Gaussian 09 GINC-KIMIK2065 CBGUSER 000026706 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.98029999999994 0 1 AuxInfo=1/0/N:9,10,6,7,8,4,5,1,2,3/E:(1,2)(8,9)/rA:22ClClOCCCCCCCHHHHHHHHHHHH/rB:;;s3;s1s2s4;s4s5;s3;s7;s8;s8;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2567.inp" -scrdir="/scratch/" chk=000026706.chk nprocshared=4 mem=3GB #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 000026706 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 3 3 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 (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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 5 4 7 5 6 11 6 12 13 8 14 15 9 10 16 17 18 19 20 21 22 1.7595 1.7621 1.4211 1.4216 1.5081 1.5076 1.0873 1.5005 1.084 1.0841 1.5312 1.0969 1.0972 1.5302 1.5271 1.0974 1.0953 1.0954 1.0949 1.0951 1.0952 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 5 6 1 1 1 2 2 4 4 5 5 12 3 3 3 8 8 14 7 7 7 9 9 10 8 8 8 17 17 18 8 8 8 20 20 21 3 4 4 4 4 4 5 5 5 5 5 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 7 5 6 11 11 11 2 4 6 4 6 12 13 12 13 13 8 14 15 14 15 15 9 10 16 10 16 16 17 18 19 18 19 19 20 21 22 21 22 22 111.5255 118.1725 116.3031 117.3856 117.7284 114.6674 113.2691 119.3203 118.0168 118.3629 117.9531 117.9602 117.4577 118.9008 118.9019 113.4999 109.9115 109.0305 109.4063 109.5979 110.4314 108.4313 111.3551 110.4144 108.5234 110.3391 107.3726 108.7334 110.7256 111.2243 111.1953 107.9913 107.5353 108.0182 110.8153 110.8054 111.3092 107.7289 108.0119 108.0313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 3 3 11 11 3 3 11 11 1 1 2 2 3 3 3 14 14 14 15 15 15 7 7 7 10 10 10 16 16 16 7 7 7 9 9 9 16 16 16 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 7 7 7 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 6 11 8 14 15 1 2 1 2 12 13 12 13 12 13 12 13 9 10 16 9 10 16 9 10 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 111.966 179.9939 -38.7112 -179.3165 60.5307 -57.9004 -1.7765 -146.6727 148.8001 3.9038 0.3277 142.0097 -142.0113 -0.3292 2.0112 -143.5818 144.099 -1.494 60.8689 -176.1931 -57.1078 -179.323 -56.385 62.7002 -59.9315 63.0064 -177.9083 179.7004 59.6194 -60.8117 56.7193 -63.3616 176.2072 -61.6312 178.2879 57.8567 178.2489 58.7138 -61.5276 -58.2227 -177.7578 62.0009 59.2912 -60.2439 179.5148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 132 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 22 22 22 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= 4278 NPrTT= 20344 LenC2= 3932 LenP2D= 12878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.14D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00359 0.00391 0.00964 0.01390 0.02381 0.03027 0.03206 0.03619 0.04070 0.04185 0.04634 0.04790 0.04984 0.05357 0.05459 0.05526 0.05595 0.05623 0.05829 0.10492 0.11492 0.11561 0.13664 0.15579 0.15960 0.15999 0.16004 0.16027 0.16047 0.16095 0.16508 0.16990 0.17669 0.19427 0.21562 0.22176 0.23685 0.25178 0.27786 0.29009 0.29386 0.29486 0.29703 0.30150 0.32075 0.33933 0.34023 0.34038 0.34194 0.34197 0.34220 0.34241 0.34265 0.34740 0.35243 0.35514 0.35803 0.39780 0.43322 RFO step: Lambda=-2.66525458D-07. 1 2 3 0.00210532 0.00000225 0.00000000 0.00000191 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.47242 3.49668 2.68116 2.80872 2.90191 2.91429 2.08093 2.86930 2.06768 2.06537 2.90261 2.10081 2.09724 2.92040 2.92422 2.09515 2.08891 2.09208 2.08439 2.08782 2.09067 2.09218 1.97394 2.10082 2.02393 2.02268 2.01372 2.06467 1.96695 2.08506 2.07231 2.05914 2.06146 2.02443 2.07058 2.03245 2.06925 2.01914 1.88280 1.89948 1.90682 1.93690 1.93532 1.90196 1.94124 1.91124 1.86989 1.94611 1.89502 1.89821 1.93215 1.93138 1.93484 1.88410 1.89482 1.88493 1.92716 1.95199 1.93639 1.88243 1.87739 1.88586 1.59172 2.77667 -0.97007 3.14070 1.03772 -1.03715 -0.07814 -2.57958 2.48644 -0.01499 -0.07624 2.44844 -2.59759 -0.07291 0.05889 -2.47686 2.54349 0.00774 1.10597 -3.01835 -0.96251 -3.09788 -0.93902 1.11683 -0.98140 1.17746 -3.04988 -3.07794 1.11703 -0.97399 1.06638 -1.02185 -3.11286 -1.02464 -3.11286 1.07931 3.13273 1.03641 -1.07061 -0.99445 -3.09078 1.08539 1.09467 -1.00166 -3.10867 -0.00014 -0.00010 0.00003 0.00008 0.00004 -0.00001 0.00004 0.00006 0.00003 0.00002 0.00001 0.00003 0.00006 0.00004 0.00000 0.00003 0.00003 0.00002 0.00001 0.00002 0.00003 0.00003 -0.00007 0.00004 0.00002 -0.00002 -0.00002 -0.00002 0.00006 -0.00001 0.00000 -0.00002 -0.00005 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00005 0.00001 -0.00006 -0.00005 -0.00004 -0.00002 0.00000 -0.00004 0.00001 -0.00001 0.00004 0.00002 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00049 -0.00055 0.00013 -0.00025 -0.00018 -0.00001 -0.00008 -0.00019 0.00000 -0.00004 0.00000 -0.00003 -0.00002 0.00005 -0.00014 0.00000 0.00000 -0.00004 -0.00001 -0.00005 -0.00001 -0.00003 -0.00004 0.00013 -0.00011 0.00005 0.00002 -0.00012 0.00004 0.00006 -0.00010 0.00002 -0.00009 0.00038 -0.00007 -0.00006 0.00003 -0.00016 0.00000 -0.00001 0.00006 -0.00011 0.00007 -0.00002 0.00009 -0.00003 0.00019 -0.00005 -0.00011 -0.00007 0.00006 0.00010 0.00004 -0.00002 -0.00014 -0.00003 -0.00007 -0.00001 0.00005 -0.00001 0.00006 -0.00001 0.00148 0.00142 0.00111 0.00012 0.00026 0.00025 -0.00010 -0.00029 0.00027 0.00008 -0.00043 -0.00025 -0.00018 0.00001 -0.00034 0.00002 -0.00056 -0.00019 0.00018 0.00015 0.00015 0.00011 0.00008 0.00008 0.00006 0.00003 0.00003 0.00007 0.00000 -0.00004 0.00009 0.00002 -0.00002 0.00029 0.00022 0.00017 0.00014 0.00021 0.00020 0.00019 0.00027 0.00025 -0.00003 0.00004 0.00003 -0.00030 -0.00017 0.00001 0.00040 0.00017 -0.00020 0.00016 0.00038 0.00006 0.00007 -0.00003 0.00008 0.00012 0.00006 0.00013 0.00006 0.00006 0.00005 0.00004 0.00009 0.00007 0.00007 -0.00029 0.00044 0.00008 -0.00018 -0.00029 -0.00001 0.00036 -0.00001 0.00006 -0.00018 -0.00034 -0.00005 0.00045 -0.00035 0.00016 -0.00014 0.00006 -0.00020 0.00033 0.00001 -0.00019 0.00000 0.00009 -0.00010 -0.00019 0.00006 0.00021 -0.00007 -0.00018 0.00002 -0.00001 -0.00002 0.00011 0.00009 0.00000 0.00015 -0.00010 0.00003 -0.00005 -0.00004 -0.00042 -0.00007 -0.00024 0.00124 0.00131 0.00123 -0.00003 -0.00044 -0.00017 -0.00058 -0.00092 -0.00055 -0.00068 -0.00030 -0.00022 0.00040 0.00004 0.00065 0.00151 0.00157 0.00132 0.00130 0.00137 0.00112 0.00118 0.00125 0.00100 0.00053 0.00066 0.00054 0.00056 0.00068 0.00057 0.00048 0.00060 0.00049 0.00195 0.00181 0.00182 0.00203 0.00189 0.00190 0.00227 0.00213 0.00214 -0.00079 -0.00072 0.00014 0.00015 0.00000 -0.00021 0.00008 0.00019 0.00006 0.00003 -0.00003 0.00005 0.00010 0.00011 -0.00001 0.00006 0.00005 0.00002 0.00003 0.00004 0.00006 0.00004 -0.00033 0.00056 -0.00003 -0.00013 -0.00027 -0.00012 0.00040 0.00005 -0.00004 -0.00017 -0.00043 0.00033 0.00038 -0.00041 0.00019 -0.00030 0.00006 -0.00021 0.00039 -0.00010 -0.00012 -0.00002 0.00018 -0.00014 0.00000 0.00000 0.00009 -0.00014 -0.00012 0.00012 0.00003 -0.00004 -0.00004 0.00005 -0.00007 0.00014 -0.00006 0.00002 0.00001 -0.00004 0.00106 0.00135 0.00087 0.00136 0.00157 0.00148 -0.00013 -0.00074 0.00011 -0.00050 -0.00136 -0.00079 -0.00086 -0.00029 -0.00056 0.00042 -0.00052 0.00046 0.00169 0.00172 0.00147 0.00141 0.00144 0.00120 0.00124 0.00127 0.00103 0.00060 0.00066 0.00050 0.00065 0.00071 0.00054 0.00077 0.00082 0.00066 0.00209 0.00202 0.00202 0.00222 0.00215 0.00215 0.00224 0.00218 0.00217 3.47163 3.49596 2.68130 2.80887 2.90191 2.91407 2.08101 2.86949 2.06774 2.06540 2.90259 2.10086 2.09735 2.92051 2.92421 2.09521 2.08897 2.09210 2.08442 2.08786 2.09073 2.09223 1.97361 2.10139 2.02390 2.02254 2.01345 2.06455 1.96735 2.08511 2.07227 2.05897 2.06103 2.02477 2.07096 2.03204 2.06944 2.01884 1.88287 1.89927 1.90721 1.93679 1.93520 1.90194 1.94141 1.91110 1.86990 1.94611 1.89511 1.89807 1.93203 1.93150 1.93487 1.88406 1.89479 1.88498 1.92709 1.95213 1.93634 1.88245 1.87740 1.88581 1.59278 2.77802 -0.96920 -3.14112 1.03929 -1.03567 -0.07827 -2.58032 2.48655 -0.01550 -0.07760 2.44764 -2.59845 -0.07320 0.05833 -2.47644 2.54297 0.00820 1.10765 -3.01664 -0.96103 -3.09647 -0.93757 1.11803 -0.98016 1.17873 -3.04885 -3.07733 1.11768 -0.97349 1.06703 -1.02114 -3.11232 -1.02387 -3.11204 1.07997 3.13483 1.03843 -1.06859 -0.99223 -3.08863 1.08754 1.09692 -0.99948 -3.10650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000030 0.008141 0.002105 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.271713e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 5 4 7 5 6 11 6 12 13 8 14 15 9 10 16 17 18 19 20 21 22 1.8375 1.8504 1.4188 1.4863 1.5356 1.5422 1.1012 1.5184 1.0942 1.0929 1.536 1.1117 1.1098 1.5454 1.5474 1.1087 1.1054 1.1071 1.103 1.1048 1.1063 1.1071 -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 = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 4 3 3 3 5 6 1 1 1 2 2 4 4 5 5 12 3 3 3 8 8 14 7 7 7 9 9 10 8 8 8 17 17 18 8 8 8 20 20 21 3 4 4 4 4 4 5 5 5 5 5 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 7 5 6 11 11 11 2 4 6 4 6 12 13 12 13 13 8 14 15 14 15 15 9 10 16 10 16 16 17 18 19 18 19 19 20 21 22 21 22 22 113.0983 120.3683 115.9628 115.8907 115.3776 118.2969 112.6978 119.4653 118.7346 117.9798 118.113 115.9914 118.6356 116.4507 118.5594 115.6882 107.8766 108.8322 109.2527 110.9761 110.8859 108.9742 111.2247 109.5059 107.137 111.5039 108.5767 108.7593 110.704 110.6601 110.8584 107.9513 108.5654 107.9987 110.4184 111.8407 110.9473 107.8554 107.5666 108.0516 -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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 4 3 3 11 11 3 3 11 11 1 1 2 2 3 3 3 14 14 14 15 15 15 7 7 7 10 10 10 16 16 16 7 7 7 9 9 9 16 16 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 7 7 7 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 6 11 8 14 15 1 2 1 2 12 13 12 13 12 13 12 13 9 10 16 9 10 16 9 10 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 91.1986 159.0915 -55.5806 -180.051 59.4571 -59.4246 -4.4772 -147.799 142.4628 -0.859 -4.3683 140.285 -148.8308 -4.1774 3.374 -141.9136 145.7311 0.4435 63.3672 -172.9389 -55.1476 -177.4956 -53.8017 63.9896 -56.2304 67.4635 -174.7452 -176.3527 64.0009 -55.8054 61.0988 -58.5476 -178.3539 -58.7073 -178.3537 61.84 179.4925 59.3817 -61.3414 -56.978 -177.0888 62.1882 62.7202 -57.3906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.98029999999994 AuxInfo=1/0/N:9,10,6,7,8,4,5,1,2,3/E:(1,2)(8,9)/rA:22ClClOCCCCCCCHHHHHHHHHHHH/rB:;;s3;s1s2s4;s4s5;s3;s7;s8;s8;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.941152 0.000000 3.053971 4.039448 0.000000 2.822948 2.811497 1.421097 0.000000 1.759462 1.762117 2.513520 1.508148 0.000000 2.797744 2.799155 2.488188 1.507596 1.500481 0.000000 3.905556 4.638697 1.421564 2.350071 3.446616 3.737083 0.000000 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-0.05462 -0.02008 0.07926 0.06699 -0.04536 0.02511 0.04046 0.02368 -0.01491 -0.15594 -0.06452 -0.08432 0.08026 0.11792 0.09564 0.25740 0.11217 0.51614 -0.01093 0.48005 -0.52681 -0.39970 -0.53158 -0.34361 -0.24538 -0.35583 -0.03953 0.07062 -0.74268 0.24072 -0.10965 0.03889 -0.00063 -0.00109 -0.00156 0.00043 -0.00430 -0.00211 0.00419 -0.00069 0.00216 0.01727 -0.00354 0.00369 -0.01021 0.00684 -0.00157 0.00233 0.00079 -0.00012 0.00000 0.00000 -0.00009 -0.00024 0.00002 -0.00058 0.00013 -0.00016 0.00352 0.00122 -0.00011 0.00007 -0.00004 0.00016 0.00000 0.00001 0.00017 -0.00026 -0.00103 0.00241 0.00027 0.00009 0.00108 -0.00890 -0.01594 0.00134 0.00331 -0.02933 0.00154 -0.00421 -0.04206 0.02184 0.03305 -0.08601 -0.04320 0.02819 0.07039 0.03855 -0.03346 -0.04669 0.04851 0.14284 -0.01866 -0.02200 0.04240 -0.01877 0.00960 0.01790 0.02402 0.02080 0.08335 -0.02496 0.58183 -0.25577 -0.30592 -0.13851 0.66787 0.05721 -0.25371 0.90759 0.97305 0.17247 0.35790 -0.57183 0.24814 -0.56406 0.64378 -0.18414 -1.03765 0.52893 0.11173 0.13269 0.37791 0.32431 0.13257 0.46014 0.03179 1.40188 -0.68968 -0.10409 0.73433 -0.25879 0.27059 0.09646 0.01769 -0.15072 -0.11073 -0.16951 0.44788 0.42335 0.27322 -0.04217 0.14675 0.19669 -0.21082 0.10774 0.16466 0.02993 -0.65182 0.67856 0.16333 -0.11766 -0.31455 -0.03827 -0.77891 -1.04316 -0.16303 -0.76446 -0.07178 -0.80724 1.22992 0.54320 1.20274 0.49852 0.36462 0.72964 0.24649 -0.64414 0.79126 -0.00219 0.54405 0.01347 -0.00363 0.00157 0.01269 0.00463 0.03442 0.01268 0.00372 0.00767 0.00114 -0.05958 0.02887 -0.03893 0.10307 -0.07581 0.06720 0.00600 0.00065 0.00162 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00011 -0.00003 -0.00018 -0.00036 -0.00016 -0.00005 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00131 -0.00112 0.00814 -0.00170 0.05010 -0.06829 -0.07951 0.01729 0.01542 -0.08722 0.01201 -0.02714 0.04411 0.01259 0.07787 0.05914 0.03304 -0.01094 -0.06266 -0.20274 -0.05366 -0.03405 0.05287 -0.06412 0.10588 0.01649 0.00093 -0.00315 0.00301 0.00852 0.00184 -0.00109 0.01140 0.00454 -0.00093 -0.00010 -0.01090 0.04951 0.02208 0.02167 -0.04259 -0.09086 -0.05339 0.01541 0.09724 -0.03575 0.03691 0.04635 -0.00925 -0.01371 0.01039 -0.00378 0.04968 -0.07930 0.05539 0.00804 0.01904 0.01862 0.01947 0.00146 -0.04159 0.00249 0.02686 0.02652 0.00294 -0.00310 -0.01801 0.03150 -0.01509 -0.00653 0.10208 0.02900 -0.00351 -0.00361 0.08973 0.09494 -0.06862 0.06060 0.04156 -0.00786 -0.05852 -0.22281 0.00069 -0.10070 -0.00131 0.15841 0.20088 0.25950 -0.08414 -0.43499 -0.25536 0.39843 0.78973 -0.14563 0.07414 0.41301 0.46909 -0.10451 -0.01614 -0.34128 -0.63577 0.25849 -0.14631 0.03384 -0.00027 -0.00183 0.00000 -0.00001 -0.00044 -0.00075 0.00592 -0.00029 0.00201 0.01839 -0.00527 0.00221 -0.00809 0.00694 -0.00112 0.00252 0.00110 -0.00001 0.00000 0.00000 -0.00007 0.00003 -0.00032 -0.00038 -0.00001 0.00016 0.00373 -0.00026 0.00013 -0.00007 0.00000 -0.00006 0.00007 0.00000 -0.00022 0.00018 -0.00326 0.00187 -0.00226 -0.00091 0.00295 -0.01348 -0.01708 0.00180 0.00128 -0.03392 0.00942 -0.00830 0.02247 0.00605 0.04375 0.03751 0.01814 -0.00391 -0.04575 -0.13248 -0.03559 -0.02964 0.06174 -0.05813 0.13024 0.02446 0.00328 -0.01419 -0.00566 -0.01854 -0.00359 0.03301 0.18837 -0.26541 0.51862 -0.22362 -0.20290 0.29781 0.42597 0.19672 -0.44678 -0.72539 -0.50204 -0.07187 1.51048 -0.31782 -0.11327 1.61201 0.09150 0.06689 -0.10117 -0.28431 -0.03840 -0.42709 0.13544 0.35511 0.12639 -0.14982 0.03971 -0.05423 0.12987 0.00706 -0.37656 0.08153 0.13945 -0.00286 -0.06436 0.06478 -0.45741 0.12902 0.80942 0.42201 -0.01036 0.02474 0.07752 -0.07976 -0.16841 0.15279 0.01683 -0.13705 -0.47729 0.59568 0.21284 -0.07706 0.05300 -0.42498 -1.13659 -0.97701 0.14165 0.88088 0.29250 -0.74187 -1.25488 -0.18943 -0.00639 -0.87707 -0.95156 0.28933 0.13296 0.61028 0.21701 -0.33763 0.23779 -0.00191 -0.01033 -0.00394 -0.00580 -0.00244 -0.02497 -0.01296 -0.00534 -0.00880 0.00273 -0.04967 0.03867 -0.02139 0.07860 -0.12210 0.03068 0.00184 -0.00104 -0.00179 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 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 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 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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 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|21 H 1S|2S|22 H 1S|2S 0.74384 1.22402 0.97437 1.01081 1.09097 0.91534 1.80242 1.78231 1.80339 0.22702 0.22869 0.22697 0.92293 0.66734 0.93507 0.92493 0.50436 0.94233 0.74383 1.22402 0.97433 1.01087 1.08776 0.91241 1.79430 1.80107 1.79299 0.22784 0.22719 0.22785 0.81808 0.90488 0.80259 0.76412 0.90318 0.72765 1.13230 0.85940 0.94340 0.89734 0.96475 1.29529 1.18709 0.14811 0.43084 0.37239 1.17429 0.81425 0.75395 0.42557 0.75668 0.91633 0.93128 -0.04849 0.14650 0.10786 1.17432 0.81407 0.73196 0.71546 0.91672 0.79699 0.88192 0.14311 0.08339 0.14135 1.17417 0.81431 0.73721 0.56249 0.91448 0.92947 0.86707 0.16654 0.21456 0.09967 1.17436 0.81412 0.74897 0.59479 0.82473 0.94174 0.84916 0.02832 0.16398 0.12395 1.17429 0.81416 0.72752 0.52980 0.85289 0.87426 0.90597 0.04433 0.04458 0.12883 1.17422 0.81432 0.72684 0.67754 0.93028 0.86437 0.92811 0.22165 0.12695 0.23456 1.17422 0.81431 0.72602 0.68270 0.89845 0.92075 0.90402 0.18688 0.21412 0.18382 0.51633 0.23033 0.50853 0.20466 0.51204 0.22062 0.52361 0.28159 0.52042 0.28187 0.51947 0.26337 0.51557 0.27484 0.51437 0.28215 0.51286 0.23996 0.51436 0.26032 0.51590 0.27183 0.51403 0.27559 -1.2245 -2.0728 0.3881 2.4386 -75.2445 -73.8700 -75.4006 -2.7388 4.4621 0.1085 -0.4061 0.9684 -0.5622 -2.7388 4.4621 0.1085 -92.6864 -34.5992 34.8341 -23.7982 -16.8950 24.4438 -21.5386 -8.1089 10.6691 -1.3782 -2710.8295 -534.5376 -356.7029 -60.6564 73.1867 -29.3712 -9.1919 77.1416 -7.9237 -541.0950 -504.1178 -155.5620 -8.5720 24.5924 -14.8415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.98029999999994 AuxInfo=1/0/N:9,10,6,7,8,4,5,1,2,3/E:(1,2)(8,9)/rA:22ClClOCCCCCCCHHHHHHHHHHHH/rB:;;s3;s1s2s4;s4s5;s3;s7;s8;s8;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.069907 0.000000 3.180945 4.158709 0.000000 2.917306 2.906579 1.418806 0.000000 1.837526 1.850363 2.564007 1.535627 0.000000 2.892160 2.894314 2.511396 1.542173 1.518369 0.000000 3.693327 4.654589 1.486312 2.424197 3.379201 3.807855 0.000000 4.618502 6.113341 2.443361 3.738729 4.678792 4.930083 1.535998 0.000000 4.240958 6.447496 2.959828 4.264490 4.840043 5.110300 2.542889 1.545408 0.000000 5.691625 7.001338 3.810329 4.935605 5.816261 6.272992 2.518156 1.547432 2.556569 0.000000 3.814479 2.945927 2.142440 1.101183 2.240586 2.280559 2.735581 4.148518 4.977917 5.134074 0.000000 2.958299 3.814013 2.660278 2.248212 2.232190 1.094168 4.075658 4.913819 4.820192 6.373755 3.163795 0.000000 3.808386 2.989336 3.413267 2.277796 2.255369 1.092948 4.675465 5.856269 6.151377 7.162627 2.588936 1.851619 0.000000 4.500893 4.784993 2.124087 2.680147 3.822442 4.198509 1.111702 2.194930 3.515380 2.724409 2.523200 4.661834 4.878949 0.000000 3.122505 4.230803 2.128057 2.685614 3.139576 3.986015 1.109813 2.192358 2.774088 2.835098 3.057619 4.316609 4.894575 1.808280 0.000000 5.290124 6.613754 2.605385 3.944731 5.114870 5.047295 2.142920 1.108708 2.170071 2.174227 4.282365 4.962480 5.881400 2.519123 3.079881 0.000000 5.262547 7.548694 3.928403 5.287863 5.915578 6.083178 3.505106 2.195019 1.105405 2.823164 5.976392 5.695893 7.108554 4.363751 3.809501 2.507234 0.000000 3.890768 6.270202 3.428512 4.532027 4.806737 5.374402 2.834304 2.195725 1.107083 2.802805 5.261035 5.157144 6.447639 3.835652 2.612519 3.097495 1.789388 0.000000 3.748346 6.088329 2.592257 3.841591 4.339731 4.399722 2.770337 2.195177 1.103012 3.518351 4.711210 3.938373 5.444946 3.810692 3.065161 2.528781 1.793031 1.787991 0.000000 6.492210 8.030387 4.623836 5.860648 6.749363 7.114678 3.485415 2.192734 2.786335 1.104826 6.122047 7.091637 8.029035 3.751224 3.836989 2.533624 2.600202 3.115552 3.810722 0.000000 6.276582 7.127023 4.107534 5.081590 6.110324 6.524541 2.783263 2.211862 3.528377 1.106336 5.043330 6.762081 7.302166 2.524767 3.226054 2.521227 3.827007 3.836279 4.379235 1.787227 0.000000 5.448682 6.811915 4.178689 5.150189 5.778686 6.485618 2.786025 2.201199 2.836891 1.107137 5.372973 6.642568 7.407747 3.071800 2.650907 3.103226 3.218021 2.631493 3.836819 1.784586 1.791323 0.000000 1.6463245 0.4559809 0.4300546 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= 136 136 136 136 136 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 20344 LenC2= 3926 LenP2D= 12836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.76D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1268.35364392534 -1268.38786902355 -0.034225098208 -1268.55259829920 -0.164729275655 -1268.56307142420 -0.010473124995 -1268.58037324184 -0.017301817641 -1268.58059156318 -0.000218321339 -1268.58062771657 -0.000036153398 -1268.58062848089 -0.000000764316 -1268.58091044180 -0.000281960907 -1268.58091078031 -0.000000338515 -1268.58091075428 0.000000026029 -1268.58091086201 -0.000000107731 -1268.58091086463 -0.000000002618 -1268.58091086477 -0.000000000133 -1268.58091086478 -0.000000000015 -1268.58091086479 -0.000000000008 -1268.58091086 16 1.264995667081e+03 -4.453077995844e+03 1.192265695483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.81772434e-01 -8.15511029e-01 1.52685699e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.009100022 0.031501007 -0.000956525 0.024601134 -0.011055600 -0.026872904 0.018196989 0.000458428 0.021665356 -0.013502999 -0.001267274 0.008794471 -0.001088182 -0.007943324 0.010057409 0.008200750 -0.002862650 0.017507769 -0.021929507 -0.001829654 -0.011845350 0.002131730 0.006101869 0.000047281 0.002360289 0.003449882 0.003940024 -0.000521334 -0.005252179 -0.000617717 -0.004334461 -0.005470983 -0.008565708 -0.002019753 0.006413613 0.003467304 0.005433660 -0.003895045 -0.000418362 -0.002032493 -0.010943609 -0.002721602 -0.000826479 0.003278623 -0.010317359 0.000378457 -0.004917132 0.006234681 -0.006438903 0.002213571 0.001271890 0.001661944 0.002877049 -0.006687302 0.004988338 0.001697079 0.002806445 -0.005218911 0.002491886 0.001567047 -0.001862766 -0.007792205 -0.001678544 0.000922518 0.002746648 -0.006678304 0.031501007 0.009288696 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1268.59356580115 -1268.59359139221 -0.000025591051 -1268.59358753899 0.000003853216 -1268.59359660093 -0.000009061944 -1268.59359667413 -0.000000073200 -1268.59359668060 -0.000000006470 -1268.59359668128 -0.000000000682 -1268.59359668131 -0.000000000024 -1268.59359668131 -0.000000000001 -1268.59359668 9 1.264277584246e+03 -4.430023718801e+03 1.181232205808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.711100 -100.709582 -18.783664 -10.020908 -9.983526 -9.947263 -9.932415 -9.907529 -9.888346 -9.876408 -9.189799 -9.188354 -7.016143 -7.014461 -7.001696 -7.001290 -7.000516 -6.999866 -0.961633 -0.845320 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0.38485 0.42906 0.22869 -0.35215 -0.57668 -0.85478 0.26304 1.16417 0.15141 0.31082 1.51121 -0.53044 0.43269 0.11168 -0.32362 0.10629 0.30296 -0.44643 -0.05009 0.23565 -0.11458 0.02854 -0.02045 -0.12754 0.12802 -0.32077 -0.16440 -0.11495 -0.10958 -0.17401 -0.12340 0.23298 -0.15244 0.72751 0.60554 -0.19219 0.03357 0.11331 -0.02576 -0.11876 -0.18493 0.00086 -0.14400 -0.46179 -0.70220 -0.01408 -0.00884 -0.02088 0.79996 0.79840 -0.99461 -0.05583 0.43896 0.23671 1.46705 -0.79516 -0.23655 0.40457 -0.97761 0.65042 0.11531 0.06155 0.61361 0.35791 -0.35272 0.11682 0.00077 -0.01316 -0.00331 -0.01212 -0.01110 -0.03721 -0.02003 0.01328 0.01735 -0.00178 -0.04670 0.04000 -0.00941 0.07909 -0.12338 0.01710 0.00197 0.00265 0.00343 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 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 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 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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 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|21 H 1S|2S|22 H 1S|2S 0.74385 1.22400 0.97460 1.01105 1.09137 0.92229 1.80134 1.78366 1.80201 0.22740 0.22897 0.22731 0.90539 0.67886 0.91481 0.92691 0.58292 0.93160 0.74385 1.22400 0.97454 1.01126 1.08936 0.91886 1.79358 1.79924 1.79426 0.22825 0.22770 0.22805 0.80436 0.87730 0.81462 0.78339 0.89261 0.78822 1.13238 0.85935 0.94722 0.90855 0.96550 1.31601 1.13538 0.17235 0.44355 0.36679 1.17435 0.81425 0.75293 0.45505 0.75112 0.91392 0.90779 -0.03092 0.15926 0.10168 1.17458 0.81401 0.73178 0.74847 0.87941 0.76510 0.84097 0.14161 0.10039 0.11912 1.17425 0.81431 0.73980 0.58960 0.90551 0.92788 0.84367 0.17901 0.22235 0.06423 1.17446 0.81410 0.74808 0.62079 0.81724 0.94804 0.80519 0.03826 0.16925 0.11177 1.17433 0.81417 0.72699 0.54292 0.84513 0.87448 0.89361 0.03817 0.05656 0.11547 1.17426 0.81435 0.72564 0.68804 0.92639 0.85631 0.92155 0.22895 0.12917 0.22565 1.17426 0.81434 0.72422 0.69581 0.89269 0.91599 0.89286 0.19033 0.21980 0.17914 0.51073 0.23955 0.50358 0.21559 0.50740 0.22246 0.51576 0.29096 0.51279 0.27903 0.51436 0.27200 0.51139 0.28045 0.50972 0.28959 0.50911 0.24573 0.51043 0.26621 0.51113 0.27725 0.50954 0.28210 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 Cl Cl O C C C C C C C H H H H H H H H H H H H 0.021661 0.006565 -0.247083 0.000564 -0.315449 -0.460619 -0.247187 -0.081841 -0.690310 -0.699448 0.249728 0.280827 0.270144 0.193280 0.208183 0.213640 0.208165 0.200684 0.245156 0.223364 0.211618 0.208359 0.00000 -5.25432336e-01 -6.24861463e-01 2.62987713e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3355 -1.5882 0.6684 2.1801 -75.0200 -74.0296 -76.0915 -1.8269 6.1049 0.5971 0.0270 1.0175 -1.0445 -1.8269 6.1049 0.5971 -87.7881 -14.9400 50.9258 -23.3577 -8.7717 32.5966 -19.9088 -0.0732 15.4720 -1.3964 -2680.7726 -523.1428 -428.5916 9.6318 116.6587 33.7143 -5.6284 110.3971 -0.1124 -535.8602 -510.2443 -161.3811 -4.3201 37.7176 6.7165 0 -1268.5935967 2.803E-9 6.13E-5 0.0200731,0.756473,-0.7765461,-1.3582528,4.5388741,0.4439134 C01 [X(C7H12Cl2O1)] -0.5254323 -0.6248615 0.2629877 @ 0.000014853 -0.000118944 0.000062878 -0.000047755 0.000008227 0.000100583 -0.000012973 -0.000064443 0.000156784 0.000017655 0.000123010 -0.000010509 0.000049402 0.000198322 -0.000262217 -0.000063683 -0.000162753 0.000009848 -0.000015120 -0.000000803 -0.000044965 0.000008403 0.000049467 0.000008729 0.000009658 0.000025747 0.000010436 0.000022940 -0.000037698 0.000022076 0.000003604 -0.000029186 -0.000055158 0.000038219 0.000053581 0.000003667 0.000032195 0.000020746 0.000038101 0.000002858 -0.000032410 -0.000002331 -0.000009254 0.000021884 -0.000062005 -0.000006470 -0.000045460 0.000015169 -0.000030639 -0.000008967 0.000016359 -0.000008388 0.000012555 -0.000002531 0.000008710 -0.000006484 0.000013378 -0.000014263 0.000017189 0.000012899 -0.000014599 -0.000030458 -0.000009751 0.000014647 0.000006878 -0.000021439 170.98029999999994 AuxInfo=1/0/N:9,10,6,7,8,4,5,1,2,3/E:(1,2)(8,9)/rA:22ClClOCCCCCCCHHHHHHHHHHHH/rB:;;s3;s1s2s4;s4s5;s3;s7;s8;s8;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000026706 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H12Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.98029999999994 0 1 AuxInfo=1/0/N:9,10,6,7,8,4,5,1,2,3/E:(1,2)(8,9)/rA:22ClClOCCCCCCCHHHHHHHHHHHH/rB:;;s3;s1s2s4;s4s5;s3;s7;s8;s8;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3007.inp" -scrdir="/scratch/" chk=000026706-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 000026706 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 3 3 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 (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| 0.000283 0.000077 0.057333 0.016839 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.522329e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 715.9203321907 140 312 140 48 48 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 22 22 22 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 0 170.98029999999994 AuxInfo=1/0/N:9,10,6,7,8,4,5,1,2,3/E:(1,2)(8,9)/rA:22ClClOCCCCCCCHHHHHHHHHHHH/rB:;;s3;s1s2s4;s4s5;s3;s7;s8;s8;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.069907 0.000000 3.180945 4.158709 0.000000 2.917306 2.906578 1.418806 0.000000 1.837526 1.850362 2.564007 1.535627 0.000000 2.892160 2.894314 2.511395 1.542174 1.518369 0.000000 3.693327 4.654589 1.486312 2.424198 3.379202 3.807855 0.000000 4.618502 6.113341 2.443361 3.738730 4.678792 4.930083 1.535997 0.000000 4.240957 6.447495 2.959828 4.264490 4.840044 5.110299 2.542889 1.545408 0.000000 5.691625 7.001338 3.810329 4.935605 5.816262 6.272991 2.518156 1.547431 2.556569 0.000000 3.814479 2.945927 2.142440 1.101182 2.240586 2.280559 2.735581 4.148518 4.977917 5.134074 0.000000 2.958299 3.814014 2.660279 2.248213 2.232190 1.094168 4.075659 4.913820 4.820192 6.373755 3.163795 0.000000 3.808385 2.989336 3.413268 2.277797 2.255368 1.092948 4.675466 5.856270 6.151377 7.162628 2.588936 1.851619 0.000000 4.500892 4.784992 2.124087 2.680147 3.822442 4.198509 1.111702 2.194930 3.515379 2.724409 2.523200 4.661834 4.878948 0.000000 3.122504 4.230802 2.128057 2.685614 3.139576 3.986015 1.109813 2.192358 2.774088 2.835098 3.057619 4.316609 4.894575 1.808279 0.000000 5.290124 6.613753 2.605385 3.944731 5.114870 5.047295 2.142920 1.108708 2.170072 2.174227 4.282365 4.962480 5.881400 2.519123 3.079882 0.000000 5.262547 7.548693 3.928404 5.287864 5.915578 6.083177 3.505106 2.195019 1.105405 2.823163 5.976392 5.695892 7.108554 4.363751 3.809501 2.507235 0.000000 3.890767 6.270202 3.428511 4.532027 4.806737 5.374401 2.834304 2.195724 1.107083 2.802805 5.261035 5.157144 6.447639 3.835651 2.612519 3.097495 1.789388 0.000000 3.748346 6.088328 2.592257 3.841591 4.339731 4.399722 2.770337 2.195177 1.103012 3.518350 4.711210 3.938372 5.444946 3.810691 3.065161 2.528781 1.793031 1.787991 0.000000 6.492210 8.030387 4.623836 5.860649 6.749364 7.114679 3.485415 2.192734 2.786335 1.104826 6.122048 7.091637 8.029036 3.751225 3.836990 2.533625 2.600203 3.115552 3.810723 0.000000 6.276582 7.127023 4.107534 5.081589 6.110324 6.524541 2.783263 2.211862 3.528377 1.106337 5.043330 6.762081 7.302166 2.524767 3.226055 2.521227 3.827008 3.836280 4.379235 1.787228 0.000000 5.448682 6.811915 4.178689 5.150189 5.778686 6.485618 2.786024 2.201199 2.836892 1.107137 5.372973 6.642569 7.407747 3.071800 2.650908 3.103226 3.218022 2.631493 3.836819 1.784586 1.791324 0.000000 C7H12Cl2O 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 0 170.98029999999994 AuxInfo=1/0/N:9,10,6,7,8,4,5,1,2,3/E:(1,2)(8,9)/rA:22ClClOCCCCCCCHHHHHHHHHHHH/rB:;;s3;s1s2s4;s4s5;s3;s7;s8;s8;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.6463244 0.4559809 0.4300546 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= 4278 NPrTT= 20344 LenC2= 3926 LenP2D= 12836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.76D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1268.38017711367 -1268.36326067014 0.016916443536 -1268.53516976610 -0.171909095964 -1268.54751374384 -0.012343977736 -1268.59247195339 -0.044958209555 -1268.59317191250 -0.000699959108 -1268.59327688869 -0.000104976190 -1268.59328618318 -0.000009294485 -1268.59359706296 -0.000310879782 -1268.59359686930 0.000000193653 -1268.59359738331 -0.000000514007 -1268.59359745467 -0.000000071364 -1268.59359746121 -0.000000006534 -1268.59359746217 -0.000000000964 -1268.59359746220 -0.000000000029 -1268.59359746221 -0.000000000005 -1268.59359746 16 1.264277565073e+03 -4.430023478230e+03 1.181231983504e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121511. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.40D-15 1.45D-09 XBig12= 1.03D+02 2.93D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.40D-15 1.45D-09 XBig12= 1.31D+01 6.07D-01. 66 vectors produced by pass 2 Test12= 6.40D-15 1.45D-09 XBig12= 8.48D-02 4.69D-02. 66 vectors produced by pass 3 Test12= 6.40D-15 1.45D-09 XBig12= 7.01D-05 1.37D-03. 36 vectors produced by pass 4 Test12= 6.40D-15 1.45D-09 XBig12= 7.94D-09 1.02D-05. 3 vectors produced by pass 5 Test12= 6.40D-15 1.45D-09 XBig12= 4.17D-13 8.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 303 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.356 -7.315 90.835 -1.891 -0.068 84.202 160.621 -17.169 153.133 -13.621 -3.170 141.652 (Enter /mnt/data/applications/G09/g09/l716.exe) PT590.100S 2017-04-30T11:20:45.000+02:00 -100.71110 -100.70959 -18.78367 -10.02091 -9.98352 -9.94726 -9.93242 -9.90753 -9.88834 -9.87641 -9.18980 -9.18837 -7.01615 -7.01447 -7.00170 -7.00129 -7.00053 -6.99988 -0.96163 -0.84532 -0.75721 -0.75187 -0.72631 -0.62206 -0.61346 -0.55999 -0.52531 -0.50868 -0.47963 -0.45689 -0.42421 -0.40636 -0.39620 -0.37948 -0.36427 -0.35500 -0.34777 -0.33882 -0.33058 -0.30584 -0.29401 -0.29136 -0.28394 -0.27589 -0.26663 -0.26310 -0.25761 -0.21645 -0.05531 -0.02905 0.05875 0.06327 0.08401 0.09251 0.09674 0.11795 0.12054 0.12847 0.13852 0.15234 0.15999 0.16863 0.17886 0.18047 0.18900 0.19947 0.20544 0.21567 0.22696 0.24757 0.26125 0.28077 0.28600 0.29606 0.30340 0.31186 0.32559 0.33021 0.34509 0.34971 0.36464 0.36980 0.38087 0.38502 0.40185 0.43030 0.44618 0.45761 0.48027 0.49763 0.52507 0.59214 0.61856 0.65866 0.70976 0.71407 0.73262 0.74614 0.81099 0.85602 0.85911 0.88346 0.90477 0.93259 0.94064 0.97688 1.00110 1.01980 1.03500 1.05111 1.05873 1.08711 1.11474 1.13426 1.15090 1.15845 1.17941 1.21939 1.23790 1.30987 1.33864 1.73058 5.87336 5.88236 5.88803 5.89985 5.91063 5.91745 8.63947 8.77075 22.34933 22.48358 22.54386 22.57645 22.60099 22.63067 22.66337 41.52498 217.51906 217.66176 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 Cl Cl O C C C C C C C H H H H H H H H H H H H 0.021618 0.006638 -0.247096 0.000571 -0.315469 -0.460635 -0.247193 -0.081814 -0.690310 -0.699423 0.249741 0.280833 0.270141 0.193291 0.208175 0.213621 0.208155 0.200678 0.245153 0.223355 0.211617 0.208353 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl O C C C C C C C 0.021618 0.006638 -0.247096 0.250312 -0.315469 0.090339 0.154272 0.131807 -0.036323 -0.056098 0.00000 -5.26390268e-01 -6.39857875e-01 2.21797498e-01 1.14355753e+02 -7.31486621e+00 9.08346761e+01 -1.89069823e+00 -6.82862193e-02 8.42017753e+01 -8.5696 -5.8044 -0.0026 -0.0022 0.0018 5.7144 33.5360 42.7398 68.3041 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 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1.0459 1.0761 1.0502 1.0569 1.0564 1.0358 1.0381 1.0854 1.1035 1.0995 1.0883 1.0992 1.0988 1.0989 1.0568 1.1159 0.0020 0.0047 0.0169 0.0244 0.0513 0.0403 0.0439 0.0404 0.1542 0.1765 0.1798 0.2248 0.2365 0.2819 0.4466 0.3835 0.9243 0.8741 0.8321 0.9570 1.5795 0.8589 0.6348 1.0202 0.9186 1.2128 1.2064 1.2109 0.9452 1.1428 1.6788 1.4105 1.5274 1.4746 1.1736 1.7105 1.3059 1.5883 1.5626 1.3825 1.5413 1.4214 1.5499 1.3349 1.3304 1.3822 1.3585 1.3830 5.3855 5.3878 5.4238 5.7042 5.9033 6.0774 6.0191 6.1075 6.1314 6.2088 6.0264 6.8228 0.1026 1.0162 0.3790 1.4125 4.1708 1.3303 2.7649 0.2137 0.9930 2.7444 0.6174 0.3776 0.2192 1.9078 13.0243 2.5459 24.2458 75.7868 7.3570 6.1245 5.4647 7.7546 0.7618 39.0042 5.4122 37.1284 12.0556 80.3170 29.0537 42.3728 27.0848 19.5531 16.9798 3.1050 3.5167 19.3474 7.6148 19.6727 3.3248 16.6073 7.7839 19.7564 28.6441 4.1600 1.3154 4.3667 12.9452 28.7715 48.0662 38.2711 22.0304 3.5411 40.9815 25.3695 21.4194 55.3340 61.9752 28.4159 0.8770 0.9616 17 17 8 6 6 6 6 6 6 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