Gaussian 09 GINC-G16NODEN1 G1JESUS Title ES64L-G09RevD.01 23-Aug-2021 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen FOpt #p opt freq b3lyp/gen pseudo=cards scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 338.94816919999994 0 1 AuxInfo=1/0/N:4,7,2,9,10,14,15,16,11,12,13,1,3;17/E:(4,5)(6,7,8,9,10,11)(12,13);/CRV:3.3,12-1,13-1;/rA:17OCOCHHCHCCFFFFFFCs3/rB:s1;s2;s2;s4;s4;s4;s7;s7;s7;s10;s10;s10;s9;s9;s9;s1s2s3;/rC:;;;;;;;;;;;;;;;;; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/2114521.1.iqtc04.q/Gau-19750.inp" -scrdir="/scratch/2114521.1.iqtc04.q/" mem=16GB nprocshared=12 #p opt freq b3lyp/gen pseudo=cards scrf=(smd,solvent=1,4-dioxane) nosy 1/14=-1,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=31,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=31,74=-5,75=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=31,87=11/2 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 12 16 12 1 1 12 1 12 12 19 19 19 19 19 19 133 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 132.9054290 0 0 0 0 1 1 0 1 0 0 1 1 1 1 1 1 0 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 /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 4 7 7 7 9 9 9 10 10 10 2 17 3 4 17 17 5 6 7 8 9 10 14 15 16 11 12 13 1.2531 2.9918 1.2473 1.5722 3.3873 3.1451 1.0917 1.0895 1.5341 1.0948 1.5228 1.519 1.3592 1.3564 1.3443 1.3538 1.3548 1.3563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 2 5 5 6 4 4 4 8 8 9 7 7 7 14 14 15 7 7 7 11 11 12 1 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 17 3 4 4 5 6 7 6 7 7 8 9 10 9 10 10 14 15 16 15 16 16 11 12 13 12 13 13 3 129.3671 116.1697 114.4098 106.0461 109.995 112.8013 106.9428 109.2075 111.5303 106.349 111.8548 112.5613 106.2003 107.2981 112.0863 112.8509 112.5748 111.1735 106.3475 106.7726 106.7094 110.1819 113.3393 113.4977 106.5483 106.4193 106.3774 43.1326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 4 4 2 2 17 17 3 3 -1 -2 182.6078 estimate D2E/DX2|estimate D2E/DX2 176.7984 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 1 1 1 3 3 3 3 2 2 2 5 5 5 6 6 6 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 6 7 5 6 7 1 8 9 10 8 9 10 8 9 10 14 15 16 14 15 16 14 15 16 11 12 13 11 12 13 11 12 13 98.2736 -146.4277 -21.2155 -79.3205 35.9782 161.1905 -179.6398 26.19 -89.3361 143.4115 -91.4538 153.0201 25.7676 150.5646 35.0385 -92.214 -74.9087 164.6952 45.0285 169.4745 49.0783 -70.5883 52.599 -67.7971 172.5362 -64.0688 55.2125 176.7094 52.5878 171.8691 -66.6339 168.8019 -71.9169 49.5801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 102 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= 9870 NPrTT= 36350 LenC2= 9196 LenP2D= 24021. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 292 RedAO= T EigKep= 1.56D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00429 0.00549 0.00561 0.00850 0.01013 0.01808 0.03394 0.03948 0.04907 0.04996 0.05258 0.05896 0.08086 0.08561 0.08714 0.09311 0.10026 0.13518 0.15622 0.17478 0.18099 0.18834 0.21941 0.24190 0.25009 0.25105 0.25767 0.26572 0.28789 0.29007 0.29918 0.33659 0.34317 0.34868 0.34940 0.35977 0.52890 0.53330 0.53850 0.54024 0.54735 0.56061 0.73898 0.79857 -1.24107067e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.38069 5.69214 2.37272 2.92103 6.31637 5.69759 2.06320 2.05746 2.89802 2.06285 2.88596 2.88084 2.55500 2.55247 2.55346 2.55683 2.55249 2.55263 2.20761 2.04732 2.02783 1.85338 1.91864 1.97208 1.86945 1.90015 1.94492 1.88814 1.94583 1.94997 1.85415 1.86262 1.95720 1.96876 1.96408 1.93215 1.86785 1.86310 1.86154 1.91651 1.97180 1.97376 1.86552 1.86279 1.86708 0.76374 3.14766 3.38223 1.56427 -2.70231 -0.51752 -1.54829 0.46831 2.65310 2.89835 0.60407 -1.42851 2.64930 -1.45051 2.80009 0.59472 2.77456 0.74198 -1.46339 -1.24651 2.92116 0.83989 2.98348 0.86797 -1.21331 0.95489 -1.16063 3.04129 -1.11690 0.96375 3.08781 0.94366 3.02432 -1.13481 2.96713 -1.23540 0.88866 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00077 -0.00002 -0.00004 -0.00006 0.00051 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00004 -0.00002 0.00006 0.00002 -0.00005 -0.00002 0.00008 -0.00004 0.00001 0.00001 -0.00001 -0.00005 0.00003 0.00000 0.00003 0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00030 -0.00021 -0.00027 -0.00019 -0.00022 -0.00021 -0.00013 -0.00016 0.00008 0.00022 0.00018 0.00019 0.00023 0.00019 0.00020 0.00015 0.00012 0.00012 0.00022 0.00025 0.00024 0.00020 0.00023 0.00022 0.00017 0.00020 0.00019 0.00006 0.00009 0.00006 0.00004 0.00006 0.00004 0.00009 0.00011 0.00008 0.00004 -0.00068 -0.00003 -0.00011 -0.00020 0.00029 0.00003 0.00002 0.00003 0.00000 -0.00005 0.00005 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00010 0.00005 -0.00010 0.00002 -0.00005 0.00003 -0.00001 0.00008 -0.00003 0.00003 -0.00010 -0.00005 -0.00004 -0.00011 0.00010 0.00007 0.00004 0.00004 0.00005 -0.00003 -0.00002 -0.00004 0.00001 0.00004 0.00020 -0.00015 -0.00007 -0.00015 -0.00011 -0.00013 -0.00021 -0.00016 0.00017 -0.00003 -0.00001 0.00006 -0.00004 -0.00002 0.00005 0.00010 0.00012 0.00019 0.00017 0.00011 0.00015 0.00016 0.00009 0.00014 0.00019 0.00013 0.00017 -0.00002 0.00000 0.00003 0.00007 0.00010 0.00012 0.00000 0.00003 0.00005 0.00013 -0.00145 -0.00005 -0.00015 -0.00025 0.00080 0.00001 0.00001 0.00005 -0.00001 -0.00004 0.00005 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00006 0.00007 0.00000 0.00005 0.00003 -0.00002 -0.00002 -0.00004 0.00003 -0.00001 0.00003 0.00000 0.00002 -0.00007 -0.00004 -0.00004 -0.00007 0.00007 0.00006 0.00004 0.00003 0.00003 -0.00003 0.00001 -0.00003 0.00000 0.00006 0.00050 -0.00036 -0.00034 -0.00034 -0.00033 -0.00033 -0.00033 -0.00032 0.00025 0.00018 0.00017 0.00025 0.00018 0.00017 0.00025 0.00024 0.00023 0.00031 0.00039 0.00035 0.00039 0.00036 0.00032 0.00035 0.00037 0.00033 0.00036 0.00004 0.00009 0.00009 0.00011 0.00016 0.00016 0.00009 0.00014 0.00013 2.38081 5.69069 2.37267 2.92088 6.31612 5.69839 2.06321 2.05747 2.89806 2.06284 2.88592 2.88088 2.55498 2.55248 2.55347 2.55680 2.55248 2.55262 2.20761 2.04726 2.02790 1.85338 1.91869 1.97211 1.86943 1.90013 1.94488 1.88817 1.94582 1.95000 1.85415 1.86265 1.95713 1.96872 1.96404 1.93207 1.86792 1.86316 1.86157 1.91654 1.97183 1.97372 1.86553 1.86276 1.86708 0.76379 3.14816 3.38187 1.56393 -2.70265 -0.51785 -1.54863 0.46798 2.65278 2.89860 0.60425 -1.42834 2.64956 -1.45033 2.80027 0.59498 2.77480 0.74222 -1.46308 -1.24612 2.92152 0.84027 2.98384 0.86829 -1.21295 0.95526 -1.16029 3.04165 -1.11686 0.96384 3.08790 0.94377 3.02448 -1.13465 2.96722 -1.23526 0.88880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.001641 0.000345 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.829443e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 4 7 7 7 9 9 9 10 10 10 2 17 3 4 17 17 5 6 7 8 9 10 14 15 16 11 12 13 1.2598 3.0122 1.2556 1.5457 3.3425 3.015 1.0918 1.0888 1.5336 1.0916 1.5272 1.5245 1.352 1.3507 1.3512 1.353 1.3507 1.3508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 2 5 5 6 4 4 4 8 8 9 7 7 7 14 14 15 7 7 7 11 11 12 1 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 17 3 4 4 5 6 7 6 7 7 8 9 10 9 10 10 14 15 16 15 16 16 11 12 13 12 13 13 3 126.487 117.3028 116.1862 106.191 109.9299 112.9916 107.1118 108.8705 111.4359 108.1822 111.488 111.7249 106.2347 106.7204 112.1393 112.8015 112.5336 110.7039 107.0197 106.7479 106.6582 109.808 112.9759 113.0878 106.8864 106.7299 106.9757 43.759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 4 2 17 3 -1 180.3477 -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 1 1 1 3 3 3 3 2 2 2 5 5 5 6 6 6 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 6 7 5 6 7 1 8 9 10 8 9 10 8 9 10 14 15 16 14 15 16 14 15 16 11 12 13 11 12 13 11 12 89.6263 -154.8308 -29.6517 -88.7106 26.8323 152.0114 166.0631 34.6105 -81.8476 151.794 -83.1083 160.4336 34.0752 158.9706 42.5125 -83.8459 -71.4196 167.3702 48.1221 170.941 49.7308 -69.5174 54.7112 -66.499 174.2529 -63.9939 55.2188 176.9187 54.0678 173.2805 -65.0196 170.0041 -70.7832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 2 4 7 9 10 1 3 11 12 13 14 15 16 5 6 8 TZVP 17 Def2SVP P 1 1.00 3.3986441258e-03 1.0000000000e+00 1 8 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 9 No pseudopotential on this center. 12 9 No pseudopotential on this center. 13 9 No pseudopotential on this center. 14 9 No pseudopotential on this center. 15 9 No pseudopotential on this center. 16 9 No pseudopotential on this center. 17 55 9 F and up 2 3.1232690 -28.88430900 0.00000000 S - F 2 2 2 4.0797500 2.4174060 3.1232690 84.54773000 16.65417300 28.88430900 0.00000000 0.00000000 0.00000000 P - F 2 2 2 5.5140800 2.1603160 3.1232690 157.04905900 26.42330700 28.88430900 0.00000000 0.00000000 0.00000000 D - F 2 2 2 1.8074100 0.8581820 3.1232690 13.17275300 3.34283300 28.88430900 0.00000000 0.00000000 0.00000000 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 17 17 17 1.00e+00 60 F Grimme-D3 -0.0191373807 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.94816919999994 AuxInfo=1/0/N:4,7,2,9,10,14,15,16,11,12,13,1,3;17/E:(4,5)(6,7,8,9,10,11)(12,13);/CRV:3.3,12-1,13-1;/rA:17OCOCHHCHCCFFFFFFCs3/rB:s1;s2;s2;s4;s4;s4;s7;s7;s7;s10;s10;s10;s9;s9;s9;s1s2s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.253062 0.000000 2.260263 1.247339 0.000000 2.404111 1.572212 2.376674 0.000000 2.931462 2.147667 2.767422 1.091687 0.000000 3.235511 2.197778 2.551257 1.089480 1.752699 0.000000 2.773872 2.587398 3.677677 1.534075 2.155715 2.183369 0.000000 2.216734 2.545920 3.778315 2.120720 2.658474 3.002006 1.094787 0.000000 3.558565 3.375831 4.305818 2.532128 3.421927 2.633074 1.522830 2.108990 0.000000 4.033648 3.842548 4.871164 2.539463 2.560580 3.072209 1.519004 2.120115 2.523075 0.000000 4.093813 4.013846 5.021248 2.945496 2.514522 3.709914 2.357750 2.537070 3.697310 1.353773 0.000000 4.957648 4.456135 5.256190 2.921638 2.794735 3.026065 2.402812 3.299221 3.058925 1.354808 2.170944 0.000000 4.883092 4.922381 6.032720 3.753195 3.897220 4.244550 2.406224 2.701520 2.862111 1.356330 2.170338 2.170574 0.000000 4.692371 4.228564 4.945140 3.088831 3.841158 2.748744 2.402915 3.288548 1.359198 2.877882 4.187688 2.788871 3.192860 0.000000 4.266885 4.415844 5.451166 3.724511 4.526083 3.971643 2.396789 2.542940 1.356366 3.008980 4.147955 3.743910 2.712143 2.173693 0.000000 3.248690 3.055394 3.779185 2.780188 3.850999 2.733973 2.367521 2.674805 1.344346 3.702131 4.721579 4.213977 4.160677 2.170085 2.166917 0.000000 2.991766 3.387329 3.145062 4.957012 5.333762 5.469142 5.706648 5.193618 6.258305 6.985902 6.909162 7.788774 7.873973 7.295933 6.959228 5.497080 0.000000 0.9245137 0.1467417 0.1387907 -24.71145 -19.05962 -19.05495 -10.42900 -10.42804 -10.24793 -10.21510 -10.16973 -1.31791 -1.31296 -1.22964 -1.22713 -1.22656 -1.22270 -1.04551 -1.02160 -0.93580 -0.84139 -0.71443 -0.71121 -0.65277 -0.60521 -0.60328 -0.59729 -0.59067 -0.57647 -0.52258 -0.52192 -0.52054 -0.51613 -0.49144 -0.47855 -0.47456 -0.47058 -0.46822 -0.44875 -0.44238 -0.43666 -0.42749 -0.42544 -0.41688 -0.41468 -0.41083 -0.40986 -0.38888 -0.38302 -0.36749 -0.34680 -0.24809 -0.23851 -0.23007 -0.03131 -0.00128 -0.00093 -0.00001 0.01622 0.01686 0.01858 0.03117 0.04030 0.04155 0.04183 0.05431 0.05849 0.06894 0.08744 0.10711 0.11185 0.11548 0.12012 0.13001 0.14094 0.16224 0.16477 0.16589 0.17113 0.17288 0.17686 0.18402 0.19614 0.21004 0.21951 0.23121 0.23493 0.24605 0.26236 0.26877 0.27135 0.28211 0.28742 0.29817 0.31513 0.32091 0.32622 0.34801 0.36540 0.37125 0.38194 0.41050 0.41440 0.41662 0.43482 0.43559 0.44557 0.46233 0.46869 0.47620 0.47910 0.51559 0.52333 0.54138 0.54955 0.55369 0.56013 0.57598 0.58609 0.58837 0.61343 0.63585 0.65159 0.66003 0.67256 0.69606 0.70005 0.72065 0.73488 0.76386 0.77979 0.79249 0.80966 0.81768 0.84489 0.85436 0.87720 0.91157 0.92121 0.94045 0.96789 1.01943 1.02714 1.05819 1.09090 1.11857 1.14664 1.21761 1.23513 1.30117 1.31715 1.34054 1.35414 1.36317 1.38312 1.39390 1.42351 1.42747 1.44101 1.45207 1.46904 1.50034 1.52530 1.56041 1.56386 1.58606 1.62897 1.63554 1.65133 1.66146 1.69267 1.69938 1.70921 1.79377 1.82766 1.87856 1.92298 1.98709 2.01409 2.03889 2.13400 2.16237 2.16910 2.18308 2.20033 2.21592 2.24567 2.28042 2.31815 2.34644 2.35435 2.43552 2.47472 2.53717 2.58475 2.60816 2.66072 2.66365 2.67938 2.70567 2.71544 2.75444 2.75976 2.77714 2.79115 2.82331 2.84604 2.90915 2.93433 2.93740 2.97713 2.98547 3.01630 3.01803 3.02873 3.02972 3.03814 3.04007 3.05232 3.05752 3.06652 3.07157 3.08532 3.10611 3.15127 3.16199 3.16338 3.17508 3.18573 3.20183 3.21030 3.21479 3.23206 3.25588 3.26764 3.27558 3.28326 3.28417 3.29895 3.31052 3.31574 3.32719 3.33062 3.34146 3.35259 3.36798 3.37766 3.39605 3.39910 3.41062 3.41870 3.42889 3.44420 3.46406 3.47459 3.58452 3.62964 3.63589 3.65296 3.65730 3.67347 3.67459 3.94529 3.99029 4.01155 4.03062 4.08753 4.11783 4.16293 4.29607 4.30542 4.31949 4.58007 4.58812 4.61085 4.68701 19.60231 21.80814 21.86333 22.12462 22.14318 22.18436 43.57714 43.67048 56.88464 56.91164 56.94735 56.98908 57.05034 57.10493 13.0745 -5.7871 2.5691 14.5270 -27.2320 -93.2746 -84.3733 -20.6258 41.5486 -12.9610 41.0613 -24.9813 -16.0800 -20.6258 41.5486 -12.9610 161.5445 -156.1374 -547.4664 -15.4103 -166.8630 38.3998 79.0421 -72.9844 -189.3894 -70.5412 -1424.0255 -1642.1607 -3243.1232 59.8400 259.5147 548.9549 -98.9414 -402.3938 -111.8860 -568.0281 -274.9563 -819.5317 -405.0924 -160.3041 -19.9243 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.94816919999994 AuxInfo=1/0/N:4,7,2,9,10,14,15,16,11,12,13,1,3;17/E:(4,5)(6,7,8,9,10,11)(12,13);/CRV:3.3,12-1,13-1;/rA:17OCOCHHCHCCFFFFFFCs3/rB:s1;s2;s2;s4;s4;s4;s7;s7;s7;s10;s10;s10;s9;s9;s9;s1s2s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.259805 0.000000 2.246066 1.255589 0.000000 2.400599 1.545740 2.383011 0.000000 2.869251 2.126618 2.845370 1.091801 0.000000 3.255547 2.173025 2.522807 1.088759 1.754123 0.000000 2.812817 2.567674 3.654500 1.533566 2.151028 2.181198 0.000000 2.337682 2.609875 3.841992 2.142006 2.616623 3.037623 1.091612 0.000000 3.535978 3.277661 4.151604 2.529805 3.440456 2.669785 1.527183 2.110937 0.000000 4.120523 3.857569 4.892051 2.531121 2.580004 2.992275 1.524473 2.114990 2.532011 0.000000 4.220617 4.082391 5.129695 2.926662 2.482307 3.605970 2.356394 2.535313 3.703264 1.353014 0.000000 5.000306 4.426156 5.224387 2.901017 2.869307 2.893463 2.399166 3.289173 3.048268 1.350718 2.171819 0.000000 4.970637 4.925241 6.027651 3.739386 3.899563 4.178725 2.400768 2.673637 2.871256 1.350791 2.169677 2.171286 0.000000 4.618665 4.060181 4.690203 3.046903 3.874267 2.702989 2.400152 3.283956 1.352049 2.899670 4.198511 2.790179 3.243572 0.000000 4.301320 4.361006 5.333161 3.723076 4.526624 3.995218 2.395353 2.546967 1.350708 3.001044 4.151180 3.707817 2.702912 2.172906 0.000000 3.134715 2.909394 3.560285 2.795270 3.864953 2.866870 2.370071 2.665607 1.351235 3.714382 4.723354 4.221870 4.165085 2.169511 2.167172 0.000000 3.012150 3.342479 3.015037 4.863541 5.410839 5.264470 5.555497 5.211645 5.748360 6.995013 7.198142 7.694560 7.827768 6.646708 6.495601 4.720329 0.000000 0.9769538 0.1555824 0.1465648 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 17 MxSgA2= 17. Grimme-D3 -0.0194047476 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 Grimme-D3 -0.0193922434 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 Grimme-D3 -0.0194020732 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 Grimme-D3 -0.0193500832 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 Grimme-D3 -0.0194929386 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 Grimme-D3 -0.0194405956 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 Grimme-D3 -0.0194792766 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 Grimme-D3 -0.0194902396 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 Grimme-D3 -0.0195040202 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 Grimme-D3 -0.0194993006 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 Grimme-D3 -0.0194968873 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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= 9870 NPrTT= 36350 LenC2= 9209 LenP2D= 24114. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 292 RedAO= T EigKep= 1.56D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 305 305 305 305 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -962.163908867246 -962.234342985187 -0.070434117941 -962.506881269288 -0.272538284101 -962.517772228700 -0.010890959411 -962.521113961112 -0.003341732412 -962.521710402624 -0.000596441512 -962.521750443926 -0.000040041303 -962.521754948720 -0.000004504793 -962.521755085785 -0.000000137065 -962.521755102465 -0.000000016680 -962.521755103343 -0.000000000878 -962.521755103437 -0.000000000094 -962.521755103452 -0.000000000015 -962.521755103 13 9.443690832304e+02 -4.344773815874e+03 1.403383170833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=929915790. IVT= 306857 IEndB= 306857 NGot= 2147483648 MDV= 1232176761 LenX= 1232176761 LenY= 1232082071 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.14389093e+00 -2.27682468e+00 1.01075550e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 6 8 6 1 1 6 1 6 6 9 9 9 9 9 9 55 0.010043730 -0.001232151 -0.000140245 -0.024530323 0.005851992 -0.004052893 0.009771413 -0.003517901 0.002709849 0.003575460 -0.000571647 0.000868335 0.000298951 -0.000169527 0.000477598 0.000731236 -0.000659431 -0.000177193 0.003209532 -0.000306041 0.000224268 -0.001914398 0.001390537 -0.000762450 -0.004839970 0.005634178 -0.000272965 -0.005550963 0.001501593 -0.004315293 0.001031177 -0.000296933 0.001015024 0.002648456 -0.000078175 0.000630668 0.001669573 -0.002106583 0.002154169 0.002648311 -0.001341209 -0.000912658 0.000371501 -0.002746583 0.000529080 0.002071901 -0.001260931 0.001284958 -0.001235588 -0.000091188 0.000739746 0.024530323 0.004553562 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -962.523346748261 -962.523348270691 -0.000001522430 -962.523348279965 -0.000000009274 -962.523348288657 -0.000000008692 -962.523348289430 -0.000000000773 -962.523348289508 -0.000000000078 -962.523348289516 -0.000000000008 -962.523348290 7 9.443864316036e+02 -4.355837439285e+03 1.408734624199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=929915790. IVT= 306857 IEndB= 306857 NGot= 2147483648 MDV= 1232176761 LenX= 1232176761 LenY= 1232082071 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT8038.900S Mon Aug 23 17:50:59 2021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C O C H H C H C C F F F F F F Cs -0.525369 0.271365 -0.496056 -0.340824 0.168840 0.167433 -0.238821 0.230932 0.423939 0.434350 -0.167697 -0.160793 -0.163621 -0.164750 -0.163173 -0.156659 0.880905 0.00000 -24.71603 -19.05528 -19.05297 -10.43141 -10.43105 -10.24659 -10.21916 -10.17214 -1.32217 -1.31707 -1.23290 -1.23205 -1.22948 -1.22864 -1.04215 -1.01733 -0.92753 -0.84378 -0.71720 -0.71618 -0.65715 -0.60892 -0.60671 -0.60160 -0.59511 -0.57991 -0.52073 -0.51948 -0.51896 -0.51713 -0.49379 -0.48176 -0.47742 -0.47425 -0.47136 -0.45210 -0.44546 -0.43857 -0.42995 -0.42754 -0.41899 -0.41831 -0.41353 -0.41023 -0.39069 -0.38233 -0.36883 -0.34527 -0.24452 -0.23730 -0.22735 -0.02972 -0.00104 -0.00052 0.00009 0.01686 0.01768 0.01936 0.03158 0.04015 0.04324 0.04504 0.05579 0.05966 0.06698 0.08524 0.10670 0.10828 0.11614 0.12163 0.13049 0.14344 0.15976 0.16360 0.16774 0.17257 0.17672 0.18107 0.18705 0.19765 0.21098 0.21931 0.23159 0.23369 0.24335 0.26141 0.26768 0.27407 0.28320 0.28575 0.29801 0.31106 0.32069 0.32918 0.34901 0.36153 0.37163 0.39626 0.40680 0.41828 0.42378 0.43281 0.43970 0.44919 0.45684 0.46592 0.47062 0.48614 0.51396 0.51944 0.53166 0.54500 0.55412 0.56135 0.57946 0.58511 0.60129 0.61348 0.63403 0.64777 0.65586 0.67183 0.69386 0.70750 0.73081 0.73609 0.76628 0.78014 0.80240 0.81484 0.81889 0.84436 0.85216 0.87936 0.88988 0.91689 0.95401 0.97109 1.01235 1.02580 1.05998 1.09769 1.11157 1.14769 1.19342 1.21998 1.29171 1.31401 1.33005 1.33842 1.36155 1.37874 1.39277 1.42343 1.42910 1.43917 1.45130 1.45994 1.49643 1.52658 1.54824 1.56192 1.57915 1.61957 1.63854 1.65600 1.66978 1.69262 1.69833 1.71522 1.79373 1.83891 1.87941 1.93744 1.98235 2.00621 2.02582 2.12771 2.16782 2.18000 2.18496 2.20826 2.21524 2.24249 2.28046 2.33086 2.33889 2.36236 2.43671 2.47652 2.53253 2.56812 2.60489 2.66607 2.67114 2.68479 2.71465 2.72190 2.75457 2.77409 2.78713 2.79781 2.82821 2.83908 2.89871 2.92994 2.93311 2.97219 2.97910 3.00956 3.01473 3.02448 3.02628 3.03122 3.03913 3.04784 3.05471 3.06658 3.07504 3.09238 3.11299 3.14669 3.15950 3.16266 3.17104 3.18534 3.19192 3.21376 3.21614 3.23299 3.24808 3.26356 3.27075 3.27878 3.27918 3.29629 3.30214 3.30645 3.32133 3.32284 3.34106 3.35219 3.36910 3.38388 3.39438 3.39526 3.40790 3.41710 3.43534 3.44533 3.46051 3.48074 3.60643 3.62946 3.63991 3.65866 3.66557 3.67381 3.68254 3.94211 3.99040 4.01152 4.02857 4.08933 4.11857 4.16399 4.29486 4.29599 4.30455 4.57188 4.59046 4.61858 4.68124 19.60222 21.81847 21.86951 22.12120 22.14254 22.16109 43.60147 43.66300 56.87988 56.91235 56.94828 56.99064 57.05149 57.10450 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C O C H H C H C C F F F F F F Cs -0.518035 0.257323 -0.506949 -0.324553 0.174077 0.165893 -0.249679 0.227738 0.425840 0.444919 -0.166437 -0.158227 -0.160080 -0.158647 -0.158472 -0.165317 0.870605 0.00000 4.63893938e+00 -1.20648493e+00 1.86227284e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.7910 -3.0666 4.7334 13.0705 -34.4271 -98.2957 -68.3080 -9.3395 48.8987 -7.7005 32.5832 -31.2854 -1.2977 -9.3395 48.8987 -7.7005 120.5480 -164.5574 -490.3476 -41.8253 -121.2234 50.9802 143.5425 -73.4921 -212.7274 -46.4765 -1543.6727 -1472.0631 -3218.1842 147.9521 182.4840 449.6373 -107.9922 -171.9898 -173.0169 -633.1495 -87.7778 -885.7707 -300.2822 -273.4793 -32.7850 0 -962.5233483 7.039E-9 1.554E-5 24.2247913,-23.2599507,-0.9648406,-6.9437259,36.3549632,-5.7251043 C01 [X(C5H3Cs1F6O2)] 4.6389394 -1.2064849 1.8622728 0.000034783 0.000018636 -0.000018066 -0.000030824 -0.000031157 0.000016600 -0.000003662 0.000005264 -0.000029882 0.000048674 0.000001245 0.000006959 -0.000000601 -0.000007431 -0.000010005 -0.000007128 -0.000009825 -0.000008739 0.000006895 0.000004480 0.000011706 -0.000000147 0.000010398 0.000003656 -0.000025341 0.000012286 0.000016770 -0.000012886 0.000017125 0.000006121 -0.000004249 0.000015839 -0.000002159 -0.000002786 -0.000002601 0.000002104 -0.000000851 0.000009253 0.000014924 -0.000005768 -0.000021410 0.000009506 -0.000002530 -0.000002760 0.000007515 0.000008799 -0.000020963 0.000001659 -0.000002378 0.000001623 -0.000028670 338.94816919999994 AuxInfo=1/0/N:4,7,2,9,10,14,15,16,11,12,13,1,3;17/E:(4,5)(6,7,8,9,10,11)(12,13);/CRV:3.3,12-1,13-1;/rA:17OCOCHHCHCCFFFFFFCs3/rB:s1;s2;s2;s4;s4;s4;s7;s7;s7;s10;s10;s10;s9;s9;s9;s1s2s3;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-G16NODEN1 G1JESUS Title ES64L-G09RevD.01 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.94816919999994 AuxInfo=1/0/N:4,7,2,9,10,14,15,16,11,12,13,1,3;17/E:(4,5)(6,7,8,9,10,11)(12,13);/CRV:3.3,12-1,13-1;/rA:17OCOCHHCHCCFFFFFFCs3/rB:s1;s2;s2;s4;s4;s4;s7;s7;s7;s10;s10;s10;s9;s9;s9;s1s2s3;/rC:;;;;;;;;;;;;;;;;; Title Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 12 16 12 1 1 12 1 12 12 19 19 19 19 19 19 133 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 132.9054290 0 0 0 0 1 1 0 1 0 0 1 1 1 1 1 1 0 -5.6000000 -3.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -6.7500000 -6.7500000 -6.7500000 -6.7500000 -6.7500000 -6.7500000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/2114521.1.iqtc04.q/Gau-19751.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 4 7 7 7 9 9 9 10 10 10 2 17 3 4 17 17 5 6 7 8 9 10 14 15 16 11 12 13 1.2598 3.0122 1.2556 1.5457 3.3425 3.015 1.0918 1.0888 1.5336 1.0916 1.5272 1.5245 1.352 1.3507 1.3512 1.353 1.3507 1.3508 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 1 1 3 2 2 2 5 5 6 4 4 4 8 8 9 7 7 7 14 14 15 7 7 7 11 11 12 1 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 17 3 4 4 5 6 7 6 7 7 8 9 10 9 10 10 14 15 16 15 16 16 11 12 13 12 13 13 3 126.487 117.3028 116.1862 106.191 109.9299 112.9916 107.1118 108.8705 111.4359 108.1822 111.488 111.7249 106.2347 106.7204 112.1393 112.8015 112.5336 110.7039 107.0197 106.7479 106.6582 109.808 112.9759 113.0878 106.8864 106.7299 106.9757 43.759 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 4 4 2 2 17 17 3 3 -1 -2 180.3477 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 193.7875 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 1 1 1 3 3 3 3 2 2 2 5 5 5 6 6 6 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 6 7 5 6 7 1 8 9 10 8 9 10 8 9 10 14 15 16 14 15 16 14 15 16 11 12 13 11 12 13 11 12 13 89.6263 -154.8308 -29.6517 -88.7106 26.8323 152.0114 166.0631 34.6105 -81.8476 151.794 -83.1083 160.4336 34.0752 158.9706 42.5125 -83.8459 -71.4196 167.3702 48.1221 170.941 49.7308 -69.5174 54.7112 -66.499 174.2529 -63.9939 55.2188 176.9187 54.0678 173.2805 -65.0196 170.0041 -70.7832 50.9167 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00156 0.00170 0.00533 0.00544 0.00834 0.00932 0.00987 0.03521 0.03803 0.04083 0.04374 0.04653 0.05997 0.07917 0.09332 0.10133 0.10799 0.10874 0.12243 0.15688 0.16211 0.17130 0.18994 0.21020 0.22112 0.23122 0.24646 0.25151 0.26401 0.27819 0.28280 0.31539 0.32280 0.32971 0.33454 0.33491 0.33745 0.34238 0.34524 0.37558 0.42207 0.51336 0.51976 0.52871 0.69009 Angle between quadratic step and forces= 70.90 degrees. 1 2 0.00036971 0.00000010 0.00000015 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.38069 5.69214 2.37272 2.92103 6.31637 5.69759 2.06320 2.05746 2.89802 2.06285 2.88596 2.88084 2.55500 2.55247 2.55346 2.55683 2.55249 2.55263 2.20761 2.04732 2.02783 1.85338 1.91864 1.97208 1.86945 1.90015 1.94492 1.88814 1.94583 1.94997 1.85415 1.86262 1.95720 1.96876 1.96408 1.93215 1.86785 1.86310 1.86154 1.91651 1.97180 1.97376 1.86552 1.86279 1.86708 0.76374 3.14766 3.38223 1.56427 -2.70231 -0.51752 -1.54829 0.46831 2.65310 2.89835 0.60407 -1.42851 2.64930 -1.45051 2.80009 0.59472 2.77456 0.74198 -1.46339 -1.24651 2.92116 0.83989 2.98348 0.86797 -1.21331 0.95489 -1.16063 3.04129 -1.11690 0.96375 3.08781 0.94366 3.02432 -1.13481 2.96713 -1.23540 0.88866 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00182 -0.00007 -0.00013 -0.00045 0.00075 0.00003 0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00004 -0.00003 0.00009 0.00008 -0.00011 0.00001 -0.00006 0.00003 -0.00003 0.00006 -0.00001 0.00001 -0.00005 0.00000 -0.00001 -0.00010 0.00005 0.00005 0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00008 0.00054 -0.00050 0.00003 -0.00007 -0.00001 0.00003 -0.00007 -0.00002 0.00038 0.00004 0.00006 0.00010 0.00001 0.00003 0.00007 0.00018 0.00019 0.00024 0.00035 0.00029 0.00034 0.00034 0.00028 0.00033 0.00037 0.00030 0.00036 0.00011 0.00012 0.00014 0.00018 0.00019 0.00020 0.00014 0.00015 0.00016 0.00010 -0.00182 -0.00007 -0.00013 -0.00045 0.00075 0.00003 0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00004 -0.00003 0.00009 0.00008 -0.00011 0.00001 -0.00006 0.00003 -0.00003 0.00006 -0.00001 0.00001 -0.00005 0.00000 -0.00001 -0.00010 0.00005 0.00005 0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00008 0.00054 -0.00050 0.00003 -0.00007 -0.00001 0.00003 -0.00007 -0.00002 0.00038 0.00004 0.00006 0.00010 0.00001 0.00003 0.00007 0.00018 0.00019 0.00024 0.00035 0.00029 0.00034 0.00034 0.00028 0.00033 0.00037 0.00030 0.00036 0.00011 0.00012 0.00014 0.00018 0.00019 0.00020 0.00014 0.00015 0.00016 2.38079 5.69032 2.37265 2.92090 6.31592 5.69835 2.06323 2.05747 2.89803 2.06285 2.88593 2.88087 2.55498 2.55246 2.55348 2.55683 2.55248 2.55262 2.20761 2.04728 2.02788 1.85336 1.91873 1.97216 1.86934 1.90016 1.94487 1.88816 1.94581 1.95003 1.85413 1.86263 1.95715 1.96875 1.96407 1.93205 1.86790 1.86315 1.86155 1.91653 1.97182 1.97372 1.86551 1.86278 1.86710 0.76382 3.14820 3.38173 1.56431 -2.70237 -0.51753 -1.54826 0.46824 2.65308 2.89873 0.60411 -1.42845 2.64940 -1.45050 2.80012 0.59480 2.77474 0.74218 -1.46315 -1.24616 2.92145 0.84023 2.98382 0.86824 -1.21298 0.95526 -1.16032 3.04164 -1.11679 0.96387 3.08795 0.94384 3.02450 -1.13460 2.96727 -1.23525 0.88883 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.002242 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.056459e-08 Grimme-D3 -0.0194968873 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 1.259805 0.000000 2.246066 1.255589 0.000000 2.400599 1.545740 2.383011 0.000000 2.869251 2.126618 2.845370 1.091801 0.000000 3.255547 2.173025 2.522807 1.088759 1.754123 0.000000 2.812817 2.567674 3.654500 1.533566 2.151028 2.181198 0.000000 2.337682 2.609875 3.841992 2.142006 2.616623 3.037623 1.091612 0.000000 3.535978 3.277661 4.151604 2.529805 3.440456 2.669785 1.527183 2.110937 0.000000 4.120523 3.857569 4.892051 2.531121 2.580004 2.992275 1.524473 2.114990 2.532011 0.000000 4.220617 4.082391 5.129695 2.926662 2.482307 3.605970 2.356394 2.535313 3.703264 1.353014 0.000000 5.000306 4.426156 5.224387 2.901017 2.869307 2.893463 2.399166 3.289173 3.048268 1.350718 2.171819 0.000000 4.970637 4.925241 6.027651 3.739386 3.899563 4.178725 2.400768 2.673637 2.871256 1.350791 2.169677 2.171286 0.000000 4.618665 4.060181 4.690203 3.046903 3.874267 2.702989 2.400152 3.283956 1.352049 2.899670 4.198511 2.790179 3.243572 0.000000 4.301320 4.361006 5.333161 3.723076 4.526624 3.995218 2.395353 2.546967 1.350708 3.001044 4.151180 3.707817 2.702912 2.172906 0.000000 3.134715 2.909394 3.560285 2.795270 3.864953 2.866870 2.370071 2.665607 1.351235 3.714382 4.723354 4.221870 4.165085 2.169511 2.167172 0.000000 3.012150 3.342479 3.015037 4.863541 5.410839 5.264470 5.555497 5.211645 5.748360 6.995013 7.198142 7.694560 7.827768 6.646708 6.495601 4.720329 0.000000 0.9769538 0.1555824 0.1465648 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= 9870 NPrTT= 36350 LenC2= 9209 LenP2D= 24114. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 292 RedAO= T EigKep= 1.56D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 305 305 305 305 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -962.523348289532 -962.523348290 1 9.443864237904e+02 -4.355837426370e+03 1.408734619098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=929915790. IVT= 306857 IEndB= 306857 NGot= 2147483648 MDV= 1232176761 LenX= 1232176761 LenY= 1232082071 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) 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-07 RMS, and 1.0D-06 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= 2147483182 using IRadAn= 1. Defaulting to unpruned grid for atomic number 55. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=929617026. 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= 42778 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 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 2.45D-12 1.85D-08 XBig12= 5.81D+01 1.99D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.45D-12 1.85D-08 XBig12= 9.24D+00 6.64D-01. 51 vectors produced by pass 2 Test12= 2.45D-12 1.85D-08 XBig12= 1.07D-01 6.49D-02. 51 vectors produced by pass 3 Test12= 2.45D-12 1.85D-08 XBig12= 6.90D-04 3.98D-03. 51 vectors produced by pass 4 Test12= 2.45D-12 1.85D-08 XBig12= 2.06D-06 2.18D-04. 28 vectors produced by pass 5 Test12= 2.45D-12 1.85D-08 XBig12= 4.41D-09 7.53D-06. 3 vectors produced by pass 6 Test12= 2.45D-12 1.85D-08 XBig12= 6.83D-12 3.33D-07. 1 vectors produced by pass 7 Test12= 2.45D-12 1.85D-08 XBig12= 6.55D-15 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 287 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.943 -6.702 91.012 9.165 -9.617 92.778 123.403 0.478 112.835 -2.020 -13.834 120.833 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT4909S Mon Aug 23 17:57:56 2021 -24.71603 -19.05528 -19.05297 -10.43141 -10.43105 -10.24659 -10.21916 -10.17214 -1.32217 -1.31707 -1.23290 -1.23205 -1.22948 -1.22864 -1.04215 -1.01733 -0.92753 -0.84378 -0.71720 -0.71618 -0.65715 -0.60892 -0.60671 -0.60160 -0.59510 -0.57991 -0.52073 -0.51948 -0.51896 -0.51713 -0.49379 -0.48176 -0.47742 -0.47425 -0.47136 -0.45210 -0.44546 -0.43857 -0.42995 -0.42754 -0.41899 -0.41831 -0.41353 -0.41023 -0.39069 -0.38233 -0.36883 -0.34527 -0.24452 -0.23730 -0.22735 -0.02972 -0.00104 -0.00052 0.00009 0.01686 0.01768 0.01936 0.03158 0.04015 0.04324 0.04504 0.05579 0.05966 0.06698 0.08524 0.10670 0.10828 0.11614 0.12163 0.13049 0.14344 0.15976 0.16360 0.16774 0.17257 0.17672 0.18107 0.18705 0.19765 0.21098 0.21931 0.23159 0.23369 0.24335 0.26141 0.26768 0.27407 0.28320 0.28575 0.29801 0.31106 0.32069 0.32918 0.34901 0.36153 0.37163 0.39626 0.40680 0.41828 0.42378 0.43281 0.43970 0.44919 0.45684 0.46592 0.47062 0.48614 0.51396 0.51944 0.53166 0.54500 0.55412 0.56135 0.57946 0.58511 0.60129 0.61348 0.63403 0.64777 0.65586 0.67183 0.69386 0.70750 0.73081 0.73609 0.76628 0.78014 0.80240 0.81484 0.81889 0.84436 0.85216 0.87936 0.88988 0.91689 0.95401 0.97109 1.01235 1.02580 1.05998 1.09769 1.11157 1.14769 1.19342 1.21998 1.29171 1.31401 1.33005 1.33842 1.36155 1.37874 1.39277 1.42343 1.42910 1.43917 1.45130 1.45994 1.49643 1.52658 1.54824 1.56192 1.57915 1.61957 1.63854 1.65600 1.66978 1.69262 1.69833 1.71522 1.79373 1.83891 1.87941 1.93744 1.98235 2.00621 2.02582 2.12771 2.16782 2.18000 2.18496 2.20826 2.21524 2.24249 2.28046 2.33086 2.33889 2.36236 2.43671 2.47652 2.53253 2.56812 2.60489 2.66607 2.67114 2.68479 2.71465 2.72190 2.75457 2.77409 2.78713 2.79781 2.82821 2.83908 2.89871 2.92994 2.93311 2.97219 2.97910 3.00956 3.01473 3.02448 3.02628 3.03122 3.03913 3.04784 3.05471 3.06658 3.07504 3.09238 3.11299 3.14669 3.15950 3.16266 3.17104 3.18534 3.19192 3.21376 3.21614 3.23299 3.24808 3.26356 3.27075 3.27878 3.27918 3.29629 3.30214 3.30645 3.32133 3.32284 3.34106 3.35219 3.36910 3.38388 3.39438 3.39526 3.40790 3.41710 3.43534 3.44533 3.46051 3.48074 3.60643 3.62946 3.63991 3.65866 3.66557 3.67381 3.68254 3.94211 3.99040 4.01152 4.02857 4.08933 4.11857 4.16399 4.29486 4.29599 4.30455 4.57188 4.59046 4.61858 4.68124 19.60222 21.81847 21.86951 22.12120 22.14254 22.16109 43.60147 43.66300 56.87988 56.91235 56.94828 56.99064 57.05149 57.10450 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C O C H H C H C C F F F F F F Cs -0.518035 0.257322 -0.506948 -0.324554 0.174077 0.165893 -0.249679 0.227738 0.425840 0.444919 -0.166437 -0.158227 -0.160080 -0.158647 -0.158472 -0.165317 0.870605 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 9 10 11 12 13 14 15 16 17 O C O C C C C F F F F F F Cs -0.518035 0.257322 -0.506948 0.015416 -0.021941 0.425840 0.444919 -0.166437 -0.158227 -0.160080 -0.158647 -0.158472 -0.165317 0.870605 0.00000 4.63893794e+00 -1.20648645e+00 1.86227544e+00 1.06942561e+02 -6.70161159e+00 9.10123259e+01 9.16549555e+00 -9.61695004e+00 9.27782849e+01 -9.5534 -0.0007 -0.0006 0.0004 8.0492 9.1658 16.4030 35.8473 41.4521 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 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 12.9114 35.8355 41.3329 63.2008 72.5105 102.6545 106.8512 153.8187 179.6636 241.9555 257.6426 303.2740 323.3105 334.6836 380.2249 497.2832 521.6483 533.0203 547.6762 573.7492 649.1278 672.6087 682.8291 734.6118 830.5784 874.1590 918.3572 982.5516 1056.2088 1079.7943 1107.1646 1125.7767 1175.2940 1210.9070 1247.6698 1270.6656 1299.1471 1344.5253 1393.5720 1415.6787 1476.4303 1632.2064 3071.0246 3091.4832 3125.7538 18.7004 18.6476 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