Gaussian 16 GINC-SGE57 SINDYJUL Title Card Required ES64L-G16RevC.01 4-Apr-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 12 12 21 21 126 (5D, 7F) 6-311G(d) 30 30 C1[X(C6H6)] C1[X(C6H6)] RM062X 6-311G(d) FTS #p m062x 6-311g(d) opt=(calcfc,ts,noeigentest) freq guess=read geom=allcheck 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:4,6,1,8,3,2/CRV:1.3,6.3/rA:12CC3CC3HCHCHHHH/rB:s1;s1s2;s1;s1;s4;s4;s2s3s6;s3;s6;s6;s8;/rC:;;;;;;;;;;;; /gpfs0/gaus/projects/G16C/g16/g16 Output=/local/gaus/sindyjul/TS_Reac_Iso_166_C21_2/TS_Reac_Iso_166_C21_2.log chk=TS_Iso_166 nproc=24 mem=50gb #p m062x 6-311g(d) opt=(calcfc,ts,noeigentest) freq guess=read geom=al 1/5=1,10=4,11=1,18=20,26=3,29=7,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=1,11=2,14=-4,25=1,30=1,71=2,74=-55,116=-2,140=1/1,2,3 4/5=1/1 5/5=2,38=6/2 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=1,25=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=4,6=6,7=1,11=2,14=-2,25=1,30=1,71=1,74=-55/1,2,3 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 Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 1 12 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 1 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "TS_Reac_Iso_166_C21_2.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 3 3 3 4 4 6 6 6 8 3 4 5 8 4 8 9 6 7 8 10 11 12 1.5981 1.4027 1.0847 1.5134 2.0115 1.4991 1.081 1.5085 1.088 1.5253 1.0989 1.0946 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 4 1 1 4 4 8 1 1 3 3 6 4 4 4 8 8 10 2 2 2 3 3 6 1 1 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 5 5 8 9 8 9 9 6 7 6 7 7 8 10 11 10 11 11 3 6 12 6 12 12 118.3453 123.5972 90.6917 123.0123 75.9165 120.2873 144.9427 110.9987 124.0553 82.754 135.3032 124.6308 92.7851 113.8001 111.9962 115.8679 112.8598 108.8794 58.3344 114.9434 118.4883 102.4041 121.0097 123.1317 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 5 8 8 9 9 1 1 1 4 4 4 9 9 9 1 1 1 3 3 3 7 7 7 4 4 4 10 10 10 11 11 11 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 6 7 6 7 6 7 2 6 12 2 6 12 2 6 12 8 10 11 8 10 11 8 10 11 2 3 12 2 3 12 2 3 12 -166.2308 24.0021 177.8042 3.9995 17.5957 150.9077 -128.5873 4.7247 52.3818 -59.4372 158.828 94.1402 -17.6787 -159.4136 -142.6497 105.5314 -36.2035 27.9293 -91.996 143.9772 -16.7694 -136.6947 99.2785 -158.3088 81.7659 -42.2609 -37.4715 23.1547 163.8204 80.7319 141.358 -77.9762 -152.778 -92.1518 48.5139 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 132 A 126 A 222 132 215.8579170770 12 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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 NBasis= 126 RedAO= T EigKep= 9.40D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Berny optimization. saddle point Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02368 0.00885 0.00955 0.01342 0.01791 0.02529 0.03586 0.04283 0.04471 0.04963 0.05101 0.05731 0.06595 0.07321 0.14333 0.16054 0.18575 0.19922 0.21716 0.26784 0.32751 0.32977 0.34121 0.35773 0.36135 0.36557 0.36948 0.37319 0.54017 1.12843 1.574815736e-09 -2.09058974e-08 Linear search 1 2 0.00011071 0.00000002 0.00000003 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.02802 2.64649 2.04608 2.86115 3.79565 2.83502 2.03863 2.84875 2.05302 2.87920 2.07297 2.06409 2.04330 2.06511 2.16061 1.58232 2.14360 1.32530 2.10605 2.53692 1.93799 2.16321 1.44571 2.35352 2.17674 1.62011 1.98310 1.95557 2.02011 1.97066 1.90270 1.01982 2.00120 2.06540 1.78669 2.11228 2.15435 -2.89899 0.40745 3.10050 0.06437 0.30442 2.62920 -2.25897 0.06581 0.91162 -1.03452 2.76681 1.64014 -0.30600 -2.78785 -2.47501 1.86204 -0.61982 0.49571 -1.59434 2.52266 -0.29072 -2.38077 1.73623 -2.75232 1.44081 -0.72538 -0.65935 0.40043 2.86126 1.39985 2.45963 -1.36273 -2.67337 -1.61359 0.84724 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00000 0.00002 0.00002 0.00033 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 0.00003 0.00000 0.00005 -0.00001 -0.00012 -0.00003 0.00022 0.00021 -0.00002 0.00005 -0.00010 0.00014 -0.00002 0.00008 -0.00006 0.00001 -0.00007 0.00006 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00006 -0.00030 0.00007 0.00006 0.00004 -0.00002 -0.00030 -0.00036 0.00001 0.00005 -0.00003 -0.00007 -0.00004 -0.00011 0.00045 0.00048 0.00041 -0.00013 -0.00008 -0.00003 -0.00003 0.00002 0.00007 -0.00012 -0.00007 -0.00001 0.00008 0.00008 0.00016 0.00003 0.00004 0.00012 0.00001 0.00002 0.00009 0.00015 0.00000 0.00002 0.00002 0.00033 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 0.00003 0.00000 0.00005 -0.00001 -0.00012 -0.00003 0.00022 0.00021 -0.00002 0.00005 -0.00010 0.00014 -0.00002 0.00008 -0.00006 0.00001 -0.00007 0.00006 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00006 -0.00030 0.00007 0.00006 0.00004 -0.00002 -0.00030 -0.00036 0.00001 0.00005 -0.00003 -0.00007 -0.00004 -0.00011 0.00045 0.00048 0.00041 -0.00013 -0.00008 -0.00003 -0.00003 0.00002 0.00007 -0.00012 -0.00007 -0.00001 0.00008 0.00008 0.00016 0.00003 0.00004 0.00012 0.00001 0.00002 0.00009 3.02817 2.64649 2.04610 2.86118 3.79599 2.83500 2.03865 2.84877 2.05304 2.87921 2.07299 2.06412 2.04333 2.06511 2.16066 1.58231 2.14348 1.32527 2.10627 2.53713 1.93797 2.16326 1.44560 2.35366 2.17672 1.62019 1.98305 1.95558 2.02004 1.97071 1.90269 1.01982 2.00118 2.06538 1.78670 2.11230 2.15437 -2.89893 0.40716 3.10057 0.06443 0.30446 2.62918 -2.25928 0.06545 0.91163 -1.03447 2.76679 1.64007 -0.30603 -2.78796 -2.47456 1.86252 -0.61941 0.49558 -1.59442 2.52263 -0.29075 -2.38075 1.73630 -2.75244 1.44074 -0.72539 -0.65928 0.40051 2.86142 1.39989 2.45968 -1.36261 -2.67336 -1.61357 0.84733 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000007 0.000531 0.000111 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.665557e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 3 3 3 4 4 6 6 6 8 3 4 5 8 4 8 9 6 7 8 10 11 12 1.6024 1.4005 1.0827 1.5141 2.0086 1.5002 1.0788 1.5075 1.0864 1.5236 1.097 1.0923 1.0813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 1 1 4 4 8 1 1 3 3 6 4 4 4 8 8 10 2 2 2 3 3 6 1 1 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 5 5 8 9 8 9 9 6 7 6 7 7 8 10 11 10 11 11 3 6 12 6 12 12 118.3219 123.7939 90.6605 122.8192 75.9341 120.6677 145.3548 111.0387 123.9429 82.8328 134.8465 124.718 92.8254 113.6235 112.0461 115.7436 112.9104 109.0169 58.4313 114.6602 118.3386 102.3695 121.0245 123.4352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 5 8 8 9 9 1 1 1 4 4 4 9 9 9 1 1 1 3 3 3 7 7 7 4 4 4 10 10 10 11 11 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 6 7 6 7 6 7 2 6 12 2 6 12 2 6 12 8 10 11 8 10 11 8 10 11 2 3 12 2 3 12 2 3 -166.0999 23.3454 177.6455 3.6879 17.4419 150.642 -129.4297 3.7704 52.2322 -59.2734 158.5267 93.9732 -17.5324 -159.7322 -141.8075 106.687 -35.5129 28.4021 -91.3491 144.5377 -16.6568 -136.408 99.4788 -157.6965 82.5522 -41.5609 -37.7781 22.9429 163.9379 80.2056 140.9266 -78.0784 -153.1728 -92.4518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.491280 0.000000 1.598055 1.468238 0.000000 1.402665 2.423798 2.011461 0.000000 1.084733 2.259674 2.318722 2.197267 0.000000 2.399929 2.562016 2.357162 1.508538 3.436892 0.000000 2.204620 3.456066 2.888065 1.087980 2.612925 2.307552 0.000000 2.204307 1.513410 1.499116 2.196772 3.237311 1.525292 3.240547 0.000000 2.367392 2.417180 1.080962 2.721695 2.729978 3.233087 3.334980 2.463498 0.000000 2.973697 3.067445 3.285871 2.195761 3.972512 1.098945 2.856752 2.235364 4.248539 0.000000 3.279704 3.473234 2.904504 2.170395 4.255188 1.094554 2.630943 2.195838 3.534033 1.784422 0.000000 3.239825 2.242578 2.257309 3.243457 4.228479 2.303818 4.248971 1.083636 2.995703 2.858674 2.663431 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:4,6,1,8,3,2/CRV:1.3,6.3/rA:12CC3CC3HCHCHHHH/rB:s1;s1s2;s1;s1;s4;s4;s2s3s6;s3;s6;s6;s8;/rC:;;;;;;;;;;;; 6.9895006 5.7543316 4.1206540 -10.60112 -10.59091 -10.58382 -10.55813 -10.55079 -10.52386 -1.07668 -0.85968 -0.82704 -0.67704 -0.65980 -0.62624 -0.59762 -0.52096 -0.47475 -0.46545 -0.43884 -0.41400 -0.36144 -0.32273 -0.25556 -0.00310 0.07661 0.09525 0.11258 0.12083 0.13005 0.13811 0.14484 0.19198 0.22079 0.23515 0.24167 0.26690 0.29222 0.34431 0.38571 0.38893 0.40660 0.41692 0.43867 0.45763 0.46789 0.47540 0.53451 0.54173 0.57379 0.57915 0.60798 0.61387 0.62529 0.63761 0.65301 0.66346 0.66991 0.68423 0.69341 0.71498 0.77221 0.78566 0.87069 0.88970 0.94461 0.95616 1.03521 1.06759 1.15405 1.21938 1.24647 1.36747 1.42157 1.47513 1.51657 1.56875 1.60984 1.63613 1.64652 1.68743 1.70125 1.73801 1.75073 1.79832 1.84091 1.84586 1.88970 1.90562 1.94161 1.95847 2.00518 2.05916 2.07306 2.08802 2.17171 2.19269 2.27757 2.30876 2.37845 2.45558 2.54793 2.59598 2.69775 2.80746 2.84113 2.89063 2.95475 2.98314 3.04796 3.05880 3.16299 3.21186 3.25189 3.28049 3.48245 3.57049 3.61887 3.76119 3.80399 3.89855 4.05354 4.29149 23.52520 23.71132 23.87280 23.88296 23.96004 24.02511 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H C H C H H H H -0.200965 -0.108922 -0.270532 -0.193581 0.245978 -0.403120 0.233449 -0.238960 0.229357 0.235742 0.234944 0.236609 0.00000 1.9124 -2.0070 2.3197 3.6147 -37.8294 -33.4999 -37.5268 3.0366 -3.5201 1.3728 -1.5440 2.7855 -1.2414 3.0366 -3.5201 1.3728 9.9080 -4.6249 7.2651 2.9656 -7.2067 6.4140 2.2259 -1.9027 3.0022 -3.2724 -260.0770 -178.2081 -98.8028 14.9823 -10.6216 6.4332 1.4774 -13.2911 3.6526 -73.9642 -57.0709 -52.9957 4.5912 -0.5808 2.5967 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:4,6,1,8,3,2/CRV:1.3,6.3/rA:12CC3CC3HCHCHHHH/rB:s1;s1s2;s1;s1;s4;s4;s2s3s6;s3;s6;s6;s8;/rC:;;;;;;;;;;;; 0.000000 1.492202 0.000000 1.602357 1.471318 0.000000 1.400463 2.420043 2.008573 0.000000 1.082737 2.258552 2.320788 2.195543 0.000000 2.397847 2.557094 2.356131 1.507496 3.433735 0.000000 2.200155 3.450607 2.879651 1.086413 2.609951 2.306160 0.000000 2.207637 1.514058 1.500231 2.195530 3.238184 1.523605 3.236298 0.000000 2.367518 2.414156 1.078797 2.721874 2.727197 3.237530 3.329171 2.465248 0.000000 2.963481 3.055055 3.280400 2.191168 3.960797 1.096968 2.856285 2.230827 4.247380 0.000000 3.278226 3.469216 2.905091 2.168340 4.253360 1.092269 2.627156 2.193200 3.545156 1.782482 0.000000 3.240164 2.239578 2.256536 3.241080 4.226189 2.303464 4.243743 1.081266 2.997131 2.856665 2.664448 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:4,6,1,8,3,2/CRV:1.3,6.3/rA:12CC3CC3HCHCHHHH/rB:s1;s1s2;s1;s1;s4;s4;s2s3s6;s3;s6;s6;s8;/rC:;;;;;;;;;;;; 6.9812360 5.7648294 4.1286228 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= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 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 NBasis= 126 RedAO= T EigKep= 9.32D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 1 Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111 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. 3535 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=54993422. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 33 vectors produced by pass 0 Test12= 5.65D-15 2.56D-09 XBig12= 8.57D-02 1.04D-01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 5.65D-15 2.56D-09 XBig12= 8.80D-03 4.69D-02. 33 vectors produced by pass 2 Test12= 5.65D-15 2.56D-09 XBig12= 1.87D-04 2.62D-03. 33 vectors produced by pass 3 Test12= 5.65D-15 2.56D-09 XBig12= 2.37D-06 2.52D-04. 33 vectors produced by pass 4 Test12= 5.65D-15 2.56D-09 XBig12= 1.35D-08 1.53D-05. 33 vectors produced by pass 5 Test12= 5.65D-15 2.56D-09 XBig12= 5.65D-11 1.12D-06. 24 vectors produced by pass 6 Test12= 5.65D-15 2.56D-09 XBig12= 1.97D-13 5.26D-08. 2 vectors produced by pass 7 Test12= 5.65D-15 2.56D-09 XBig12= 6.18D-16 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 224 with 33 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 89.215 -14.391 84.931 6.412 -5.906 69.975 7.52382419e-01 -7.89624427e-01 9.12641494e-01 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 6 6 6 6 1 6 1 6 1 1 1 1 0.000060744 0.003755911 -0.000552638 -0.000260648 -0.000305882 -0.001082232 0.000294617 -0.000307396 0.004062144 0.000558392 -0.000529871 -0.001207125 -0.001065251 -0.000841497 -0.000031028 -0.000266526 0.000106694 -0.000231093 0.000484258 -0.001059853 0.000060456 -0.002194728 -0.001690686 0.000895181 -0.000245354 -0.000342080 -0.001520425 0.000798444 0.000119384 0.000997431 0.001070049 -0.000245166 -0.000944041 0.000766003 0.001340442 -0.000446630 0.004062144 0.001237306 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) Closed 1 1 1 -231.994329229176 -231.994379823432 -0.000050594256 -231.994380686838 -0.000000863406 -231.994384554880 -0.000003868042 -231.994385036103 -0.000000481223 -231.994385079749 -0.000000043646 -231.994385086127 -0.000000006378 -231.994385087356 -0.000000001229 -231.994385087530 -0.000000000175 -231.994385087540 -0.000000000009 -231.994385087541 -0.000000000002 -231.994385088 11 2.310892284253e+02 -9.691627627616e+02 2.901488874132e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6678834603 LenY= 6678816738 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. (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT710.500S Thu Apr 4 16:07:48 2024 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 8 C C C C C C 0.045013 -0.108922 -0.041175 0.039868 0.067566 -0.002350 0.00000 -10.60136 -10.59060 -10.58351 -10.55802 -10.55027 -10.52320 -1.07605 -0.85957 -0.82766 -0.67751 -0.66010 -0.62680 -0.59739 -0.52209 -0.47520 -0.46563 -0.43962 -0.41394 -0.36128 -0.32219 -0.25523 -0.00218 0.07674 0.09485 0.11267 0.12055 0.13015 0.13793 0.14499 0.19130 0.22143 0.23500 0.24173 0.26701 0.29253 0.34501 0.38584 0.38883 0.40610 0.41691 0.43946 0.45805 0.46799 0.47583 0.53499 0.54220 0.57530 0.57877 0.60876 0.61394 0.62640 0.63759 0.65292 0.66424 0.67036 0.68363 0.69340 0.71499 0.77268 0.78613 0.87027 0.88952 0.94346 0.95762 1.03653 1.06771 1.15443 1.21925 1.24844 1.36787 1.42059 1.47624 1.51803 1.56892 1.60991 1.63660 1.64597 1.68645 1.70083 1.73712 1.75160 1.79763 1.84163 1.84570 1.88995 1.90392 1.94192 1.95839 2.00601 2.05800 2.07397 2.08780 2.17180 2.19177 2.27804 2.30897 2.37948 2.45715 2.54911 2.59597 2.69864 2.80920 2.84120 2.88915 2.95710 2.98577 3.04784 3.06010 3.16544 3.21207 3.25379 3.28447 3.48295 3.57289 3.62062 3.76366 3.80373 3.90158 4.05446 4.29285 23.52559 23.70949 23.87179 23.88561 23.95491 24.03105 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H C H C H H H H -0.201933 -0.110254 -0.270521 -0.194083 0.246583 -0.402954 0.233725 -0.240016 0.229973 0.236496 0.235546 0.237437 0.00000 7.47831867e-01 -7.96060947e-01 9.13427992e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9008 -2.0234 2.3217 3.6190 -37.7728 -33.5185 -37.5446 3.0806 -3.5428 1.4017 -1.4942 2.7601 -1.2660 3.0806 -3.5428 1.4017 9.7489 -4.6260 7.2121 2.9967 -7.2278 6.4543 2.2315 -1.9673 3.0537 -3.3319 -258.8801 -178.1813 -99.2028 15.1014 -10.6526 6.6663 1.4728 -13.3389 3.7364 -73.9391 -56.8916 -52.9793 4.7044 -0.6349 2.5948 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -231.9943851 4.609E-9 1.209E-5 -0.3242448,0.6136315,-0.2893867,3.1042357,1.9813544,-1.6095502 C01 [X(C6H6)] -0.6177217 1.0447317 0.7444944 0.000006262 0.000017369 -0.000013214 0.000011444 -0.000023001 -0.000015519 -0.000036114 0.000017609 0.000028808 -0.000008699 0.000010530 -0.000000167 0.000008165 0.000003196 -0.000002255 0.000009694 -0.000003376 0.000006042 -0.000004183 0.000003650 0.000004076 0.000003078 -0.000004309 -0.000010822 0.000019790 -0.000007372 0.000000339 -0.000001103 -0.000001953 -0.000005111 -0.000009259 0.000000781 0.000007668 0.000000925 -0.000013124 0.000000155 72.0642 AuxInfo=1/0/N:4,6,1,8,3,2/CRV:1.3,6.3/rA:12CC3CC3HCHCHHHH/rB:s1;s1s2;s1;s1;s4;s4;s2s3s6;s3;s6;s6;s8;/rC:;;;;;;;;;;;; Gaussian 16 GINC-SGE57 SINDYJUL Title Card Required ES64L-G16RevC.01 30 C1[X(C6H6)] RM062X 6-311G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:4,6,1,8,3,2/CRV:1.3,6.3/rA:12CC3CC3HCHCHHHH/rB:s1;s1s2;s1;s1;s4;s4;s2s3s6;s3;s6;s6;s8;/rC:;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 1 12 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 1 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "TS_Reac_Iso_166_C21_2.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 3 3 3 4 4 6 6 6 8 3 4 5 8 4 8 9 6 7 8 10 11 12 1.6024 1.4005 1.0827 1.5141 2.0086 1.5002 1.0788 1.5075 1.0864 1.5236 1.097 1.0923 1.0813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 4 1 1 4 4 8 1 1 3 3 6 4 4 4 8 8 10 2 2 2 3 3 6 1 1 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 5 5 8 9 8 9 9 6 7 6 7 7 8 10 11 10 11 11 3 6 12 6 12 12 118.3219 123.7939 90.6605 122.8192 75.9341 120.6677 145.3548 111.0387 123.9429 82.8328 134.8465 124.718 92.8254 113.6235 112.0461 115.7436 112.9104 109.0169 58.4313 114.6602 118.3386 102.3695 121.0245 123.4352 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 5 8 8 9 9 1 1 1 4 4 4 9 9 9 1 1 1 3 3 3 7 7 7 4 4 4 10 10 10 11 11 11 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 6 7 6 7 6 7 2 6 12 2 6 12 2 6 12 8 10 11 8 10 11 8 10 11 2 3 12 2 3 12 2 3 12 -166.0999 23.3454 177.6455 3.6879 17.4419 150.642 -129.4297 3.7704 52.2322 -59.2734 158.5267 93.9732 -17.5324 -159.7322 -141.8075 106.687 -35.5129 28.4021 -91.3491 144.5377 -16.6568 -136.408 99.4788 -157.6965 82.5522 -41.5609 -37.7781 22.9429 163.9379 80.2056 140.9266 -78.0784 -153.1728 -92.4518 48.5432 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02441 0.00869 0.00944 0.01347 0.01790 0.02550 0.03583 0.04297 0.04482 0.04981 0.05115 0.05738 0.06577 0.07312 0.14202 0.16009 0.18558 0.19954 0.21835 0.26930 0.33155 0.33285 0.34555 0.36125 0.36520 0.37067 0.37299 0.37645 0.53758 1.12257 R5 D10 D18 A11 D15 1 0.67354 0.23802 -0.22082 0.20767 -0.19498 D17 D19 A22 D24 D29 Angle between quadratic step and forces= 74.04 degrees. 1 2 0.00011119 0.00000002 0.00000003 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.02802 2.64649 2.04608 2.86115 3.79565 2.83502 2.03863 2.84875 2.05302 2.87920 2.07297 2.06409 2.04330 2.06511 2.16061 1.58232 2.14360 1.32530 2.10605 2.53692 1.93799 2.16321 1.44571 2.35352 2.17674 1.62011 1.98310 1.95557 2.02011 1.97066 1.90270 1.01982 2.00120 2.06540 1.78669 2.11228 2.15435 -2.89899 0.40745 3.10050 0.06437 0.30442 2.62920 -2.25897 0.06581 0.91162 -1.03452 2.76681 1.64014 -0.30600 -2.78785 -2.47501 1.86204 -0.61982 0.49571 -1.59434 2.52266 -0.29072 -2.38077 1.73623 -2.75232 1.44081 -0.72538 -0.65935 0.40043 2.86126 1.39985 2.45963 -1.36273 -2.67337 -1.61359 0.84724 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00000 0.00002 0.00002 0.00033 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 0.00003 0.00000 0.00005 -0.00001 -0.00012 -0.00002 0.00023 0.00022 -0.00002 0.00005 -0.00010 0.00014 -0.00002 0.00008 -0.00006 0.00001 -0.00007 0.00006 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00006 -0.00031 0.00007 0.00007 0.00004 -0.00002 -0.00031 -0.00037 0.00001 0.00004 -0.00003 -0.00007 -0.00004 -0.00011 0.00047 0.00050 0.00043 -0.00013 -0.00008 -0.00003 -0.00004 0.00001 0.00007 -0.00012 -0.00007 -0.00002 0.00008 0.00009 0.00016 0.00004 0.00005 0.00012 0.00001 0.00002 0.00009 0.00016 0.00000 0.00002 0.00002 0.00033 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 0.00003 0.00000 0.00005 -0.00001 -0.00012 -0.00002 0.00023 0.00022 -0.00002 0.00005 -0.00010 0.00014 -0.00002 0.00008 -0.00006 0.00001 -0.00007 0.00006 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00006 -0.00031 0.00007 0.00007 0.00004 -0.00002 -0.00031 -0.00037 0.00001 0.00004 -0.00003 -0.00007 -0.00004 -0.00011 0.00047 0.00050 0.00043 -0.00013 -0.00008 -0.00003 -0.00004 0.00001 0.00007 -0.00012 -0.00007 -0.00002 0.00008 0.00009 0.00016 0.00004 0.00005 0.00012 0.00001 0.00002 0.00009 3.02817 2.64649 2.04610 2.86117 3.79598 2.83501 2.03865 2.84877 2.05304 2.87921 2.07299 2.06412 2.04333 2.06511 2.16066 1.58231 2.14348 1.32528 2.10628 2.53714 1.93797 2.16326 1.44560 2.35366 2.17672 1.62019 1.98305 1.95558 2.02004 1.97071 1.90269 1.01982 2.00118 2.06538 1.78670 2.11230 2.15437 -2.89893 0.40715 3.10057 0.06443 0.30446 2.62918 -2.25929 0.06544 0.91163 -1.03447 2.76679 1.64007 -0.30604 -2.78796 -2.47454 1.86254 -0.61939 0.49558 -1.59442 2.52263 -0.29075 -2.38076 1.73630 -2.75244 1.44074 -0.72539 -0.65927 0.40052 2.86142 1.39989 2.45968 -1.36261 -2.67336 -1.61357 0.84733 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000007 0.000536 0.000111 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.944804e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 3 3 3 4 4 6 6 6 8 3 4 5 8 4 8 9 6 7 8 10 11 12 1.6024 1.4005 1.0827 1.5141 2.0086 1.5002 1.0788 1.5075 1.0864 1.5236 1.097 1.0923 1.0813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 1 1 4 4 8 1 1 3 3 6 4 4 4 8 8 10 2 2 2 3 3 6 1 1 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 5 5 8 9 8 9 9 6 7 6 7 7 8 10 11 10 11 11 3 6 12 6 12 12 118.3219 123.7939 90.6605 122.8192 75.9341 120.6677 145.3548 111.0387 123.9429 82.8328 134.8465 124.718 92.8254 113.6235 112.0461 115.7436 112.9104 109.0169 58.4313 114.6602 118.3386 102.3695 121.0245 123.4352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 5 8 8 9 9 1 1 1 4 4 4 9 9 9 1 1 1 3 3 3 7 7 7 4 4 4 10 10 10 11 11 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 6 7 6 7 6 7 2 6 12 2 6 12 2 6 12 8 10 11 8 10 11 8 10 11 2 3 12 2 3 12 2 3 -166.0999 23.3454 177.6455 3.6879 17.4419 150.642 -129.4297 3.7704 52.2322 -59.2734 158.5267 93.9732 -17.5324 -159.7322 -141.8075 106.687 -35.5129 28.4021 -91.3491 144.5377 -16.6568 -136.408 99.4788 -157.6965 82.5522 -41.5609 -37.7781 22.9429 163.9379 80.2056 140.9266 -78.0784 -153.1728 -92.4518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 132 A 126 A 126 222 132 21 21 215.9302618356 12 12 12 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 1.492202 0.000000 1.602357 1.471318 0.000000 1.400463 2.420043 2.008573 0.000000 1.082737 2.258552 2.320788 2.195543 0.000000 2.397847 2.557094 2.356131 1.507496 3.433735 0.000000 2.200155 3.450607 2.879651 1.086413 2.609951 2.306160 0.000000 2.207637 1.514058 1.500231 2.195530 3.238184 1.523605 3.236298 0.000000 2.367518 2.414156 1.078797 2.721874 2.727197 3.237530 3.329171 2.465248 0.000000 2.963481 3.055055 3.280400 2.191168 3.960797 1.096968 2.856285 2.230827 4.247380 0.000000 3.278226 3.469216 2.905091 2.168340 4.253360 1.092269 2.627156 2.193200 3.545156 1.782482 0.000000 3.240164 2.239578 2.256536 3.241080 4.226189 2.303464 4.243743 1.081266 2.997131 2.856665 2.664448 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:4,6,1,8,3,2/CRV:1.3,6.3/rA:12CC3CC3HCHCHHHH/rB:s1;s1s2;s1;s1;s4;s4;s2s3s6;s3;s6;s6;s8;/rC:;;;;;;;;;;;; 6.9812360 5.7648294 4.1286228 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 NBasis= 126 RedAO= T EigKep= 9.32D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -231.994385087542 -231.994385088 1 2.310892285819e+02 -9.691627624603e+02 2.901488869553e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6678834603 LenY= 6678816738 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. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111 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. 3535 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=54993422. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.65D-15 2.56D-09 XBig12= 4.68D+01 3.70D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.65D-15 2.56D-09 XBig12= 6.38D+00 6.54D-01. 36 vectors produced by pass 2 Test12= 5.65D-15 2.56D-09 XBig12= 9.28D-02 7.79D-02. 36 vectors produced by pass 3 Test12= 5.65D-15 2.56D-09 XBig12= 8.34D-04 3.64D-03. 36 vectors produced by pass 4 Test12= 5.65D-15 2.56D-09 XBig12= 4.40D-06 3.22D-04. 36 vectors produced by pass 5 Test12= 5.65D-15 2.56D-09 XBig12= 1.77D-08 1.86D-05. 24 vectors produced by pass 6 Test12= 5.65D-15 2.56D-09 XBig12= 5.74D-11 1.22D-06. 3 vectors produced by pass 7 Test12= 5.65D-15 2.56D-09 XBig12= 1.98D-13 7.24D-08. 2 vectors produced by pass 8 Test12= 5.65D-15 2.56D-09 XBig12= 6.05D-16 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 245 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.338 -5.231 61.501 2.323 -2.662 48.128 88.518 -14.140 84.769 6.264 -5.778 70.026 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT591.100S Thu Apr 4 16:08:13 2024 -10.60136 -10.59060 -10.58351 -10.55802 -10.55027 -10.52320 -1.07605 -0.85957 -0.82766 -0.67751 -0.66010 -0.62680 -0.59739 -0.52209 -0.47520 -0.46563 -0.43962 -0.41394 -0.36128 -0.32219 -0.25523 -0.00218 0.07674 0.09485 0.11267 0.12055 0.13015 0.13793 0.14499 0.19130 0.22143 0.23500 0.24173 0.26701 0.29253 0.34501 0.38584 0.38883 0.40610 0.41691 0.43946 0.45805 0.46799 0.47583 0.53499 0.54220 0.57530 0.57877 0.60876 0.61394 0.62640 0.63759 0.65292 0.66424 0.67036 0.68363 0.69340 0.71499 0.77268 0.78613 0.87027 0.88952 0.94346 0.95762 1.03653 1.06771 1.15443 1.21925 1.24844 1.36787 1.42059 1.47624 1.51803 1.56892 1.60991 1.63660 1.64597 1.68645 1.70083 1.73712 1.75160 1.79763 1.84163 1.84570 1.88995 1.90392 1.94192 1.95839 2.00601 2.05800 2.07397 2.08780 2.17180 2.19177 2.27804 2.30897 2.37948 2.45715 2.54911 2.59597 2.69864 2.80920 2.84120 2.88915 2.95710 2.98577 3.04784 3.06010 3.16544 3.21207 3.25379 3.28447 3.48295 3.57289 3.62062 3.76366 3.80373 3.90158 4.05446 4.29285 23.52559 23.70949 23.87179 23.88561 23.95491 24.03105 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H C H C H H H H -0.201933 -0.110254 -0.270521 -0.194083 0.246583 -0.402953 0.233725 -0.240016 0.229973 0.236496 0.235546 0.237437 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 8 C C C C C C 0.044650 -0.110254 -0.040548 0.039641 0.069089 -0.002579 0.00000 7.47832114e-01 -7.96060555e-01 9.13428075e-01 6.63383372e+01 -5.23140485e+00 6.15010548e+01 2.32303607e+00 -2.66152612e+00 4.81283442e+01 -393.2357 -0.0007 -0.0005 -0.0004 5.5655 9.5760 13.1982 379.9436 655.1940 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -393.2353 379.9433 655.1940 704.9593 768.4601 800.3665 849.4750 880.7118 923.3618 939.1502 973.2824 990.7955 1031.1972 1071.8428 1086.2653 1119.8772 1151.3722 1183.0228 1201.4727 1298.7024 1310.3911 1411.2386 1474.4848 1516.2549 3046.3487 3117.3084 3201.0984 3241.0980 3242.5483 3271.5685 4.6759 2.0267 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1656.57 1702.11 1728.65 1868.54 1885.36 2030.46 2121.45 2181.55 4383.02 4485.11 4605.67 4663.22 4665.30 4707.06 0.097601 0.101674 0.102618 0.070559 -231.896784 -231.892711 -231.891767 -231.923826 63.801 15.788 67.473 0.000 0.000 0.000 0.889 2.981 38.979 0.889 2.981 25.073 62.024 9.827 3.421 1 0.750 1.513 1.039 0.350724e-32 -32.455034 -74.730478 0.274265e+13 12.438170 28.639945 0.192208e-44 -44.716228 -102.962920 1 0.475893e+00 -0.322490 -0.742561 0.150306e+01 0.176976 0.407503 1 0.119027e+01 0.075646 0.174181 0.100000e+01 0.000000 0.000000 0.271012e+08 7.432988 17.115087 0.673296e+05 4.828206 11.117355 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9008 -2.0234 2.3217 3.6190 -37.7728 -33.5185 -37.5446 3.0806 -3.5428 1.4017 -1.4942 2.7601 -1.2660 3.0806 -3.5428 1.4017 9.7489 -4.6260 7.2121 2.9967 -7.2278 6.4543 2.2315 -1.9673 3.0537 -3.3319 -258.8801 -178.1813 -99.2028 15.1014 -10.6526 6.6663 1.4728 -13.3389 3.7364 -73.9391 -56.8916 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