Gaussian 09 GINC-KIMIK2026 CBGUSER 000143564 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.23699999999997 0 1 AuxInfo=1/0/N:8,5,4,11,12,9,10,6,7,3,1,2/E:(4,5)(6,7)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24SSCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2s6;s4;s6;s7;s9;s10s11;s4;s4;s5;s5;s5;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26224.inp" -scrdir="/scratch/" chk=000143564.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000143564 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 32 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 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 R25 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 3 6 3 7 4 5 8 13 14 15 16 17 7 9 10 18 19 20 11 21 12 22 12 23 24 1.8367 1.7747 1.8369 1.7747 1.5286 1.5305 1.5078 1.098 1.0981 1.0969 1.097 1.0969 1.3951 1.3943 1.3944 1.0929 1.0931 1.0974 1.3956 1.0865 1.3955 1.0865 1.3962 1.0863 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 3 3 8 8 13 3 3 3 15 15 16 1 1 7 2 2 6 4 4 4 18 18 19 6 6 11 7 7 12 9 9 12 10 10 11 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 7 2 4 5 4 5 5 8 13 14 13 14 14 15 16 17 16 17 17 7 9 9 6 10 10 18 19 20 19 20 20 11 21 21 12 22 22 12 23 23 11 24 24 96.8085 96.8028 110.2203 109.0445 108.8471 109.045 108.8513 110.8274 110.8204 110.6384 110.6768 109.4282 109.2559 105.8921 111.2734 111.288 112.3216 106.6553 107.5169 107.5091 117.1227 122.611 120.2624 117.1271 122.6066 120.2623 114.2651 113.9724 108.3086 108.696 105.5314 105.3476 119.5318 121.0809 119.3873 119.5283 121.0875 119.3842 120.2057 119.9056 119.8887 120.209 119.9135 119.8774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 6 6 6 3 3 7 7 7 3 3 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 13 13 13 14 14 14 1 1 9 9 1 1 7 7 2 2 6 6 6 6 21 21 7 7 22 22 9 9 23 23 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 6 6 3 3 3 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 4 5 7 9 1 4 5 6 10 8 13 14 8 13 14 8 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 10 2 10 11 21 11 21 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 24 -13.1233 -132.7947 106.189 8.3852 -172.3329 13.127 132.798 -106.1827 -8.3982 172.3328 61.6245 -59.9424 -177.0006 -58.7721 179.661 62.6028 -178.5766 59.8565 -57.2017 60.5757 179.3788 -60.0226 -179.2616 -60.4585 60.1401 -59.3413 59.4618 -179.9396 -60.6736 65.1467 -177.9662 61.6016 -172.5781 -55.6909 177.1186 -57.0611 59.8261 0.0097 179.2967 -179.29 -0.0029 -179.4483 0.5371 -0.1883 179.7971 179.4395 -0.5411 0.1928 -179.7878 0.1896 -179.9237 -179.7961 0.0906 -0.1913 179.9248 179.7896 -0.0942 0.0002 179.8841 -179.8865 -0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 144 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= 5460 NPrTT= 26392 LenC2= 5141 LenP2D= 16792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.62D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00355 0.00375 0.00480 0.00705 0.01661 0.01804 0.01954 0.02136 0.02143 0.02145 0.02146 0.02156 0.02171 0.03315 0.04887 0.04962 0.05439 0.05563 0.05693 0.05800 0.07582 0.08722 0.10243 0.12692 0.14233 0.14929 0.15983 0.15999 0.15999 0.16000 0.16000 0.16000 0.16042 0.16108 0.16176 0.19402 0.20297 0.21999 0.22588 0.23100 0.23707 0.24179 0.24665 0.27651 0.28377 0.29739 0.30887 0.33607 0.33896 0.33981 0.34008 0.34023 0.34152 0.34459 0.34537 0.35136 0.35215 0.35241 0.35313 0.35672 0.40702 0.42335 0.45933 0.46383 0.46470 0.49645 RFO step: Lambda=-3.81982581D-08. 1 2 3 0.00099407 0.00000144 0.00000000 0.00000540 0.00000521 0.00000521 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 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 D57 D58 D59 D60 D61 3.64218 3.45090 3.64203 3.45081 2.91768 2.90407 2.91127 2.09616 2.09607 2.09032 2.09036 2.08411 2.68303 2.66604 2.66605 2.08573 2.08566 2.08828 2.67454 2.06905 2.67451 2.06905 2.67246 2.06946 2.06945 1.65069 1.65065 1.84757 1.92106 1.90234 1.92138 1.90265 1.96500 2.03330 1.86845 1.86838 1.91766 1.91791 1.84862 1.92142 1.92121 1.94209 1.89899 1.88946 1.88969 2.04131 2.14270 2.09855 2.04134 2.14259 2.09862 1.93857 1.93916 1.92129 1.87778 1.89287 1.89263 2.08552 2.09674 2.10093 2.08552 2.09673 2.10093 2.09905 2.08597 2.09813 2.09900 2.08602 2.09813 -0.53455 -2.61044 1.50972 0.35141 -2.82797 0.53478 2.61046 -1.50928 -0.35224 2.82749 1.01974 -1.13375 -3.10968 -1.01039 3.11930 1.14336 -3.13723 0.99246 -0.98348 1.08923 -3.10060 -1.00561 3.09822 -1.09162 1.00338 -1.04755 1.04580 3.14079 -1.03434 1.05526 -3.13109 1.09350 -3.10008 -1.00325 3.12090 -1.07269 1.02415 0.00056 3.10504 -3.10425 0.00023 -3.09121 0.05146 0.01140 -3.12912 3.09062 -0.05187 -0.01164 3.12906 -0.01161 3.13926 3.12890 -0.00341 0.01142 -3.13927 -3.12927 0.00321 0.00020 -3.13222 3.13245 0.00002 -0.00002 0.00003 -0.00002 0.00004 0.00003 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00036 0.00009 -0.00032 0.00010 0.00007 0.00007 0.00005 0.00004 0.00005 0.00004 0.00004 0.00004 0.00019 -0.00001 -0.00001 0.00006 0.00008 0.00006 0.00004 0.00004 0.00004 0.00004 0.00005 0.00002 0.00002 0.00001 0.00000 0.00011 0.00006 0.00014 -0.00001 0.00013 -0.00040 0.00010 -0.00011 -0.00009 -0.00001 0.00003 0.00007 -0.00008 -0.00006 -0.00003 0.00008 0.00004 0.00006 -0.00009 0.00011 -0.00002 -0.00010 0.00013 -0.00003 0.00000 -0.00006 -0.00009 0.00008 0.00002 0.00004 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00007 0.00030 -0.00007 -0.00004 -0.00001 0.00012 -0.00030 0.00006 0.00002 -0.00064 -0.00061 -0.00059 -0.00080 -0.00077 -0.00076 -0.00069 -0.00066 -0.00065 -0.00022 -0.00021 -0.00019 0.00007 0.00008 0.00009 -0.00012 -0.00011 -0.00010 -0.00134 -0.00127 -0.00131 -0.00142 -0.00135 -0.00139 -0.00133 -0.00126 -0.00130 0.00001 0.00005 -0.00002 0.00002 -0.00006 -0.00006 -0.00003 -0.00003 0.00004 0.00004 0.00000 0.00000 0.00002 0.00004 0.00002 0.00004 -0.00002 -0.00005 -0.00001 -0.00005 0.00001 0.00004 -0.00002 0.00002 0.00000 0.00005 0.00000 0.00005 0.00010 0.00015 -0.00001 -0.00003 -0.00004 -0.00004 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00006 -0.00004 -0.00005 0.00000 -0.00002 0.00001 -0.00002 -0.00006 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00007 -0.00001 -0.00012 -0.00001 0.00006 0.00001 0.00007 -0.00006 0.00006 -0.00008 0.00000 -0.00001 -0.00001 0.00005 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00004 0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00013 0.00002 0.00001 0.00008 -0.00005 -0.00003 -0.00004 0.00006 -0.00006 0.00001 -0.00014 -0.00014 0.00003 -0.00012 -0.00012 0.00009 -0.00006 -0.00006 -0.00005 -0.00007 -0.00008 -0.00006 -0.00008 -0.00008 -0.00017 -0.00020 -0.00020 -0.00134 -0.00142 -0.00140 -0.00119 -0.00127 -0.00124 -0.00120 -0.00128 -0.00126 -0.00005 0.00007 -0.00012 0.00001 -0.00011 -0.00007 -0.00004 0.00000 0.00017 0.00013 0.00004 0.00000 0.00003 0.00000 -0.00001 -0.00004 -0.00005 0.00000 -0.00001 0.00004 0.00002 -0.00003 0.00004 -0.00001 -0.00036 0.00014 -0.00031 0.00015 0.00017 0.00022 0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00013 -0.00004 -0.00005 0.00000 0.00004 0.00000 0.00004 0.00002 0.00004 0.00002 -0.00001 0.00001 0.00001 0.00005 0.00005 0.00013 0.00013 0.00013 -0.00013 0.00012 -0.00034 0.00012 -0.00004 -0.00015 0.00005 -0.00005 0.00007 -0.00009 -0.00007 0.00002 0.00007 0.00004 0.00003 -0.00008 0.00009 -0.00001 -0.00009 0.00011 -0.00002 0.00001 -0.00010 -0.00005 0.00004 0.00004 0.00006 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00005 0.00006 0.00032 -0.00005 0.00004 -0.00006 0.00009 -0.00034 0.00011 -0.00005 -0.00063 -0.00074 -0.00073 -0.00078 -0.00090 -0.00088 -0.00060 -0.00072 -0.00071 -0.00027 -0.00029 -0.00028 0.00002 0.00000 0.00001 -0.00030 -0.00032 -0.00030 -0.00268 -0.00269 -0.00271 -0.00261 -0.00262 -0.00264 -0.00253 -0.00254 -0.00256 -0.00004 0.00012 -0.00013 0.00003 -0.00016 -0.00013 -0.00007 -0.00003 0.00021 0.00017 0.00004 0.00000 0.00004 0.00004 0.00001 0.00000 -0.00006 -0.00005 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 3.64182 3.45103 3.64172 3.45096 2.91786 2.90429 2.91131 2.09617 2.09608 2.09031 2.09035 2.08411 2.68317 2.66600 2.66601 2.08574 2.08570 2.08829 2.67458 2.06907 2.67456 2.06907 2.67245 2.06947 2.06946 1.65074 1.65070 1.84770 1.92119 1.90247 1.92125 1.90277 1.96466 2.03341 1.86841 1.86823 1.91771 1.91786 1.84869 1.92133 1.92114 1.94212 1.89905 1.88950 1.88972 2.04124 2.14279 2.09854 2.04125 2.14271 2.09860 1.93858 1.93907 1.92124 1.87782 1.89292 1.89270 2.08553 2.09671 2.10094 2.08554 2.09671 2.10094 2.09905 2.08595 2.09815 2.09900 2.08600 2.09815 -0.53451 -2.61038 1.51003 0.35136 -2.82793 0.53471 2.61055 -1.50962 -0.35212 2.82744 1.01912 -1.13449 -3.11042 -1.01118 3.11840 1.14248 -3.13784 0.99174 -0.98418 1.08897 -3.10089 -1.00588 3.09823 -1.09162 1.00339 -1.04785 1.04548 3.14049 -1.03702 1.05257 -3.13380 1.09089 -3.10270 -1.00588 3.11836 -1.07523 1.02159 0.00052 3.10516 -3.10438 0.00026 -3.09137 0.05134 0.01133 -3.12915 3.09082 -0.05170 -0.01160 3.12906 -0.01157 3.13930 3.12890 -0.00341 0.01136 -3.13932 -3.12930 0.00320 0.00022 -3.13221 3.13247 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000010 0.005633 0.000994 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.339192e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 3 6 3 7 4 5 8 13 14 15 16 17 7 9 10 18 19 20 11 21 12 22 12 23 24 1.9274 1.8261 1.9273 1.8261 1.544 1.5368 1.5406 1.1092 1.1092 1.1061 1.1062 1.1029 1.4198 1.4108 1.4108 1.1037 1.1037 1.1051 1.4153 1.0949 1.4153 1.0949 1.4142 1.0951 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 1 2 2 4 3 3 3 8 8 13 3 3 3 15 15 16 1 1 7 2 2 6 4 4 4 18 18 19 6 6 11 7 7 12 9 9 12 10 10 11 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 7 2 4 5 4 5 5 8 13 14 13 14 14 15 16 17 16 17 17 7 9 9 6 10 10 18 19 20 19 20 20 11 21 21 12 22 22 12 23 23 11 24 24 94.5774 94.5752 105.8581 110.0686 108.9959 110.0869 109.0137 112.5861 116.4993 107.0542 107.0502 109.874 109.888 105.9181 110.0892 110.0772 111.2737 108.804 108.2579 108.2713 116.9587 122.7675 120.2382 116.9603 122.7616 120.2419 111.0717 111.106 110.0818 107.5886 108.4535 108.4398 119.4914 120.1342 120.3744 119.4914 120.134 120.3746 120.2667 119.5174 120.2138 120.2638 119.5203 120.2139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 6 6 6 3 3 7 7 7 3 3 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 13 13 13 14 14 14 1 1 9 9 1 1 7 7 2 2 6 6 6 6 21 21 7 7 22 22 9 9 23 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 3 3 3 6 6 3 3 3 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 4 5 7 9 1 4 5 6 10 8 13 14 8 13 14 8 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 10 2 10 11 21 11 21 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 -30.6277 -149.5674 86.5004 20.1345 -162.0307 30.6406 149.5682 -86.4755 -20.1816 162.0031 58.427 -64.959 -178.1718 -57.8913 178.7227 65.5099 -179.7502 56.8639 -56.349 62.4085 -177.6514 -57.617 177.5147 -62.5452 57.4892 -60.0203 59.9198 179.9542 -59.2634 60.4619 -179.3983 62.653 -177.6217 -57.4818 178.8142 -61.4605 58.6793 0.0323 177.9058 -177.8603 0.0131 -177.1132 2.9486 0.653 -179.2853 177.0792 -2.9719 -0.6668 179.2821 -0.6655 179.8665 179.2726 -0.1955 0.6546 -179.8671 -179.2942 0.1841 0.0117 -179.463 179.476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.23699999999997 AuxInfo=1/0/N:8,5,4,11,12,9,10,6,7,3,1,2/E:(4,5)(6,7)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24SSCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2s6;s4;s6;s7;s9;s10s11;s4;s4;s5;s5;s5;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.013342 0.000000 1.836747 1.836925 0.000000 2.746400 2.746561 1.528640 0.000000 2.744488 2.744711 1.530478 2.518487 0.000000 1.774681 2.711724 2.701110 3.890334 3.617435 0.000000 2.711680 1.774661 2.701112 3.890369 3.617418 1.395086 0.000000 3.125899 3.092019 2.499726 1.507784 3.855993 3.962304 3.950010 0.000000 2.785776 4.024798 4.059550 5.204494 4.853448 1.394272 2.418842 5.141429 0.000000 4.024912 2.785821 4.059698 5.204676 4.853576 2.418966 1.394417 5.122506 2.800473 0.000000 4.070947 4.558439 5.062973 6.246690 5.829772 2.410376 2.785257 6.087871 1.395594 2.420217 0.000000 4.558479 4.070886 5.062984 6.246716 5.829778 2.785280 2.410380 6.079868 2.420254 1.395505 1.396185 0.000000 2.933998 3.736956 2.173850 1.098025 2.770669 4.430218 4.701756 2.140199 5.643604 6.068728 6.823043 7.002544 0.000000 3.736491 2.959380 2.174399 1.098111 2.750251 4.714837 4.452014 2.138067 6.081226 5.669792 7.020690 6.846825 1.752667 0.000000 2.946208 3.739106 2.182615 2.776224 1.096921 4.198899 4.481524 4.182672 5.326915 5.770826 6.446141 6.633867 2.576015 3.091745 0.000000 3.739033 2.945575 2.182824 2.777412 1.096956 4.480910 4.197880 4.168808 5.769992 5.325752 6.632848 6.444889 3.125946 2.555029 1.759629 0.000000 2.956752 2.958024 2.195625 3.489064 1.096899 3.424058 3.424448 4.685665 4.500287 4.501037 5.360512 5.360783 3.784802 3.770280 1.769386 1.769326 0.000000 2.724929 3.515550 2.809110 2.195985 4.236391 3.572264 3.878873 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 0.74103 1.22736 0.97779 1.00693 1.07310 0.86206 1.78988 1.79626 1.81104 0.21188 0.21134 0.20879 0.59587 0.67200 0.86339 0.27744 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0.51183 0.26471 0.51184 0.26460 0.51034 0.23764 0.51151 0.24939 0.51167 0.25039 0.51523 0.26756 0.51838 0.23348 0.51837 0.23350 0.51957 0.24513 0.51954 0.24520 0.4862 -0.0022 0.2284 0.5372 -74.6946 -85.0961 -89.8029 -0.0473 1.6268 0.1056 8.5032 -1.8983 -6.6050 -0.0473 1.6268 0.1056 -64.1823 0.5940 -1.4008 -35.1658 -0.0137 -1.6820 -10.1733 -0.1403 -3.8563 -0.6819 -2097.6067 -680.3168 -492.5755 -1.1313 15.9624 -0.3985 -0.0973 -1.0933 -1.9635 -462.9686 -483.7742 -210.2507 1.2603 3.9849 0.2073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.23699999999997 AuxInfo=1/0/N:8,5,4,11,12,9,10,6,7,3,1,2/E:(4,5)(6,7)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24SSCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2s6;s4;s6;s7;s9;s10s11;s4;s4;s5;s5;s5;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.075577 0.000000 1.927360 1.927279 0.000000 2.853210 2.853454 1.543970 0.000000 2.829234 2.829473 1.536766 2.562827 0.000000 1.826137 2.775129 2.758852 4.091954 3.424032 0.000000 2.775148 1.826089 2.758708 4.091999 3.423838 1.419800 0.000000 3.306407 3.300796 2.622942 1.540577 3.973411 4.477155 4.475356 0.000000 2.848499 4.104940 4.118410 5.437514 4.591258 1.410810 2.454321 5.755569 0.000000 4.105011 2.848381 4.118167 5.437563 4.590831 2.454370 1.410814 5.752826 2.840838 0.000000 4.151966 4.646198 5.128496 6.509487 5.519789 2.441194 2.822601 6.792177 1.415306 2.453667 0.000000 4.646342 4.151846 5.128405 6.509527 5.519584 2.822678 2.441185 6.791067 2.453716 1.415292 1.414206 0.000000 3.030000 3.826991 2.149141 1.109240 2.746278 4.572553 4.840495 2.183039 5.809013 6.228215 7.007817 7.184820 0.000000 3.826637 3.035782 2.149055 1.109195 2.742083 4.842393 4.576319 2.183185 6.229735 5.813330 7.187253 7.011444 1.770767 0.000000 3.019751 3.828401 2.180134 2.816025 1.106149 3.996599 4.304291 4.268431 5.031494 5.515875 6.104815 6.309649 2.539893 3.099384 0.000000 3.828230 3.021240 2.179996 2.815050 1.106172 4.305517 3.997935 4.265136 5.517404 5.032893 6.311346 6.106390 3.104652 2.534412 1.798885 0.000000 2.991092 2.990262 2.192671 3.524048 1.102861 3.045435 3.044698 4.804681 4.015975 4.014682 4.797420 4.796835 3.760450 3.757028 1.790045 1.790216 0.000000 2.868307 3.690285 2.900482 2.194144 4.319622 4.150338 4.440205 1.103723 5.275703 5.728559 6.392489 6.583724 2.553181 3.107200 4.511274 4.847735 5.027841 0.000000 3.716602 2.872095 2.909854 2.194545 4.323131 4.464704 4.167296 1.103682 5.755529 5.290592 6.608360 6.412059 3.107152 2.546110 4.853727 4.505539 5.034382 1.781158 0.000000 4.285607 4.289654 3.558225 2.182582 4.745006 5.566559 5.568103 1.105071 6.829173 6.831745 7.889618 7.890773 2.505607 2.513453 4.904898 4.905862 5.678006 1.792076 1.791888 0.000000 3.007655 4.951470 4.608965 5.818541 5.032396 2.177183 3.447073 6.120788 1.094895 3.935685 2.183805 3.447210 6.006429 6.709643 5.251643 6.053472 4.513355 5.500014 6.280346 7.138106 0.000000 4.951498 3.007498 4.608566 5.818583 5.031742 3.447109 2.177187 6.116141 3.935687 1.094896 3.447177 2.183795 6.709116 6.011560 6.052025 5.252923 4.511382 6.250879 5.508847 7.142382 5.030497 0.000000 5.022075 5.741009 6.150927 7.523250 6.481645 3.431607 3.917708 7.781640 2.174767 3.446472 1.095111 2.181274 7.959206 8.237366 6.986083 7.304535 5.711204 7.304957 7.627180 8.869040 2.508502 4.353308 0.000000 5.741151 5.021961 6.150785 7.523305 6.481321 3.917779 3.431614 7.779914 3.446506 2.174781 2.181271 1.095106 8.235221 7.963186 7.302733 6.987662 5.710314 7.601177 7.322976 8.870867 4.353319 2.508537 2.516385 0.000000 1.4006566 0.5192288 0.4588184 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= 157 157 157 157 157 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 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= 5460 NPrTT= 26392 LenC2= 5098 LenP2D= 16574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.69D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1183.35891220560 -1183.43288407981 -0.073971874207 -1183.65892860480 -0.226044524986 -1183.64838803616 0.010540568642 -1183.67425837903 -0.025870342876 -1183.67609404930 -0.001835670270 -1183.67611741976 -0.000023370457 -1183.67612063383 -0.000003214072 -1183.67599001385 0.000130619980 -1183.67599026285 -0.000000248998 -1183.67599017332 0.000000089523 -1183.67599038029 -0.000000206969 -1183.67599038520 -0.000000004909 -1183.67599038573 -0.000000000529 -1183.67599038578 -0.000000000049 -1183.67599038579 -0.000000000008 -1183.67599039 16 1.180299591885e+03 -4.611447096982e+03 1.337517272925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91297713e-01 -8.48895942e-04 8.98706877e-02 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 16 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000619260 -0.031738780 -0.004454123 -0.000857564 0.032030531 -0.002131340 0.029114296 -0.000503649 0.021727709 -0.002452534 0.000256235 -0.004695510 0.000991956 -0.000211759 0.008603155 -0.004634719 -0.006824023 0.000362078 -0.004611624 0.006898503 0.000719491 0.016075870 0.001058655 -0.026036931 -0.002047379 -0.011024457 -0.000426545 -0.001895461 0.011025647 0.000150899 -0.010322738 -0.004702705 -0.001297500 -0.010382020 0.004757159 -0.001047604 0.000988849 -0.006032537 0.004210734 0.001341577 0.005509261 0.004713044 0.002592375 -0.006630200 -0.000846232 0.002546726 0.006622091 -0.000507929 -0.004304696 -0.000062659 0.001092121 -0.006001786 -0.004849478 0.002510570 -0.005676394 0.004733578 0.002714655 0.006144260 -0.000307146 -0.005766734 0.001752723 -0.005837791 0.000315496 0.001803000 0.005800780 0.000622340 -0.004798203 -0.003596445 -0.000365219 -0.004747255 0.003629189 -0.000166625 0.032030531 0.008855671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1183.69120028117 -1183.69129706039 -0.000096779227 -1183.69129773032 -0.000000669927 -1183.69129847966 -0.000000749345 -1183.69127958918 0.000018890484 -1183.69127980074 -0.000000211557 -1183.69127960798 0.000000192760 -1183.69127995627 -0.000000348293 -1183.69127996078 -0.000000004507 -1183.69127996098 -0.000000000205 -1183.69127996099 -0.000000000013 -1183.69127996098 0.000000000017 -1183.69127996 12 1.179395159506e+03 -4.567537264532e+03 1.316170876845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.093348 -88.093332 -9.981417 -9.943466 -9.943189 -9.914453 -9.914319 -9.914296 -9.909907 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0.766929 0.792266 0.828503 0.875092 0.903636 0.909797 0.940756 0.954802 0.964357 0.998089 1.010677 1.015009 1.048499 1.092325 1.102929 1.121862 1.130147 1.133859 1.145774 1.175849 1.207710 1.245811 1.287977 1.329043 1.456271 5.139049 5.145273 5.165447 5.169276 5.255098 5.296780 7.433259 7.573933 22.283702 22.461151 22.530939 22.564414 22.601119 22.625503 22.647037 22.652568 22.667915 22.774984 191.680846 191.846453 121.095931 121.095958 15.961174 15.955330 15.954107 15.958095 15.954161 15.956555 15.956327 15.956444 15.956063 15.957244 18.392525 18.392446 17.452895 17.453016 17.459334 17.459355 17.472828 17.472833 1.590832 1.497517 1.581954 1.869881 1.428549 2.094780 1.792639 1.405135 1.524937 1.634004 1.447643 1.369433 1.222405 1.315091 1.097390 1.266924 1.161253 1.060455 1.336780 1.575003 1.043510 1.176850 1.290533 1.355163 1.430897 1.449129 1.496158 1.739046 1.267947 1.387417 1.714103 1.761600 1.750317 1.620818 1.551588 1.974784 2.409007 2.397209 1.093945 1.741795 1.135411 1.126327 1.300935 1.151233 1.361784 1.183796 1.327183 1.102697 1.190550 0.950336 0.960424 1.260767 0.962966 1.112647 0.981468 1.146878 1.263591 1.373995 1.259349 1.605423 1.397247 1.436079 1.658880 1.590670 2.046451 1.366537 1.567336 1.629134 1.636935 1.722236 1.989817 1.698641 1.642469 1.686146 1.825227 2.211004 2.111708 2.279935 1.996719 2.371196 1.877307 2.249386 1.958739 1.628421 2.468052 2.452348 1.953939 2.114432 3.519818 2.267113 2.520602 2.657916 2.231927 2.710507 2.568200 2.526851 2.571733 2.606879 2.845799 2.998975 3.016533 2.983342 3.176968 2.899865 3.039416 3.108877 3.138918 2.597814 2.682863 2.671937 2.620522 2.911050 2.703530 2.976976 2.755932 2.863895 2.696975 2.731831 2.695978 2.932632 13.887521 13.862947 13.865251 13.848497 13.865057 13.869758 29.753923 29.834383 57.407903 57.415748 57.407154 57.406288 57.402813 57.386347 57.376289 57.395503 57.395379 57.383058 495.233943 495.416605 1.179395159506D+03 PT1010.200S 2017-07-19T09:44:43.000+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 S C C C C C C C C C C H H H H H H H H H H H H 0.302978 0.301098 -0.541678 -0.340791 -0.596590 -0.118508 -0.117153 -0.673016 -0.280226 -0.280487 -0.233745 -0.233501 0.226005 0.225473 0.223459 0.223555 0.252023 0.239108 0.237947 0.217212 0.248140 0.248138 0.235300 0.235259 0.00000 -9.91445 -9.91432 -9.91430 -9.90991 -9.90961 -9.89868 -9.88298 -7.69462 -7.69459 -5.71767 -5.71765 -5.71333 -5.71332 -5.70370 -5.70369 -0.80706 -0.76556 -0.70884 -0.70452 -0.66803 -0.64929 -0.62667 -0.57521 -0.54679 -0.53051 -0.49938 -0.44320 -0.43264 -0.41945 -0.40245 -0.39729 -0.38429 -0.37765 -0.36097 -0.35238 -0.34274 -0.33444 -0.31507 -0.31414 -0.30392 -0.30171 -0.29687 -0.27746 -0.26016 -0.24849 -0.20035 -0.18053 -0.04288 -0.04219 -0.04205 0.00719 0.02464 0.05288 0.09381 0.09599 0.10267 0.12257 0.12780 0.13166 0.13303 0.13992 0.15070 0.16106 0.16476 0.17326 0.18110 0.18542 0.19032 0.20048 0.21383 0.22007 0.23692 0.24379 0.26421 0.27070 0.28403 0.28866 0.29030 0.31372 0.33111 0.33316 0.34664 0.35325 0.35459 0.36128 0.37537 0.38527 0.39725 0.40377 0.40418 0.41807 0.42431 0.43736 0.44506 0.45024 0.45615 0.47101 0.50000 0.51402 0.53059 0.54852 0.57582 0.58395 0.60930 0.61096 0.63883 0.66156 0.68458 0.70166 0.74356 0.76693 0.79227 0.82850 0.87509 0.90364 0.90980 0.94076 0.95480 0.96436 0.99809 1.01068 1.01501 1.04850 1.09232 1.10293 1.12186 1.13015 1.13386 1.14577 1.17585 1.20771 1.24581 1.28798 1.32904 1.45627 5.13905 5.14527 5.16545 5.16928 5.25510 5.29678 7.43326 7.57393 22.28370 22.46115 22.53094 22.56441 22.60112 22.62550 22.64704 22.65257 22.66792 22.77498 191.68085 191.84645 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.09335 -88.09333 -9.98142 -9.94347 -9.94319 -9.91445 -9.91432 -9.91430 -9.90991 -9.90961 -9.89868 -9.88298 -7.69462 -7.69459 -5.71767 -5.71765 -5.71333 -5.71332 -5.70370 -5.70369 -0.80706 -0.76556 -0.70884 -0.70452 -0.66803 -0.64929 -0.62667 -0.57521 -0.54679 -0.53051 -0.49938 -0.44320 -0.43264 -0.41945 -0.40245 -0.39729 -0.38429 -0.37765 -0.36097 -0.35238 -0.34274 -0.33444 -0.31507 -0.31414 -0.30392 -0.30171 -0.29687 -0.27746 -0.26016 -0.24849 -0.20035 -0.18053 -0.04288 -0.04219 -0.04205 0.00719 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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 S C C C C C C C C C C H H H H H H H H H H H H 0.237678 0.237714 -0.434239 -0.342444 -0.582390 -0.102303 -0.102196 -0.657440 -0.277351 -0.277365 -0.229610 -0.229609 0.216267 0.216322 0.223320 0.223252 0.254768 0.231636 0.231189 0.211446 0.245207 0.245215 0.230464 0.230468 0.00000 1.98656327e-01 -1.14896273e-02 3.56803768e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5049 -0.0292 0.9069 1.0384 -73.4342 -85.2423 -90.3447 -0.0218 0.2072 0.1636 9.5728 -2.2352 -7.3376 -0.0218 0.2072 0.1636 -58.1912 -1.1217 26.5115 -33.5684 -0.5641 11.7639 -7.0488 -0.5046 7.9884 -0.8439 -2249.2797 -704.3619 -495.2430 -2.7449 96.7358 -3.4653 -2.1423 126.9777 -4.2406 -493.1208 -512.9798 -211.5474 0.8178 42.1907 -1.0857 0 -1183.69128 7.04E-9 2.119E-5 7.1171701,-1.6618297,-5.4553405,-0.0162396,0.1540672,0.1216109 C01 [X(C10H12S2)] 0.1986563 -0.0114896 0.3568038 @ 0.000046893 0.000015496 0.000006554 0.000054288 -0.000007274 -0.000000163 -0.000086640 -0.000003904 -0.000037601 0.000038641 0.000009318 -0.000018617 0.000028127 -0.000000632 0.000061022 -0.000040886 -0.000037304 0.000001475 -0.000044717 0.000037940 0.000000355 0.000020723 -0.000004313 -0.000033359 0.000014958 0.000003451 0.000003269 0.000015394 -0.000006024 0.000001187 -0.000009747 0.000014894 0.000007293 -0.000010942 -0.000017001 0.000006232 -0.000015267 -0.000012440 0.000005899 0.000003101 0.000002253 -0.000001865 0.000002624 -0.000000598 -0.000011095 0.000002103 0.000004170 -0.000011115 0.000002166 0.000002804 -0.000005231 0.000003338 -0.000011688 0.000003290 -0.000027392 0.000001333 0.000005260 -0.000001274 0.000012863 0.000005096 0.000003602 -0.000005278 0.000002061 0.000001998 0.000004240 -0.000001248 -0.000000312 -0.000005246 0.000006144 -0.000000780 0.000002939 0.000005156 184.23699999999997 AuxInfo=1/0/N:8,5,4,11,12,9,10,6,7,3,1,2/E:(4,5)(6,7)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24SSCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2s6;s4;s6;s7;s9;s10s11;s4;s4;s5;s5;s5;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000143564 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.23699999999997 0 1 AuxInfo=1/0/N:8,5,4,11,12,9,10,6,7,3,1,2/E:(4,5)(6,7)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24SSCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2s6;s4;s6;s7;s9;s10s11;s4;s4;s5;s5;s5;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7686.inp" -scrdir="/scratch/" chk=000143564-Freq.chk nprocshared=4 mem=3GB #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 000143564 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 32 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 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| 0.000234 0.000050 0.032993 0.007475 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.253920e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 888.2799442063 160 360 160 52 52 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 0 184.23699999999997 AuxInfo=1/0/N:8,5,4,11,12,9,10,6,7,3,1,2/E:(4,5)(6,7)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24SSCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2s6;s4;s6;s7;s9;s10s11;s4;s4;s5;s5;s5;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.075577 0.000000 1.927360 1.927280 0.000000 2.853210 2.853455 1.543970 0.000000 2.829234 2.829473 1.536765 2.562826 0.000000 1.826136 2.775128 2.758852 4.091954 3.424031 0.000000 2.775148 1.826089 2.758708 4.091999 3.423838 1.419800 0.000000 3.306407 3.300796 2.622942 1.540577 3.973411 4.477154 4.475355 0.000000 2.848499 4.104940 4.118410 5.437514 4.591259 1.410810 2.454322 5.755569 0.000000 4.105011 2.848380 4.118167 5.437563 4.590831 2.454370 1.410814 5.752826 2.840838 0.000000 4.151966 4.646197 5.128496 6.509487 5.519789 2.441194 2.822601 6.792176 1.415306 2.453667 0.000000 4.646342 4.151846 5.128405 6.509527 5.519584 2.822679 2.441185 6.791067 2.453716 1.415292 1.414206 0.000000 3.030000 3.826991 2.149141 1.109240 2.746278 4.572553 4.840495 2.183039 5.809013 6.228215 7.007816 7.184820 0.000000 3.826637 3.035783 2.149055 1.109195 2.742083 4.842393 4.576320 2.183186 6.229736 5.813331 7.187253 7.011444 1.770767 0.000000 3.019750 3.828401 2.180133 2.816025 1.106149 3.996599 4.304291 4.268430 5.031495 5.515874 6.104815 6.309648 2.539892 3.099384 0.000000 3.828229 3.021241 2.179996 2.815049 1.106172 4.305516 3.997934 4.265136 5.517404 5.032892 6.311345 6.106390 3.104653 2.534412 1.798885 0.000000 2.991091 2.990262 2.192671 3.524048 1.102861 3.045434 3.044697 4.804680 4.015975 4.014681 4.797419 4.796834 3.760450 3.757028 1.790046 1.790216 0.000000 2.868307 3.690285 2.900482 2.194144 4.319622 4.150338 4.440205 1.103722 5.275704 5.728559 6.392489 6.583724 2.553180 3.107200 4.511273 4.847734 5.027840 0.000000 3.716602 2.872096 2.909855 2.194546 4.323131 4.464704 4.167296 1.103682 5.755530 5.290592 6.608360 6.412060 3.107152 2.546110 4.853727 4.505540 5.034381 1.781159 0.000000 4.285607 4.289654 3.558226 2.182583 4.745006 5.566559 5.568103 1.105071 6.829173 6.831745 7.889618 7.890773 2.505607 2.513453 4.904898 4.905862 5.678006 1.792076 1.791888 0.000000 3.007655 4.951470 4.608965 5.818541 5.032396 2.177183 3.447073 6.120788 1.094895 3.935685 2.183805 3.447210 6.006428 6.709643 5.251643 6.053471 4.513354 5.500014 6.280346 7.138106 0.000000 4.951499 3.007498 4.608566 5.818583 5.031742 3.447109 2.177187 6.116141 3.935688 1.094896 3.447177 2.183795 6.709116 6.011561 6.052025 5.252923 4.511382 6.250879 5.508848 7.142383 5.030497 0.000000 5.022075 5.741009 6.150928 7.523250 6.481645 3.431607 3.917709 7.781640 2.174766 3.446472 1.095112 2.181275 7.959206 8.237367 6.986083 7.304535 5.711204 7.304957 7.627181 8.869040 2.508501 4.353309 0.000000 5.741151 5.021961 6.150785 7.523305 6.481321 3.917780 3.431615 7.779914 3.446506 2.174781 2.181271 1.095106 8.235221 7.963186 7.302733 6.987662 5.710314 7.601177 7.322976 8.870868 4.353319 2.508537 2.516386 0.000000 C10H12S2 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 0 184.23699999999997 AuxInfo=1/0/N:8,5,4,11,12,9,10,6,7,3,1,2/E:(4,5)(6,7)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24SSCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2s6;s4;s6;s7;s9;s10s11;s4;s4;s5;s5;s5;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4006565 0.5192288 0.4588184 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= 5460 NPrTT= 26392 LenC2= 5098 LenP2D= 16574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.69D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1183.40746892948 -1183.46432780155 -0.056858872068 -1183.67090092731 -0.206573125767 -1183.66250946325 0.008391464064 -1183.68785608533 -0.025346622079 -1183.69123564640 -0.003379561066 -1183.69129077248 -0.000055126083 -1183.69129722561 -0.000006453131 -1183.69129779842 -0.000000572808 -1183.69135752994 -0.000059731518 -1183.69135778534 -0.000000255399 -1183.69135773287 0.000000052469 -1183.69135781222 -0.000000079355 -1183.69135781507 -0.000000002849 -1183.69135781535 -0.000000000279 -1183.69135781535 0.000000000004 -1183.69135781538 -0.000000000038 -1183.69135782 17 1.179394808341e+03 -4.567536287991e+03 1.316170177629e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047394. 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= 12880 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= 7.49D-15 1.33D-09 XBig12= 3.86D+02 1.07D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.49D-15 1.33D-09 XBig12= 6.60D+01 1.86D+00. 72 vectors produced by pass 2 Test12= 7.49D-15 1.33D-09 XBig12= 4.50D-01 9.78D-02. 72 vectors produced by pass 3 Test12= 7.49D-15 1.33D-09 XBig12= 2.39D-04 2.13D-03. 48 vectors produced by pass 4 Test12= 7.49D-15 1.33D-09 XBig12= 3.47D-08 2.95D-05. 5 vectors produced by pass 5 Test12= 7.49D-15 1.33D-09 XBig12= 3.04D-12 1.85D-07. 2 vectors produced by pass 6 Test12= 7.49D-15 1.33D-09 XBig12= 8.95D-16 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 343 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.322 -0.029 132.594 -6.101 -0.052 86.057 361.044 -0.045 302.014 -15.769 -0.253 130.358 (Enter /mnt/data/applications/G09/g09/l716.exe) PT890.400S 2017-07-19T09:48:48.000+02:00 -88.09337 -88.09335 -9.98143 -9.94347 -9.94319 -9.91446 -9.91432 -9.91430 -9.90991 -9.90961 -9.89869 -9.88298 -7.69464 -7.69461 -5.71769 -5.71767 -5.71335 -5.71333 -5.70373 -5.70371 -0.80707 -0.76556 -0.70884 -0.70453 -0.66803 -0.64930 -0.62668 -0.57521 -0.54680 -0.53051 -0.49938 -0.44320 -0.43264 -0.41945 -0.40246 -0.39729 -0.38430 -0.37765 -0.36098 -0.35239 -0.34275 -0.33444 -0.31507 -0.31414 -0.30392 -0.30171 -0.29687 -0.27747 -0.26017 -0.24849 -0.20036 -0.18055 -0.04289 -0.04220 -0.04205 0.00719 0.02464 0.05288 0.09380 0.09599 0.10268 0.12255 0.12779 0.13166 0.13302 0.13992 0.15070 0.16103 0.16477 0.17326 0.18109 0.18542 0.19033 0.20049 0.21380 0.22012 0.23692 0.24377 0.26421 0.27070 0.28401 0.28863 0.29031 0.31371 0.33109 0.33317 0.34662 0.35327 0.35463 0.36127 0.37534 0.38527 0.39717 0.40377 0.40418 0.41808 0.42432 0.43737 0.44509 0.45023 0.45614 0.47100 0.49997 0.51407 0.53060 0.54852 0.57581 0.58395 0.60930 0.61096 0.63884 0.66151 0.68463 0.70168 0.74354 0.76694 0.79223 0.82849 0.87508 0.90363 0.90979 0.94077 0.95478 0.96433 0.99809 1.01067 1.01496 1.04850 1.09234 1.10293 1.12184 1.13019 1.13392 1.14577 1.17587 1.20773 1.24579 1.28796 1.32904 1.45625 5.13904 5.14526 5.16544 5.16927 5.25511 5.29679 7.43325 7.57393 22.28370 22.46114 22.53094 22.56441 22.60112 22.62550 22.64704 22.65257 22.66791 22.77498 191.68082 191.84643 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 S C C C C C C C C C C H H H H H H H H H H H H 0.237642 0.237639 -0.434038 -0.342547 -0.582427 -0.102172 -0.102101 -0.657456 -0.277499 -0.277502 -0.229590 -0.229606 0.216284 0.216345 0.223344 0.223270 0.254731 0.231658 0.231205 0.211425 0.245225 0.245237 0.230462 0.230471 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S C C C C C C C C C C 0.237642 0.237639 -0.434038 0.090082 0.118918 -0.102172 -0.102101 0.016832 -0.032274 -0.032266 0.000872 0.000865 0.00000 -1.55412978e-01 6.32854582e-04 3.78457907e-01 1.97322342e+02 -2.85917815e-02 1.32594237e+02 -6.10073907e+00 -5.22406369e-02 8.60569993e+01 -11.3743 -0.0021 0.0007 0.0015 6.8333 15.5230 55.4173 98.0234 129.2564 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 54.8378 98.0146 129.2560 179.4381 200.4101 226.2818 243.3073 260.0852 290.5334 293.6580 356.6977 390.3698 422.7793 433.4282 446.3170 490.8782 500.9439 506.4654 599.3598 656.0052 699.9455 709.4754 748.2512 801.0869 855.6851 857.0723 934.4205 974.7153 999.9663 1003.8340 1023.9650 1025.9242 1038.3879 1108.2570 1118.7068 1118.8280 1126.2706 1172.1235 1179.9179 1255.5156 1268.6719 1331.7699 1370.6622 1387.1058 1395.6657 1417.7722 1436.6309 1444.9347 1457.5543 1462.4263 1467.7439 1486.1731 1573.5137 1574.7330 2970.5041 2978.2338 2992.0573 3021.1639 3072.8769 3087.9244 3097.3871 3097.9238 3132.8758 3142.3945 3154.3042 3169.7524 4.6479 2.1328 3.5454 1.8448 3.5662 4.8613 1.4818 1.1682 2.7948 4.8162 4.4905 5.1643 3.4969 4.8852 8.4572 5.0216 4.9564 4.1775 3.4873 6.6386 5.2794 5.3403 1.2103 1.2456 2.0936 1.3280 1.3803 1.3171 1.4127 4.7595 2.7277 1.4319 4.2058 2.7232 2.6395 1.6288 1.7193 1.0972 2.5515 1.4049 1.1577 1.5201 8.6454 1.1941 1.2020 2.0721 2.3500 1.0658 1.0653 1.0458 1.0388 1.0511 6.6295 6.2407 1.0575 1.0378 1.0363 1.1007 1.0997 1.0995 1.1001 1.0991 1.0850 1.0896 1.0950 1.1009 0.0082 0.0121 0.0349 0.0350 0.0844 0.1467 0.0517 0.0466 0.1390 0.2447 0.3366 0.4637 0.3683 0.5407 0.9926 0.7129 0.7328 0.6313 0.7381 1.6832 1.5239 1.5838 0.3993 0.4710 0.9032 0.5748 0.7101 0.7373 0.8323 2.8258 1.6851 0.8880 2.6719 1.9707 1.9462 1.2013 1.2850 0.8881 2.0929 1.3048 1.0979 1.5884 9.5696 1.3537 1.3795 2.4540 2.8576 1.3111 1.3334 1.3178 1.3185 1.3679 9.6710 9.1179 5.4981 5.4235 5.4661 5.9194 6.1180 6.1769 6.2182 6.2150 6.2742 6.3395 6.4188 6.5172 1.1376 0.0092 0.0498 1.0072 1.2450 2.6724 0.3975 0.6634 0.5098 0.8895 0.0817 0.8632 7.7613 1.5064 0.7532 5.9179 8.6799 0.1365 0.9831 13.2084 0.9436 1.0317 93.5472 10.1281 11.1709 0.0165 1.9484 0.0001 34.3192 0.2741 16.0713 8.2520 2.8460 39.0112 5.1428 7.9662 0.2175 2.4049 13.1677 4.8078 0.0512 7.8119 6.0358 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