Gaussian 16 GINC-N7420 HUILINGS Title Card Required ES64L-G16RevA.03 11-Mar-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 17 17 26 26 148 (5D, 7F) def2SVP 45 45 45 45 45 45 45 45 45 C1[X(C7H10)] C1[X(C7H10)] C1[X(C7H10)] C1[X(C7H10)] C1[X(C7H10)] C1[X(C7H10)] C1[X(C7H10)] C1[X(C7H10)] C1[X(C7H10)] RwB97XD def2SVP FOpt #p opt freq wb97xd def2svp 84.0749 0 1 AuxInfo=1/0/N:1;2;3;8;11;15;16;4;5;6;7;9;10;12;13;14;17/rA:17nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0/rB:;;;;;;;;;;;;;;;;/rC:-.209,3.5354,2.2727;.7916,5.7443,2.2727;-.5756,5.0318,2.2728;-.6174,3.0115,1.3771;-.6006,3.0275,3.1858;-1.1801,5.3078,1.3776;-1.1572,5.301,3.1864;1.6353,4.7803,3.1462;2.7145,5.0446,3.1664;1.2507,4.6861,4.1845;1.4217,5.5211,.8835;2.3311,6.1557,.7594;.7058,5.7694,.0655;.7605,6.7999,2.5999;1.3327,3.5354,2.2727;1.7884,4.0246,.8836;2.2475,3.4075,.1397; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/7907212.1.pod_smp.q/Gau-42874.inp" -scrdir="/work/7907212.1.pod_smp.q/" nproc=8 mem=16GB #p opt freq wb97xd def2svp 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 0 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 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 1.5407 1.115 1.1159 1.5417 1.5417 1.5506 1.5416 1.1056 1.115 1.1159 1.1113 1.1113 1.5506 1.1159 1.115 1.5408 1.5416 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 12 12 13 1 1 8 11 11 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 16 16 16 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 12 13 16 13 16 16 8 16 16 15 17 17 111.6707 111.0065 103.7638 108.3542 111.4874 110.5456 101.2515 107.1935 114.5989 101.2561 116.2461 114.6129 103.7629 111.6717 110.9991 111.4896 110.542 108.3623 113.0013 112.9999 94.3374 109.8319 113.004 113.0015 110.5432 111.4972 103.7606 108.3623 110.9994 111.6649 101.2544 107.1925 101.252 103.7662 131.4652 124.7686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 2 9 9 10 10 2 2 12 12 13 13 1 1 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 1 16 1 16 1 16 15 17 15 17 15 17 11 17 11 17 -120.1975 0.0132 121.0528 118.7687 -121.0206 0.019 0.0106 120.2213 -118.7391 35.049 -70.6049 155.3814 49.7275 -84.0256 170.3205 -35.0663 -155.4003 83.9973 70.5912 -49.7428 -170.3451 -161.0091 78.6569 -41.9454 172.4085 -62.1 55.1526 62.1108 -172.3977 -55.145 -62.7509 62.7406 179.9933 170.331 49.7228 -70.6056 -84.0147 155.3771 35.0487 41.9394 -78.6688 161.0028 -55.1459 55.1503 -172.3996 -62.1033 62.1054 172.4017 0.0101 179.9849 118.76 -61.2651 -120.2047 59.7702 70.5905 -109.3866 -35.0651 144.9578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 155 A 148 A 245 155 303.7527833316 17 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 8 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00423 0.00917 0.01366 0.02031 0.02702 0.02933 0.03486 0.04092 0.04600 0.04920 0.05140 0.05568 0.05667 0.05873 0.06367 0.06746 0.07022 0.07078 0.07257 0.07295 0.07921 0.09380 0.10019 0.10511 0.11202 0.12790 0.18306 0.22969 0.23858 0.25368 0.26354 0.27001 0.27855 0.28759 0.31947 0.31994 0.32002 0.32060 0.32203 0.32323 0.32644 0.32955 0.33272 0.37390 0.48033 -3.54328220e-07 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 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.01737 2.07602 2.07948 2.85941 2.98266 2.89103 2.96451 2.08406 2.08118 2.08035 2.07713 2.07937 2.88766 2.08761 2.08187 2.89262 2.56042 2.06894 1.94705 1.95977 1.63646 1.90553 1.99051 2.01272 1.72903 1.96599 1.96464 1.69625 2.06732 2.00916 1.85805 1.93101 1.93959 1.95377 1.90468 1.87747 1.99350 2.00042 1.56852 1.90913 1.99059 1.98468 1.93177 1.99840 1.69502 1.87025 2.06673 1.90321 1.82090 1.98940 1.88509 1.85252 2.09478 2.12265 -2.23178 -0.10516 1.97936 1.90580 -2.25076 -0.16625 -0.17726 1.94936 -2.24931 0.84757 -1.20447 2.86571 0.81368 -1.19174 3.03940 -0.51827 -2.63038 1.57651 1.25781 -0.85430 -2.93059 -2.71852 1.45255 -0.62373 2.98595 -1.07489 0.95299 0.98933 -3.07150 -1.04362 -1.16971 1.05264 3.08052 -3.08902 1.07820 -0.92417 -1.29160 2.87562 0.87325 0.90952 -1.20644 3.07437 -1.19948 0.92308 3.04814 -1.11249 0.84251 2.96507 -0.30119 2.19290 1.76144 -2.02765 -2.37860 0.11549 1.62139 -0.85997 -0.39332 -2.87467 0.00005 -0.00002 -0.00000 0.00003 0.00005 -0.00005 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00002 0.00001 -0.00004 -0.00008 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00002 -0.00000 -0.00000 -0.00002 0.00003 0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00003 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00023 -0.00001 -0.00001 0.00035 0.00016 -0.00010 0.00001 -0.00003 0.00000 -0.00006 0.00003 -0.00003 0.00011 0.00004 -0.00002 -0.00031 0.00061 0.00008 -0.00004 0.00018 -0.00005 -0.00010 0.00026 -0.00023 -0.00008 -0.00038 0.00020 0.00036 0.00000 -0.00011 0.00001 -0.00030 0.00000 -0.00004 0.00026 0.00007 0.00009 0.00019 0.00018 -0.00013 -0.00006 -0.00022 0.00049 0.00005 0.00007 -0.00040 -0.00025 0.00005 -0.00035 -0.00011 -0.00005 0.00016 0.00022 -0.00018 -0.00068 -0.00089 -0.00100 -0.00065 -0.00086 -0.00097 -0.00043 -0.00064 -0.00075 0.00026 0.00060 0.00027 0.00061 0.00015 0.00049 0.00033 0.00071 0.00048 0.00060 0.00098 0.00075 0.00027 0.00065 0.00042 0.00008 0.00016 0.00004 0.00041 0.00049 0.00037 0.00028 0.00036 0.00024 -0.00026 -0.00013 -0.00027 -0.00027 -0.00013 -0.00027 -0.00007 0.00006 -0.00008 -0.00023 -0.00057 -0.00040 -0.00074 0.00003 -0.00031 0.00009 0.00028 0.00066 0.00086 -0.00004 0.00015 -0.00024 -0.00062 0.00028 -0.00011 0.00003 -0.00006 0.00000 -0.00013 0.00001 -0.00021 -0.00015 0.00000 -0.00002 0.00005 -0.00002 0.00003 0.00004 0.00003 0.00005 0.00003 -0.00077 -0.00003 -0.00000 -0.00008 0.00018 0.00008 -0.00008 -0.00010 0.00009 0.00001 -0.00005 -0.00036 0.00010 0.00017 -0.00010 -0.00013 0.00013 -0.00011 0.00012 0.00010 0.00003 -0.00011 0.00017 -0.00003 -0.00015 0.00010 -0.00002 -0.00025 0.00008 -0.00016 0.00023 0.00013 -0.00002 -0.00002 -0.00011 0.00004 0.00011 0.00002 0.00003 -0.00025 -0.00013 -0.00002 -0.00030 -0.00018 0.00002 -0.00025 -0.00013 -0.00021 -0.00006 -0.00014 0.00001 -0.00018 -0.00003 0.00006 0.00035 0.00023 -0.00030 -0.00001 -0.00013 -0.00009 0.00020 0.00007 -0.00017 -0.00028 -0.00010 -0.00012 -0.00022 -0.00004 -0.00011 -0.00022 -0.00004 -0.00017 0.00024 0.00013 -0.00023 0.00017 0.00007 -0.00027 0.00014 0.00003 0.00024 0.00015 0.00015 0.00006 0.00022 0.00014 -0.00015 0.00007 -0.00002 0.00020 0.00006 0.00028 -0.00000 -0.00027 0.00010 -0.00017 0.00027 -0.00007 -0.00001 0.00022 0.00018 -0.00031 -0.00014 -0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00016 0.00007 0.00003 -0.00028 -0.00016 0.00004 -0.00004 0.00010 0.00013 -0.00002 0.00018 -0.00033 0.00002 -0.00037 0.00015 -0.00000 0.00011 0.00006 -0.00008 -0.00043 0.00013 -0.00015 0.00038 0.00017 0.00012 0.00008 0.00035 -0.00015 -0.00021 -0.00012 0.00048 -0.00020 0.00016 -0.00057 0.00000 0.00019 -0.00036 -0.00013 -0.00016 0.00020 0.00034 -0.00016 -0.00066 -0.00114 -0.00113 -0.00067 -0.00116 -0.00115 -0.00040 -0.00089 -0.00088 0.00006 0.00054 0.00013 0.00062 -0.00003 0.00046 0.00039 0.00106 0.00070 0.00030 0.00097 0.00061 0.00018 0.00085 0.00049 -0.00009 -0.00012 -0.00005 0.00029 0.00026 0.00033 0.00017 0.00014 0.00020 -0.00042 0.00010 -0.00014 -0.00049 0.00003 -0.00020 -0.00033 0.00019 -0.00005 0.00001 -0.00041 -0.00025 -0.00067 0.00025 -0.00017 -0.00006 0.00035 0.00064 0.00105 0.00002 0.00044 -0.00024 -0.00089 0.00038 -0.00028 3.01764 2.07595 2.07948 2.85962 2.98283 2.89072 2.96437 2.08403 2.08116 2.08034 2.07715 2.07937 2.88782 2.08769 2.08190 2.89233 2.56026 2.06898 1.94701 1.95987 1.63659 1.90552 1.99069 2.01239 1.72905 1.96561 1.96479 1.69624 2.06743 2.00922 1.85797 1.93058 1.93972 1.95362 1.90505 1.87764 1.99362 2.00050 1.56888 1.90898 1.99037 1.98457 1.93226 1.99820 1.69518 1.86968 2.06673 1.90340 1.82054 1.98927 1.88494 1.85271 2.09512 2.12249 -2.23244 -0.10630 1.97823 1.90512 -2.25193 -0.16740 -0.17767 1.94847 -2.25019 0.84762 -1.20393 2.86584 0.81429 -1.19177 3.03986 -0.51788 -2.62932 1.57722 1.25811 -0.85333 -2.92998 -2.71835 1.45340 -0.62325 2.98586 -1.07501 0.95294 0.98963 -3.07124 -1.04329 -1.16954 1.05278 3.08072 -3.08944 1.07830 -0.92431 -1.29209 2.87565 0.87305 0.90919 -1.20625 3.07432 -1.19947 0.92267 3.04789 -1.11316 0.84276 2.96489 -0.30125 2.19326 1.76208 -2.02660 -2.37858 0.11593 1.62114 -0.86086 -0.39294 -2.87495 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000017 0.001389 0.000348 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.754688e-07 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 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 1.5967 1.0986 1.1004 1.5131 1.5784 1.5299 1.5687 1.1028 1.1013 1.1009 1.0992 1.1004 1.5281 1.1047 1.1017 1.5307 1.3549 1.0948 -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 = -0.0001|-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 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 12 12 13 1 1 8 11 11 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 16 16 16 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 12 13 16 13 16 16 8 16 16 15 17 17 111.558 112.2867 93.762 109.179 114.0479 115.3203 99.0661 112.6427 112.5653 97.1877 118.4488 115.1163 106.4587 110.6389 111.1304 111.9429 109.13 107.5714 114.2192 114.6158 89.8697 109.385 114.0521 113.714 110.6825 114.4999 97.1175 107.1573 118.415 109.0458 104.3298 113.9842 108.008 106.1413 120.0221 121.6187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 2 9 9 10 10 2 2 12 12 13 13 1 1 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 1 16 1 16 1 16 15 17 15 17 15 17 11 17 11 -127.8715 -6.025 113.4088 109.1943 -128.9592 -9.5254 -10.1564 111.6901 -128.8761 48.5621 -69.011 164.1933 46.6202 -68.2819 174.145 -29.695 -150.7099 90.3275 72.067 -48.9479 -167.9105 -155.7599 83.2252 -35.7374 171.0822 -61.5865 54.6024 56.6847 -175.984 -59.795 -67.0195 60.3118 176.5008 -176.9879 61.7763 -52.9512 -74.0032 164.761 50.0335 52.1116 -69.1242 176.1484 -68.725 52.8886 174.6455 -63.7409 48.2722 169.8858 -17.257 125.6441 100.9231 -116.1759 -136.284 6.6171 92.8985 -49.2725 -22.5354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0101709221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;8;11;15;16;4;5;6;7;9;10;12;13;14;17/rA:17nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0/rB:;;;;;;;;;;;;;;;;/rC:-.209,3.5354,2.2727;.7916,5.7444,2.2727;-.5756,5.0318,2.2728;-.6174,3.0115,1.3771;-.6006,3.0275,3.1858;-1.1801,5.3078,1.3776;-1.1573,5.301,3.1864;1.6353,4.7803,3.1462;2.7145,5.0446,3.1664;1.2507,4.6861,4.1845;1.4217,5.5211,.8835;2.3311,6.1557,.7594;.7058,5.7694,.0655;.7605,6.7999,2.5999;1.3327,3.5354,2.2727;1.7884,4.0246,.8836;2.2475,3.4075,.1397; 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4.2070046 3.2830397 2.9464012 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 155 155 155 MxSgAt= 17 MxSgA2= 17. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 155 155 155 MxSgAt= 17 MxSgA2= 17. 1 -2.30176103e-01 -4.87574883e-01 -4.01265495e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 6 1 1 1 1 6 1 1 6 1 1 1 6 6 1 -0.010002006 -0.046307376 0.005900743 0.004744375 -0.008393029 0.005598877 -0.008515343 0.011693768 0.001395490 0.001625911 0.002473630 0.009889659 -0.000029675 0.003366027 -0.008409411 0.002907626 -0.000855983 0.008988812 0.003985671 -0.002215427 -0.009065977 -0.006757452 0.005600373 -0.010235784 -0.007263194 -0.002182316 0.001931943 0.002585504 0.000003150 -0.005702460 0.039222952 0.003129468 -0.001399952 -0.007637163 0.004103159 -0.003306785 0.009089813 -0.006927249 0.000400961 -0.000064115 -0.003223481 -0.003775831 0.024828271 0.047603848 -0.063801412 -0.040079151 -0.000269325 0.093622250 -0.008642023 -0.007599238 -0.022031123 0.093622250 0.021242215 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) Closed 1 1 1 -272.374127862249 -272.374129772139 -0.000001909890 -272.374129890391 -0.000000118252 -272.374129907026 -0.000000016635 -272.374129909901 -0.000000002875 -272.374129910521 -0.000000000620 -272.374129910627 -0.000000000106 -272.374129910640 -0.000000000013 -272.374129910637 0.000000000003 -272.374129911 9 2.690340782386e+02 -1.244078925066e+03 3.950681915787e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147432509 LenY= 2147408043 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT1311.800S 2025-03-11T14:11:21.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C H H H H C H H C H H H C C H 0.019040 -0.242884 0.019545 0.035482 0.036116 0.026755 0.038681 0.016918 0.038779 0.040992 0.072958 0.047302 0.061593 0.030734 -0.203849 -0.091618 0.053455 -0.00000 -10.30979 -10.30921 -10.30518 -10.30368 -10.29634 -10.29095 -10.28916 -0.98730 -0.83768 -0.80875 -0.78069 -0.69453 -0.63892 -0.60414 -0.57248 -0.54860 -0.53976 -0.49548 -0.45831 -0.44769 -0.43204 -0.42178 -0.41517 -0.41086 -0.38825 -0.28348 0.03279 0.13359 0.16372 0.17021 0.18715 0.19468 0.20651 0.21257 0.22754 0.24111 0.25168 0.26558 0.27422 0.28560 0.30662 0.31713 0.35936 0.38570 0.44184 0.47428 0.50756 0.52076 0.54859 0.56070 0.58033 0.60249 0.62990 0.63419 0.66953 0.67831 0.68425 0.70042 0.72120 0.72812 0.73511 0.74380 0.75247 0.76016 0.76658 0.77606 0.77852 0.78332 0.79656 0.80364 0.80994 0.82911 0.84962 0.88952 0.91954 1.00367 1.02099 1.03958 1.07412 1.12467 1.21059 1.25261 1.28598 1.32833 1.38279 1.42897 1.46360 1.52704 1.59007 1.62114 1.65306 1.66814 1.70149 1.71635 1.75122 1.78278 1.80008 1.80465 1.82963 1.86209 1.87525 1.89270 1.91998 1.93296 1.94493 1.95766 1.97419 1.99224 2.00112 2.01903 2.03264 2.06069 2.07189 2.09117 2.10896 2.14194 2.16823 2.20398 2.21644 2.24059 2.27440 2.33298 2.35802 2.38936 2.44263 2.45280 2.48591 2.53570 2.59766 2.61784 2.66334 2.68241 2.68836 2.73037 2.75269 2.81518 2.86406 2.89623 2.92846 2.96085 2.99153 3.00568 3.03890 3.08803 3.11372 3.15137 3.16520 3.21932 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C H H H H C H H C H H H C C H 0.057084 -0.220280 0.002937 0.036004 0.034563 0.028930 0.035023 0.030951 0.040694 0.033841 0.066917 0.044509 0.034431 0.014113 -0.207000 -0.064285 0.031568 -0.00000 9.24847164e-02 -3.68768239e-01 -3.49840017e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2351 -0.9373 -0.8892 1.3132 -42.9907 -45.1554 -43.6336 0.3702 0.2305 -2.2997 0.9359 -1.2288 0.2930 0.3702 0.2305 -2.2997 0.7227 -4.4738 -3.2973 1.9101 -2.4106 0.5413 -0.6370 -1.1451 -4.3446 -0.2462 -355.9257 -255.8088 -207.2795 2.1918 0.2933 1.9493 -9.4184 0.6248 -5.7815 -103.8100 -92.6060 -79.9832 -3.4602 0.6555 0.0982 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -272.3741299 5.13E-9 4.652E-5 -0.5240042,-0.759505,1.2835092,1.5293076,0.3439735,0.0713083 C01 [X(C7H10)] -0.3955981 0.3318241 -0.0180658 -0.000038385 -0.000060568 -0.000042020 0.000080233 0.000024863 0.000041236 -0.000069930 0.000081652 0.000023661 -0.000013405 0.000017275 0.000015654 0.000019563 -0.000002228 -0.000000806 0.000022971 -0.000018920 -0.000008100 -0.000007849 -0.000005879 -0.000003819 -0.000074745 0.000076220 -0.000057867 0.000009359 -0.000023817 0.000007708 0.000011919 -0.000013978 -0.000001043 -0.000031786 -0.000129101 0.000077909 0.000013042 0.000018515 -0.000054357 0.000017670 0.000040337 0.000000045 0.000009693 -0.000003524 0.000001124 0.000081536 -0.000064065 -0.000085615 -0.000024456 0.000090672 0.000087573 -0.000005429 -0.000027454 -0.000001282 84.0749 AuxInfo=1/0/N:1;2;3;8;11;15;16;4;5;6;7;9;10;12;13;14;17/rA:17nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0/rB:;;;;;;;;;;;;;;;;/rC:-.1432,3.405,2.3507;.7891,5.7686,2.235;-.5541,4.9405,2.1994;-.5835,2.789,1.5548;-.4299,2.9907,3.329;-1.1127,5.1025,1.2642;-1.1987,5.2627,3.0316;1.6207,4.8409,3.123;2.6834,5.1136,3.1895;1.2173,4.6932,4.136;1.6374,5.6,.9263;2.5929,6.1485,1.0073;1.1377,5.9514,.0095;.6354,6.8105,2.5623;1.3341,3.6796,2.172;1.6743,4.0697,.9199;1.3397,3.5174,.0358; Gaussian 16 GINC-N7420 HUILINGS Title Card Required ES64L-G16RevA.03 45 C1[X(C7H10)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;8;11;15;16;4;5;6;7;9;10;12;13;14;17/rA:17nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0/rB:;;;;;;;;;;;;;;;;/rC:-.1432,3.405,2.3507;.7891,5.7686,2.235;-.5541,4.9405,2.1994;-.5835,2.789,1.5548;-.4299,2.9907,3.329;-1.1127,5.1025,1.2642;-1.1987,5.2627,3.0316;1.6207,4.8409,3.123;2.6834,5.1136,3.1895;1.2173,4.6932,4.136;1.6374,5.6,.9263;2.5929,6.1485,1.0073;1.1377,5.9514,.0095;.6354,6.8105,2.5623;1.3341,3.6796,2.172;1.6743,4.0697,.9199;1.3397,3.5174,.0358; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/7907212.1.pod_smp.q/Gau-42875.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 1.5967 1.0986 1.1004 1.5131 1.5784 1.5299 1.5687 1.1028 1.1013 1.1009 1.0992 1.1004 1.5281 1.1047 1.1017 1.5307 1.3549 1.0948 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 A29 A30 A31 A32 A33 A34 A35 A36 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 12 12 13 1 1 8 11 11 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 16 16 16 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 12 13 16 13 16 16 8 16 16 15 17 17 111.558 112.2867 93.762 109.179 114.0479 115.3203 99.0661 112.6427 112.5653 97.1877 118.4488 115.1163 106.4587 110.6389 111.1304 111.9429 109.13 107.5714 114.2192 114.6158 89.8697 109.385 114.0521 113.714 110.6825 114.4999 97.1175 107.1573 118.415 109.0458 104.3298 113.9842 108.008 106.1413 120.0221 121.6187 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 2 9 9 10 10 2 2 12 12 13 13 1 1 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 1 16 1 16 1 16 15 17 15 17 15 17 11 17 11 17 -127.8715 -6.025 113.4088 109.1943 -128.9592 -9.5254 -10.1564 111.6901 -128.8761 48.5621 -69.011 164.1933 46.6202 -68.2819 174.145 -29.695 -150.7099 90.3275 72.067 -48.9479 -167.9105 -155.7599 83.2252 -35.7374 171.0822 -61.5865 54.6024 56.6847 -175.984 -59.795 -67.0195 60.3118 176.5008 -176.9879 61.7763 -52.9512 -74.0032 164.761 50.0335 52.1116 -69.1242 176.1484 -68.725 52.8886 174.6455 -63.7409 48.2722 169.8858 -17.257 125.6441 100.9231 -116.1759 -136.284 6.6171 92.8985 -49.2725 -22.5354 -164.7065 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|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 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. 0.00460 0.00830 0.01609 0.01845 0.02229 0.02852 0.03032 0.03779 0.03950 0.04358 0.04437 0.04862 0.04951 0.05343 0.05679 0.05979 0.06061 0.06269 0.06478 0.07161 0.07498 0.08630 0.09039 0.10045 0.10357 0.11577 0.18665 0.19423 0.21064 0.22217 0.22630 0.23606 0.27711 0.28997 0.33186 0.33714 0.33927 0.34038 0.34098 0.34253 0.34327 0.34612 0.34810 0.35679 0.50271 Angle between quadratic step and forces= 64.05 degrees. 1 2 0.00039232 0.00000016 0.00000016 0.00000003 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 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.01737 2.07602 2.07948 2.85941 2.98266 2.89103 2.96451 2.08406 2.08118 2.08035 2.07713 2.07937 2.88766 2.08761 2.08187 2.89262 2.56042 2.06894 1.94705 1.95977 1.63646 1.90553 1.99051 2.01272 1.72903 1.96599 1.96464 1.69625 2.06732 2.00916 1.85805 1.93101 1.93959 1.95377 1.90468 1.87747 1.99350 2.00042 1.56852 1.90913 1.99059 1.98468 1.93177 1.99840 1.69502 1.87025 2.06673 1.90321 1.82090 1.98940 1.88509 1.85252 2.09478 2.12265 -2.23178 -0.10516 1.97936 1.90580 -2.25076 -0.16625 -0.17726 1.94936 -2.24931 0.84757 -1.20447 2.86571 0.81368 -1.19174 3.03940 -0.51827 -2.63038 1.57651 1.25781 -0.85430 -2.93059 -2.71852 1.45255 -0.62373 2.98595 -1.07489 0.95299 0.98933 -3.07150 -1.04362 -1.16971 1.05264 3.08052 -3.08902 1.07820 -0.92417 -1.29160 2.87562 0.87325 0.90952 -1.20644 3.07437 -1.19948 0.92308 3.04814 -1.11249 0.84251 2.96507 -0.30119 2.19290 1.76144 -2.02765 -2.37860 0.11549 1.62139 -0.85997 -0.39332 -2.87467 0.00005 -0.00002 -0.00000 0.00003 0.00005 -0.00005 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00002 0.00001 -0.00004 -0.00008 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00002 -0.00000 -0.00000 -0.00002 0.00003 0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00003 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00002 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 0.00000 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 0.00030 -0.00006 -0.00001 0.00018 0.00027 -0.00036 -0.00011 -0.00003 -0.00002 -0.00003 0.00003 0.00000 0.00017 0.00008 0.00005 -0.00034 -0.00013 0.00004 -0.00007 0.00007 0.00003 0.00004 0.00031 -0.00037 0.00005 -0.00040 0.00010 0.00008 0.00010 0.00005 -0.00009 -0.00051 0.00016 -0.00021 0.00045 0.00021 0.00016 0.00014 0.00024 -0.00018 -0.00019 -0.00011 0.00047 -0.00017 0.00013 -0.00064 0.00011 0.00017 -0.00024 -0.00001 -0.00014 0.00017 0.00030 -0.00015 -0.00076 -0.00137 -0.00133 -0.00081 -0.00142 -0.00138 -0.00042 -0.00103 -0.00100 0.00014 0.00047 0.00016 0.00048 0.00016 0.00049 0.00037 0.00118 0.00075 0.00038 0.00119 0.00076 0.00017 0.00098 0.00055 -0.00015 -0.00012 -0.00008 0.00024 0.00027 0.00030 0.00008 0.00010 0.00014 -0.00062 -0.00002 -0.00023 -0.00062 -0.00001 -0.00022 -0.00042 0.00018 -0.00003 -0.00008 -0.00030 -0.00034 -0.00055 0.00017 -0.00004 0.00009 0.00043 0.00080 0.00114 0.00016 0.00050 -0.00019 -0.00075 0.00020 -0.00036 0.00030 -0.00006 -0.00001 0.00018 0.00027 -0.00036 -0.00011 -0.00003 -0.00002 -0.00003 0.00003 0.00000 0.00017 0.00008 0.00005 -0.00034 -0.00013 0.00004 -0.00007 0.00007 0.00003 0.00004 0.00031 -0.00037 0.00005 -0.00040 0.00010 0.00008 0.00010 0.00005 -0.00009 -0.00051 0.00016 -0.00021 0.00045 0.00021 0.00016 0.00014 0.00024 -0.00018 -0.00019 -0.00011 0.00047 -0.00017 0.00013 -0.00064 0.00011 0.00017 -0.00024 -0.00001 -0.00014 0.00017 0.00030 -0.00016 -0.00076 -0.00137 -0.00133 -0.00081 -0.00142 -0.00138 -0.00042 -0.00103 -0.00100 0.00014 0.00047 0.00016 0.00048 0.00016 0.00048 0.00037 0.00118 0.00075 0.00038 0.00119 0.00076 0.00017 0.00098 0.00055 -0.00015 -0.00012 -0.00008 0.00024 0.00027 0.00030 0.00008 0.00010 0.00014 -0.00062 -0.00002 -0.00023 -0.00062 -0.00001 -0.00022 -0.00042 0.00018 -0.00003 -0.00008 -0.00030 -0.00034 -0.00055 0.00017 -0.00004 0.00009 0.00043 0.00080 0.00114 0.00016 0.00050 -0.00019 -0.00075 0.00020 -0.00036 3.01767 2.07596 2.07947 2.85958 2.98293 2.89067 2.96439 2.08403 2.08116 2.08033 2.07716 2.07937 2.88784 2.08769 2.08192 2.89228 2.56029 2.06898 1.94698 1.95985 1.63648 1.90557 1.99082 2.01234 1.72908 1.96558 1.96474 1.69632 2.06742 2.00921 1.85796 1.93050 1.93975 1.95356 1.90513 1.87769 1.99366 2.00057 1.56876 1.90895 1.99039 1.98458 1.93224 1.99823 1.69515 1.86961 2.06685 1.90338 1.82066 1.98938 1.88496 1.85269 2.09508 2.12249 -2.23254 -0.10653 1.97802 1.90499 -2.25218 -0.16763 -0.17768 1.94832 -2.25031 0.84771 -1.20400 2.86587 0.81416 -1.19158 3.03989 -0.51791 -2.62920 1.57726 1.25818 -0.85311 -2.92983 -2.71836 1.45353 -0.62319 2.98580 -1.07501 0.95291 0.98958 -3.07123 -1.04332 -1.16963 1.05274 3.08066 -3.08964 1.07818 -0.92440 -1.29222 2.87561 0.87303 0.90910 -1.20626 3.07434 -1.19956 0.92278 3.04780 -1.11304 0.84268 2.96502 -0.30110 2.19334 1.76224 -2.02651 -2.37844 0.11599 1.62119 -0.86072 -0.39312 -2.87503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000017 0.001634 0.000392 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.999051e-07 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 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 1.5967 1.0986 1.1004 1.5131 1.5784 1.5299 1.5687 1.1028 1.1013 1.1009 1.0992 1.1004 1.5281 1.1047 1.1017 1.5307 1.3549 1.0948 -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 = -0.0001|-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 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 12 12 13 1 1 8 11 11 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 16 16 16 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 12 13 16 13 16 16 8 16 16 15 17 17 111.558 112.2867 93.762 109.179 114.0479 115.3203 99.0661 112.6427 112.5653 97.1877 118.4488 115.1163 106.4587 110.6389 111.1304 111.9429 109.13 107.5714 114.2192 114.6158 89.8697 109.385 114.0521 113.714 110.6825 114.4999 97.1175 107.1573 118.415 109.0458 104.3298 113.9842 108.008 106.1413 120.0221 121.6187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 2 9 9 10 10 2 2 12 12 13 13 1 1 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 1 16 1 16 1 16 15 17 15 17 15 17 11 17 11 -127.8715 -6.025 113.4088 109.1943 -128.9592 -9.5254 -10.1564 111.6901 -128.8761 48.5621 -69.011 164.1933 46.6202 -68.2819 174.145 -29.695 -150.7099 90.3275 72.067 -48.9479 -167.9105 -155.7599 83.2252 -35.7374 171.0822 -61.5865 54.6024 56.6847 -175.984 -59.795 -67.0195 60.3118 176.5008 -176.9879 61.7763 -52.9512 -74.0032 164.761 50.0335 52.1116 -69.1242 176.1484 -68.725 52.8886 174.6455 -63.7409 48.2722 169.8858 -17.257 125.6441 100.9231 -116.1759 -136.284 6.6171 92.8985 -49.2725 -22.5354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 155 A 148 A 148 245 155 26 26 307.6128972268 17 17 17 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0103718885 0.000000 2.543382 0.000000 1.596724 1.578355 0.000000 1.098580 3.350320 2.246217 0.000000 1.100415 3.224761 2.256798 1.792229 0.000000 2.236533 2.236788 1.101315 2.391028 3.031394 0.000000 2.242496 2.200450 1.100875 2.945980 2.416890 1.776755 0.000000 2.401909 1.529866 2.364883 3.395255 2.769546 3.315881 2.852254 0.000000 3.407673 2.219985 3.389966 4.329974 3.770761 4.256491 3.888203 1.099172 0.000000 2.588000 2.225680 2.636283 3.678561 2.502624 3.720821 2.716926 1.100357 1.794952 0.000000 3.165024 1.568749 2.618901 3.637199 4.105510 2.815154 3.548257 2.324228 2.540281 3.361760 0.000000 4.100931 2.214845 3.575511 4.655714 4.949692 3.859018 4.388549 2.670458 2.416927 3.714752 1.104717 0.000000 3.688595 2.260100 2.946135 3.918043 4.716130 2.712793 3.881553 3.340695 3.633705 4.314843 1.101678 1.775425 0.000000 3.499689 1.102836 2.245743 4.321227 4.038929 2.767356 2.445392 2.272488 2.732554 2.701499 2.268459 2.586149 2.739940 0.000000 1.513133 2.159837 2.270714 2.202550 2.219170 2.972544 3.108120 1.528085 2.216381 2.213207 2.309117 3.006166 3.142667 3.231544 0.000000 2.406676 2.323595 2.713134 2.672240 3.375724 2.992095 3.759874 2.334734 2.694279 3.307700 1.530706 2.274378 2.158088 3.359790 1.354916 0.000000 2.751417 3.194924 3.208264 2.556667 3.775447 3.167965 4.297049 3.370626 3.781450 4.267236 2.284451 3.071965 2.442476 4.209920 2.142395 1.094835 0.000000 C7H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;8;11;15;16;4;5;6;7;9;10;12;13;14;17/rA:17nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0/rB:;;;;;;;;;;;;;;;;/rC:1.5495,.5343,-.0751;-.45,-1.0362,-.1417;.9387,-.7341,-.8284;1.8418,1.3221,-.7828;2.4155,.271,.5507;.8296,-.5307,-1.9053;1.5931,-1.6128,-.7207;-.1395,-.5233,1.2658;-1.013,-.4758,1.9313;.6799,-1.0518,1.7759;-1.5455,.0275,-.501;-2.4865,-.1841,.0378;-1.7912,.086,-1.5733;-.7613,-2.0875,-.2609;.2709,.8268,.6795;-.7423,1.2686,-.1041;-.5991,2.0816,-.8233; 4.2070046 3.2830397 2.9464012 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 155 155 155 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -272.374129910637 -272.374129911 1 2.690340783601e+02 -1.244078923787e+03 3.950681901780e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147432509 LenY= 2147408043 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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. 5018 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=129412387. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.87D-15 1.85D-09 XBig12= 3.58D+01 3.06D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.87D-15 1.85D-09 XBig12= 4.58D+00 4.45D-01. 51 vectors produced by pass 2 Test12= 5.87D-15 1.85D-09 XBig12= 1.26D-01 7.33D-02. 51 vectors produced by pass 3 Test12= 5.87D-15 1.85D-09 XBig12= 1.01D-03 6.49D-03. 51 vectors produced by pass 4 Test12= 5.87D-15 1.85D-09 XBig12= 6.33D-06 3.49D-04. 51 vectors produced by pass 5 Test12= 5.87D-15 1.85D-09 XBig12= 3.43D-08 2.05D-05. 34 vectors produced by pass 6 Test12= 5.87D-15 1.85D-09 XBig12= 1.70D-10 1.48D-06. 3 vectors produced by pass 7 Test12= 5.87D-15 1.85D-09 XBig12= 6.77D-13 8.56D-08. 3 vectors produced by pass 8 Test12= 5.87D-15 1.85D-09 XBig12= 2.69D-15 5.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 346 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.329 -2.308 66.684 4.185 -4.050 65.011 86.269 -4.179 75.070 8.282 -4.449 76.612 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT843S 2025-03-11T14:13:08.000 -10.30979 -10.30921 -10.30518 -10.30368 -10.29634 -10.29095 -10.28916 -0.98730 -0.83768 -0.80875 -0.78069 -0.69453 -0.63892 -0.60414 -0.57248 -0.54860 -0.53976 -0.49548 -0.45831 -0.44769 -0.43204 -0.42178 -0.41517 -0.41086 -0.38825 -0.28348 0.03279 0.13359 0.16372 0.17021 0.18715 0.19468 0.20651 0.21257 0.22754 0.24111 0.25168 0.26558 0.27422 0.28560 0.30662 0.31713 0.35936 0.38570 0.44184 0.47428 0.50756 0.52076 0.54859 0.56070 0.58033 0.60249 0.62990 0.63419 0.66953 0.67831 0.68425 0.70042 0.72120 0.72812 0.73511 0.74380 0.75247 0.76016 0.76658 0.77606 0.77852 0.78332 0.79656 0.80364 0.80994 0.82911 0.84962 0.88952 0.91954 1.00367 1.02099 1.03958 1.07412 1.12467 1.21059 1.25261 1.28598 1.32833 1.38279 1.42897 1.46360 1.52704 1.59007 1.62114 1.65306 1.66814 1.70149 1.71635 1.75122 1.78278 1.80008 1.80465 1.82963 1.86209 1.87525 1.89270 1.91998 1.93296 1.94493 1.95766 1.97419 1.99224 2.00112 2.01903 2.03264 2.06069 2.07189 2.09117 2.10896 2.14194 2.16823 2.20398 2.21644 2.24059 2.27440 2.33298 2.35802 2.38936 2.44263 2.45280 2.48591 2.53570 2.59766 2.61784 2.66334 2.68241 2.68836 2.73037 2.75269 2.81518 2.86406 2.89623 2.92846 2.96085 2.99153 3.00568 3.03890 3.08803 3.11372 3.15137 3.16520 3.21932 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C H H H H C H H C H H H C C H 0.057084 -0.220280 0.002937 0.036004 0.034563 0.028930 0.035023 0.030951 0.040694 0.033841 0.066917 0.044509 0.034431 0.014113 -0.207000 -0.064285 0.031568 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 11 15 16 C C C C C C C 0.127651 -0.206167 0.066890 0.105485 0.145857 -0.207000 -0.032717 0.00000 9.24848933e-02 -3.68768286e-01 -3.49839798e-01 7.73291860e+01 -2.30825155e+00 6.66836053e+01 4.18494010e+00 -4.05043760e+00 6.50107035e+01 -10.8985 -7.4477 -0.0006 -0.0005 0.0003 12.2563 273.0617 360.0467 418.1239 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 273.0614 360.0467 418.1236 499.3001 592.5199 669.7464 746.3543 791.2213 822.6576 853.5697 883.2360 897.7440 922.5596 940.8240 954.1946 982.3264 1019.0532 1051.4936 1089.2970 1125.5739 1139.9438 1176.2230 1190.8796 1224.0308 1248.9064 1267.3683 1287.5695 1304.7538 1313.8497 1339.2989 1451.9526 1459.5114 1480.8221 1505.4466 1629.6058 3044.4746 3069.4927 3078.8696 3080.8463 3090.7676 3111.6950 3134.9085 3151.5504 3158.0285 3183.0996 1.7231 1.8677 2.2076 1.9288 3.6802 4.8050 2.5144 1.8913 2.4098 1.4635 2.2212 2.2247 1.9909 2.1720 1.7972 2.0241 1.7078 1.6456 1.4787 1.1134 1.1869 1.7082 1.2719 1.5106 1.4142 1.5346 1.4685 1.5395 1.5296 1.6885 1.0982 1.0947 1.1184 1.1220 6.8442 1.0646 1.0633 1.0718 1.0621 1.0742 1.1028 1.1091 1.1101 1.1091 1.0927 0.0757 0.1426 0.2274 0.2833 0.7612 1.2699 0.8252 0.6976 0.9609 0.6282 1.0209 1.0564 0.9984 1.1327 0.9641 1.1508 1.0449 1.0720 1.0338 0.8311 0.9087 1.3924 1.0628 1.3335 1.2997 1.4523 1.4343 1.5441 1.5557 1.7845 1.3641 1.3739 1.4449 1.4982 10.7087 5.8140 5.9026 5.9862 5.9394 6.0462 6.2914 6.4219 6.4965 6.5169 6.5232 0.6394 0.6215 8.0182 0.1024 13.9550 33.5440 15.2938 28.8114 4.9733 26.7270 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