Gaussian 16 GINC-N6065 HUILINGS Title Card Required ES64L-G16RevA.03 13-Mar-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 15 15 22 23 129 (5D, 7F) def2SVP 39 39 39 39 39 39 39 39 C1[X(C6H9)] C1[X(C6H9)] C1[X(C6H9)] C1[X(C6H9)] C1[X(C6H9)] C1[X(C6H9)] C1[X(C6H9)] C1[X(C6H9)] UwB97XD def2SVP FTS #popt=(calcfc,ts,noeigen) freq guess=mix def2svp uwb97xd 72.0642 0 2 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.2937,.0001,.0016;-.5991,-1.0079,.7574;-.5988,1.1605,.4932;-.5956,-.1527,-1.2517;-1.4982,.0001,-.0017;-.5961,-.9472,1.8542;-.5935,-2.0446,.394;-.5957,1.3649,1.5724;-.5927,2.0795,-.1086;-.5892,.68,-1.9681;-.5896,-1.1332,-1.7468;2.3005,0,.0012;2.582,.1278,1.0514;2.5802,-.9737,-.4137;2.5801,.8459,-.6351; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2186013.1.msa_smp.q/Gau-9732.inp" -scrdir="/work/2186013.1.msa_smp.q/" nproc=8 mem=16GB #p opt=(calcfc,ts,noeigen) freq guess=mix def2svp uwb97xd 1/5=1,10=4,11=1,18=20,26=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=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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=-58,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,11=1,18=20,26=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 12 12 12 12 12 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 1 0 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 (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 1 1 1 1 1 2 2 2 3 3 3 4 4 4 12 12 12 2 3 4 5 12 5 6 7 5 8 9 5 10 11 13 14 15 1.5442 1.5442 1.5442 1.7919 2.0068 1.5494 1.0985 1.0985 1.5493 1.0985 1.0985 1.5494 1.0985 1.0985 1.0948 1.0948 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 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 2 2 2 3 3 4 1 1 5 5 6 1 1 5 5 8 1 1 5 5 10 2 2 3 1 1 1 13 13 14 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 12 12 12 12 12 12 3 4 12 4 12 12 6 7 6 7 7 8 9 8 9 9 10 11 10 11 11 3 4 4 13 14 15 14 15 15 90.0324 89.9828 125.3248 89.9961 125.3109 125.1493 116.811 116.8147 117.0511 117.0551 112.4882 116.8113 116.8121 117.0532 117.0545 112.4873 116.8051 116.8091 117.0516 117.0556 112.4948 89.65 89.601 89.6161 104.8901 104.811 104.8034 113.6831 113.6818 113.683 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 A31 A32 5 5 1 1 12 12 11 11 -1 -2 179.903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9368 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 3 3 4 4 12 12 2 2 4 4 12 12 2 2 3 3 12 12 2 2 2 3 3 3 4 4 4 6 6 7 7 8 8 9 9 10 10 11 11 1 1 1 1 1 1 1 1 1 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 4 4 4 4 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 5 5 5 6 7 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 13 14 15 13 14 15 13 14 15 3 4 3 4 2 4 2 4 2 3 2 3 -66.3446 156.2935 -156.3408 66.2973 68.7966 -68.5653 66.3461 -156.2965 156.3289 -66.3137 -68.8049 68.5525 156.3439 -66.2978 66.3115 -156.3302 -68.6691 68.6891 -60.0829 59.932 179.9071 60.1046 -179.8805 -59.9054 -179.9861 -59.9712 60.0039 66.2184 155.8369 -155.7891 -66.1706 -66.2194 -155.8227 155.7876 66.1844 -155.8295 -66.1768 66.1651 155.8178 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 0.10000e-02 0.10000e-05 F 135 A 129 A 213 135 225.2382443920 15 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. saddle point Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02134 0.00027 0.01075 0.01083 0.02702 0.02800 0.02810 0.03332 0.03334 0.03676 0.03813 0.04148 0.04152 0.04407 0.04415 0.05344 0.05546 0.05548 0.09712 0.09728 0.09884 0.10734 0.11444 0.14041 0.14118 0.14881 0.14942 0.24218 0.24262 0.29285 0.34632 0.34898 0.34904 0.34989 0.34995 0.35274 0.36040 0.36301 0.36313 6.066268973e-08 -8.86859453e-08 Linear search 1 2 0.00035267 0.00000013 0.00000014 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.84926 2.84928 2.84927 2.99449 4.57754 2.87574 2.06826 2.06825 2.87576 2.06824 2.06826 2.87574 2.06825 2.06826 2.06136 2.06136 2.06137 1.67063 1.67066 2.11379 1.67065 2.11372 2.11351 2.05154 2.05169 2.04851 2.04866 1.99815 2.05161 2.05158 2.04858 2.04855 1.99820 2.05161 2.05159 2.04860 2.04856 1.99818 1.65039 1.65042 1.65041 1.70698 1.70705 1.70700 2.06280 2.06276 2.06266 3.14146 3.14148 -1.05212 2.73403 -2.73387 1.05228 1.24872 -1.24832 1.05217 -2.73394 2.73394 -1.05218 -1.24871 1.24836 2.73394 -1.05220 1.05222 -2.73392 -1.24846 1.24858 -1.05275 1.04171 3.13602 1.04178 3.13624 -1.05263 3.13606 -1.05267 1.04165 1.06902 2.72632 -2.72649 -1.06918 -1.06907 -2.72639 2.72639 1.06907 -2.72637 -1.06909 1.06909 2.72637 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 -0.00002 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00006 0.00007 0.00015 0.00150 -0.00015 -0.00001 0.00001 -0.00015 -0.00000 -0.00002 -0.00013 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00012 -0.00015 0.00004 -0.00012 0.00014 0.00011 0.00001 -0.00015 0.00007 -0.00009 0.00007 -0.00008 -0.00001 -0.00002 0.00004 0.00001 -0.00008 -0.00004 -0.00004 0.00001 0.00007 0.00004 0.00001 0.00003 -0.00038 -0.00052 -0.00043 0.00017 0.00022 0.00022 -0.00001 0.00006 -0.00020 -0.00012 -0.00004 0.00004 -0.00009 -0.00001 0.00013 0.00002 -0.00005 -0.00017 0.00009 -0.00003 -0.00005 -0.00013 0.00010 0.00003 -0.00005 -0.00013 0.00079 0.00075 0.00075 0.00079 0.00075 0.00076 0.00086 0.00083 0.00083 0.00002 0.00005 0.00012 0.00016 0.00006 0.00005 0.00001 -0.00000 0.00002 0.00007 -0.00007 -0.00002 0.00008 0.00006 0.00007 0.00015 0.00150 -0.00015 -0.00001 0.00001 -0.00015 -0.00000 -0.00002 -0.00013 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00012 -0.00015 0.00004 -0.00012 0.00014 0.00011 0.00001 -0.00015 0.00007 -0.00009 0.00007 -0.00008 -0.00001 -0.00002 0.00004 0.00001 -0.00008 -0.00004 -0.00004 0.00001 0.00007 0.00004 0.00001 0.00003 -0.00038 -0.00052 -0.00043 0.00017 0.00022 0.00022 -0.00001 0.00006 -0.00020 -0.00012 -0.00004 0.00004 -0.00009 -0.00001 0.00013 0.00002 -0.00005 -0.00017 0.00009 -0.00003 -0.00005 -0.00013 0.00010 0.00003 -0.00005 -0.00013 0.00079 0.00075 0.00075 0.00079 0.00075 0.00076 0.00086 0.00083 0.00083 0.00002 0.00005 0.00012 0.00016 0.00006 0.00005 0.00001 -0.00000 0.00002 0.00007 -0.00007 -0.00002 2.84934 2.84934 2.84934 2.99465 4.57904 2.87560 2.06825 2.06825 2.87561 2.06824 2.06824 2.87562 2.06825 2.06824 2.06134 2.06135 2.06135 1.67050 1.67051 2.11383 1.67053 2.11386 2.11362 2.05155 2.05154 2.04858 2.04857 1.99822 2.05153 2.05157 2.04856 2.04860 1.99821 2.05153 2.05154 2.04856 2.04858 1.99825 1.65043 1.65043 1.65045 1.70660 1.70653 1.70657 2.06297 2.06298 2.06288 3.14145 3.14154 -1.05232 2.73391 -2.73391 1.05232 1.24863 -1.24832 1.05230 -2.73392 2.73388 -1.05234 -1.24863 1.24833 2.73389 -1.05232 1.05232 -2.73390 -1.24851 1.24846 -1.05196 1.04246 3.13678 1.04257 3.13699 -1.05187 3.13693 -1.05184 1.04248 1.06903 2.72638 -2.72637 -1.06902 -1.06901 -2.72634 2.72640 1.06907 -2.72635 -1.06902 1.06902 2.72635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000012 0.001467 0.000353 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.401461e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 2 2 3 3 3 4 4 4 12 12 12 2 3 4 5 12 5 6 7 5 8 9 5 10 11 13 14 15 1.5078 1.5078 1.5078 1.5846 2.4223 1.5218 1.0945 1.0945 1.5218 1.0945 1.0945 1.5218 1.0945 1.0945 1.0908 1.0908 1.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 5 5 6 1 1 5 5 8 1 1 5 5 10 2 2 3 1 1 1 13 13 14 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 12 12 12 12 12 12 3 4 12 4 12 12 6 7 6 7 7 8 9 8 9 9 10 11 10 11 11 3 4 4 13 14 15 14 15 15 95.7198 95.722 121.1112 95.7213 121.1072 121.0952 117.5448 117.5532 117.3712 117.3797 114.4853 117.5486 117.5469 117.3752 117.3735 114.4884 117.5486 117.5472 117.376 117.374 114.4873 94.5601 94.5623 94.5618 97.803 97.807 97.8041 118.1896 118.1877 118.1815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 5 1 12 11 -1 179.9925 -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 3 3 4 4 12 12 2 2 4 4 12 12 2 2 3 3 12 12 2 2 2 3 3 3 4 4 4 6 6 7 7 8 8 9 9 10 10 11 1 1 1 1 1 1 1 1 1 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 4 4 4 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 5 5 6 7 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 13 14 15 13 14 15 13 14 15 3 4 3 4 2 4 2 4 2 3 2 -60.2819 156.6483 -156.6391 60.291 71.5466 -71.5232 60.2851 -156.6431 156.6429 -60.2852 -71.5461 71.5257 156.6434 -60.2865 60.2875 -156.6423 -71.5316 71.5386 -60.3182 59.6854 179.6809 59.6896 179.6932 -60.3113 179.6831 -60.3133 59.6822 61.2501 156.2069 -156.2161 -61.2593 -61.2533 -156.2106 156.2104 61.2531 -156.2096 -61.2543 61.2543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0069481563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.2937,.0001,.0016;-.5991,-1.0079,.7574;-.5988,1.1605,.4932;-.5956,-.1527,-1.2517;-1.4982,.0001,-.0017;-.5961,-.9472,1.8542;-.5935,-2.0446,.394;-.5957,1.3649,1.5724;-.5927,2.0795,-.1086;-.5892,.68,-1.9681;-.5896,-1.1332,-1.7468;2.3005,0,.0012;2.582,.1278,1.0514;2.5802,-.9737,-.4136;2.5801,.8459,-.635; 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5.6091932 2.6836244 2.6836002 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= 135 135 135 135 135 MxSgAt= 15 MxSgA2= 15. 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= 135 135 135 135 135 MxSgAt= 15 MxSgA2= 15. 1 0.7734 Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111 Direct CPHF calculation. 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. 4429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=148292926. 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= 8385 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 42 vectors produced by pass 0 Test12= 9.98D-15 2.08D-09 XBig12= 1.78D-01 1.57D-01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 9.98D-15 2.08D-09 XBig12= 1.92D-02 3.58D-02. 42 vectors produced by pass 2 Test12= 9.98D-15 2.08D-09 XBig12= 2.73D-04 4.58D-03. 42 vectors produced by pass 3 Test12= 9.98D-15 2.08D-09 XBig12= 7.92D-06 7.38D-04. 42 vectors produced by pass 4 Test12= 9.98D-15 2.08D-09 XBig12= 1.16D-07 8.52D-05. 42 vectors produced by pass 5 Test12= 9.98D-15 2.08D-09 XBig12= 1.72D-09 7.90D-06. 41 vectors produced by pass 6 Test12= 9.98D-15 2.08D-09 XBig12= 1.49D-11 5.90D-07. 20 vectors produced by pass 7 Test12= 9.98D-15 2.08D-09 XBig12= 9.99D-14 5.30D-08. 2 vectors produced by pass 8 Test12= 9.98D-15 2.08D-09 XBig12= 6.09D-16 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 315 with 42 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 91.609 0.002 66.218 0.005 0.000 66.208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C H H H H H H C H H H 13 13 13 13 13 1 1 1 1 1 1 13 1 1 1 0.06720 0.00634 0.00637 0.00629 0.40456 -0.00043 -0.00043 -0.00043 -0.00043 -0.00043 -0.00043 0.16918 -0.00375 -0.00375 -0.00376 75.54980 7.12362 7.16652 7.06992 454.79926 -1.91407 -1.91620 -1.91462 -1.91451 -1.91443 -1.92421 190.19469 -16.74934 -16.77810 -16.79150 26.95805 2.54188 2.55719 2.52273 162.28369 -0.68299 -0.68375 -0.68318 -0.68315 -0.68312 -0.68661 67.86620 -5.97658 -5.98684 -5.99162 25.20070 2.37618 2.39049 2.35827 151.70470 -0.63846 -0.63918 -0.63865 -0.63861 -0.63858 -0.64185 63.44212 -5.58698 -5.59657 -5.60104 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -0.114080 0.070708 0.070792 0.071108 0.771933 -0.001523 -0.001495 -0.001521 -0.001490 -0.001468 -0.001471 0.356046 0.000911 0.000886 0.000886 0.057059 -0.032827 -0.029051 -0.044392 -0.385987 -0.006983 0.010471 -0.003323 0.009779 -0.004904 -0.000537 -0.178019 -0.022511 0.015291 0.005871 0.057021 -0.037881 -0.041741 -0.026716 -0.385946 0.008506 -0.008976 0.004844 -0.008289 0.006372 0.002008 -0.178027 0.021600 -0.016177 -0.006757 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 0.000007 0.019200 -0.022107 0.002888 0.000010 0.002524 0.007769 -0.004208 -0.007642 -0.003566 0.005124 0.000041 -0.001267 0.009637 -0.008371 -0.000290 0.014597 0.009586 -0.023510 0.001925 0.007343 0.000391 0.006527 -0.001483 -0.006931 -0.005868 -0.000481 0.010431 -0.004125 -0.006310 -0.000003 0.008843 -0.006655 -0.002198 0.000008 0.005974 0.000922 -0.008890 0.003712 0.007970 -0.009681 0.000004 -0.005436 -0.016401 0.021834 1.0 -0.0 0.0017 -0.0017 0.0931 0.9957 2.0E-4 0.9957 -0.0931 -0.1141 0.057 0.0571 -15.309 7.652 7.657 -5.462 2.73 2.732 -5.106 2.552 2.554 1 C 13 -0.0011 -0.601 0.7992 -0.229 0.7782 0.5848 0.9734 0.1824 0.1385 -0.0446 -0.0318 0.0764 -5.978 -4.271 10.25 -2.133 -1.524 3.657 -1.994 -1.425 3.419 2 C 13 -0.0013 0.3921 0.9199 0.2285 0.8957 -0.3814 0.9735 -0.2097 0.0908 -0.0446 -0.0319 0.0764 -5.984 -4.275 10.259 -2.135 -1.525 3.661 -1.996 -1.426 3.422 3 C 13 -1.0E-4 0.9926 0.1215 0.2241 -0.1184 0.9673 0.9746 0.0273 -0.2224 -0.0447 -0.0319 0.0766 -5.993 -4.28 10.273 -2.139 -1.527 3.666 -1.999 -1.428 3.427 4 C 13 3.0E-4 0.9792 -0.203 -0.0016 0.203 0.9792 1.0 0.0 0.0017 -0.386 -0.3859 0.7719 -51.796 -51.79 103.586 -18.482 -18.48 36.962 -17.277 -17.275 34.553 5 C 13 -0.0044 0.9471 -0.321 0.8982 -0.1374 -0.4176 0.4396 0.2901 0.85 -0.009 -0.0053 0.0143 -4.812 -2.84 7.652 -1.717 -1.013 2.731 -1.605 -0.947 2.553 6 H 1 -0.0054 -0.0451 0.999 0.8975 -0.4408 -0.0151 0.441 0.8965 0.0428 -0.009 -0.0053 0.0143 -4.812 -2.837 7.649 -1.717 -1.012 2.73 -1.605 -0.946 2.552 7 H 1 0.0045 0.8428 0.5382 0.8982 0.2332 -0.3727 0.4396 -0.4851 0.7559 -0.009 -0.0053 0.0143 -4.814 -2.84 7.654 -1.718 -1.013 2.731 -1.606 -0.947 2.553 8 H 1 -0.0056 -0.1959 0.9806 0.8974 0.4317 0.0914 -0.4413 0.8805 0.1733 -0.009 -0.0053 0.0143 -4.814 -2.837 7.651 -1.718 -1.012 2.73 -1.606 -0.946 2.552 9 H 1 -0.0041 0.8874 -0.4611 0.8969 0.2072 0.3907 -0.4422 0.4119 0.7967 -0.009 -0.0053 0.0143 -4.817 -2.834 7.651 -1.719 -1.011 2.73 -1.607 -0.945 2.552 10 H 1 0.004 0.7507 0.6606 0.897 -0.2947 0.3295 -0.442 -0.5912 0.6746 -0.009 -0.0053 0.0143 -4.817 -2.833 7.65 -1.719 -1.011 2.73 -1.607 -0.945 2.552 11 H 1 9.0E-4 -0.4103 0.9119 3.0E-4 0.9119 0.4103 1.0 1.0E-4 -9.0E-4 -0.178 -0.178 0.356 -23.89 -23.888 47.778 -8.524 -8.524 17.048 -7.969 -7.968 15.937 12 C 13 0.0 0.9927 0.1205 0.9254 0.0457 -0.3763 0.379 -0.1115 0.9186 -0.0232 -0.0034 0.0266 -12.363 -1.811 14.174 -4.411 -0.646 5.057 -4.124 -0.604 4.728 13 H 1 7.0E-4 0.3921 0.9199 0.9258 -0.3479 0.1476 0.378 0.8516 -0.3632 -0.0232 -0.0034 0.0266 -12.363 -1.811 14.173 -4.411 -0.646 5.057 -4.124 -0.604 4.728 14 H 1 -5.27454176e-01 2.44568053e-05 -4.43612003e-04 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 6 6 6 6 6 1 1 1 1 1 1 6 1 1 1 0.042965707 -0.000035214 -0.000221105 -0.000092489 0.000101221 0.000124255 -0.000087493 -0.000085137 0.000092173 -0.000151933 0.000038364 -0.000016936 0.023616565 -0.000028192 -0.000049650 0.000004965 -0.000008831 0.000027061 0.000004626 0.000017649 0.000008711 0.000004269 0.000009443 0.000018473 0.000003657 -0.000018458 0.000008462 0.000002533 -0.000003138 -0.000022927 0.000002480 0.000006282 -0.000017790 -0.066186147 0.000006135 0.000043485 -0.000050604 -0.000028275 -0.000228693 -0.000019086 0.000217334 0.000091919 -0.000017051 -0.000189183 0.000142562 0.066186147 0.012278897 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.8004 0.8074 0.7895 0.7821 0.7789 open 1 1 1 -233.597833930671 -233.597840270246 -0.000006339575 -233.597841422663 -0.000001152417 -233.597841828760 -0.000000406098 -233.597842127193 -0.000000298433 -233.597842219480 -0.000000092287 -233.597842262065 -0.000000042585 -233.597842267578 -0.000000005513 -233.597842268511 -0.000000000932 -233.597842268542 -0.000000000032 -233.597842268544 -0.000000000002 -233.597842269 11 0.7782 2.308072646743e+02 -9.848931545888e+02 2.974692007458e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444449 LenY= 2147425783 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. 0.7782 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C H H H H H H C H H H 13 13 13 13 13 1 1 1 1 1 1 13 1 1 1 0.02621 -0.00039 -0.00039 -0.00039 0.10561 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 0.26110 -0.01163 -0.01164 -0.01163 29.46970 -0.43675 -0.43602 -0.43564 118.72351 -0.50004 -0.50067 -0.50085 -0.50069 -0.50191 -0.50109 293.52436 -51.99526 -52.00815 -51.99736 10.51552 -0.15584 -0.15558 -0.15545 42.36350 -0.17843 -0.17865 -0.17872 -0.17866 -0.17909 -0.17880 104.73679 -18.55320 -18.55780 -18.55395 9.83003 -0.14568 -0.14544 -0.14531 39.60190 -0.16679 -0.16700 -0.16707 -0.16701 -0.16742 -0.16715 97.90919 -17.34375 -17.34805 -17.34445 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -0.124603 0.029243 0.029248 0.029274 0.292479 0.001463 0.001463 0.001462 0.001464 0.001464 0.001464 0.969334 -0.003930 -0.003926 -0.003928 0.062303 -0.015247 -0.016892 -0.011743 -0.146240 0.002336 -0.004371 0.000518 -0.004057 0.001659 -0.000476 -0.484683 0.064739 -0.047897 -0.010939 0.062301 -0.013996 -0.012356 -0.017531 -0.146239 -0.003799 0.002908 -0.001980 0.002593 -0.003123 -0.000988 -0.484651 -0.060810 0.051823 0.014868 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -0.000034 0.000325 0.000187 -0.000485 0.000070 0.000474 -0.000725 0.000651 -0.000793 0.000076 0.000320 0.000057 0.015353 -0.005480 -0.009874 0.000001 -0.000395 0.000471 -0.000079 -0.000004 0.000642 -0.000332 -0.000463 0.000089 0.000795 -0.000732 0.000051 0.002540 -0.014571 0.012031 -0.000001 -0.002981 0.002033 0.000948 0.000000 -0.002068 -0.000661 0.003482 -0.001622 -0.002823 0.003691 -0.000001 0.021338 0.043702 -0.065034 1.0 2.0E-4 -0.0 -1.0E-4 0.4197 0.9077 -2.0E-4 0.9077 -0.4197 -0.1246 0.0623 0.0623 -16.721 8.36 8.36 -5.966 2.983 2.983 -5.577 2.789 2.789 1 C 13 -1.0E-4 0.7763 0.6303 0.0125 -0.6303 0.7763 0.9999 0.008 -0.0097 -0.0177 -0.0116 0.0292 -2.371 -1.554 3.925 -0.846 -0.555 1.401 -0.791 -0.518 1.309 2 C 13 -1.0E-4 0.934 -0.3573 -0.0124 0.3573 0.9339 0.9999 0.0046 0.0115 -0.0177 -0.0116 0.0293 -2.371 -1.555 3.926 -0.846 -0.555 1.401 -0.791 -0.519 1.309 3 C 13 0.0 -0.1577 0.9875 0.012 0.9874 0.1576 0.9999 -0.0119 -0.0019 -0.0177 -0.0116 0.0293 -2.373 -1.556 3.929 -0.847 -0.555 1.402 -0.791 -0.519 1.311 4 C 13 -1.0E-4 0.9163 -0.4005 -1.0E-4 0.4005 0.9163 1.0 2.0E-4 -0.0 -0.1462 -0.1462 0.2925 -19.624 -19.624 39.248 -7.002 -7.002 14.005 -6.546 -6.546 13.092 5 C 13 -0.1249 0.2942 0.9475 0.9762 -0.1341 0.1703 0.1772 0.9463 -0.2704 -0.0045 0.0015 0.003 -2.415 0.806 1.609 -0.862 0.287 0.574 -0.805 0.269 0.537 6 H 1 0.1248 0.9878 0.0935 0.9763 -0.1391 0.166 -0.177 -0.0705 0.9817 -0.0045 0.0015 0.003 -2.415 0.806 1.609 -0.862 0.288 0.574 -0.805 0.269 0.537 7 H 1 0.125 -0.5746 0.8088 0.9763 -0.0741 -0.2035 0.1769 0.8151 0.5517 -0.0045 0.0015 0.003 -2.415 0.805 1.609 -0.862 0.287 0.574 -0.805 0.269 0.537 8 H 1 0.1248 0.9677 0.2189 0.9763 -0.0804 -0.2011 0.177 -0.2388 0.9548 -0.0045 0.0015 0.003 -2.415 0.806 1.609 -0.862 0.288 0.574 -0.806 0.269 0.537 9 H 1 -0.125 0.4132 0.902 0.9762 0.2134 0.0375 -0.177 0.8853 -0.4301 -0.0045 0.0015 0.003 -2.415 0.806 1.609 -0.862 0.288 0.574 -0.806 0.269 0.537 10 H 1 0.125 -0.6736 0.7285 0.9762 0.2145 0.0309 -0.1771 0.7073 0.6844 -0.0045 0.0015 0.003 -2.415 0.806 1.609 -0.862 0.288 0.574 -0.806 0.269 0.537 11 H 1 -0.0 0.9998 0.0203 -0.0 -0.0203 0.9998 1.0 0.0 0.0 -0.4847 -0.4847 0.9693 -65.04 -65.036 130.075 -23.208 -23.206 46.414 -21.695 -21.694 43.388 12 C 13 -0.0 -0.1631 0.9866 0.9794 -0.1994 -0.0329 0.2021 0.9662 0.1597 -0.0643 -0.0071 0.0715 -34.327 -3.81 38.137 -12.249 -1.36 13.608 -11.45 -1.271 12.721 13 H 1 -0.0 0.936 -0.3521 0.9793 0.0712 0.1892 -0.2022 0.3448 0.9166 -0.0643 -0.0071 0.0715 -34.328 -3.81 38.138 -12.249 -1.359 13.608 -11.451 -1.271 12.721 14 H 1 PT2712.200S Wed Mar 13 16:21:59 2024 -10.33501 -10.32499 -10.32208 -10.32203 -10.32203 -10.29614 -1.07623 -0.79154 -0.79153 -0.76072 -0.65660 -0.62028 -0.56599 -0.56598 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-0.79051 -0.79050 -0.72265 -0.65566 -0.61418 -0.56548 -0.56548 -0.47613 -0.47612 -0.46208 -0.45112 -0.45111 -0.40684 -0.40683 -0.34273 0.02088 0.12348 0.14345 0.18169 0.18309 0.18309 0.20627 0.20628 0.23948 0.23948 0.25090 0.25091 0.26998 0.27133 0.29397 0.34240 0.34240 0.49561 0.49562 0.49766 0.49767 0.57248 0.59611 0.61412 0.61413 0.62684 0.67806 0.69899 0.69900 0.71653 0.71655 0.72595 0.72647 0.73396 0.73397 0.75543 0.78669 0.78669 0.79224 0.79653 0.79654 0.81408 0.81408 0.83335 0.90343 0.90346 0.92836 1.17173 1.19134 1.28800 1.31060 1.31061 1.41428 1.41431 1.48473 1.56712 1.56714 1.57668 1.61578 1.61579 1.64625 1.64737 1.68977 1.68978 1.77285 1.77286 1.78452 1.90278 1.90281 1.92153 1.92415 1.92416 1.95236 2.03245 2.03246 2.06368 2.06369 2.08714 2.10912 2.22411 2.22415 2.27253 2.28921 2.28924 2.35627 2.38588 2.44133 2.44134 2.46178 2.46183 2.56351 2.56351 2.67757 2.67759 2.69143 2.79162 2.88566 2.88567 2.93672 2.95102 2.97888 2.97890 3.01523 3.01528 3.09221 3.14391 3.14392 2-A. -1.71162250e-01 -3.10006823e-05 4.33171779e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4351 -0.0001 0.0000 0.4351 -44.8950 -34.9527 -34.9529 -0.0017 0.0001 0.0000 -6.6281 3.3142 3.3139 -0.0017 0.0001 0.0000 -6.4168 -1.6621 0.8689 0.3715 -0.0021 0.0003 0.3718 1.6622 -0.8686 -0.0001 -537.1212 -167.3322 -167.3265 -0.0072 -0.0007 1.1159 0.0009 -0.6129 -0.0009 -107.7007 -107.7017 -55.7768 0.0007 0.6135 -1.1226 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -233.5978423 0.778208 0. 0.750204 9.259E-9 2.833E-5 -4.9278564,2.4638364,2.4640199,-0.0000726,-0.0068391,0.0000211 C01 [X(C6H9)] 0.1711622 -0.0000013 0.0001601 0.000161164 0.000001253 -0.000002657 -0.000031308 0.000033392 -0.000008288 -0.000030837 -0.000028996 -0.000024450 -0.000030365 -0.000011196 0.000030081 -0.000049550 0.000001450 0.000002670 0.000002295 0.000004858 -0.000004394 0.000003018 0.000004850 -0.000014917 0.000002967 -0.000008296 -0.000000796 0.000002106 -0.000007972 0.000000589 0.000002055 0.000006971 0.000008654 0.000002702 0.000003651 0.000011143 -0.000009301 0.000004136 0.000001175 -0.000005461 -0.000002246 0.000003879 -0.000010662 -0.000007311 -0.000001112 -0.000008824 0.000005456 -0.000001577 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1293,-.0001,0;-.6504,-1.0322,.7747;-.6501,1.1876,.5054;-.6484,-.1555,-1.2823;-1.4553,-.0001,-.0015;-.6497,-.9527,1.8663;-.6483,-2.0586,.3947;-.6495,1.3715,1.5843;-.6479,2.0932,-.1092;-.6461,.6869,-1.9811;-.6463,-1.1406,-1.7593;2.5516,0,.0019;2.6989,.1361,1.0741;2.7001,-.9965,-.4163;2.7002,.8605,-.6519; Gaussian 16 GINC-N6065 HUILINGS Title Card Required ES64L-G16RevA.03 39 C1[X(C6H9)] UwB97XD def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:.1293,-.0001,0;-.6504,-1.0322,.7747;-.6501,1.1876,.5054;-.6484,-.1555,-1.2823;-1.4553,-.0001,-.0015;-.6497,-.9527,1.8663;-.6483,-2.0586,.3947;-.6495,1.3715,1.5843;-.6479,2.0932,-.1092;-.6461,.6869,-1.9811;-.6463,-1.1406,-1.7593;2.5516,0,.0019;2.6989,.1361,1.0741;2.7001,-.9965,-.4163;2.7002,.8605,-.6519; 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 12 12 12 12 12 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/2186013.1.msa_smp.q/Gau-9733.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 2 2 3 3 3 4 4 4 12 12 12 2 3 4 5 12 5 6 7 5 8 9 5 10 11 13 14 15 1.5078 1.5078 1.5078 1.5846 2.4223 1.5218 1.0945 1.0945 1.5218 1.0945 1.0945 1.5218 1.0945 1.0945 1.0908 1.0908 1.0908 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 2 2 2 3 3 4 1 1 5 5 6 1 1 5 5 8 1 1 5 5 10 2 2 3 1 1 1 13 13 14 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 12 12 12 12 12 12 3 4 12 4 12 12 6 7 6 7 7 8 9 8 9 9 10 11 10 11 11 3 4 4 13 14 15 14 15 15 95.7198 95.722 121.1112 95.7213 121.1072 121.0952 117.5448 117.5532 117.3712 117.3797 114.4853 117.5486 117.5469 117.3752 117.3735 114.4884 117.5486 117.5472 117.376 117.374 114.4873 94.5601 94.5623 94.5618 97.803 97.807 97.8041 118.1896 118.1877 118.1815 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 A31 A32 5 5 1 1 12 12 11 11 -1 -2 179.9925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9935 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 3 3 4 4 12 12 2 2 4 4 12 12 2 2 3 3 12 12 2 2 2 3 3 3 4 4 4 6 6 7 7 8 8 9 9 10 10 11 11 1 1 1 1 1 1 1 1 1 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 4 4 4 4 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 5 5 5 6 7 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 13 14 15 13 14 15 13 14 15 3 4 3 4 2 4 2 4 2 3 2 3 -60.2819 156.6483 -156.6391 60.291 71.5466 -71.5232 60.2851 -156.6431 156.6429 -60.2852 -71.5461 71.5257 156.6434 -60.2865 60.2875 -156.6423 -71.5316 71.5386 -60.3182 59.6854 179.6809 59.6896 179.6932 -60.3113 179.6831 -60.3133 59.6822 61.2501 156.2069 -156.2161 -61.2593 -61.2533 -156.2106 156.2104 61.2531 -156.2096 -61.2543 61.2543 156.2095 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. saddle point 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. -0.02196 0.00010 0.00373 0.00375 0.02358 0.02391 0.02652 0.02751 0.02754 0.02999 0.03034 0.03036 0.03697 0.03806 0.03809 0.05003 0.05009 0.05461 0.05779 0.05779 0.05964 0.07286 0.10836 0.13256 0.13282 0.15819 0.15888 0.27749 0.27757 0.30554 0.35754 0.35872 0.35883 0.35995 0.36004 0.36039 0.36864 0.37316 0.37327 R5 R4 A25 A26 A27 1 -0.94664 0.13815 0.12905 0.12827 0.12605 A28 A29 A30 A24 A22 Angle between quadratic step and forces= 88.06 degrees. 1 2 3 0.00218606 0.00000568 0.00000000 0.00000565 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.84926 2.84928 2.84927 2.99449 4.57754 2.87574 2.06826 2.06825 2.87576 2.06824 2.06826 2.87574 2.06825 2.06826 2.06136 2.06136 2.06137 1.67063 1.67066 2.11379 1.67065 2.11372 2.11351 2.05154 2.05169 2.04851 2.04866 1.99815 2.05161 2.05158 2.04858 2.04855 1.99820 2.05161 2.05159 2.04860 2.04856 1.99818 1.65039 1.65042 1.65041 1.70698 1.70705 1.70700 2.06280 2.06276 2.06266 3.14146 3.14148 -1.05212 2.73403 -2.73387 1.05228 1.24872 -1.24832 1.05217 -2.73394 2.73394 -1.05218 -1.24871 1.24836 2.73394 -1.05220 1.05222 -2.73392 -1.24846 1.24858 -1.05275 1.04171 3.13602 1.04178 3.13624 -1.05263 3.13606 -1.05267 1.04165 1.06902 2.72632 -2.72649 -1.06918 -1.06907 -2.72639 2.72639 1.06907 -2.72637 -1.06909 1.06909 2.72637 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 -0.00002 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00011 0.00011 0.00017 0.00169 -0.00019 -0.00001 0.00001 -0.00020 -0.00000 -0.00002 -0.00018 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00016 -0.00019 -0.00005 -0.00017 0.00024 0.00020 -0.00002 -0.00016 0.00006 -0.00007 0.00008 -0.00009 -0.00003 -0.00001 0.00004 0.00003 -0.00009 -0.00007 -0.00003 0.00002 0.00007 0.00007 0.00004 0.00006 -0.00039 -0.00081 -0.00053 0.00024 0.00027 0.00029 -0.00001 0.00020 -0.00023 -0.00011 -0.00003 0.00010 -0.00009 0.00003 0.00018 0.00003 -0.00005 -0.00020 0.00023 0.00008 -0.00006 -0.00017 0.00015 0.00004 -0.00016 -0.00027 0.00609 0.00605 0.00603 0.00603 0.00599 0.00597 0.00623 0.00619 0.00617 -0.00003 0.00004 0.00011 0.00018 0.00010 0.00005 0.00001 -0.00005 0.00002 0.00010 -0.00011 -0.00002 0.00012 0.00011 0.00011 0.00017 0.00169 -0.00019 -0.00001 0.00001 -0.00020 -0.00000 -0.00002 -0.00018 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00016 -0.00019 -0.00005 -0.00017 0.00024 0.00020 -0.00002 -0.00016 0.00006 -0.00007 0.00008 -0.00009 -0.00003 -0.00001 0.00004 0.00003 -0.00009 -0.00007 -0.00003 0.00002 0.00007 0.00007 0.00004 0.00006 -0.00039 -0.00081 -0.00053 0.00024 0.00027 0.00029 -0.00001 0.00020 -0.00023 -0.00011 -0.00003 0.00010 -0.00009 0.00003 0.00018 0.00003 -0.00005 -0.00020 0.00023 0.00008 -0.00006 -0.00017 0.00015 0.00004 -0.00016 -0.00027 0.00609 0.00605 0.00603 0.00603 0.00599 0.00597 0.00623 0.00619 0.00617 -0.00003 0.00004 0.00011 0.00018 0.00010 0.00005 0.00001 -0.00005 0.00002 0.00010 -0.00011 -0.00002 2.84938 2.84938 2.84938 2.99466 4.57923 2.87555 2.06825 2.06825 2.87556 2.06824 2.06824 2.87557 2.06825 2.06824 2.06134 2.06135 2.06135 1.67046 1.67048 2.11374 1.67049 2.11396 2.11371 2.05152 2.05153 2.04858 2.04859 1.99823 2.05152 2.05155 2.04857 2.04859 1.99823 2.05152 2.05152 2.04857 2.04858 1.99826 1.65046 1.65047 1.65047 1.70659 1.70625 1.70647 2.06303 2.06303 2.06294 3.14146 3.14167 -1.05235 2.73392 -2.73390 1.05237 1.24863 -1.24829 1.05235 -2.73391 2.73389 -1.05237 -1.24848 1.24844 2.73388 -1.05236 1.05236 -2.73389 -1.24862 1.24831 -1.04666 1.04776 -3.14113 1.04781 -3.14095 -1.04666 -3.14089 -1.04647 1.04782 1.06898 2.72636 -2.72637 -1.06899 -1.06897 -2.72634 2.72639 1.06902 -2.72635 -1.06899 1.06898 2.72635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000012 0.011231 0.002186 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.490466e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 135 A 129 A 129 213 135 23 22 223.0255004107 15 15 15 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 -0.0066535104 0.000000 1.507763 0.000000 1.507773 2.236039 0.000000 1.507766 2.236074 2.236069 0.000000 1.584617 1.521777 1.521785 1.521778 0.000000 2.235503 1.094475 2.536267 3.247980 2.246145 0.000000 2.235595 1.094469 3.248015 2.536504 2.246237 1.840836 0.000000 2.235548 2.536346 1.094464 3.247997 2.246188 2.341188 3.630475 0.000000 2.235537 3.247973 1.094476 2.536364 2.246179 3.630401 4.182214 1.840865 0.000000 2.235547 3.248008 2.536402 1.094471 2.246196 4.182149 3.630631 3.630524 2.341326 0.000000 2.235535 2.536386 3.248000 1.094476 2.246177 3.630516 2.341463 4.182173 3.630496 1.840858 0.000000 2.422330 3.451858 3.451804 3.451608 4.006948 3.825222 3.825132 3.825192 3.824997 3.824812 3.824856 0.000000 2.788379 3.559746 3.555955 4.103931 4.293358 3.609169 4.059780 3.605281 4.053557 4.563588 4.566021 1.090822 0.000000 2.788446 3.556066 4.104122 3.559497 4.293345 4.053869 3.605269 4.563949 4.566145 4.059483 3.608767 1.090825 1.871893 0.000000 2.788400 4.104116 3.559661 3.555706 4.293268 4.566298 4.563859 4.059855 3.608885 3.604803 4.053370 1.090828 1.871877 1.871819 0.000000 C6H9(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;12;6;7;8;9;10;11;13;14;15/rA:15nC0C0C0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-.1321,-.0001,0;.6469,-.8137,1.0023;.6468,-.4611,-1.2058;.6465,1.2749,.2035;1.4525,.0002,0;.6455,-1.9015,.8818;.6452,-.4725,2.0422;.6454,-1.5323,-1.4301;.6451,.1871,-2.0877;.6447,2.0048,-.612;.6448,1.7145,1.2058;-2.5545,-.0001,0;-2.7026,-1.0664,-.1763;-2.7027,.3804,1.0115;-2.7026,.6856,-.8353; 5.6091932 2.6836244 2.6836002 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= 135 135 135 135 135 MxSgAt= 15 MxSgA2= 15. 1 open 1 1 1 -233.597842268548 -233.597842269 1 0.7782 2.308072647293e+02 -9.848931544233e+02 2.974692005252e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444449 LenY= 2147425783 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. 0.7782 Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111 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. 4429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=148292926. 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= 8385 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 9.98D-15 2.08D-09 XBig12= 9.29D+01 5.90D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 9.98D-15 2.08D-09 XBig12= 2.92D+01 2.29D+00. 45 vectors produced by pass 2 Test12= 9.98D-15 2.08D-09 XBig12= 8.84D-01 3.15D-01. 45 vectors produced by pass 3 Test12= 9.98D-15 2.08D-09 XBig12= 2.04D-02 3.30D-02. 45 vectors produced by pass 4 Test12= 9.98D-15 2.08D-09 XBig12= 2.89D-04 3.27D-03. 45 vectors produced by pass 5 Test12= 9.98D-15 2.08D-09 XBig12= 2.75D-06 3.66D-04. 44 vectors produced by pass 6 Test12= 9.98D-15 2.08D-09 XBig12= 2.39D-08 2.82D-05. 22 vectors produced by pass 7 Test12= 9.98D-15 2.08D-09 XBig12= 1.38D-10 2.16D-06. 4 vectors produced by pass 8 Test12= 9.98D-15 2.08D-09 XBig12= 1.02D-12 1.90D-07. 1 vectors produced by pass 9 Test12= 9.98D-15 2.08D-09 XBig12= 9.22D-15 2.60D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 341 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.933 0.001 60.089 -0.002 0.004 60.105 89.489 0.002 65.153 -0.000 0.000 65.152 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C H H H H H H C H H H 13 13 13 13 13 1 1 1 1 1 1 13 1 1 1 0.02621 -0.00039 -0.00039 -0.00039 0.10561 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 0.26110 -0.01163 -0.01164 -0.01163 29.46998 -0.43680 -0.43608 -0.43570 118.72359 -0.50002 -0.50065 -0.50084 -0.50068 -0.50190 -0.50108 293.52401 -51.99511 -52.00800 -51.99721 10.51562 -0.15586 -0.15561 -0.15547 42.36353 -0.17842 -0.17865 -0.17871 -0.17865 -0.17909 -0.17880 104.73666 -18.55315 -18.55775 -18.55390 9.83013 -0.14570 -0.14546 -0.14533 39.60193 -0.16679 -0.16700 -0.16706 -0.16701 -0.16741 -0.16714 97.90907 -17.34370 -17.34800 -17.34440 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -0.124603 0.029242 0.029248 0.029273 0.292479 0.001463 0.001463 0.001462 0.001464 0.001464 0.001464 0.969334 -0.003930 -0.003926 -0.003928 0.062303 -0.015247 -0.016892 -0.011743 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