Gaussian 09 GINC-KIMIK2031 CBGUSER 000243605 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 373.9375399999999 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)/rA:20IISOCCCCCCHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s5;s2s6;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7907.inp" -scrdir="/scratch/" chk=000243605.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 000243605 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 127 127 32 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 31.9720718 15.9949146 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 5 5 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 9 10 7 8 5 6 7 9 11 8 10 12 13 14 15 16 17 18 19 20 2.1466 2.1494 1.8075 1.8066 1.4551 1.44 1.5228 1.524 1.1145 1.5238 1.5233 1.1239 1.1103 1.1064 1.1072 1.1113 1.102 1.1044 1.1033 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 4 4 4 7 7 9 4 4 4 8 8 10 3 3 3 5 5 13 3 3 3 6 6 15 1 1 1 5 5 17 2 2 2 6 6 19 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 6 7 9 11 9 11 11 8 10 12 10 12 12 5 13 14 13 14 14 6 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 100.7452 119.0453 110.2118 100.2944 108.4656 113.4207 111.9106 111.8422 111.4132 109.6459 98.9362 114.0118 110.6758 111.1662 107.8481 107.8861 110.7811 111.8494 111.8742 106.5564 110.0848 110.2554 107.5543 110.6366 111.679 106.532 111.6038 107.9447 107.5361 112.0545 110.7739 106.6856 111.1285 106.6659 107.0513 112.9929 110.8831 107.8317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 6 6 6 5 5 5 4 4 4 9 9 9 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 10 10 10 12 12 12 4 4 4 8 8 8 12 12 12 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 5 13 14 6 15 16 7 9 11 8 10 12 3 13 14 3 13 14 3 13 14 1 17 18 1 17 18 1 17 18 3 15 16 3 15 16 3 15 16 2 19 20 2 19 20 2 19 20 -56.3392 -177.3203 66.4012 53.7182 -68.6211 175.6026 -65.2727 174.9017 57.5588 61.5637 -65.6012 178.0243 61.6761 -179.8516 -60.3919 173.2072 -68.3204 51.1393 -59.1129 59.3595 178.8191 -171.9871 66.8164 -52.1968 70.5387 -50.6578 -169.671 -57.1767 -178.3732 62.6136 -55.8294 66.2844 -175.2316 68.924 -168.9622 -50.4782 -164.8758 -42.762 75.7221 -159.0734 81.0607 -40.133 75.2358 -44.6302 -165.8238 -50.7071 -170.573 68.2334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 120 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 20 20 20 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= 3403 NPrTT= 15785 LenC2= 3345 LenP2D= 11481. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 3.42D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00398 0.00478 0.00768 0.00895 0.01392 0.03776 0.04068 0.04417 0.04647 0.04831 0.05166 0.05410 0.05577 0.05660 0.05720 0.06070 0.06495 0.07403 0.08231 0.09038 0.10298 0.11062 0.11387 0.12456 0.13376 0.13832 0.15611 0.15844 0.16008 0.16037 0.16120 0.17990 0.19411 0.21278 0.22322 0.23160 0.23734 0.24967 0.28378 0.29597 0.30098 0.30593 0.31711 0.32164 0.32557 0.32602 0.32889 0.33064 0.33199 0.33401 0.33457 0.33611 0.36736 0.38880 RFO step: Lambda=-1.08648000D-06. 1 2 3 0.00218115 0.00000368 0.00000000 0.00000277 0.00000076 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 4.17585 4.19452 3.57274 3.57194 2.82156 2.81715 2.90003 2.90157 2.09513 2.90472 2.90572 2.08891 2.08221 2.08679 2.08355 2.08220 2.07835 2.07673 2.07935 2.07764 1.65608 2.05030 1.94859 1.76672 1.92004 1.98932 1.91423 1.92038 1.94985 1.90673 1.77957 2.00422 1.90184 1.90794 1.93182 1.85029 1.89293 1.93981 1.93252 1.91421 1.94972 1.88711 1.85632 1.92010 1.93732 1.91151 1.95492 1.84753 1.83795 1.95644 1.92978 1.93228 1.94264 1.82917 1.82726 1.97032 1.93400 1.95271 -1.00269 -3.10807 1.12059 0.98960 -1.12562 3.10594 -1.06380 3.09642 1.06568 1.03794 -1.19895 3.06659 1.09319 -3.13874 -1.00662 3.08179 -1.15015 0.98198 -1.03963 1.01163 -3.13943 -2.99254 1.21674 -0.94848 1.19640 -0.87750 -3.04272 -0.96205 -3.03596 1.08201 -1.05556 1.04041 -3.12425 1.12824 -3.05898 -0.94045 -3.00839 -0.91242 1.20611 -2.82340 1.40834 -0.79757 1.25362 -0.79783 -3.00374 -0.88966 -2.94111 1.13617 0.00001 0.00001 -0.00006 -0.00007 -0.00019 0.00015 0.00001 0.00000 0.00000 -0.00008 -0.00010 -0.00006 0.00000 0.00004 0.00005 0.00002 0.00004 0.00001 0.00000 0.00004 0.00001 0.00006 -0.00004 -0.00004 0.00000 0.00008 0.00003 -0.00004 -0.00006 -0.00014 0.00002 0.00025 -0.00001 -0.00009 0.00004 0.00001 -0.00005 0.00005 0.00003 -0.00008 0.00002 -0.00003 -0.00004 0.00003 0.00011 -0.00010 0.00001 0.00003 0.00000 0.00000 0.00003 -0.00007 0.00008 -0.00003 -0.00003 0.00004 0.00003 -0.00008 0.00003 -0.00006 0.00005 0.00000 -0.00003 0.00012 0.00001 -0.00005 0.00001 0.00002 -0.00015 0.00000 -0.00004 0.00003 -0.00002 -0.00006 0.00001 -0.00004 -0.00003 0.00003 -0.00001 0.00003 -0.00002 0.00004 0.00006 0.00001 0.00008 0.00000 -0.00005 0.00001 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00004 0.00004 0.00004 0.00001 0.00003 -0.00001 0.00005 0.00003 -0.00001 0.00005 -0.00006 -0.00010 -0.00004 0.00006 0.00016 0.00023 0.00026 0.00006 0.00016 -0.00039 -0.00002 -0.00003 -0.00042 -0.00035 0.00023 0.00002 -0.00007 0.00002 -0.00007 -0.00003 0.00002 -0.00002 -0.00006 -0.00040 0.00017 0.00016 0.00008 -0.00014 -0.00021 0.00006 0.00005 -0.00013 -0.00029 -0.00013 0.00025 0.00024 0.00002 -0.00012 0.00017 -0.00036 0.00001 0.00029 0.00000 -0.00004 -0.00037 0.00010 0.00008 0.00023 0.00000 -0.00021 -0.00026 -0.00004 0.00018 0.00025 0.00004 -0.00015 -0.00019 -0.00006 0.00023 0.00003 0.00010 -0.00055 -0.00059 -0.00050 0.00082 0.00100 0.00114 0.00057 0.00070 0.00066 -0.00052 -0.00053 -0.00037 0.00007 0.00021 0.00041 0.00014 0.00028 0.00048 0.00010 0.00024 0.00044 0.00007 0.00043 0.00005 -0.00006 0.00029 -0.00008 -0.00003 0.00033 -0.00004 -0.00036 -0.00080 -0.00061 -0.00066 -0.00111 -0.00091 -0.00027 -0.00072 -0.00052 -0.00116 -0.00097 -0.00131 -0.00094 -0.00075 -0.00109 -0.00145 -0.00126 -0.00160 -0.00020 -0.00008 -0.00037 -0.00045 -0.00049 0.00043 0.00000 -0.00007 0.00001 -0.00038 -0.00042 -0.00020 0.00003 0.00014 0.00018 0.00007 0.00015 0.00006 0.00002 0.00014 -0.00004 0.00089 0.00001 -0.00068 -0.00018 0.00036 0.00053 -0.00015 -0.00025 -0.00090 -0.00097 0.00172 0.00047 -0.00040 0.00030 0.00031 -0.00024 0.00053 0.00024 -0.00117 0.00038 -0.00023 -0.00014 0.00001 0.00123 -0.00134 0.00008 0.00053 0.00015 0.00004 0.00011 -0.00090 0.00048 0.00011 0.00003 0.00030 0.00009 -0.00102 0.00002 -0.00098 0.00035 0.00026 0.00016 0.00190 0.00120 0.00117 0.00176 -0.00112 -0.00249 -0.00121 -0.00077 0.00015 -0.00081 -0.00139 -0.00048 -0.00144 -0.00091 0.00000 -0.00096 0.00431 0.00355 0.00462 0.00455 0.00379 0.00486 0.00370 0.00294 0.00401 0.00057 0.00054 -0.00032 0.00052 0.00050 -0.00036 0.00160 0.00157 0.00071 -0.00116 -0.00183 -0.00077 -0.00141 -0.00208 -0.00102 -0.00296 -0.00363 -0.00257 -0.00013 0.00008 -0.00014 -0.00019 -0.00043 0.00059 -0.00039 -0.00008 -0.00001 -0.00080 -0.00078 0.00003 0.00005 0.00007 0.00020 0.00000 0.00012 0.00007 0.00000 0.00008 -0.00044 0.00106 0.00017 -0.00060 -0.00032 0.00015 0.00059 -0.00010 -0.00038 -0.00119 -0.00110 0.00198 0.00072 -0.00038 0.00017 0.00048 -0.00061 0.00054 0.00053 -0.00117 0.00034 -0.00060 -0.00005 0.00009 0.00146 -0.00134 -0.00013 0.00027 0.00011 0.00022 0.00036 -0.00086 0.00033 -0.00008 -0.00003 0.00053 0.00012 -0.00092 -0.00053 -0.00157 -0.00016 0.00108 0.00115 0.00304 0.00178 0.00187 0.00241 -0.00164 -0.00302 -0.00157 -0.00070 0.00035 -0.00040 -0.00125 -0.00020 -0.00095 -0.00081 0.00024 -0.00051 0.00438 0.00398 0.00467 0.00449 0.00408 0.00477 0.00368 0.00327 0.00396 0.00021 -0.00026 -0.00092 -0.00014 -0.00061 -0.00127 0.00133 0.00086 0.00019 -0.00232 -0.00280 -0.00208 -0.00235 -0.00282 -0.00211 -0.00441 -0.00489 -0.00417 4.17572 4.19460 3.57260 3.57175 2.82113 2.81774 2.89964 2.90149 2.09512 2.90392 2.90494 2.08894 2.08226 2.08686 2.08375 2.08220 2.07847 2.07681 2.07935 2.07772 1.65564 2.05136 1.94875 1.76612 1.91972 1.98947 1.91482 1.92028 1.94947 1.90554 1.77847 2.00620 1.90256 1.90755 1.93199 1.85078 1.89232 1.94035 1.93305 1.91304 1.95006 1.88651 1.85628 1.92019 1.93877 1.91017 1.95479 1.84780 1.83806 1.95666 1.93014 1.93142 1.94297 1.82909 1.82724 1.97085 1.93412 1.95179 -1.00322 -3.10964 1.12043 0.99068 -1.12446 3.10898 -1.06202 3.09829 1.06809 1.03631 -1.20197 3.06501 1.09249 -3.13839 -1.00702 3.08053 -1.15035 0.98102 -1.04044 1.01186 -3.13995 -2.98816 1.22072 -0.94380 1.20089 -0.87342 -3.03794 -0.95838 -3.03269 1.08598 -1.05535 1.04015 -3.12517 1.12811 -3.05958 -0.94172 -3.00706 -0.91156 1.20630 -2.82572 1.40554 -0.79965 1.25127 -0.80066 -3.00584 -0.89408 -2.94600 1.13200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000249 0.000059 0.009223 0.002181 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.211162e-06 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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 9 10 7 8 5 6 7 9 11 8 10 12 13 14 15 16 17 18 19 20 2.2098 2.2196 1.8906 1.8902 1.4931 1.4908 1.5346 1.5354 1.1087 1.5371 1.5376 1.1054 1.1019 1.1043 1.1026 1.1019 1.0998 1.099 1.1003 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 5 4 4 4 7 7 9 4 4 4 8 8 10 3 3 3 5 5 13 3 3 3 6 6 15 1 1 1 5 5 17 2 2 2 6 6 19 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 6 7 9 11 9 11 11 8 10 12 10 12 12 5 13 14 13 14 14 6 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 94.8863 117.4736 111.6458 101.2257 110.0101 113.9795 109.6775 110.0296 111.7184 109.2477 101.9619 114.8335 108.9674 109.3166 110.6852 106.0141 108.4567 111.1426 110.7253 109.6764 111.7106 108.1234 106.3594 110.0135 111.0 109.5214 112.0089 105.8559 105.3067 112.096 110.5684 110.7115 111.3049 104.8038 104.6945 112.8909 110.8101 111.882 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 8 8 8 7 7 7 6 6 6 5 5 5 4 4 4 9 9 9 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 10 10 10 12 12 12 4 4 4 8 8 8 12 12 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 5 13 14 6 15 16 7 9 11 8 10 12 3 13 14 3 13 14 3 13 14 1 17 18 1 17 18 1 17 18 3 15 16 3 15 16 3 15 16 2 19 20 2 19 20 2 19 -57.45 -178.0791 64.205 56.6999 -64.493 177.9574 -60.9511 177.4119 61.059 59.4696 -68.6949 175.7025 62.6353 -179.8367 -57.6749 176.5733 -65.8987 56.2631 -59.5662 57.9619 -179.8763 -171.4601 69.7139 -54.3436 68.5488 -50.2772 -174.3348 -55.1216 -173.9476 61.9948 -60.479 59.611 -179.0062 64.6437 -175.2664 -53.8836 -172.3678 -52.2778 69.105 -161.7687 80.6919 -45.6972 71.8271 -45.7124 -172.1014 -50.974 -168.5134 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 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1.00027 -0.16003 0.16909 0.81869 -0.52728 -0.35326 0.05904 0.99741 -0.29871 0.51059 0.03173 0.46808 0.31079 -0.39691 0.82064 -0.41139 -0.07143 0.16503 0.47757 -0.56740 0.23360 0.09881 -0.23273 -0.87727 0.42491 0.17404 0.14387 0.16694 -0.08021 0.39305 0.09219 -0.61279 0.51470 0.06313 -0.61964 -0.29460 -0.25722 1.17999 -0.52144 -1.75056 0.92181 -0.62682 0.92307 -0.92899 -0.15978 -1.16525 -0.29901 -0.23054 0.08500 -0.22963 -0.00675 0.05667 0.01280 -0.11484 -0.15354 -0.16939 -0.08970 0.08640 0.06065 0.04346 0.11476 -0.01369 -0.01588 -0.02210 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 12 H 1S 2S 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 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|12 H 1S|2S|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 1.03450 0.95508 0.90951 1.06221 0.87218 0.62300 0.84353 0.54388 0.03313 0.03540 0.02607 1.03508 0.95524 0.74271 1.04278 1.05498 0.34113 0.81889 0.83703 0.02115 0.03644 0.03556 0.74101 1.22740 0.97702 1.00855 1.06938 0.84349 1.79018 1.80939 1.79806 0.21200 0.20925 0.21110 0.59807 0.83983 0.69476 0.29785 0.87884 0.54298 1.13234 0.85940 0.94092 0.90137 0.98449 1.32436 1.12824 0.19089 0.46852 0.32506 1.17446 0.81406 0.74744 0.48999 0.82592 0.89983 0.82117 0.02206 0.03711 0.09247 1.17446 0.81405 0.74926 0.47764 0.70973 0.89288 0.94381 0.05680 0.00489 0.19641 1.17423 0.81420 0.71621 0.77827 0.83925 0.89303 0.95900 0.10873 0.12213 0.28805 1.17423 0.81421 0.71482 0.77392 0.93328 0.88360 0.87418 0.21066 0.14576 0.16018 1.17439 0.81411 0.71962 0.87104 0.81327 0.96701 0.84115 0.11956 0.34905 0.18746 1.17438 0.81419 0.71918 0.83742 0.76217 0.92177 0.94276 0.18261 0.23380 0.22715 0.51186 0.23012 0.50738 0.23123 0.50156 0.21767 0.50590 0.22815 0.50771 0.20824 0.50065 0.22607 0.50697 0.19166 0.50529 0.17898 0.50482 0.19208 0.50633 0.17869 -0.3266 0.4628 1.1532 1.2847 -105.3400 -100.4520 -98.4396 0.5175 1.1838 2.8205 -3.9294 0.9585 2.9709 0.5175 1.1838 2.8205 48.7840 -2.8747 92.2906 -5.6624 10.6764 41.9313 -0.4374 3.0705 37.3699 5.5857 -4399.3735 -1126.2072 -550.2118 369.6580 -328.2628 385.5157 105.3293 -336.8540 91.7086 -924.0854 -794.4162 -275.7494 16.4842 -114.5778 119.5155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.9375399999999 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)/rA:20IISOCCCCCCHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s5;s2s6;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.180260 0.000000 5.299323 4.719161 0.000000 4.395617 4.452691 3.221493 0.000000 3.127893 5.274343 2.824752 1.493103 0.000000 5.657900 3.125901 2.843427 1.490772 2.550594 0.000000 3.603599 5.764881 1.890610 2.504966 1.534628 3.081807 0.000000 6.101711 3.655279 1.890191 2.506196 3.070150 1.537112 2.784964 0.000000 2.209767 6.552761 4.247293 2.340847 1.535447 3.761228 2.574483 4.419514 0.000000 5.969113 2.219645 3.352444 2.469420 3.111599 1.537639 3.849934 2.590816 4.368624 0.000000 3.219834 4.988907 2.997042 2.142770 1.108694 2.838298 2.174884 3.476133 2.180120 2.808920 0.000000 6.421089 3.160812 3.814849 2.031605 3.403414 1.105405 3.997941 2.165449 4.357220 2.170425 3.792647 0.000000 3.161256 6.575682 2.436778 3.463956 2.188376 4.093461 1.101857 3.768871 2.894889 4.642845 2.514460 5.057718 0.000000 4.008640 6.307769 2.473007 2.755230 2.184939 3.405326 1.104280 2.948402 2.815157 4.500722 3.097935 4.106312 1.803581 0.000000 6.279679 4.544682 2.466785 2.760691 3.405060 2.176787 2.945961 1.102565 4.514470 3.529427 4.084781 2.451688 3.967799 2.681677 0.000000 7.114680 3.151294 2.441341 3.463172 4.078458 2.188769 3.771461 1.101854 5.476248 2.821014 4.317871 2.575625 4.667953 3.973255 1.800457 0.000000 2.724094 7.107936 4.554417 2.676796 2.199462 4.103033 2.792443 4.582026 1.099814 5.013912 3.107774 4.544504 3.184647 2.584099 4.406656 5.678015 0.000000 2.715315 6.499303 4.999973 2.518056 2.179671 3.938465 3.517706 4.915796 1.098960 4.359353 2.536344 4.373743 3.903681 3.797816 5.081530 5.913518 1.808926 0.000000 5.676646 2.717662 2.891770 2.929880 3.039591 2.211637 3.569522 2.795918 4.419866 1.100344 2.467516 3.102146 4.161767 4.415786 3.840905 3.011989 5.171214 4.561198 0.000000 5.859483 2.715447 4.263353 2.621330 3.306335 2.185017 4.392890 3.530818 4.266808 1.099437 2.907352 2.550196 5.134318 5.045622 4.348049 3.859391 5.000115 3.986694 1.822434 0.000000 1.1055644 0.1102350 0.1048882 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 129 129 129 129 129 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3403 NPrTT= 15785 LenC2= 3337 LenP2D= 11380. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 3.69D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 129 129 129 129 129 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -730.122606244181 -730.128786711663 -0.006180467482 -730.249812559442 -0.121025847779 -730.253628169070 -0.003815609628 -730.261139746376 -0.007511577306 -730.261474950535 -0.000335204159 -730.261501531223 -0.000026580688 -730.261502724275 -0.000001193052 -730.261502868082 -0.000000143808 -730.261502873850 -0.000000005767 -730.261502874040 -0.000000000190 -730.261502874090 -0.000000000050 -730.261502874092 -0.000000000002 -730.261502874 13 7.121498651996e+02 -2.908813458542e+03 8.669020281945e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451700. IVT= 70850 IEndB= 70850 NGot= 939524096 MDV= 903196377 LenX= 903196377 LenY= 903179036 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.28478427e-01 1.82061286e-01 4.53685609e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 53 53 16 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.011689168 0.001272403 -0.010071373 0.015131978 -0.005183728 0.001223557 0.022934406 0.027327133 -0.039374051 -0.016569586 -0.005091597 0.015246727 -0.010479019 -0.002819340 -0.001217203 0.013295252 -0.007570738 0.022193874 -0.022609221 0.002510345 -0.001042224 0.015096405 -0.000267671 0.024862416 -0.000722032 -0.008909722 0.012050210 -0.010466333 -0.005672240 -0.009912901 -0.005309574 0.005810230 -0.001263115 0.007374196 0.002550836 -0.012240403 0.004982227 -0.002923509 0.001778619 0.000405347 -0.003816749 0.002189212 -0.001883242 -0.002401432 -0.000947700 -0.005736861 -0.001315090 -0.001658927 0.001096457 0.003123923 -0.002714419 0.000823903 0.000973693 -0.004530491 0.002318611 0.002598184 0.001728693 0.002006254 -0.000194932 0.003699497 0.039374051 0.010785774 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -730.274751374029 -730.274806588579 -0.000055214550 -730.274802886867 0.000003701712 -730.274808330674 -0.000005443807 -730.274808379324 -0.000000048650 -730.274808397362 -0.000000018037 -730.274808397964 -0.000000000602 -730.274808398059 -0.000000000095 -730.274808398055 0.000000000004 -730.274808398059 -0.000000000004 -730.274808398 10 7.116389480745e+02 -2.882063202764e+03 8.538823113274e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451700. IVT= 70850 IEndB= 70850 NGot= 939524096 MDV= 903196377 LenX= 903196377 LenY= 903179036 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= 8515 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 O O O O O O O O O O O O O O O O O O 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 -88.092740 -18.789801 -9.985440 -9.985139 -9.958976 -9.955029 -9.941651 -9.941599 -7.693574 -5.716680 -5.712616 -5.702318 -0.954860 -0.763011 -0.754547 -0.705388 -0.671583 -0.622395 -0.618201 -0.586815 -0.563674 -0.514317 -0.460296 -0.454516 -0.438643 -0.424957 -0.405961 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15.957478 15.957889 15.956286 15.956675 18.392967 17.453823 17.459851 17.473524 2.407592 1.398543 1.762458 1.263335 1.071434 1.074541 1.194574 1.522848 1.374922 1.414770 1.237824 1.242458 1.141869 1.144514 1.249349 1.185323 1.197468 1.152543 1.205991 0.908934 1.226462 1.444826 1.963722 1.873402 1.453391 0.671813 0.573616 0.571583 1.242896 1.903217 1.256574 1.265851 1.901198 1.985941 0.461578 0.544357 0.316688 0.350819 0.494804 0.376183 1.884191 1.255716 1.422260 1.093892 1.156064 1.309789 1.212965 1.272985 1.120033 1.351719 1.280728 1.313203 1.296049 1.239961 1.262921 1.543853 1.320201 1.366073 1.559763 1.645537 1.526472 1.420092 1.605018 1.838349 1.679875 1.800566 1.691513 2.234869 2.041298 1.901140 2.152212 2.243880 1.851796 2.035862 2.524747 2.639909 2.179643 2.320058 1.908445 2.005525 1.223628 1.427368 1.405813 1.482988 2.422506 2.572018 2.894806 2.568456 3.068304 2.877622 2.791365 2.662868 3.024606 2.749512 2.622282 2.727270 2.689278 2.748294 2.650526 2.645719 2.924112 2.874394 2.989232 5.192399 13.874606 13.861085 13.869800 29.718641 2.770671 2.787487 57.408978 57.412151 57.396186 57.387240 57.365364 57.384473 105.844957 495.210471 7.116389480745D+02 PT558.800S 2018-01-20T16:12:27.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 I I S O C C C C C C H H H H H H H H H H 0.061519 0.079021 0.250859 -0.255569 0.075499 -0.019934 -0.693097 -0.684832 -0.856664 -0.815428 0.258016 0.261387 0.280762 0.265950 0.284055 0.273276 0.301372 0.315733 0.303102 0.314975 0.00000 -9.95503 -9.94165 -9.94160 -7.69357 -5.71668 -5.71262 -5.70232 -0.95486 -0.76301 -0.75455 -0.70539 -0.67158 -0.62239 -0.61820 -0.58681 -0.56367 -0.51432 -0.46030 -0.45452 -0.43864 -0.42496 -0.40596 -0.40005 -0.37625 -0.36642 -0.34769 -0.33953 -0.32944 -0.31597 -0.30501 -0.27626 -0.24715 -0.24019 -0.23822 -0.23531 -0.23358 -0.20504 -0.09064 -0.07657 -0.01227 -0.00086 0.02036 0.02909 0.03333 0.03510 0.04038 0.05138 0.07248 0.09419 0.10105 0.10614 0.11142 0.12095 0.12885 0.13535 0.14982 0.15651 0.16101 0.17757 0.17836 0.18822 0.19356 0.21616 0.25593 0.26688 0.27833 0.28865 0.29703 0.31534 0.32497 0.33167 0.34187 0.35179 0.37427 0.38172 0.39415 0.40348 0.41435 0.44262 0.49075 0.50078 0.53793 0.60265 0.64972 0.66688 0.70355 0.70932 0.74931 0.75879 0.77273 0.79094 0.80042 0.86125 0.89380 0.90441 0.93886 0.97004 0.97705 1.00514 1.02067 1.05992 1.07806 1.09787 1.11703 1.14583 1.15958 1.18712 1.20611 1.26557 1.39279 1.68731 5.13723 5.14930 5.22373 7.41501 12.20990 12.54062 22.40316 22.47174 22.54647 22.58125 22.58946 22.62865 41.50623 191.66060 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.09274 -18.78980 -9.98544 -9.98514 -9.95898 -9.95503 -9.94165 -9.94160 -7.69357 -5.71668 -5.71262 -5.70232 -0.95486 -0.76301 -0.75455 -0.70539 -0.67158 -0.62239 -0.61820 -0.58681 -0.56367 -0.51432 -0.46030 -0.45452 -0.43864 -0.42496 -0.40596 -0.40005 -0.37625 -0.36642 -0.34769 -0.33953 -0.32944 -0.31597 -0.30501 -0.27626 -0.24715 -0.24019 -0.23822 -0.23531 -0.23358 -0.20504 -0.09064 -0.07657 -0.01227 -0.00086 0.02036 0.02909 0.03333 0.03510 0.04038 0.05138 0.07248 0.09419 0.10105 0.10614 0.11142 0.12095 0.12885 0.13535 0.14982 0.15651 0.16101 0.17757 0.17836 0.18822 0.19356 0.21616 0.25593 0.26688 0.27833 0.28865 0.29703 0.31534 0.32497 0.33167 0.34187 0.35179 0.37427 0.38172 0.39415 0.40348 0.41435 0.44262 0.49075 0.50078 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|12 H 1S|2S|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 1.03594 0.95367 0.90289 1.05933 0.86921 0.63499 0.84555 0.56074 0.03293 0.03605 0.02587 1.03645 0.95316 0.72393 1.04770 1.05714 0.34942 0.83933 0.85185 0.01992 0.03810 0.03736 0.74106 1.22732 0.97811 1.00806 1.07536 0.86984 1.78927 1.80895 1.79653 0.21255 0.20968 0.21167 0.57955 0.82900 0.66979 0.34487 0.90592 0.55341 1.13245 0.85932 0.94748 0.92058 0.96177 1.31310 1.11647 0.21357 0.46854 0.34178 1.17450 0.81407 0.74717 0.50101 0.81423 0.89330 0.82111 0.00828 0.04508 0.09795 1.17452 0.81405 0.74994 0.50046 0.69351 0.88778 0.94243 0.06390 0.01113 0.17943 1.17432 0.81420 0.71577 0.78556 0.81007 0.88691 0.95181 0.13443 0.12467 0.26149 1.17432 0.81421 0.71528 0.78151 0.93566 0.87327 0.83995 0.21190 0.14099 0.15676 1.17445 0.81412 0.72397 0.85487 0.80514 0.96711 0.82126 0.12281 0.33129 0.19472 1.17447 0.81418 0.72555 0.82150 0.72128 0.92668 0.94284 0.18498 0.22793 0.22613 0.51342 0.24047 0.51324 0.22544 0.50543 0.22272 0.50697 0.23300 0.50877 0.21101 0.50496 0.22773 0.50774 0.19522 0.50681 0.17909 0.50562 0.19370 0.50703 0.18192 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 I I S O C C C C C C H H H H H H H H H H 0.042821 0.045639 0.189060 -0.275054 0.083312 -0.017148 -0.659227 -0.643835 -0.809731 -0.765541 0.246108 0.261324 0.271842 0.260024 0.280220 0.267311 0.297041 0.314103 0.300679 0.311052 0.00000 -1.87271320e-01 1.66778737e-01 4.89394917e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4760 0.4239 1.2439 1.3977 -106.0831 -100.4655 -98.6689 0.9002 1.3860 2.8045 -4.3440 1.2737 3.0702 0.9002 1.3860 2.8045 41.3743 -12.8030 101.5791 -7.5324 8.5062 45.2018 -2.0946 1.1412 40.6885 5.1413 -4655.5954 -1115.6727 -580.5909 398.6230 -326.1553 409.7619 112.4291 -328.7880 97.5556 -970.9347 -842.5636 -278.1392 19.5741 -114.1140 125.2360 0 -730.2748084 2.319E-9 1.17E-4 -3.2296296,0.9469794,2.2826503,0.6692505,1.03042,2.0850498 C01 [X(C6H10I2O1S1)] -0.1872713 0.1667787 0.4893949 @ -0.000014108 -0.000037585 0.000025161 0.000008305 -0.000016826 -0.000044087 -0.000039671 0.000002226 0.000109963 -0.000222299 -0.000034795 -0.000220707 0.000007821 0.000064371 0.000102533 0.000477658 0.000210925 -0.000136867 0.000194505 -0.000173800 -0.000051834 -0.000203480 -0.000250592 -0.000138134 0.000028323 -0.000012512 -0.000097802 -0.000026128 0.000059862 0.000259020 -0.000035233 -0.000043797 0.000027210 -0.000092526 -0.000028443 -0.000056766 -0.000052488 0.000075861 0.000056973 -0.000045012 0.000088301 -0.000026349 0.000083602 0.000067944 0.000021090 0.000024410 0.000151452 0.000017140 0.000013715 -0.000021988 0.000100184 -0.000004806 0.000019969 0.000134050 -0.000067687 -0.000084914 -0.000023859 -0.000034900 -0.000035657 -0.000056917 373.9375399999999 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)/rA:20IISOCCCCCCHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s5;s2s6;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000243605 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H10I2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 373.9375399999999 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)/rA:20IISOCCCCCCHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s5;s2s6;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8296.inp" -scrdir="/scratch/" chk=000243605-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 000243605 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 127 127 32 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 31.9720718 15.9949146 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 5 5 0 0 0 0 0 0 0 0 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 (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| 0.000530 0.000151 0.085449 0.021257 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.949223e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 586.2671291284 130 282 130 42 42 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.9375399999999 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)/rA:20IISOCCCCCCHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s5;s2s6;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.180260 0.000000 5.299324 4.719162 0.000000 4.395617 4.452691 3.221494 0.000000 3.127893 5.274343 2.824752 1.493103 0.000000 5.657901 3.125901 2.843427 1.490773 2.550595 0.000000 3.603599 5.764881 1.890610 2.504967 1.534629 3.081807 0.000000 6.101711 3.655280 1.890190 2.506197 3.070150 1.537111 2.784964 0.000000 2.209768 6.552761 4.247293 2.340847 1.535446 3.761228 2.574483 4.419514 0.000000 5.969114 2.219644 3.352444 2.469421 3.111599 1.537639 3.849935 2.590816 4.368624 0.000000 3.219834 4.988907 2.997043 2.142771 1.108694 2.838298 2.174884 3.476133 2.180120 2.808920 0.000000 6.421090 3.160812 3.814849 2.031605 3.403414 1.105405 3.997941 2.165449 4.357220 2.170426 3.792647 0.000000 3.161256 6.575682 2.436778 3.463957 2.188376 4.093461 1.101857 3.768871 2.894889 4.642845 2.514459 5.057718 0.000000 4.008640 6.307768 2.473006 2.755230 2.184938 3.405326 1.104280 2.948401 2.815156 4.500723 3.097934 4.106311 1.803582 0.000000 6.279679 4.544682 2.466784 2.760691 3.405059 2.176787 2.945960 1.102565 4.514469 3.529427 4.084780 2.451688 3.967799 2.681676 0.000000 7.114680 3.151294 2.441341 3.463172 4.078458 2.188768 3.771461 1.101854 5.476248 2.821014 4.317871 2.575624 4.667953 3.973254 1.800457 0.000000 2.724094 7.107936 4.554417 2.676796 2.199462 4.103033 2.792444 4.582026 1.099814 5.013912 3.107773 4.544504 3.184647 2.584099 4.406656 5.678015 0.000000 2.715315 6.499303 4.999972 2.518055 2.179670 3.938466 3.517706 4.915795 1.098960 4.359354 2.536343 4.373743 3.903681 3.797816 5.081530 5.913518 1.808926 0.000000 5.676647 2.717661 2.891770 2.929880 3.039592 2.211636 3.569522 2.795918 4.419865 1.100344 2.467517 3.102146 4.161767 4.415785 3.840904 3.011989 5.171214 4.561199 0.000000 5.859483 2.715446 4.263353 2.621330 3.306335 2.185016 4.392889 3.530818 4.266808 1.099437 2.907352 2.550196 5.134317 5.045621 4.348048 3.859391 5.000115 3.986694 1.822434 0.000000 C6H10I2OS 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 0 373.9375399999999 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)/rA:20IISOCCCCCCHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s5;s2s6;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 1.1055640 0.1102350 0.1048882 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= 3403 NPrTT= 15785 LenC2= 3337 LenP2D= 11380. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 3.69D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 129 129 129 129 129 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -730.141982088337 -730.137325772790 0.004656315547 -730.261118040486 -0.123792267696 -730.264421532988 -0.003303492502 -730.274210498062 -0.009788965074 -730.274765777846 -0.000555279784 -730.274794041361 -0.000028263515 -730.274796259229 -0.000002217869 -730.274796573993 -0.000000314763 -730.274796585376 -0.000000011383 -730.274796586096 -0.000000000720 -730.274796586133 -0.000000000038 -730.274796586154 -0.000000000020 -730.274796586 13 7.116389219730e+02 -2.882063083253e+03 8.538822355651e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451912. IVT= 71062 IEndB= 71062 NGot= 939524096 MDV= 903196165 LenX= 903196165 LenY= 903178824 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523762 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387006. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.87D-15 1.59D-09 XBig12= 2.87D+02 6.73D+00. AX will form 63 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.87D-15 1.59D-09 XBig12= 3.11D+01 1.13D+00. 60 vectors produced by pass 2 Test12= 5.87D-15 1.59D-09 XBig12= 6.09D-02 4.86D-02. 60 vectors produced by pass 3 Test12= 5.87D-15 1.59D-09 XBig12= 2.80D-05 8.17D-04. 38 vectors produced by pass 4 Test12= 5.87D-15 1.59D-09 XBig12= 2.81D-09 5.15D-06. 3 vectors produced by pass 5 Test12= 5.87D-15 1.59D-09 XBig12= 1.94D-13 4.72D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 284 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.564 1.773 87.355 12.945 -3.218 89.175 324.266 6.071 131.313 32.375 -13.134 169.963 (Enter /mnt/data/applications/G09/g09/l716.exe) PT699.200S 2018-01-20T16:15:43.000+01:00 -88.09274 -18.78981 -9.98544 -9.98514 -9.95898 -9.95503 -9.94165 -9.94160 -7.69357 -5.71668 -5.71261 -5.70231 -0.95487 -0.76301 -0.75455 -0.70539 -0.67158 -0.62240 -0.61820 -0.58681 -0.56368 -0.51432 -0.46030 -0.45452 -0.43865 -0.42496 -0.40596 -0.40005 -0.37625 -0.36642 -0.34769 -0.33953 -0.32944 -0.31597 -0.30501 -0.27626 -0.24714 -0.24019 -0.23822 -0.23530 -0.23357 -0.20504 -0.09064 -0.07657 -0.01227 -0.00086 0.02035 0.02910 0.03332 0.03510 0.04039 0.05137 0.07247 0.09419 0.10104 0.10615 0.11142 0.12095 0.12885 0.13535 0.14983 0.15651 0.16102 0.17758 0.17835 0.18823 0.19357 0.21616 0.25593 0.26689 0.27833 0.28865 0.29705 0.31534 0.32498 0.33167 0.34186 0.35178 0.37425 0.38172 0.39416 0.40347 0.41435 0.44265 0.49072 0.50078 0.53791 0.60264 0.64971 0.66686 0.70356 0.70929 0.74931 0.75869 0.77275 0.79091 0.80039 0.86123 0.89379 0.90442 0.93887 0.97005 0.97705 1.00514 1.02067 1.05992 1.07806 1.09788 1.11703 1.14582 1.15958 1.18712 1.20611 1.26558 1.39278 1.68731 5.13722 5.14929 5.22373 7.41501 12.20987 12.54060 22.40316 22.47174 22.54646 22.58125 22.58946 22.62865 41.50622 191.66061 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 I I S O C C C C C C H H H H H H H H H H 0.042788 0.045636 0.188922 -0.275048 0.083247 -0.017296 -0.659116 -0.643642 -0.809617 -0.765474 0.246090 0.261333 0.271835 0.260006 0.280179 0.267293 0.297038 0.314106 0.300669 0.311051 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 I I S O C C C C C C 0.042788 0.045636 0.188922 -0.275048 0.329337 0.244037 -0.127274 -0.096169 -0.198473 -0.153755 0.00000 -1.32425770e-01 1.30505949e-01 5.17633998e-01 2.03563545e+02 1.77306555e+00 8.73547204e+01 1.29453726e+01 -3.21755048e+00 8.91747684e+01 -3.5887 -0.0020 -0.0017 -0.0008 5.7148 19.4655 28.8113 49.8871 86.0516 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6776 49.7721 86.0093 113.1172 127.2769 151.2883 196.9599 223.1219 269.7073 336.6861 376.0195 407.1951 438.6327 544.1649 581.7066 623.8455 692.7633 708.4003 759.1238 808.7614 823.7906 851.9094 922.2164 953.0094 976.2977 991.8653 1079.9481 1102.6417 1110.3534 1117.9543 1190.8389 1207.6084 1211.1368 1212.3501 1241.6180 1268.9754 1315.4608 1328.3125 1337.0528 1342.5723 1417.5442 1425.8096 1429.5057 1442.1397 2993.7678 3022.7588 3027.9945 3040.3890 3061.2695 3068.9619 3108.9618 3112.5630 3155.1779 3158.9788 13.0879 7.6340 7.3922 3.7191 6.7585 2.9602 4.0592 3.3904 5.0251 3.8728 3.4906 3.4330 2.7983 3.9462 5.1213 5.5075 4.1328 3.0245 3.7339 1.9965 1.6032 2.0632 2.1513 2.0775 2.1894 2.0959 2.0177 1.9497 1.2508 1.3121 1.4140 1.1774 1.2706 1.2050 1.2565 1.3615 1.2086 1.1619 1.3823 1.4349 1.0894 1.0920 1.1015 1.0967 1.0846 1.0600 1.0702 1.0738 1.0559 1.0561 1.1051 1.1062 1.1102 1.1102 0.0063 0.0111 0.0322 0.0280 0.0645 0.0399 0.0928 0.0994 0.2154 0.2587 0.2908 0.3354 0.3172 0.6885 1.0210 1.2629 1.1686 0.8943 1.2678 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