Gaussian 16 GINC-N1979 HUILINGS Title Card Required ES64L-G16RevA.03 23-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 17 17 26 26 148 (5D, 7F) def2SVP 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)] RwB97XD def2SVP FOpt #p opt freq wb97xd def2svp 84.0749 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17/rA:17nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-.73,.0182,.8091;-1.4428,-.8765,-.1555;-.7476,.3196,-.7257;.6856,.244,-1.2021;1.4408,-.574,-.1293;.7133,-.2256,1.1896;-1.2083,1.3332,.2757;-2.5288,-.8787,-.1434;-1.0049,-1.8487,-.3513;.7718,-.1975,-2.1955;1.0902,1.2558,-1.2667;2.5109,-.361,-.0999;1.3387,-1.6406,-.3375;.8195,-1.0094,1.9402;1.1236,.6885,1.623;-.5625,2.19,.4364;-2.2695,1.5628,.333; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2940566.1.pod_smp.q/Gau-34857.inp" -scrdir="/work/2940566.1.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 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 R19 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 2 3 6 7 3 8 9 4 7 5 10 11 6 12 13 14 15 16 17 1.4963 1.5641 1.5123 1.4975 1.4964 1.0861 1.0841 1.5123 1.4974 1.546 1.0905 1.0917 1.546 1.0915 1.0915 1.0905 1.0916 1.0848 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 1 1 3 3 8 1 2 2 4 3 3 3 5 5 10 4 4 4 6 6 12 1 1 1 5 5 14 1 1 3 3 16 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 6 7 6 7 8 9 8 9 9 4 4 7 7 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 16 17 17 121.3619 98.2415 106.7811 122.4085 118.0591 117.4013 118.0558 117.4081 113.84 106.7834 121.3572 98.2417 122.4153 105.7127 112.4647 108.8765 112.2895 110.5176 106.9801 104.052 113.2261 109.816 113.2259 109.8091 106.714 105.7108 112.4603 108.8824 112.2902 110.5222 106.9759 116.7849 118.5803 116.7793 118.5817 113.9797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 6 2 2 2 3 3 3 7 7 7 2 2 6 6 8 8 9 9 1 1 1 2 2 2 7 7 7 2 2 4 4 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 2 2 2 3 6 6 6 6 6 6 6 6 6 7 7 7 7 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 9 8 9 4 5 14 15 5 14 15 5 14 15 16 17 16 17 4 7 4 7 5 10 11 5 10 11 5 10 11 16 17 16 17 6 12 13 6 12 13 6 12 13 1 14 15 1 14 15 1 14 15 159.6149 17.2221 -64.1252 153.482 0.0068 42.9754 -79.8885 161.7325 -19.9283 -142.7923 98.8288 -82.8816 154.2545 35.8756 -152.9314 64.561 -17.3014 -159.8091 -159.6057 64.1284 -17.2075 -153.4734 19.9174 142.7845 -98.8325 -42.9841 79.883 -161.734 82.8756 -154.2573 -35.8742 152.9384 -64.5605 17.3093 159.8104 -32.0179 -155.3701 85.4672 -154.9963 81.6515 -37.5112 85.6363 -37.7159 -156.8786 32.0217 154.9938 -85.6407 155.3741 -81.6538 37.7117 -85.4682 37.5039 156.8694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 245 155 306.9246297875 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 6 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00342 0.01288 0.02670 0.02893 0.03086 0.03288 0.03306 0.03545 0.03948 0.03967 0.04684 0.05319 0.05335 0.06049 0.06238 0.06846 0.06966 0.07187 0.07316 0.07395 0.08655 0.10625 0.10734 0.11197 0.18466 0.18862 0.20207 0.23176 0.25161 0.27176 0.27289 0.28762 0.29241 0.29359 0.32971 0.34623 0.34633 0.34680 0.34759 0.34804 0.35131 0.35205 0.35386 0.35493 0.41394 -4.72621892e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 2.82608 2.88676 2.86467 2.82842 2.82608 2.07427 2.06995 2.86467 2.82842 2.92539 2.07868 2.08141 2.92539 2.08055 2.08252 2.07868 2.08141 2.07090 2.07625 2.13088 1.72391 1.87956 2.15137 2.07521 2.04618 2.07521 2.04618 1.98325 1.87956 2.13088 1.72391 2.15137 1.83356 1.97102 1.90081 1.96412 1.93195 1.86278 1.82478 1.97621 1.91592 1.97621 1.91592 1.85523 1.83356 1.97102 1.90082 1.96412 1.93195 1.86278 2.03454 2.08414 2.03454 2.08414 1.98681 2.76276 0.26608 -1.09875 2.68774 -0.00000 0.79168 -1.35518 2.86190 -0.33157 -2.47843 1.73866 -1.45635 2.67997 0.61387 -2.67797 1.10604 -0.26797 -2.76715 -2.76276 1.09875 -0.26608 -2.68774 0.33157 2.47843 -1.73866 -0.79168 1.35518 -2.86191 1.45635 -2.67997 -0.61387 2.67797 -1.10604 0.26797 2.76715 -0.53155 -2.69050 1.52260 -2.68284 1.44139 -0.62869 1.51760 -0.64135 -2.71143 0.53155 2.68284 -1.51760 2.69050 -1.44139 0.64135 -1.52260 0.62869 2.71143 0.00002 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 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 -0.00000 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00003 0.00003 -0.00000 0.00002 0.00003 -0.00001 0.00001 -0.00000 0.00002 0.00011 -0.00000 -0.00002 0.00011 -0.00001 -0.00002 -0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00003 0.00014 -0.00020 0.00014 -0.00020 0.00007 0.00003 -0.00002 0.00001 0.00003 0.00008 -0.00006 0.00007 -0.00015 -0.00004 0.00009 0.00001 -0.00004 -0.00002 -0.00004 -0.00002 0.00010 0.00008 -0.00006 0.00007 -0.00015 -0.00003 0.00009 -0.00015 0.00011 -0.00015 0.00011 0.00005 -0.00017 -0.00021 -0.00013 -0.00017 0.00000 0.00023 0.00038 0.00027 0.00021 0.00037 0.00025 0.00020 0.00035 0.00023 0.00013 0.00010 0.00014 0.00012 0.00017 0.00013 0.00021 0.00017 -0.00021 -0.00037 -0.00025 -0.00023 -0.00038 -0.00027 -0.00020 -0.00035 -0.00023 -0.00013 -0.00010 -0.00014 -0.00012 0.00036 0.00043 0.00034 0.00046 0.00052 0.00043 0.00047 0.00054 0.00045 -0.00036 -0.00046 -0.00047 -0.00043 -0.00052 -0.00054 -0.00034 -0.00044 -0.00045 0.00002 -0.00004 -0.00001 0.00001 0.00002 0.00005 0.00006 -0.00001 0.00001 -0.00005 0.00003 0.00005 -0.00005 0.00003 0.00005 0.00003 0.00005 0.00005 0.00005 -0.00002 0.00005 -0.00002 -0.00005 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00005 -0.00005 -0.00000 -0.00004 0.00002 -0.00000 0.00010 -0.00007 -0.00003 -0.00003 0.00006 -0.00003 0.00006 -0.00004 0.00000 -0.00004 0.00002 0.00000 0.00010 -0.00007 0.00004 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00005 -0.00002 0.00008 -0.00005 -0.00003 0.00007 -0.00005 -0.00003 0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00005 0.00003 -0.00007 0.00005 0.00002 -0.00008 0.00005 0.00003 -0.00007 -0.00000 -0.00000 0.00001 0.00001 -0.00008 -0.00002 0.00001 -0.00003 0.00003 0.00006 -0.00001 0.00005 0.00008 0.00008 0.00003 0.00002 0.00002 -0.00003 -0.00005 -0.00001 -0.00006 -0.00007 0.00005 -0.00001 -0.00002 0.00003 0.00005 0.00004 0.00006 -0.00002 0.00003 0.00006 0.00003 0.00003 0.00006 0.00002 0.00002 0.00003 0.00003 0.00006 0.00004 -0.00004 0.00006 0.00002 -0.00002 0.00014 -0.00019 0.00014 -0.00019 0.00006 0.00002 -0.00004 0.00006 -0.00002 0.00008 -0.00010 0.00008 -0.00015 0.00006 0.00002 -0.00002 -0.00006 0.00004 -0.00006 0.00004 0.00006 0.00008 -0.00010 0.00008 -0.00015 0.00006 0.00002 -0.00011 0.00009 -0.00011 0.00009 0.00003 -0.00016 -0.00021 -0.00015 -0.00020 0.00000 0.00018 0.00036 0.00034 0.00016 0.00034 0.00032 0.00014 0.00032 0.00030 0.00013 0.00011 0.00013 0.00011 0.00016 0.00015 0.00021 0.00020 -0.00016 -0.00034 -0.00032 -0.00018 -0.00036 -0.00034 -0.00014 -0.00032 -0.00030 -0.00013 -0.00011 -0.00013 -0.00011 0.00028 0.00041 0.00034 0.00043 0.00056 0.00049 0.00046 0.00059 0.00052 -0.00028 -0.00043 -0.00046 -0.00041 -0.00056 -0.00059 -0.00034 -0.00049 -0.00052 2.82613 2.88674 2.86465 2.82845 2.82613 2.07431 2.07001 2.86465 2.82845 2.92544 2.07871 2.08143 2.92544 2.08058 2.08255 2.07871 2.08143 2.07096 2.07629 2.13084 1.72397 1.87957 2.15136 2.07535 2.04600 2.07535 2.04600 1.98331 1.87957 2.13084 1.72397 2.15136 1.83364 1.97092 1.90090 1.96397 1.93201 1.86280 1.82476 1.97615 1.91596 1.97615 1.91596 1.85529 1.83364 1.97092 1.90090 1.96397 1.93201 1.86280 2.03443 2.08424 2.03443 2.08424 1.98684 2.76260 0.26587 -1.09890 2.68755 -0.00000 0.79186 -1.35482 2.86225 -0.33141 -2.47809 1.73898 -1.45621 2.68029 0.61418 -2.67784 1.10615 -0.26784 -2.76704 -2.76261 1.09890 -0.26587 -2.68755 0.33141 2.47809 -1.73898 -0.79186 1.35482 -2.86225 1.45621 -2.68029 -0.61417 2.67784 -1.10615 0.26784 2.76704 -0.53127 -2.69009 1.52294 -2.68241 1.44195 -0.62820 1.51806 -0.64076 -2.71091 0.53127 2.68241 -1.51806 2.69009 -1.44195 0.64076 -1.52294 0.62820 2.71091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000008 0.000944 0.000218 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.347712e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 2 3 6 7 3 8 9 4 7 5 10 11 6 12 13 14 15 16 17 1.4955 1.5276 1.5159 1.4967 1.4955 1.0977 1.0954 1.5159 1.4967 1.548 1.1 1.1014 1.548 1.101 1.102 1.1 1.1014 1.0959 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 6 1 1 3 3 8 1 2 2 4 3 3 3 5 5 10 4 4 4 6 6 12 1 1 1 5 5 14 1 1 3 3 16 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 6 7 6 7 8 9 8 9 9 4 4 7 7 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 16 17 17 122.0902 98.7725 107.6907 123.2647 118.9006 117.2375 118.9006 117.2376 113.6319 107.6906 122.0902 98.7725 123.2647 105.0552 112.9311 108.9087 112.5357 110.6926 106.7293 104.5521 113.2285 109.7741 113.2285 109.774 106.2969 105.0552 112.9311 108.9087 112.5357 110.6925 106.7293 116.5707 119.4126 116.5707 119.4126 113.836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 6 2 2 2 3 3 3 7 7 7 2 2 6 6 8 8 9 9 1 1 1 2 2 2 7 7 7 2 2 4 4 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 2 2 2 2 3 6 6 6 6 6 6 6 6 6 7 7 7 7 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 9 8 9 4 5 14 15 5 14 15 5 14 15 16 17 16 17 4 7 4 7 5 10 11 5 10 11 5 10 11 16 17 16 17 6 12 13 6 12 13 6 12 13 1 14 15 1 14 15 1 14 158.2947 15.2451 -62.9539 153.9964 0.0 45.3599 -77.6464 163.9751 -18.9974 -142.0037 99.6178 -83.4428 153.5509 35.1724 -153.4365 63.3713 -15.3536 -158.5458 -158.2947 62.954 -15.245 -153.9964 18.9974 142.0037 -99.6177 -45.3599 77.6464 -163.9751 83.4428 -153.5509 -35.1724 153.4365 -63.3713 15.3536 158.5458 -30.4555 -154.1543 87.2385 -153.7156 82.5856 -36.0216 86.9523 -36.7465 -155.3537 30.4555 153.7156 -86.9523 154.1543 -82.5856 36.7465 -87.2386 36.0215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0101135783 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;4;5;6;7;8;9;10;11;12;13;14;15;16;17/rA:17nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-.73,.0182,.8091;-1.4428,-.8765,-.1555;-.7476,.3196,-.7257;.6856,.244,-1.2021;1.4408,-.574,-.1293;.7133,-.2256,1.1896;-1.2083,1.3332,.2757;-2.5288,-.8787,-.1434;-1.0049,-1.8487,-.3513;.7718,-.1975,-2.1955;1.0902,1.2558,-1.2667;2.5109,-.361,-.0999;1.3387,-1.6406,-.3375;.8195,-1.0094,1.9401;1.1236,.6885,1.623;-.5625,2.19,.4364;-2.2695,1.5628,.333; 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4.5060665 2.9615025 2.7252967 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;4;5;6;7;8;9;10;11;12;13;14;15;16;17/rA:17nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-.7245,.0215,.7909;-1.4553,-.8767,-.1553;-.7418,.3157,-.7078;.6869,.2389,-1.2088;1.4491,-.5649,-.1276;.7146,-.2328,1.1939;-1.2124,1.3398,.277;-2.553,-.8792,-.1432;-1.0163,-1.8606,-.3536;.7673,-.2154,-2.2074;1.0912,1.2602,-1.292;2.5257,-.3368,-.0952;1.368,-1.6436,-.3384;.8152,-1.0306,1.9445;1.1251,.683,1.6479;-.5564,2.2026,.4389;-2.2832,1.579,.3363; 0.000000 1.495431 0.000000 1.527437 1.495429 0.000000 2.457292 2.635055 1.515939 0.000000 2.431450 2.921209 2.431450 1.547883 0.000000 1.515939 2.635055 2.457292 2.448685 1.547882 0.000000 1.496684 2.271326 1.496685 2.650865 3.297721 2.650865 0.000000 2.242127 1.097727 2.242126 3.589229 4.014396 3.589229 2.626351 0.000000 2.221965 1.095394 2.221964 2.835534 2.794309 2.835533 3.267769 1.835335 0.000000 3.357307 3.096471 2.192762 1.100033 2.216418 3.401706 3.536988 3.965556 3.053598 0.000000 3.028120 3.513247 2.143131 1.101511 2.194202 2.924052 2.788319 4.379114 3.880877 1.766441 0.000000 3.387891 4.017947 3.387892 2.225489 1.101032 2.225489 4.113815 5.107817 3.864568 2.751028 2.457725 0.000000 2.902814 2.931282 2.902813 2.182900 1.102106 2.182901 3.992192 3.999500 2.394207 2.427626 3.068780 1.762723 0.000000 2.192762 3.096472 3.357307 3.401707 2.216418 1.100033 3.536988 3.965558 3.053598 4.231470 3.974751 2.751026 2.427628 0.000000 2.143131 3.513248 3.028120 2.924049 2.194200 1.101511 2.788320 4.379115 3.880877 3.974749 2.996198 2.457721 3.068780 1.766441 0.000000 2.215735 3.262428 2.215735 2.849001 3.464360 2.849002 1.095893 3.717894 4.165188 3.821229 2.568777 4.029109 4.370416 3.821231 2.568779 0.000000 2.249870 2.637728 2.249870 3.606210 4.329099 3.606209 1.098771 2.519020 3.729771 4.358421 3.760259 5.194463 4.916404 4.358421 3.760260 1.838808 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;4;5;6;7;8;9;10;11;12;13;14;15;16;17/rA:17nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.6271,-.7637,.0304;1.0163,0,1.2558;.6271,.7637,.0304;-.7964,1.2243,-.2134;-1.6792,0,.1297;-.7964,-1.2243,-.2134;1.4269,0,-.978;2.0684,0,1.5688;.3095,0,2.0927;-1.065,2.1157,.3726;-.9059,1.4981,-1.2747;-2.6457,0,-.3976;-1.9146,0,1.2064;-1.065,-2.1157,.3726;-.906,-1.4981,-1.2747;1.0483,0,-2.0064;2.5235,0,-.9088; 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4.5036404 2.9628270 2.7255918 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 -3.99882124e-01 -3.23179922e-06 -7.41239319e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000295688 0.002492631 -0.011871914 0.002711918 0.006069612 0.001157992 0.000540103 -0.002250440 0.011915418 -0.001329658 -0.003607717 0.003742628 -0.006191038 0.006128544 0.001280046 -0.001467393 -0.001959207 -0.004807803 0.001063205 -0.006263961 -0.001239436 -0.008035607 -0.000881968 -0.000076543 0.002787399 -0.007319029 -0.001477266 0.000835842 -0.002333213 -0.006164385 0.002471318 0.005992520 -0.000694044 0.006250106 0.000996227 0.000122455 -0.000355396 -0.006670967 -0.001313393 0.000966745 -0.004496971 0.004807422 0.002511584 0.005321163 0.002853642 0.004471353 0.006337064 0.001199220 -0.007526167 0.002445713 0.000565961 0.011915418 0.004496077 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) Closed 1 1 1 -272.405759518911 -272.405759890049 -0.000000371137 -272.405759910724 -0.000000020676 -272.405759913364 -0.000000002640 -272.405759913576 -0.000000000211 -272.405759913581 -0.000000000005 -272.405759913584 -0.000000000003 -272.405759914 7 2.690485073842e+02 -1.241217442655e+03 3.934648949194e+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) PT938.700S Tue Apr 23 17:09:27 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C C C H H H H H H H H H H -0.237610 0.004432 -0.237613 0.098613 -0.096953 0.098595 0.026088 0.036963 0.035102 0.037744 0.030607 0.031756 0.032924 0.037733 0.030608 0.035114 0.035898 -0.00000 -10.31292 -10.31026 -10.30392 -10.30371 -10.30143 -10.30141 -10.29746 -1.03448 -0.87617 -0.79706 -0.78217 -0.69789 -0.64467 -0.59388 -0.58202 -0.55763 -0.51194 -0.49978 -0.49479 -0.45159 -0.44386 -0.42647 -0.41179 -0.41059 -0.38012 -0.29619 0.13150 0.13556 0.15892 0.17830 0.18800 0.19100 0.19578 0.21092 0.22398 0.25441 0.26416 0.26789 0.27278 0.30602 0.30714 0.32954 0.36151 0.39189 0.41124 0.45736 0.50431 0.51829 0.53823 0.57726 0.57728 0.60388 0.61515 0.65409 0.68513 0.68578 0.69343 0.70253 0.72367 0.72942 0.73220 0.73679 0.74146 0.75103 0.76464 0.76561 0.77489 0.78153 0.78412 0.79940 0.80752 0.81250 0.81996 0.87580 0.87710 0.91261 0.98056 0.98680 1.08234 1.11383 1.23805 1.26429 1.31542 1.33807 1.39875 1.42005 1.44856 1.54940 1.57664 1.58564 1.64405 1.66762 1.70299 1.72596 1.73804 1.76737 1.81547 1.81901 1.83400 1.84648 1.86884 1.86917 1.87825 1.89980 1.91895 1.93592 1.94519 1.96079 1.98672 1.99456 2.01347 2.02857 2.04613 2.12349 2.13613 2.16993 2.21532 2.22126 2.23365 2.30471 2.31096 2.32888 2.34689 2.40281 2.41740 2.48012 2.50272 2.51024 2.57268 2.63528 2.63663 2.70545 2.72775 2.77388 2.78582 2.82822 2.85015 2.95331 2.95684 2.98092 2.98952 3.01620 3.03455 3.04666 3.07658 3.12853 3.17222 3.23958 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 C C C C H H H H H H H H H H -0.226069 -0.011364 -0.226069 0.090963 -0.109216 0.090963 0.009914 0.040605 0.038792 0.041425 0.034374 0.034880 0.036615 0.041425 0.034374 0.038329 0.040060 -0.00000 -3.94680048e-01 2.74073292e-07 -7.41532907e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0032 0.0000 -0.1885 1.0207 -43.2868 -46.1185 -41.3819 0.0000 -0.1081 0.0000 0.3090 -2.5227 2.2138 0.0000 -0.1081 0.0000 1.3773 0.0000 -0.9411 -6.0246 -0.0000 -0.0713 -1.1116 0.0000 0.0930 0.0000 -399.3571 -238.4951 -191.2242 0.0000 3.5019 0.0000 0.0000 -1.2418 -0.0000 -114.4348 -100.0200 -74.2612 0.0000 -1.2464 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(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 -272.4057599 4.653E-9 1.314E-5 0.3005038,1.4481348,-1.7486386,0.3182128,0.0373812,0.6488804 C01 [X(C7H10)] 0.3994219 -0.0397391 -0.0124088 0.000008519 -0.000003102 0.000016845 -0.000028609 0.000005655 0.000001539 0.000008239 0.000003558 -0.000016959 -0.000008223 0.000008487 0.000037280 0.000006239 -0.000016555 -0.000003324 -0.000009120 0.000021901 -0.000031143 -0.000010365 -0.000004719 -0.000000821 -0.000020282 -0.000007843 -0.000001258 0.000023235 -0.000014871 -0.000003219 -0.000000128 -0.000013337 -0.000008145 0.000007284 0.000011967 -0.000008055 0.000012624 0.000008313 0.000001468 0.000001534 -0.000014038 -0.000002846 -0.000000026 -0.000015435 0.000002493 0.000007434 0.000008166 0.000011850 0.000020151 0.000012431 0.000002225 -0.000018506 0.000009422 0.000002068 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17/rA:17nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-.7247,.0216,.791;-1.4555,-.8767,-.1553;-.742,.3159,-.7079;.6867,.2388,-1.2089;1.4493,-.5646,-.1275;.7144,-.2329,1.194;-1.2124,1.34,.2771;-2.5531,-.8796,-.1432;-1.0159,-1.8602,-.3535;.7668,-.2164,-2.2071;1.0911,1.2599,-1.2927;2.5257,-.3357,-.095;1.3688,-1.6432,-.3384;.8147,-1.0313,1.9439;1.125,.6824,1.6485;-.5559,2.2024,.4388;-2.283,1.5796,.3365; Gaussian 16 GINC-N1979 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;4;5;6;7;8;9;10;11;12;13;14;15;16;17/rA:17nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-.7247,.0216,.791;-1.4555,-.8767,-.1553;-.742,.3159,-.7079;.6867,.2388,-1.2089;1.4493,-.5646,-.1275;.7144,-.2329,1.194;-1.2124,1.34,.2771;-2.5531,-.8796,-.1432;-1.0159,-1.8602,-.3535;.7668,-.2164,-2.2071;1.0911,1.2599,-1.2927;2.5257,-.3357,-.095;1.3688,-1.6432,-.3384;.8147,-1.0313,1.9439;1.125,.6824,1.6485;-.5559,2.2024,.4388;-2.283,1.5796,.3365; 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 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/2940566.1.pod_smp.q/Gau-34858.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 2 3 6 7 3 8 9 4 7 5 10 11 6 12 13 14 15 16 17 1.4955 1.5276 1.5159 1.4967 1.4955 1.0977 1.0954 1.5159 1.4967 1.548 1.1 1.1014 1.548 1.101 1.102 1.1 1.1014 1.0959 1.0987 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 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 2 2 3 6 1 1 3 3 8 1 2 2 4 3 3 3 5 5 10 4 4 4 6 6 12 1 1 1 5 5 14 1 1 3 3 16 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 6 7 6 7 8 9 8 9 9 4 4 7 7 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 16 17 17 122.0902 98.7725 107.6907 123.2647 118.9006 117.2375 118.9006 117.2376 113.6319 107.6906 122.0902 98.7725 123.2647 105.0552 112.9311 108.9087 112.5357 110.6926 106.7293 104.5521 113.2285 109.7741 113.2285 109.774 106.2969 105.0552 112.9311 108.9087 112.5357 110.6925 106.7293 116.5707 119.4126 116.5707 119.4126 113.836 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 6 6 7 7 6 2 2 2 3 3 3 7 7 7 2 2 6 6 8 8 9 9 1 1 1 2 2 2 7 7 7 2 2 4 4 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 2 2 2 3 6 6 6 6 6 6 6 6 6 7 7 7 7 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 9 8 9 4 5 14 15 5 14 15 5 14 15 16 17 16 17 4 7 4 7 5 10 11 5 10 11 5 10 11 16 17 16 17 6 12 13 6 12 13 6 12 13 1 14 15 1 14 15 1 14 15 158.2947 15.2451 -62.9539 153.9964 0.0 45.3599 -77.6464 163.9751 -18.9974 -142.0037 99.6178 -83.4428 153.5509 35.1724 -153.4365 63.3713 -15.3536 -158.5458 -158.2947 62.954 -15.245 -153.9964 18.9974 142.0037 -99.6177 -45.3599 77.6464 -163.9751 83.4428 -153.5509 -35.1724 153.4365 -63.3713 15.3536 158.5458 -30.4555 -154.1543 87.2385 -153.7156 82.5856 -36.0216 86.9523 -36.7465 -155.3537 30.4555 153.7156 -86.9523 154.1543 -82.5856 36.7465 -87.2386 36.0215 155.3536 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. 0.00255 0.00660 0.01938 0.02332 0.02812 0.03153 0.03525 0.03567 0.03672 0.03739 0.04004 0.04118 0.04147 0.04185 0.04625 0.05530 0.05880 0.06126 0.06153 0.06284 0.06907 0.07210 0.08200 0.09249 0.12792 0.15892 0.17605 0.20017 0.22083 0.23895 0.25835 0.27340 0.29222 0.29493 0.32222 0.33680 0.33900 0.34014 0.34269 0.34462 0.34508 0.34558 0.34763 0.35585 0.35843 Angle between quadratic step and forces= 76.22 degrees. 1 2 0.00028419 0.00000006 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 2.82608 2.88676 2.86467 2.82842 2.82608 2.07427 2.06995 2.86467 2.82842 2.92539 2.07868 2.08141 2.92539 2.08055 2.08252 2.07868 2.08141 2.07090 2.07625 2.13088 1.72391 1.87956 2.15137 2.07521 2.04618 2.07521 2.04618 1.98325 1.87956 2.13088 1.72391 2.15137 1.83356 1.97102 1.90081 1.96412 1.93195 1.86278 1.82478 1.97621 1.91592 1.97621 1.91592 1.85523 1.83356 1.97102 1.90082 1.96412 1.93195 1.86278 2.03454 2.08414 2.03454 2.08414 1.98681 2.76276 0.26608 -1.09875 2.68774 -0.00000 0.79168 -1.35518 2.86190 -0.33157 -2.47843 1.73866 -1.45635 2.67997 0.61387 -2.67797 1.10604 -0.26797 -2.76715 -2.76276 1.09875 -0.26608 -2.68774 0.33157 2.47843 -1.73866 -0.79168 1.35518 -2.86191 1.45635 -2.67997 -0.61387 2.67797 -1.10604 0.26797 2.76715 -0.53155 -2.69050 1.52260 -2.68284 1.44139 -0.62869 1.51760 -0.64135 -2.71143 0.53155 2.68284 -1.51760 2.69050 -1.44139 0.64135 -1.52260 0.62869 2.71143 0.00002 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 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 -0.00000 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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 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0.00049 0.00055 0.00067 0.00064 0.00062 0.00074 0.00071 -0.00040 -0.00055 -0.00062 -0.00052 -0.00067 -0.00073 -0.00049 -0.00064 -0.00071 0.00005 0.00001 -0.00000 0.00003 0.00005 0.00005 0.00008 -0.00000 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 0.00003 0.00007 0.00005 -0.00005 0.00007 0.00001 -0.00003 0.00017 -0.00021 0.00017 -0.00021 0.00005 0.00001 -0.00005 0.00007 -0.00003 0.00011 -0.00012 0.00009 -0.00014 0.00009 -0.00003 0.00001 -0.00007 0.00005 -0.00007 0.00005 0.00003 0.00011 -0.00012 0.00009 -0.00014 0.00009 -0.00003 -0.00011 0.00009 -0.00011 0.00009 0.00002 -0.00018 -0.00022 -0.00019 -0.00023 0.00000 0.00025 0.00042 0.00046 0.00024 0.00040 0.00045 0.00023 0.00039 0.00044 0.00014 0.00013 0.00012 0.00011 0.00018 0.00019 0.00022 0.00023 -0.00024 -0.00040 -0.00045 -0.00025 -0.00042 -0.00046 -0.00023 -0.00039 -0.00044 -0.00014 -0.00013 -0.00012 -0.00011 0.00040 0.00052 0.00049 0.00055 0.00067 0.00064 0.00062 0.00074 0.00071 -0.00040 -0.00055 -0.00062 -0.00052 -0.00067 -0.00073 -0.00049 -0.00064 -0.00071 2.82612 2.88677 2.86466 2.82845 2.82612 2.07432 2.07002 2.86466 2.82845 2.92542 2.07872 2.08144 2.92542 2.08059 2.08256 2.07872 2.08144 2.07096 2.07630 2.13083 1.72398 1.87957 2.15135 2.07538 2.04597 2.07538 2.04597 1.98330 1.87957 2.13083 1.72398 2.15135 1.83367 1.97090 1.90091 1.96398 1.93204 1.86275 1.82479 1.97614 1.91597 1.97614 1.91597 1.85526 1.83367 1.97090 1.90091 1.96398 1.93204 1.86275 2.03444 2.08424 2.03444 2.08424 1.98683 2.76258 0.26586 -1.09895 2.68752 0.00000 0.79193 -1.35477 2.86237 -0.33133 -2.47803 1.73911 -1.45612 2.68036 0.61431 -2.67783 1.10617 -0.26785 -2.76704 -2.76258 1.09895 -0.26586 -2.68752 0.33133 2.47803 -1.73911 -0.79193 1.35477 -2.86237 1.45612 -2.68036 -0.61431 2.67783 -1.10617 0.26785 2.76704 -0.53115 -2.68998 1.52309 -2.68229 1.44206 -0.62805 1.51822 -0.64061 -2.71073 0.53115 2.68229 -1.51822 2.68998 -1.44206 0.64061 -1.52309 0.62805 2.71073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000008 0.001249 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.928942e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 2 3 6 7 3 8 9 4 7 5 10 11 6 12 13 14 15 16 17 1.4955 1.5276 1.5159 1.4967 1.4955 1.0977 1.0954 1.5159 1.4967 1.548 1.1 1.1014 1.548 1.101 1.102 1.1 1.1014 1.0959 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 6 1 1 3 3 8 1 2 2 4 3 3 3 5 5 10 4 4 4 6 6 12 1 1 1 5 5 14 1 1 3 3 16 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 6 7 6 7 8 9 8 9 9 4 4 7 7 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 16 17 17 122.0902 98.7725 107.6907 123.2647 118.9006 117.2375 118.9006 117.2376 113.6319 107.6906 122.0902 98.7725 123.2647 105.0552 112.9311 108.9087 112.5357 110.6926 106.7293 104.5521 113.2285 109.7741 113.2285 109.774 106.2969 105.0552 112.9311 108.9087 112.5357 110.6925 106.7293 116.5707 119.4126 116.5707 119.4126 113.836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 6 2 2 2 3 3 3 7 7 7 2 2 6 6 8 8 9 9 1 1 1 2 2 2 7 7 7 2 2 4 4 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 2 2 2 2 3 6 6 6 6 6 6 6 6 6 7 7 7 7 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 9 8 9 4 5 14 15 5 14 15 5 14 15 16 17 16 17 4 7 4 7 5 10 11 5 10 11 5 10 11 16 17 16 17 6 12 13 6 12 13 6 12 13 1 14 15 1 14 15 1 14 158.2947 15.2451 -62.9539 153.9964 0.0 45.3599 -77.6464 163.9751 -18.9974 -142.0037 99.6178 -83.4428 153.5509 35.1724 -153.4365 63.3713 -15.3536 -158.5458 -158.2947 62.954 -15.245 -153.9964 18.9974 142.0037 -99.6177 -45.3599 77.6464 -163.9751 83.4428 -153.5509 -35.1724 153.4365 -63.3713 15.3536 158.5458 -30.4555 -154.1543 87.2385 -153.7156 82.5856 -36.0216 86.9523 -36.7465 -155.3537 30.4555 153.7156 -86.9523 154.1543 -82.5856 36.7465 -87.2386 36.0215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 306.3083762346 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 -0.0100957971 0.000000 1.495496 0.000000 1.527606 1.495496 0.000000 2.457432 2.635007 1.515916 0.000000 2.431783 2.921651 2.431783 1.548047 0.000000 1.515916 2.635007 2.457432 2.448911 1.548047 0.000000 1.496738 2.271450 1.496738 2.650901 3.297846 2.650901 0.000000 2.242331 1.097658 2.242331 3.589227 4.014799 3.589228 2.626882 0.000000 2.221670 1.095370 2.221670 2.834869 2.794111 2.834869 3.267608 1.835382 0.000000 3.357083 3.095870 2.192571 1.099989 2.216231 3.401508 3.537035 3.964975 3.052246 0.000000 3.028595 3.513338 2.143201 1.101433 2.194217 2.924705 2.788678 4.379340 3.880277 1.766531 0.000000 3.387908 4.018274 3.387909 2.225537 1.100982 2.225537 4.113400 5.108093 3.864501 2.751195 2.457338 0.000000 2.903389 2.932159 2.903389 2.182938 1.102024 2.182937 3.992591 4.000257 2.394580 2.427027 3.068544 1.762828 0.000000 2.192571 3.095870 3.357083 3.401508 2.216231 1.099989 3.537035 3.964976 3.052246 4.230566 3.975170 2.751195 2.427025 0.000000 2.143202 3.513339 3.028596 2.924705 2.194217 1.101433 2.788680 4.379341 3.880278 3.975171 2.997554 2.457337 3.068543 1.766530 0.000000 2.215518 3.262332 2.215518 2.848638 3.463787 2.848639 1.095872 3.718350 4.164612 3.821113 2.568871 4.027827 4.370048 3.821114 2.568873 0.000000 2.250014 2.638164 2.250014 3.606254 4.329335 3.606254 1.098705 2.520067 3.730124 4.358520 3.760455 5.194103 4.917081 4.358520 3.760457 1.838815 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;4;5;6;7;8;9;10;11;12;13;14;15;16;17/rA:17nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.6272,-.7638,.0304;1.0164,0,1.2558;.6272,.7638,.0304;-.7963,1.2245,-.2132;-1.6794,0,.1294;-.7963,-1.2245,-.2132;1.4269,0,-.9782;2.0684,0,1.5691;.3091,0,2.0923;-1.0649,2.1153,.3736;-.9061,1.4988,-1.2743;-2.6455,0,-.3987;-1.9153,0,1.2059;-1.0649,-2.1153,.3736;-.9061,-1.4988,-1.2743;1.0476,0,-2.0063;2.5235,0,-.9095; 4.5036404 2.9628270 2.7255918 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 -272.405759913580 -272.405759914 1 2.690485073124e+02 -1.241217443159e+03 3.934648954956e+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= 2.88D+01 2.83D+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= 5.38D+00 6.15D-01. 51 vectors produced by pass 2 Test12= 5.87D-15 1.85D-09 XBig12= 9.97D-02 7.23D-02. 51 vectors produced by pass 3 Test12= 5.87D-15 1.85D-09 XBig12= 6.24D-04 5.86D-03. 51 vectors produced by pass 4 Test12= 5.87D-15 1.85D-09 XBig12= 3.90D-06 4.18D-04. 51 vectors produced by pass 5 Test12= 5.87D-15 1.85D-09 XBig12= 2.26D-08 2.56D-05. 31 vectors produced by pass 6 Test12= 5.87D-15 1.85D-09 XBig12= 9.67D-11 1.85D-06. 4 vectors produced by pass 7 Test12= 5.87D-15 1.85D-09 XBig12= 4.25D-13 1.01D-07. 3 vectors produced by pass 8 Test12= 5.87D-15 1.85D-09 XBig12= 1.87D-15 6.02D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 344 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.450 0.000 62.640 -0.432 -0.000 66.274 73.023 0.000 76.797 -0.590 0.000 75.136 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT815S Tue Apr 23 17:11:11 2024 -10.31292 -10.31026 -10.30392 -10.30371 -10.30143 -10.30141 -10.29746 -1.03448 -0.87617 -0.79706 -0.78217 -0.69789 -0.64467 -0.59388 -0.58202 -0.55763 -0.51194 -0.49978 -0.49479 -0.45159 -0.44386 -0.42647 -0.41179 -0.41059 -0.38012 -0.29619 0.13150 0.13556 0.15892 0.17830 0.18800 0.19100 0.19578 0.21092 0.22398 0.25441 0.26416 0.26789 0.27278 0.30602 0.30714 0.32954 0.36151 0.39189 0.41124 0.45736 0.50431 0.51829 0.53823 0.57726 0.57728 0.60388 0.61515 0.65409 0.68513 0.68578 0.69343 0.70253 0.72367 0.72942 0.73220 0.73679 0.74146 0.75103 0.76464 0.76561 0.77489 0.78153 0.78412 0.79940 0.80752 0.81250 0.81996 0.87580 0.87710 0.91261 0.98056 0.98680 1.08234 1.11383 1.23805 1.26429 1.31542 1.33807 1.39875 1.42005 1.44856 1.54940 1.57664 1.58564 1.64405 1.66762 1.70299 1.72596 1.73804 1.76737 1.81547 1.81901 1.83400 1.84648 1.86884 1.86917 1.87825 1.89980 1.91895 1.93592 1.94519 1.96079 1.98672 1.99456 2.01347 2.02857 2.04613 2.12349 2.13613 2.16993 2.21532 2.22126 2.23365 2.30471 2.31096 2.32888 2.34689 2.40281 2.41740 2.48012 2.50272 2.51024 2.57268 2.63528 2.63663 2.70545 2.72775 2.77388 2.78582 2.82822 2.85015 2.95331 2.95684 2.98092 2.98952 3.01620 3.03455 3.04666 3.07658 3.12853 3.17222 3.23958 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 C C C C H H H H H H H H H H -0.226069 -0.011364 -0.226069 0.090963 -0.109216 0.090963 0.009914 0.040605 0.038792 0.041425 0.034374 0.034880 0.036615 0.041425 0.034374 0.038329 0.040060 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 C C C C C C C -0.226069 0.068034 -0.226069 0.166761 -0.037721 0.166761 0.088303 0.00000 -3.94679933e-01 3.18035348e-07 -7.41530864e-02 7.14496155e+01 4.07992235e-06 6.26395323e+01 -4.32150152e-01 -5.35330322e-08 6.62737420e+01 -11.0839 -9.8569 -0.0004 -0.0001 0.0007 15.9971 200.6525 300.9838 398.4419 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 200.6444 300.9835 398.4418 439.6783 587.1568 591.0346 651.4318 802.3887 836.0367 841.9006 892.3172 896.5361 934.8588 939.5749 975.9403 1007.8520 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