 1.949100 2.154916 1.992862 1.359667 1.277872 1.215986 1.208181 1.297767 1.392140 1.442406 1.742529 1.413858 1.219809 1.181210 1.347680 1.376575 1.247615 1.427128 1.377937 1.384171 1.496772 1.580455 1.473446 1.303762 1.704912 1.401319 1.667192 1.469975 1.736556 1.912480 1.805497 2.010311 1.916756 1.787465 2.277672 1.815698 2.132652 1.771344 1.859849 2.256001 2.432042 2.128898 2.738707 2.779693 2.249230 2.246391 2.289174 2.456329 2.464844 2.360326 2.538651 2.421149 2.516695 2.623033 2.335510 2.566738 2.546410 2.634339 2.848719 2.811278 2.951737 2.715930 2.934336 3.112835 3.004494 2.934739 3.124381 2.747242 2.697425 2.694637 2.691209 2.599275 2.785842 2.767429 2.712820 2.750183 2.767164 2.801962 2.964158 2.994469 3.164716 5.107825 5.112022 5.451421 13.888490 13.848909 13.876832 29.729813 57.406715 57.405431 57.391763 57.399892 57.403805 57.393900 57.382620 57.391571 105.849072 105.845337 105.838917 495.211269 9.314220565789D+02 PT1509.200S 2018-04-12T20:17:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O C C C C C C C C H H H H H H H H H H H H 0.243519 -0.262558 -0.136303 -0.197169 0.111120 -0.794715 0.175031 -0.503153 -0.753646 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2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74106 1.22733 0.97799 1.00814 1.07493 0.86441 1.79740 1.79541 1.80212 0.21127 0.21190 0.21058 0.68403 0.65447 0.74378 0.54694 0.57306 0.68065 1.13240 0.85928 0.95028 0.89661 1.01304 1.21552 1.18845 0.19561 0.42207 0.39703 1.13256 0.85912 0.98022 0.86177 1.18400 1.07325 1.10507 0.36698 0.23651 0.38056 1.13253 0.85914 0.97642 0.85717 1.27022 1.05381 1.05294 0.43452 0.38102 0.20874 1.17436 0.81383 0.72532 0.55222 0.84822 0.87589 0.86415 0.03765 -0.05030 0.03263 1.17435 0.81412 0.71238 0.83192 0.95153 0.80640 0.87508 0.29360 0.11775 0.17943 1.17471 0.81378 0.79290 0.37097 0.82466 0.84342 0.75387 0.09502 0.03117 0.11584 1.17424 0.81415 0.72432 0.65111 0.93235 0.86565 0.89015 0.22362 0.05924 0.14349 1.17424 0.81427 0.72443 0.72254 0.93024 0.87920 0.90005 0.21237 0.14889 0.20849 1.17435 0.81423 0.71636 0.78487 0.84808 0.87741 0.90679 0.16255 0.15948 0.22957 1.17467 0.81385 0.80284 0.26397 0.82725 0.72865 0.86678 0.06401 0.16630 0.05086 1.17437 0.81432 0.75221 0.67568 0.77455 0.95911 0.89448 0.11533 0.18998 0.15121 0.50634 0.20432 0.50886 0.22187 0.50728 0.24893 0.50304 0.21401 0.50851 0.26237 0.50716 0.24781 0.50770 0.25528 0.50989 0.22628 0.50955 0.22226 0.50941 0.24578 0.50947 0.24248 0.51293 0.25215 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 S O O O C C C C C C C C H H H H H H H H H H H H 0.194534 -0.270291 -0.180033 -0.226523 0.126016 -0.756572 0.183664 -0.478309 -0.714734 -0.673675 0.240846 -0.501235 0.289344 0.269267 0.243782 0.282947 0.229125 0.245026 0.237019 0.263829 0.268185 0.244814 0.248051 0.234922 0.00000 6.08621519e-01 6.94350892e-01 -4.33121624e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5470 1.7649 -1.1009 2.5923 -67.4430 -87.9893 -79.0240 -3.7178 -1.5720 4.7841 10.7091 -9.8372 -0.8719 -3.7178 -1.5720 4.7841 48.9938 -48.1709 10.6624 24.5191 9.8800 18.9206 -2.7559 -14.6226 14.4658 -2.6288 -1258.7076 -996.9119 -522.5577 31.1308 -0.6389 3.0460 25.4305 -31.1556 9.9198 -404.2022 -315.6184 -242.8683 12.9942 -17.9593 19.7126 0 -935.0288787 4.495E-9 3.732E-5 7.9619352,-7.3136879,-0.6482473,-2.7641171,-1.1687141,3.5568693 C01 [X(C8H12O3S1)] 0.6086215 0.6943509 -0.4331216 @ -0.000012621 -0.000017173 0.000024281 0.000056988 0.000059551 -0.000020783 -0.000041470 -0.000075885 -0.000017323 -0.000000714 0.000031030 -0.000053859 0.000009110 -0.000091004 0.000080581 -0.000015909 0.000081760 -0.000054769 0.000102905 0.000106442 0.000019363 -0.000022785 -0.000047700 -0.000051735 0.000000131 0.000019759 -0.000026071 -0.000008043 0.000024994 0.000010949 -0.000093869 -0.000086270 0.000063694 -0.000028823 -0.000013330 -0.000011717 0.000005353 0.000009904 0.000014983 0.000003513 0.000007171 0.000011196 0.000000433 -0.000019799 -0.000015074 0.000011677 -0.000016896 0.000010811 0.000005468 0.000017545 -0.000004694 0.000003154 0.000004446 -0.000022846 0.000006539 0.000015382 -0.000012762 -0.000002213 -0.000008859 0.000005855 0.000008277 -0.000016641 0.000013625 0.000005344 0.000007273 0.000006850 0.000003154 -0.000004058 0.000014444 0.000004402 0.000012358 0.000014999 176.14879999999994 AuxInfo=1/0/N:9,12,8,10,6,7,11,5,3,4,2,1/CRV:6.3,7.3,9.1,10.1/rA:24SOO1O1CCC3CCCC3CHHHHHHHHHHHH/rB:;;;;s1s5;s3s5;s7;s5;s1s8;s2s4s5;s2;s6;s6;s8;s8;s9;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000290023 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H12O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.14879999999994 0 1 AuxInfo=1/0/N:9,12,8,10,6,7,11,5,3,4,2,1/CRV:6.3,7.3,9.1,10.1/rA:24SOO1O1CCC3CCCC3CHHHHHHHHHHHH/rB:;;;;s1s5;s3s5;s7;s5;s1s8;s2s4s5;s2;s6;s6;s8;s8;s9;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14865.inp" -scrdir="/scratch/" chk=000290023-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 000290023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000244 0.000066 0.022328 0.006802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.107351e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 858.0467196919 152 348 152 50 50 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 24 24 24 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 0 176.14879999999994 AuxInfo=1/0/N:9,12,8,10,6,7,11,5,3,4,2,1/CRV:6.3,7.3,9.1,10.1/rA:24SOO1O1CCC3CCCC3CHHHHHHHHHHHH/rB:;;;;s1s5;s3s5;s7;s5;s1s8;s2s4s5;s2;s6;s6;s8;s8;s9;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.577993 0.000000 4.419020 4.713333 0.000000 3.927407 2.323312 3.724116 0.000000 2.880830 2.414126 2.451163 2.495430 0.000000 1.886328 2.836415 3.487461 3.621873 1.560397 0.000000 3.256116 3.760832 1.256990 2.850953 1.560041 2.537414 0.000000 2.854793 4.356600 2.432514 3.134158 2.644809 3.104827 1.527339 0.000000 4.262401 2.980314 2.768175 3.436274 1.553758 2.541272 2.557914 3.976140 0.000000 1.889883 4.690367 3.511470 4.111955 3.165832 2.803719 2.557024 1.548745 4.568779 0.000000 3.239988 1.391703 3.503156 1.252036 1.540988 2.544247 2.530567 3.137881 2.512555 3.799875 0.000000 4.601411 1.484230 5.916114 2.731226 3.792054 4.241675 4.960878 5.347171 4.325856 5.740143 2.435547 0.000000 2.427573 2.501282 4.407107 3.983948 2.193209 1.100758 3.499643 4.118781 2.774553 3.780802 2.778228 3.853282 0.000000 2.473656 3.864342 3.427274 4.532490 2.196666 1.104394 2.771554 3.420602 2.781901 2.970154 3.502474 5.305251 1.801223 0.000000 3.834426 5.392065 2.519206 3.934390 3.554207 4.082782 2.139412 1.105086 4.696465 2.185777 4.107303 6.346492 5.137638 4.210792 0.000000 3.044348 4.033529 3.137563 2.470801 2.913345 3.517497 2.154218 1.104531 4.319240 2.179768 2.820242 4.760462 4.372279 4.106049 1.796062 0.000000 4.537280 2.671351 3.862839 3.823843 2.192887 2.775094 3.518254 4.816744 1.102818 5.233543 2.757093 3.953923 2.552168 3.126940 5.643515 5.048358 0.000000 5.075039 3.394768 2.725112 3.346028 2.200484 3.510922 2.806003 4.262800 1.102805 5.161216 2.761907 4.519630 3.792248 3.793359 4.840875 4.493292 1.799314 0.000000 4.570467 3.974075 2.674562 4.380032 2.190385 2.786040 2.784239 4.229306 1.103007 4.684421 3.477630 5.374652 3.136176 2.570522 4.806997 4.811985 1.802349 1.774801 0.000000 2.470491 5.362193 3.513608 4.956895 3.535705 3.000535 2.846464 2.205292 4.710090 1.103978 4.506852 6.552782 4.010582 2.744505 2.531587 3.106561 5.415856 5.370981 4.563987 0.000000 2.429646 5.408174 4.430473 4.677405 4.163125 3.779398 3.510418 2.195888 5.620368 1.102206 4.555584 6.276949 4.663958 3.996112 2.554604 2.501764 6.258575 6.166976 5.780855 1.793587 0.000000 5.417701 2.132706 5.975553 2.681138 4.136696 4.911082 5.173087 5.667669 4.464788 6.315384 2.717253 1.102595 4.629032 5.930850 6.570122 5.028151 4.158957 4.387021 5.562884 7.132292 6.874217 0.000000 4.381576 2.128161 6.179383 2.750527 4.153265 4.484126 5.113521 5.177199 4.998515 5.485338 2.736586 1.102556 4.226534 5.586864 6.160872 4.442845 4.778764 5.223749 6.012080 6.409802 5.841352 1.799550 0.000000 5.099083 2.059032 6.738797 3.794841 4.470915 4.674833 5.793595 6.240009 4.826441 6.467068 3.312056 1.098660 4.042648 5.694116 7.278436 5.729020 4.224144 5.121637 5.823491 7.214745 7.017414 1.818212 1.816621 0.000000 C8H12O3S 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 0 176.14879999999994 AuxInfo=1/0/N:9,12,8,10,6,7,11,5,3,4,2,1/CRV:6.3,7.3,9.1,10.1/rA:24SOO1O1CCC3CCCC3CHHHHHHHHHHHH/rB:;;;;s1s5;s3s5;s7;s5;s1s8;s2s4s5;s2;s6;s6;s8;s8;s9;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0238046 0.7321779 0.5848750 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= 5050 NPrTT= 25040 LenC2= 4813 LenP2D= 16357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.23D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -934.741933346573 -934.617126131250 0.124807215324 -934.919698203293 -0.302572072043 -934.860874327356 0.058823875937 -934.997823717299 -0.136949389943 -935.027440157743 -0.029616440445 -935.028574074731 -0.001133916988 -935.028782269286 -0.000208194555 -935.028788555168 -0.000006285882 -935.028890244642 -0.000101689475 -935.028890350496 -0.000000105854 -935.028890511594 -0.000000161097 -935.028890587998 -0.000000076404 -935.028890626718 -0.000000038719 -935.028890629365 -0.000000002648 -935.028890629414 -0.000000000049 -935.028890629415 -0.000000000001 -935.028890629443 -0.000000000028 -935.028890629 18 9.314220129469e+02 -3.917381354889e+03 1.192883731620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408889. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.80D-15 1.33D-09 XBig12= 1.43D+02 3.83D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.80D-15 1.33D-09 XBig12= 7.17D+01 3.38D+00. 72 vectors produced by pass 2 Test12= 6.80D-15 1.33D-09 XBig12= 1.22D-01 3.19D-02. 72 vectors produced by pass 3 Test12= 6.80D-15 1.33D-09 XBig12= 6.91D-05 7.69D-04. 47 vectors produced by pass 4 Test12= 6.80D-15 1.33D-09 XBig12= 4.20D-09 6.40D-06. 3 vectors produced by pass 5 Test12= 6.80D-15 1.33D-09 XBig12= 2.63D-13 5.83D-08. 2 vectors produced by pass 6 Test12= 6.80D-15 1.33D-09 XBig12= 2.27D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 340 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.754 -4.354 109.160 9.599 3.035 95.499 175.548 -21.240 199.935 24.716 0.085 182.313 (Enter /mnt/data/applications/G09/g09/l716.exe) PT970.600S 2018-04-12T20:21:28.000+02:00 -88.08581 -18.81942 -18.77282 -18.76853 -10.04175 -10.00105 -9.95894 -9.95263 -9.94244 -9.94098 -9.91432 -9.89966 -7.68677 -5.70991 -5.70572 -5.69555 -1.02147 -0.96500 -0.94275 -0.78220 -0.73290 -0.68328 -0.66744 -0.62871 -0.58197 -0.55347 -0.53501 -0.48506 -0.44741 -0.43798 -0.42723 -0.41922 -0.40876 -0.40304 -0.39566 -0.38981 -0.37824 -0.36062 -0.35325 -0.34494 -0.34139 -0.33411 -0.31988 -0.31468 -0.30308 -0.27808 -0.26837 -0.23863 -0.21004 -0.20130 -0.07918 -0.05992 -0.00411 0.01645 0.03323 0.08261 0.09304 0.09922 0.10900 0.11717 0.12419 0.13152 0.14121 0.14970 0.15858 0.16403 0.16539 0.17135 0.17976 0.18663 0.18842 0.20188 0.21630 0.22661 0.23048 0.24113 0.25325 0.26687 0.28141 0.28377 0.29215 0.30240 0.31369 0.32705 0.33068 0.35353 0.36631 0.37789 0.38458 0.39651 0.43139 0.44012 0.45816 0.48376 0.48708 0.50364 0.51220 0.52375 0.54402 0.55628 0.60815 0.62855 0.63973 0.66998 0.68923 0.72906 0.73662 0.76395 0.76718 0.80583 0.83985 0.85351 0.87875 0.88357 0.91190 0.93999 0.96521 0.99778 1.02449 1.04541 1.05266 1.07336 1.08206 1.11002 1.11637 1.13337 1.15232 1.15883 1.18605 1.22985 1.26311 1.34539 1.36713 1.63205 1.67605 1.75019 5.14325 5.16860 5.21920 7.42680 22.37520 22.47598 22.49874 22.56208 22.58204 22.60846 22.64356 22.67425 41.49680 41.51777 41.55645 191.66808 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 S O O O C C C C C C C C H H H H H H H H H H H H 0.194482 -0.270320 -0.180024 -0.226567 0.126042 -0.756647 0.183619 -0.478383 -0.714762 -0.673674 0.241045 -0.501257 0.289353 0.269299 0.243802 0.282976 0.229130 0.245032 0.237017 0.263848 0.268200 0.244806 0.248060 0.234923 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O C C C C C C C C 0.194482 -0.270320 -0.180024 -0.226567 0.126042 -0.197995 0.183619 0.048395 -0.003582 -0.141627 0.241045 0.226532 0.00000 5.55238681e-01 -7.14970963e-01 4.69607440e-01 1.13754465e+02 -4.35372730e+00 1.09160298e+02 9.59873439e+00 3.03479096e+00 9.54993615e+01 -10.5410 -0.0024 -0.0020 -0.0015 13.6887 16.1770 54.3770 73.3603 84.9369 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.2721 73.3450 84.7206 104.6984 134.9179 153.5754 187.6139 214.9337 246.0323 270.5153 273.1082 313.8894 324.7248 362.8756 387.7478 452.4604 507.6819 569.5143 633.2518 683.3999 703.9162 710.7798 730.8031 785.0868 823.0477 903.3055 927.9886 953.1407 983.0684 992.5342 1060.7789 1083.4303 1113.3536 1114.7131 1131.1733 1146.6806 1155.6229 1159.5695 1223.7232 1262.2094 1274.0382 1290.9539 1310.6051 1384.2593 1420.3424 1429.9614 1447.3737 1451.4131 1453.1132 1460.0159 1463.3959 1472.2317 1624.0893 1628.1816 3003.5270 3008.2679 3011.5036 3020.0369 3023.5639 3080.5706 3101.2011 3105.1832 3111.7460 3112.6878 3115.3691 3153.0872 5.1825 4.8942 5.3941 1.2053 3.6994 3.2817 1.0356 3.2516 3.6322 2.9940 2.5483 4.7130 3.7462 5.4891 5.5235 3.6800 3.6240 4.4421 4.5134 5.7827 4.3529 4.0048 4.1483 3.5252 1.7660 2.4437 2.0707 2.4892 2.3585 1.9231 3.3314 2.4257 1.2804 1.3837 1.8822 1.7246 1.7842 1.9086 1.4038 1.4252 1.7065 1.4040 1.4754 1.1776 1.1546 1.1061 1.0848 1.0865 1.0501 1.0533 1.0514 1.0556 9.8748 10.2753 1.0343 1.0292 1.0581 1.0609 1.0604 1.1020 1.1062 1.0997 1.1030 1.1048 1.1029 1.1051 0.0090 0.0155 0.0228 0.0078 0.0397 0.0456 0.0215 0.0885 0.1295 0.1291 0.1120 0.2736 0.2327 0.4259 0.4893 0.4439 0.5503 0.8489 1.0664 1.5912 1.2708 1.1921 1.3053 1.2802 0.7049 1.1748 1.0506 1.3324 1.3429 1.1162 2.2086 1.6776 0.9351 1.0130 1.4190 1.3360 1.4039 1.5120 1.2386 1.3378 1.6320 1.3786 1.4931 1.3295 1.3723 1.3326 1.3389 1.3485 1.3064 1.3229 1.3266 1.3481 15.3461 16.0490 5.4976 5.4877 5.6536 5.7011 5.7116 6.1615 6.2682 6.2475 6.2924 6.3066 6.3065 6.4735 1.2661 1.0404 5.6920 0.1972 1.8618 1.5105 0.1873 2.1470 14.2228 1.9118 1.1614 5.9155 1.7427 9.4859 1.3889 5.3796 8.0460 6.0934 3.3526 3.2473 4.9025 3.0052 4.6785 9.5561 6.9514 4.9089 5.3162 12.0600 20.6609 1.0695 3.0048 174.0696 7.3172 63.9540 4.7666 21.5846 9.9333 68.0372 6.6374 6.0358 45.0145 12.0203 21.3896 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