Gaussian 16 GINC-NODE008 QSB14101 Anthracene 1-CH abs by methyl radical ES64L-G16RevC.01 8-Oct-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 28 28 (5D, 7F) 6-311++G(d,p) UM062X 6-311++G(d,p) FTS #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/6-311++G(d,p) scrf(CPCM,solvent=benzene) opt=(ts,calcfc,noeigentest) freq=noramantemperature=403.15 180.16049999999996 0 2 AuxInfo=1/0/N:25,1,6,13,2,5,11,14,7,8,3,4,10,9,15,24/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:28nC3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHH2CHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s7;s1;s2;s5;s6;s8;s13;s14;s15;s24;s25;s25;s25;/rC:-2.3426,-4.134,.0085;-.978,-4.134,.0085;-.2451,-2.9028,.0085;-.9691,-1.6711,.003;-2.4013,-1.7126,.0017;-3.0651,-2.9049,.005;1.1538,-2.8799,.0134;-.2687,-.4599,.0013;1.1302,-.437,.0069;1.8542,-1.6687,.0143;3.2864,-1.6271,.0214;3.8323,-2.5826,.028;3.9501,-.4347,.0225;3.2276,.7944,.0143;1.863,.7942,.0069;1.7115,-3.8292,.0177;-2.9085,-5.0773,.0109;-.4087,-5.0758,.0116;-2.9471,-.757,-.0029;-4.1645,-2.941,.0036;-.8268,.4891,-.003;5.0495,-.3988,.0286;3.7937,1.7375,.0154;1.1436,1.9836,-.001;.4755,3.0882,-.0084;-.1369,3.1288,-.8849;-.1446,3.1358,.8624;1.1541,3.9155,-.0087; g16 Output=1-anth_Me-rad_g1ts.log nprocshared=20 mem=80GB chk=1-anth_Me-rad_g1ts #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/6-311++G(d,p) scrf 1/5=1,10=4,11=1,18=20,26=3,38=1,112=403150/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=1111,11=2,24=110,25=1,30=1,70=2101,71=2,72=12,74=-55,140=1/1,2,3 4//1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=1111,11=2,25=1,30=1,70=2105,71=1,72=12,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 7/30=1/1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Anthracene 1-CH abs by methyl radical 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 12 12 12 12 12 12 12 12 12 12 12 1 12 12 12 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 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 0 0 0 0 0 0 1 0 0 0 1 1 1 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 -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 /opt/software/gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 24 25 25 25 2 6 17 3 18 4 7 5 8 6 19 20 10 16 9 21 10 15 11 12 13 14 22 15 23 24 25 26 27 28 1.3646 1.4258 1.1 1.4328 1.1005 1.4288 1.3991 1.4328 1.3991 1.3646 1.1005 1.1 1.3991 1.101 1.3991 1.101 1.4287 1.4328 1.4328 1.1005 1.3646 1.4258 1.1 1.3647 1.1 1.39 1.291 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 10 4 4 9 8 8 10 7 7 9 10 10 12 11 11 14 13 13 15 9 9 14 24 24 24 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 25 25 25 25 25 25 6 17 17 3 18 18 4 7 7 5 8 8 6 19 19 5 20 20 10 16 16 9 21 21 10 15 15 9 11 11 12 13 13 14 22 22 15 23 23 14 24 24 26 27 28 27 28 28 120.4466 120.9594 118.5939 120.7635 121.155 118.0813 118.7901 121.7006 119.5092 118.7868 119.5145 121.6986 120.765 118.0759 121.1591 120.4476 118.5627 120.9896 120.9763 119.4985 119.5252 120.9759 119.499 119.5251 119.5096 121.6954 118.7949 119.5142 121.7035 118.7822 118.0746 120.7675 121.1578 120.4489 120.9732 118.5779 120.4423 118.5802 120.9774 120.7641 118.0731 121.1628 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 15 15 24 24 25 25 5 5 -1 -2 180.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 6 6 17 17 2 2 17 17 1 1 18 18 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 19 19 3 3 16 16 4 4 21 21 8 8 15 15 8 8 10 10 7 7 9 9 10 10 12 12 11 11 22 22 13 13 23 23 9 9 9 14 14 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 25 25 25 25 25 25 3 18 3 18 5 20 5 20 4 7 4 7 5 8 5 8 10 16 10 16 6 19 6 19 9 21 9 21 1 20 1 20 9 11 9 11 10 15 10 15 7 11 7 11 14 24 14 24 12 13 12 13 14 22 14 22 15 23 15 23 9 24 9 24 26 27 28 26 27 28 0.1607 179.9717 -179.854 -0.0429 0.0013 179.9091 -179.9844 -0.0766 -0.2525 179.7643 179.9308 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 -0.021 0.0639 179.996 -0.0283 -179.98 -179.9193 0.129 -0.0966 179.9991 179.7937 -0.1107 -0.0673 -179.9728 179.8829 -0.0226 -0.1515 179.9003 179.9164 -0.0317 0.0089 -179.9202 179.9133 -0.0159 0.115 -179.9353 -179.9538 -0.0041 179.9107 -0.1009 -0.0189 179.9695 -0.106 -179.9865 179.9455 0.065 -0.1018 179.9569 -179.9786 0.0801 0.078 179.9999 -179.9793 -0.0574 -0.0166 179.9954 -179.9366 0.0754 -59.9216 60.0784 -179.9216 120.0667 -119.9332 0.0667 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 28 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. NBasis= 421 RedAO= T EigKep= 1.34D-06 NBF= 421 NBsUse= 414 1.00D-06 EigRej= 5.43D-07 NBFU= 414 Berny optimization. saddle point Step number 5 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04479 0.00029 0.00413 0.01260 0.01275 0.01423 0.01439 0.01614 0.01664 0.01764 0.01908 0.01943 0.02080 0.02090 0.02135 0.02154 0.02235 0.02289 0.02319 0.02385 0.02450 0.02599 0.02688 0.02749 0.02858 0.05033 0.05067 0.05669 0.09032 0.09059 0.09958 0.10687 0.10783 0.11145 0.11401 0.11590 0.11678 0.11993 0.12054 0.12230 0.15471 0.17257 0.17412 0.17824 0.18105 0.18831 0.19142 0.19653 0.19885 0.20094 0.22431 0.27181 0.30028 0.32741 0.32836 0.32947 0.33004 0.33043 0.33176 0.33263 0.33315 0.34283 0.35415 0.36395 0.36506 0.39221 0.39223 0.39256 0.39510 0.40422 0.41995 0.42661 0.46389 0.49076 0.49772 0.51265 0.52223 0.52778 1.168821984e-12 0.00000000e+00 Linear search 1 2 0.00013885 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.57343 2.69855 2.04751 2.70460 2.04978 2.71154 2.63905 2.70442 2.63841 2.57340 2.04976 2.04748 2.63680 2.05217 2.63710 2.05118 2.71977 2.68863 2.70725 2.04958 2.57390 2.70900 2.04838 2.55667 2.05024 2.62028 2.43308 2.05490 2.05491 2.05493 2.10289 2.09760 2.08269 2.10878 2.10699 2.06741 2.07138 2.12776 2.08404 2.07204 2.08317 2.12798 2.10867 2.06736 2.10716 2.10261 2.08274 2.09784 2.11970 2.08150 2.08198 2.11507 2.08590 2.08222 2.08727 2.14959 2.04633 2.07713 2.13373 2.07232 2.06499 2.11462 2.10357 2.10318 2.09895 2.08106 2.07569 2.09114 2.11635 2.15422 2.05545 2.07351 1.84294 1.84282 1.83311 1.97859 1.97468 1.97464 3.16063 3.14068 -0.00001 3.14157 3.14159 -0.00002 -0.00008 3.14156 3.14151 -0.00004 0.00012 -3.14144 -3.14146 0.00016 -0.00014 3.14146 3.14142 -0.00017 -3.14156 -0.00000 0.00007 -3.14156 0.00006 -3.14148 -3.14154 0.00010 0.00010 -3.14157 -3.14149 0.00003 0.00005 -3.14159 -3.14159 -0.00004 0.00010 -3.14152 -3.14146 0.00011 0.00007 -3.14153 -3.14145 0.00014 -0.00017 3.14145 3.14143 -0.00014 -3.14149 0.00105 0.00010 -3.14055 0.00002 -3.14153 -3.14159 0.00004 0.00011 -3.14156 -3.14144 0.00007 -0.00015 3.14139 3.14152 -0.00012 0.00005 3.14068 -3.14149 -0.00086 -1.05367 1.05168 3.14038 2.08928 -2.08855 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 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 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00005 -0.00003 -0.00004 0.00004 0.00001 0.00004 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00000 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00015 -0.00000 -0.00013 -0.00002 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00012 -0.00001 0.00013 0.00026 0.00020 0.00025 0.00008 0.00002 0.00008 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 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2.43308 2.05492 2.05492 2.05495 2.10289 2.09760 2.08269 2.10878 2.10699 2.06741 2.07138 2.12776 2.08404 2.07204 2.08317 2.12798 2.10867 2.06736 2.10716 2.10261 2.08273 2.09784 2.11971 2.08150 2.08198 2.11507 2.08590 2.08222 2.08726 2.14960 2.04632 2.07713 2.13373 2.07233 2.06499 2.11462 2.10358 2.10318 2.09895 2.08105 2.07569 2.09113 2.11636 2.15422 2.05543 2.07353 1.84292 1.84282 1.83311 1.97857 1.97469 1.97466 3.16050 3.14079 0.00002 3.14158 -3.14158 -0.00002 -0.00007 3.14155 3.14152 -0.00004 0.00007 -3.14150 -3.14149 0.00013 -0.00011 3.14147 3.14146 -0.00015 -3.14155 0.00000 0.00007 -3.14157 0.00005 -3.14148 -3.14152 0.00013 0.00008 -3.14158 -3.14153 -0.00000 0.00004 -3.14159 3.14157 -0.00005 0.00007 -3.14154 -3.14148 0.00010 0.00006 -3.14152 -3.14147 0.00014 -0.00013 3.14148 3.14144 -0.00013 -3.14151 0.00090 0.00010 -3.14068 0.00001 -3.14153 3.14158 0.00004 0.00009 -3.14157 -3.14145 0.00008 -0.00013 3.14140 3.14153 -0.00012 0.00003 3.14080 -3.14150 -0.00073 -1.05341 1.05188 3.14063 2.08936 -2.08853 0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000701 0.000139 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.165503e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 24 25 25 25 2 6 17 3 18 4 7 5 8 6 19 20 10 16 9 21 10 15 11 12 13 14 22 15 23 24 25 26 27 28 1.3618 1.428 1.0835 1.4312 1.0847 1.4349 1.3965 1.4311 1.3962 1.3618 1.0847 1.0835 1.3953 1.086 1.3955 1.0854 1.4392 1.4228 1.4326 1.0846 1.362 1.4335 1.084 1.3529 1.0849 1.3866 1.2875 1.0874 1.0874 1.0874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 10 4 4 9 8 8 10 7 7 9 10 10 12 11 11 14 13 13 15 9 9 14 24 24 24 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 25 25 25 25 25 25 6 17 17 3 18 18 4 7 7 5 8 8 6 19 19 5 20 20 10 16 16 9 21 21 10 15 15 9 11 11 12 13 13 14 22 22 15 23 23 14 24 24 26 27 28 27 28 28 120.4869 120.1837 119.3295 120.8245 120.7215 118.454 118.6816 121.9118 119.4066 118.719 119.3566 121.9244 120.8176 118.451 120.7314 120.4705 119.3321 120.1974 121.4501 119.2614 119.2885 121.1843 119.5134 119.3023 119.5915 123.1627 117.2458 119.0108 122.2537 118.7355 118.3151 121.159 120.5259 120.5034 120.2608 119.2358 118.9284 119.8134 121.2582 123.4279 117.7686 118.8034 105.5925 105.586 105.0294 113.3646 113.1406 113.1388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 15 24 25 5 -1 181.0906 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 6 6 17 17 2 2 17 17 1 1 18 18 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 19 19 3 3 16 16 4 4 21 21 8 8 15 15 8 8 10 10 7 7 9 9 10 10 12 12 11 11 22 22 13 13 23 23 9 9 9 14 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 25 25 25 25 25 3 18 3 18 5 20 5 20 4 7 4 7 5 8 5 8 10 16 10 16 6 19 6 19 9 21 9 21 1 20 1 20 9 11 9 11 10 15 10 15 7 11 7 11 14 24 14 24 12 13 12 13 14 22 14 22 15 23 15 23 9 24 9 24 26 27 28 26 27 -0.0003 179.9989 -180.0003 -0.0011 -0.0045 179.9979 179.9955 -0.0021 0.0066 -179.9914 -179.9926 0.0093 -0.0081 179.9923 179.99 -0.0096 -179.998 -0.0002 0.0039 -179.9982 0.0035 -179.9937 -179.9969 0.0058 0.0057 -179.9989 -179.9939 0.0015 0.0029 -179.9996 180.0 -0.0025 0.0056 -179.9956 -179.9923 0.0065 0.0039 -179.9965 -179.9916 0.008 -0.0095 179.9916 179.9908 -0.008 -179.994 0.0604 0.0056 -179.94 0.0013 -179.9966 180.0001 0.0022 0.0063 -179.9984 -179.9915 0.0038 -0.0089 179.9882 179.9958 -0.0071 0.0027 179.9478 -179.9943 -0.0492 -60.3706 60.257 179.9304 119.7072 -119.6653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 C-PCM UFF Total charges None Matrix inversion Benzene 2.270600 2.253301 0 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5.310149 3.914760 3.419821 2.125595 2.459188 1.083954 2.178958 3.374549 4.761447 9.186930 7.171066 7.995613 9.521440 5.926334 0.000000 8.478566 7.555594 6.142209 5.844128 7.077151 8.266160 5.310983 4.606044 3.429415 3.915816 3.401660 4.304511 2.186014 1.084938 2.128574 5.929820 9.524920 7.996877 7.179008 9.193638 4.765195 2.502361 0.000000 7.047215 6.474397 5.078730 4.228844 5.140672 6.464567 4.846999 2.832747 2.405233 3.704398 4.165932 5.250523 3.669820 2.358125 1.386592 5.806951 8.130706 7.216505 4.961978 7.237631 2.499470 4.533851 2.599923 0.000000 7.788520 7.390290 6.053122 5.003622 5.647384 7.008026 6.002028 3.651658 3.575068 4.941981 5.453201 6.537789 4.899590 3.522576 2.674001 7.003376 8.861995 8.220002 5.224477 7.642079 2.960268 5.692582 3.488161 1.287531 0.000000 7.644301 7.349775 6.075229 4.941876 5.437705 6.782971 6.161299 3.680750 3.829168 5.214644 5.849619 6.919847 5.410348 4.098849 3.150476 7.186747 8.698661 8.224522 4.930413 7.348630 2.883093 6.242339 4.147139 1.895481 1.087407 0.000000 7.642420 7.347583 6.073169 4.940400 5.436680 6.781653 6.159048 3.679653 3.827719 5.212649 5.847643 6.917648 5.408826 4.097940 3.149684 7.184275 8.696692 8.222057 4.930122 7.347599 2.883051 6.240879 4.146786 1.895403 1.087410 1.817359 0.000000 8.792407 8.314615 6.939164 5.984720 6.706479 8.064111 6.731503 4.603651 4.291938 5.548787 5.813205 6.882060 5.022398 3.589237 3.128149 7.674319 9.871577 9.090015 6.309970 8.720398 4.007854 5.648119 3.220742 1.888479 1.087424 1.815032 1.815015 0.000000 1.1377187 0.4100297 0.3020041 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= 436 436 436 436 436 MxSgAt= 28 MxSgA2= 28. 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. NBasis= 421 RedAO= T EigKep= 1.44D-06 NBF= 421 NBsUse= 414 1.00D-06 EigRej= 5.34D-07 NBFU= 414 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= 436 436 436 436 436 MxSgAt= 28 MxSgA2= 28. 1 0.7651 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) 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. 8667 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=7932776805. 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= 88831 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 10737418240 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 4.29D-14 1.15D-09 XBig12= 3.68D-01 1.21D-01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.29D-14 1.15D-09 XBig12= 3.57D-02 3.03D-02. 81 vectors produced by pass 2 Test12= 4.29D-14 1.15D-09 XBig12= 8.14D-04 4.36D-03. 81 vectors produced by pass 3 Test12= 4.29D-14 1.15D-09 XBig12= 8.42D-06 6.11D-04. 81 vectors produced by pass 4 Test12= 4.29D-14 1.15D-09 XBig12= 1.64D-07 7.92D-05. 81 vectors produced by pass 5 Test12= 4.29D-14 1.15D-09 XBig12= 2.69D-09 6.67D-06. 81 vectors produced by pass 6 Test12= 4.29D-14 1.15D-09 XBig12= 1.58D-11 4.42D-07. 49 vectors produced by pass 7 Test12= 4.29D-14 1.15D-09 XBig12= 1.09D-13 2.31D-08. 6 vectors produced by pass 8 Test12= 4.29D-14 1.15D-09 XBig12= 1.16D-15 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 622 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 335.343 39.599 290.531 0.618 -0.323 126.974 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 C C C C C C C C C C C H C C C H H H H H H H H H C H H H 13 13 13 13 13 13 13 13 13 13 13 1 13 13 13 1 1 1 1 1 1 1 1 1 13 1 1 1 0.00097 -0.00094 0.00170 -0.00260 0.00131 -0.00108 0.00204 0.01005 0.01014 0.02196 -0.00732 0.00097 0.03128 -0.00046 0.39482 0.00109 -0.00008 0.00008 -0.00009 0.00010 -0.00020 0.00146 0.00715 -0.03464 0.25957 -0.00440 -0.00440 -0.00414 1.08659 -1.05650 1.90841 -2.92455 1.46865 -1.21526 2.29464 11.29717 11.40055 24.68314 -8.22885 4.32547 35.16930 -0.51312 443.84871 4.85050 -0.37717 0.37379 -0.39899 0.44887 -0.90894 6.53731 31.97259 -154.82869 291.81082 -19.68101 -19.68869 -18.50447 0.38772 -0.37699 0.68097 -1.04355 0.52405 -0.43363 0.81878 4.03111 4.06800 8.80756 -2.93626 1.54344 12.54928 -0.18310 158.37626 1.73078 -0.13458 0.13338 -0.14237 0.16017 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13 C 13 -0.0057 0.0029 1.0 0.1764 0.9843 -0.0019 0.9843 -0.1764 0.0061 -0.0922 0.0011 0.0911 -12.373 0.15 12.223 -4.415 0.053 4.362 -4.127 0.05 4.077 14 C 13 0.8605 0.5095 0.003 -0.0052 0.003 1.0 -0.5095 0.8605 -0.0052 -0.3828 -0.2505 0.6332 -51.363 -33.611 84.974 -18.328 -11.993 30.321 -17.133 -11.211 28.344 15 C 13 -0.0053 0.0027 1.0 0.9814 -0.192 0.0057 0.1921 0.9814 -0.0017 -0.0011 -7.0E-4 0.0018 -0.601 -0.372 0.973 -0.214 -0.133 0.347 -0.2 -0.124 0.325 16 H 1 0.8448 -0.535 7.0E-4 1.0E-4 0.0015 1.0 0.535 0.8448 -0.0014 -7.0E-4 -3.0E-4 9.0E-4 -0.35 -0.138 0.487 -0.125 -0.049 0.174 -0.117 -0.046 0.163 17 H 1 0.8692 -0.4943 0.0089 -0.0073 0.005 1.0 0.4944 0.8693 -8.0E-4 -5.0E-4 -4.0E-4 0.001 -0.272 -0.24 0.512 -0.097 -0.086 0.183 -0.091 -0.08 0.171 18 H 1 -0.0035 0.0042 1.0 -0.4971 0.8677 -0.0054 0.8677 0.4971 0.001 -0.0012 -6.0E-4 0.0018 -0.64 -0.338 0.978 -0.228 -0.121 0.349 -0.213 -0.113 0.326 19 H 1 0.8848 -0.4659 -0.0035 0.0039 -2.0E-4 1.0 0.4659 0.8848 -0.0016 -4.0E-4 -4.0E-4 8.0E-4 -0.234 -0.217 0.451 -0.084 -0.078 0.161 -0.078 -0.072 0.151 20 H 1 -0.004 0.0037 1.0 -0.4568 0.8896 -0.0051 0.8896 0.4568 0.0019 -0.0077 -0.0018 0.0095 -4.117 -0.977 5.094 -1.469 -0.348 1.818 -1.373 -0.326 1.699 21 H 1 -0.0043 0.0093 0.9999 0.1964 0.9805 -0.0083 0.9805 -0.1964 0.0061 -0.0035 -0.0034 0.0069 -1.892 -1.791 3.683 -0.675 -0.639 1.314 -0.631 -0.597 1.229 22 H 1 -0.0059 0.004 1.0 -0.1294 0.9916 -0.0048 0.9916 0.1294 0.0054 -0.0087 -0.0071 0.0158 -4.635 -3.789 8.425 -1.654 -1.352 3.006 -1.546 -1.264 2.81 23 H 1 0.8561 0.5168 0.0029 -0.0054 0.0035 1.0 -0.5168 0.8561 -0.0058 -0.1198 -0.1169 0.2367 -63.931 -62.385 126.316 -22.812 -22.261 45.073 -21.325 -20.809 42.134 24 H 1 0.8587 0.5124 -0.0041 6.0E-4 0.007 1.0 -0.5124 0.8587 -0.0057 -0.2836 -0.2835 0.5671 -38.061 -38.044 76.106 -13.581 -13.575 27.156 -12.696 -12.69 25.386 25 C 13 0.7448 0.4412 -0.5006 -0.2489 0.8797 0.4051 0.6191 -0.1772 0.7651 -0.0386 -0.0076 0.0462 -20.586 -4.079 24.664 -7.345 -1.455 8.801 -6.867 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0.000088653 -0.004963676 0.008816427 -0.000029908 0.006938589 0.008513988 -0.000057764 -0.006006146 0.008478110 -0.000051544 0.004494795 -0.009364963 0.000086651 0.010813233 0.001997101 0.000057897 0.005392908 -0.008849271 0.000020077 -0.010680264 -0.001426128 -0.000045903 -0.005730274 -0.007597204 -0.000054001 -0.001781300 0.004353298 -0.000015792 -0.000989823 0.000889704 -0.000006192 -0.005442710 -0.005816765 -0.013704875 -0.005564018 -0.005705190 0.013701519 0.014549711 0.006075861 0.000039749 0.019199803 0.006599569 (Enter /opt/software/gaussian/g16/l716.exe) 0.7643 0.7644 0.7644 open 1 1 1 -579.222147871568 -579.222149190518 -0.000001318950 -579.222149250108 -0.000000059591 -579.222149250723 -0.000000000615 -579.222149250780 -0.000000000057 -579.222149250786 -0.000000000006 -579.222149251 6 0.7644 5.767813810258e+02 -3.079260517047e+03 1.055095143318e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 10737418240 LenX= 10737025470 LenY= 10736834933 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. 0.7644 (Enter /opt/software/gaussian/g16/l716.exe) 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 C C C C C C C C C C C H C C C H H H H H H H H H C H H H 13 13 13 13 13 13 13 13 13 13 13 1 13 13 13 1 1 1 1 1 1 1 1 1 13 1 1 1 0.00090 -0.00087 0.00162 -0.00249 0.00124 -0.00101 0.00242 0.01073 0.00860 0.02277 -0.00673 0.00088 0.03171 -0.00262 0.36475 0.00109 -0.00008 0.00008 -0.00008 0.00009 -0.00019 0.00156 0.00735 -0.03459 0.22411 -0.00593 -0.00593 -0.00579 1.00863 -0.97478 1.82586 -2.80406 1.39934 -1.13048 2.72532 12.06814 9.67086 25.60326 -7.56461 3.95525 35.64408 -2.94904 410.04751 4.88584 -0.34950 0.34278 -0.36683 0.41813 -0.86977 6.97020 32.85954 -154.62458 251.94314 -26.49500 -26.51518 -25.86592 0.35990 -0.34783 0.65151 -1.00056 0.49932 -0.40338 0.97246 4.30621 3.45080 9.13588 -2.69924 1.41133 12.71869 -1.05229 146.31515 1.74339 -0.12471 0.12231 -0.13089 0.14920 -0.31036 2.48714 11.72510 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0582 -0.1220 0.0014 0.1352 -76.4594 -77.0450 -97.2797 0.6775 0.0829 -0.0752 7.1353 6.5497 -13.6850 0.6775 0.0829 -0.0752 -98.6206 271.1121 -2.4534 -32.7718 91.4805 -0.5434 -43.0318 125.6593 -0.3329 -0.1657 -2327.3480 -2886.6871 -122.5420 -330.2486 -1.9060 -336.2662 2.7200 -4.2538 5.0947 -854.1600 -523.8238 -613.1422 1.2071 -0.8443 -149.9341 0 -579.2221493 0.764356 0. 0.750146 8.934E-9 2.712E-6 5.3049162,4.8695546,-10.1744707,0.5037142,0.0616471,-0.0558743 C01[X(C15H13)] -0.0228907 -0.0479987 0.0005352 -0.000001640 0.000004235 0.000000816 -0.000004315 0.000002616 -0.000001020 -0.000001801 0.000000779 0.000001051 -0.000000608 0.000001527 -0.000001728 -0.000000272 0.000001252 0.000001039 -0.000000217 0.000004076 0.000000247 -0.000002631 -0.000000044 0.000000575 0.000000853 -0.000001074 0.000000354 -0.000000433 0.000001699 -0.000001388 -0.000000367 -0.000002808 0.000001324 -0.000000992 -0.000001759 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AuxInfo=1/0/N:25,1,6,13,2,5,11,14,7,8,3,4,10,9,15,24/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:28nC3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHH2CHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s7;s1;s2;s5;s6;s8;s13;s14;s15;s24;s25;s25;s25;/rC:-2.3375,-4.1468,.0082;-.9758,-4.1377,.0137;-.2506,-2.9038,.0117;-.987,-1.6723,.0038;-2.4171,-1.7262,-.0018;-3.0702,-2.9211,.0003;1.1454,-2.8679,.0171;-.2938,-.4603,.0019;1.1012,-.4258,.0074;1.8427,-1.6593,.0151;3.2741,-1.6024,.0204;3.8261,-2.5361,.0262;3.9321,-.4098,.0184;3.2021,.8239,.0109;1.8498,.7842,.0058;1.7004,-3.8014,.023;-2.876,-5.087,.0098;-.4154,-5.0664,.0198;-2.9694,-.7926,-.0079;-4.1533,-2.9502,-.0041;-.8483,.4728,-.004;5.0157,-.3838,.0225;3.7376,1.7675,.0096;1.1463,1.979,-.0003;.5144,3.1008,-.0048;-.0799,3.0979,-.9155;-.086,3.1015,.9019;1.2909,3.862,-.0037; Gaussian 16 GINC-NODE008 QSB14101 Anthracene 1-CH abs by methyl radical ES64L-G16RevC.01 UM062X 6-311++G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/6-311++G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:25,1,6,13,2,5,11,14,7,8,3,4,10,9,15,24/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:28nC3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHH2CHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s7;s1;s2;s5;s6;s8;s13;s14;s15;s24;s25;s25;s25;/rC:-2.3375,-4.1468,.0082;-.9758,-4.1377,.0137;-.2506,-2.9038,.0117;-.987,-1.6723,.0038;-2.4171,-1.7262,-.0018;-3.0702,-2.9211,.0003;1.1454,-2.8679,.0171;-.2938,-.4603,.0019;1.1012,-.4258,.0074;1.8427,-1.6593,.0151;3.2741,-1.6024,.0204;3.8261,-2.5361,.0262;3.9321,-.4098,.0184;3.2021,.8239,.0109;1.8498,.7842,.0058;1.7004,-3.8014,.023;-2.876,-5.087,.0098;-.4154,-5.0664,.0198;-2.9694,-.7926,-.0079;-4.1533,-2.9502,-.0041;-.8483,.4728,-.004;5.0157,-.3838,.0225;3.7376,1.7675,.0096;1.1463,1.979,-.0003;.5144,3.1008,-.0048;-.0799,3.0979,-.9155;-.086,3.1015,.9019;1.291,3.862,-.0037; Anthracene 1-CH abs by methyl radical Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 12 12 12 12 12 12 12 12 12 12 12 1 12 12 12 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 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 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16/l101.exe) Structure from the checkpoint file: "1-anth_Me-rad_g1ts.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 24 25 25 25 2 6 17 3 18 4 7 5 8 6 19 20 10 16 9 21 10 15 11 12 13 14 22 15 23 24 25 26 27 28 1.3618 1.428 1.0835 1.4312 1.0847 1.4349 1.3965 1.4311 1.3962 1.3618 1.0847 1.0835 1.3953 1.086 1.3955 1.0854 1.4392 1.4228 1.4326 1.0846 1.362 1.4335 1.084 1.3529 1.0849 1.3866 1.2875 1.0874 1.0874 1.0874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 10 4 4 9 8 8 10 7 7 9 10 10 12 11 11 14 13 13 15 9 9 14 24 24 24 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 25 25 25 25 25 25 6 17 17 3 18 18 4 7 7 5 8 8 6 19 19 5 20 20 10 16 16 9 21 21 10 15 15 9 11 11 12 13 13 14 22 22 15 23 23 14 24 24 26 27 28 27 28 28 120.4869 120.1837 119.3295 120.8245 120.7215 118.454 118.6816 121.9118 119.4066 118.719 119.3566 121.9244 120.8176 118.451 120.7314 120.4705 119.3321 120.1974 121.4501 119.2614 119.2885 121.1843 119.5134 119.3023 119.5915 123.1627 117.2458 119.0108 122.2537 118.7355 118.3151 121.159 120.5259 120.5034 120.2608 119.2358 118.9284 119.8134 121.2582 123.4279 117.7686 118.8034 105.5925 105.586 105.0294 113.3646 113.1406 113.1388 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 15 15 24 24 25 25 5 5 -1 -2 181.0906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9478 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 6 6 17 17 2 2 17 17 1 1 18 18 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 19 19 3 3 16 16 4 4 21 21 8 8 15 15 8 8 10 10 7 7 9 9 10 10 12 12 11 11 22 22 13 13 23 23 9 9 9 14 14 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 25 25 25 25 25 25 3 18 3 18 5 20 5 20 4 7 4 7 5 8 5 8 10 16 10 16 6 19 6 19 9 21 9 21 1 20 1 20 9 11 9 11 10 15 10 15 7 11 7 11 14 24 14 24 12 13 12 13 14 22 14 22 15 23 15 23 9 24 9 24 26 27 28 26 27 28 -0.0003 179.9989 179.9997 -0.0011 -0.0045 179.9979 179.9955 -0.0021 0.0066 -179.9914 -179.9926 0.0093 -0.0081 179.9923 179.99 -0.0096 -179.998 -0.0002 0.0039 -179.9982 0.0035 -179.9937 -179.9969 0.0058 0.0057 -179.9989 -179.9939 0.0015 0.0029 -179.9996 -180.0 -0.0025 0.0056 -179.9956 -179.9923 0.0065 0.0039 -179.9965 -179.9916 0.008 -0.0095 179.9916 179.9908 -0.008 -179.994 0.0604 0.0056 -179.94 0.0013 -179.9966 -179.9999 0.0022 0.0063 -179.9984 -179.9915 0.0038 -0.0089 179.9882 179.9958 -0.0071 0.0027 179.9478 -179.9943 -0.0492 -60.3706 60.257 179.9304 119.7072 -119.6653 0.0081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.04311 0.00023 0.00424 0.01261 0.01305 0.01422 0.01465 0.01641 0.01688 0.01844 0.01928 0.01996 0.02118 0.02164 0.02175 0.02253 0.02303 0.02307 0.02334 0.02402 0.02461 0.02641 0.02701 0.02760 0.02870 0.05037 0.05152 0.05830 0.08891 0.08925 0.10160 0.10668 0.10792 0.11222 0.11448 0.11550 0.11737 0.12053 0.12168 0.12289 0.15727 0.17186 0.17340 0.17898 0.18086 0.18912 0.19316 0.19666 0.20019 0.20080 0.22903 0.26185 0.29888 0.35231 0.35594 0.35619 0.35624 0.35726 0.35890 0.36000 0.36160 0.36235 0.36309 0.36405 0.36565 0.36755 0.36847 0.37175 0.39060 0.40798 0.41732 0.42478 0.47130 0.50013 0.51929 0.52163 0.53385 0.53598 R26 R27 A45 A44 A43 1 0.75847 -0.61485 0.09255 0.08441 0.08421 A47 A48 A46 A40 A37 Angle between quadratic step and forces= 78.38 degrees. 1 2 0.00013699 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.57343 2.69855 2.04751 2.70460 2.04978 2.71154 2.63905 2.70442 2.63841 2.57340 2.04976 2.04748 2.63680 2.05217 2.63710 2.05118 2.71977 2.68863 2.70725 2.04958 2.57390 2.70900 2.04838 2.55667 2.05024 2.62028 2.43308 2.05490 2.05491 2.05493 2.10289 2.09760 2.08269 2.10878 2.10699 2.06741 2.07138 2.12776 2.08404 2.07204 2.08317 2.12798 2.10867 2.06736 2.10716 2.10261 2.08274 2.09784 2.11970 2.08150 2.08198 2.11507 2.08590 2.08222 2.08727 2.14959 2.04633 2.07713 2.13373 2.07232 2.06499 2.11462 2.10357 2.10318 2.09895 2.08106 2.07569 2.09114 2.11635 2.15422 2.05545 2.07351 1.84294 1.84282 1.83311 1.97859 1.97468 1.97464 3.16063 3.14068 -0.00001 3.14157 3.14159 -0.00002 -0.00008 3.14156 3.14151 -0.00004 0.00012 -3.14144 -3.14146 0.00016 -0.00014 3.14146 3.14142 -0.00017 -3.14156 -0.00000 0.00007 -3.14156 0.00006 -3.14148 -3.14154 0.00010 0.00010 -3.14157 -3.14149 0.00003 0.00005 -3.14159 -3.14159 -0.00004 0.00010 -3.14152 -3.14146 0.00011 0.00007 -3.14153 -3.14145 0.00014 -0.00017 3.14145 3.14143 -0.00014 -3.14149 0.00105 0.00010 -3.14055 0.00002 -3.14153 -3.14159 0.00004 0.00011 -3.14156 -3.14144 0.00007 -0.00015 3.14139 3.14152 -0.00012 0.00005 3.14068 -3.14149 -0.00086 -1.05367 1.05168 3.14038 2.08928 -2.08855 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -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 -0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00011 0.00009 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00004 -0.00005 -0.00003 -0.00004 0.00003 0.00001 0.00004 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00000 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00015 0.00000 -0.00013 -0.00002 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00012 -0.00001 0.00013 0.00031 0.00025 0.00030 0.00013 0.00008 0.00013 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -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 -0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00011 0.00009 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00004 -0.00005 -0.00003 -0.00004 0.00003 0.00001 0.00004 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00000 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00015 0.00000 -0.00013 -0.00002 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00012 -0.00001 0.00013 0.00031 0.00025 0.00030 0.00013 0.00008 0.00013 2.57343 2.69855 2.04752 2.70460 2.04978 2.71154 2.63905 2.70442 2.63841 2.57339 2.04977 2.04748 2.63680 2.05217 2.63710 2.05118 2.71977 2.68863 2.70725 2.04959 2.57390 2.70900 2.04838 2.55667 2.05024 2.62027 2.43307 2.05492 2.05493 2.05495 2.10289 2.09760 2.08269 2.10878 2.10699 2.06741 2.07138 2.12776 2.08404 2.07204 2.08317 2.12798 2.10867 2.06736 2.10716 2.10261 2.08273 2.09784 2.11971 2.08150 2.08198 2.11507 2.08590 2.08222 2.08726 2.14960 2.04632 2.07713 2.13373 2.07233 2.06499 2.11462 2.10358 2.10318 2.09895 2.08105 2.07569 2.09113 2.11636 2.15422 2.05543 2.07353 1.84293 1.84282 1.83311 1.97857 1.97468 1.97466 3.16052 3.14077 0.00002 3.14158 -3.14158 -0.00002 -0.00007 3.14155 3.14152 -0.00004 0.00007 -3.14150 -3.14149 0.00013 -0.00011 3.14147 3.14146 -0.00015 -3.14155 -0.00000 0.00007 -3.14157 0.00005 -3.14148 -3.14152 0.00012 0.00008 -3.14158 -3.14153 -0.00000 0.00004 -3.14159 3.14157 -0.00005 0.00007 -3.14154 -3.14148 0.00010 0.00006 -3.14152 -3.14147 0.00014 -0.00013 3.14148 3.14144 -0.00013 -3.14151 0.00090 0.00010 -3.14068 0.00001 -3.14154 3.14158 0.00004 0.00009 -3.14157 -3.14145 0.00007 -0.00013 3.14141 3.14153 -0.00012 0.00003 3.14080 -3.14150 -0.00073 -1.05336 1.05194 3.14068 2.08942 -2.08847 0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000726 0.000137 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.318741e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 24 25 25 25 2 6 17 3 18 4 7 5 8 6 19 20 10 16 9 21 10 15 11 12 13 14 22 15 23 24 25 26 27 28 1.3618 1.428 1.0835 1.4312 1.0847 1.4349 1.3965 1.4311 1.3962 1.3618 1.0847 1.0835 1.3953 1.086 1.3955 1.0854 1.4392 1.4228 1.4326 1.0846 1.362 1.4335 1.084 1.3529 1.0849 1.3866 1.2875 1.0874 1.0874 1.0874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 10 4 4 9 8 8 10 7 7 9 10 10 12 11 11 14 13 13 15 9 9 14 24 24 24 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 25 25 25 25 25 25 6 17 17 3 18 18 4 7 7 5 8 8 6 19 19 5 20 20 10 16 16 9 21 21 10 15 15 9 11 11 12 13 13 14 22 22 15 23 23 14 24 24 26 27 28 27 28 28 120.4869 120.1837 119.3295 120.8245 120.7215 118.454 118.6816 121.9118 119.4066 118.719 119.3566 121.9244 120.8176 118.451 120.7314 120.4705 119.3321 120.1974 121.4501 119.2614 119.2885 121.1843 119.5134 119.3023 119.5915 123.1627 117.2458 119.0108 122.2537 118.7355 118.3151 121.159 120.5259 120.5034 120.2608 119.2358 118.9284 119.8134 121.2582 123.4279 117.7686 118.8034 105.5925 105.586 105.0294 113.3646 113.1406 113.1388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 15 24 25 5 -1 181.0906 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 6 6 17 17 2 2 17 17 1 1 18 18 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 19 19 3 3 16 16 4 4 21 21 8 8 15 15 8 8 10 10 7 7 9 9 10 10 12 12 11 11 22 22 13 13 23 23 9 9 9 14 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 25 25 25 25 25 3 18 3 18 5 20 5 20 4 7 4 7 5 8 5 8 10 16 10 16 6 19 6 19 9 21 9 21 1 20 1 20 9 11 9 11 10 15 10 15 7 11 7 11 14 24 14 24 12 13 12 13 14 22 14 22 15 23 15 23 9 24 9 24 26 27 28 26 27 -0.0003 179.9989 -180.0003 -0.0011 -0.0045 179.9979 179.9955 -0.0021 0.0066 -179.9914 -179.9926 0.0093 -0.0081 179.9923 179.99 -0.0096 -179.998 -0.0002 0.0039 -179.9982 0.0035 -179.9937 -179.9969 0.0058 0.0057 -179.9989 -179.9939 0.0015 0.0029 -179.9996 180.0 -0.0025 0.0056 -179.9956 -179.9923 0.0065 0.0039 -179.9965 -179.9916 0.008 -0.0095 179.9916 179.9908 -0.008 -179.994 0.0604 0.0056 -179.94 0.0013 -179.9966 180.0001 0.0022 0.0063 -179.9984 -179.9915 0.0038 -0.0089 179.9882 179.9958 -0.0071 0.0027 179.9478 -179.9943 -0.0492 -60.3706 60.257 179.9304 119.7072 -119.6653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 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 C-PCM UFF Total charges None Matrix inversion Benzene 2.270600 2.253301 0.000000 1.361799 0.000000 2.429045 1.431212 0.000000 2.819091 2.465464 1.434887 0.000000 2.421961 2.809458 2.465861 1.431119 0.000000 1.428010 2.422173 2.819654 2.428867 1.361782 0.000000 3.710328 2.472196 1.396525 2.444789 3.741050 4.216001 0.000000 4.215092 3.740098 2.443874 1.396186 2.471971 3.709963 2.805060 0.000000 5.066668 4.253507 2.822778 2.431960 3.750950 4.860825 2.442589 1.395491 0.000000 4.864339 3.753137 2.435294 2.829716 4.260315 5.072354 1.395336 2.449978 1.439239 0.000000 6.161556 4.948665 3.757338 4.261743 5.692619 6.479977 2.476475 3.746369 2.471102 1.432613 0.000000 6.370595 5.061898 4.093262 4.890005 6.295523 6.907054 2.701110 4.613348 3.446532 2.168576 1.084593 0.000000 7.298839 6.163109 4.869794 5.078516 6.484226 7.439017 3.715870 4.226258 2.830938 2.434504 1.362049 2.128898 0.000000 7.442826 6.486307 5.081053 4.876438 6.170784 7.305299 4.226072 3.724378 2.444479 2.830970 2.427429 3.417464 1.433542 0.000000 6.469000 5.675242 4.244128 3.752514 4.950558 6.159171 3.719406 2.478671 1.422763 2.443474 2.779358 3.863944 2.400371 1.352930 0.000000 4.052660 2.697193 2.147598 3.428606 4.610907 4.851155 1.085961 3.891019 3.428411 2.146822 2.704096 2.473774 4.059942 4.862988 4.587998 0.000000 1.083495 2.124181 3.414548 3.902422 3.392052 2.174615 4.593071 5.298504 6.127449 5.832257 7.068716 7.171135 8.259914 8.478363 7.536829 4.753543 0.000000 2.130798 1.084696 2.168929 3.441978 3.894148 3.413300 2.696222 4.607756 4.882221 4.087485 5.060838 4.938906 6.370602 6.912499 6.273804 2.465134 2.460690 0.000000 3.413201 3.894138 3.442217 2.168805 1.084687 2.130878 4.608582 2.696117 4.087119 4.889516 6.295878 7.015601 6.912121 6.379728 5.070579 5.555167 4.295431 4.978821 0.000000 2.174630 3.392210 3.902965 3.414465 2.124297 1.083479 5.299393 4.592928 5.829472 6.133376 7.548761 7.990141 8.475095 8.267172 7.069823 5.915271 2.489505 4.295416 2.461045 0.000000 4.853729 4.612288 3.429105 2.149566 2.701212 4.056537 3.890493 1.085436 2.146677 3.433305 4.615396 5.559144 4.861259 4.065653 2.716024 4.976453 5.918051 5.556165 2.469867 4.758129 0.000000 8.260180 7.070335 5.838220 6.139471 7.553092 8.474708 4.598922 5.310149 3.914760 3.419821 2.125595 2.459188 1.083954 2.178958 3.374549 4.761447 9.186930 7.171066 7.995613 9.521440 5.926334 0.000000 8.478566 7.555594 6.142209 5.844128 7.077151 8.266160 5.310983 4.606044 3.429415 3.915816 3.401660 4.304511 2.186014 1.084938 2.128574 5.929820 9.524920 7.996877 7.179008 9.193638 4.765195 2.502361 0.000000 7.047215 6.474397 5.078730 4.228844 5.140672 6.464567 4.846999 2.832747 2.405233 3.704398 4.165932 5.250523 3.669820 2.358125 1.386592 5.806951 8.130706 7.216505 4.961978 7.237631 2.499470 4.533851 2.599923 0.000000 7.788520 7.390290 6.053122 5.003622 5.647384 7.008026 6.002028 3.651658 3.575068 4.941981 5.453201 6.537789 4.899590 3.522576 2.674001 7.003376 8.861995 8.220002 5.224477 7.642079 2.960268 5.692582 3.488161 1.287531 0.000000 7.644301 7.349775 6.075229 4.941876 5.437705 6.782971 6.161299 3.680750 3.829168 5.214644 5.849619 6.919847 5.410348 4.098849 3.150476 7.186747 8.698661 8.224522 4.930413 7.348630 2.883093 6.242339 4.147139 1.895481 1.087407 0.000000 7.642420 7.347583 6.073169 4.940400 5.436680 6.781653 6.159048 3.679653 3.827719 5.212649 5.847643 6.917648 5.408826 4.097940 3.149684 7.184275 8.696692 8.222057 4.930122 7.347599 2.883051 6.240879 4.146786 1.895403 1.087410 1.817359 0.000000 8.792407 8.314615 6.939164 5.984720 6.706479 8.064111 6.731503 4.603651 4.291938 5.548787 5.813205 6.882060 5.022398 3.589237 3.128149 7.674319 9.871577 9.090015 6.309970 8.720398 4.007854 5.648119 3.220742 1.888479 1.087424 1.815032 1.815015 0.000000 1.1377187 0.4100297 0.3020041 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. NBasis= 421 RedAO= T EigKep= 1.44D-06 NBF= 421 NBsUse= 414 1.00D-06 EigRej= 5.34D-07 NBFU= 414 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= 436 436 436 436 436 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -579.222149250790 -579.222149251 1 0.7644 5.767813809627e+02 -3.079260513309e+03 1.055095139643e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 10737418240 LenX= 10737025470 LenY= 10736834933 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. 0.7644 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) 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. 8667 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=7932776805. 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= 88831 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 10737418240 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.29D-14 1.15D-09 XBig12= 5.02D+02 9.39D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.29D-14 1.15D-09 XBig12= 5.28D+01 1.13D+00. 84 vectors produced by pass 2 Test12= 4.29D-14 1.15D-09 XBig12= 1.21D+00 1.72D-01. 84 vectors produced by pass 3 Test12= 4.29D-14 1.15D-09 XBig12= 1.20D-02 1.36D-02. 84 vectors produced by pass 4 Test12= 4.29D-14 1.15D-09 XBig12= 9.29D-05 1.72D-03. 84 vectors produced by pass 5 Test12= 4.29D-14 1.15D-09 XBig12= 1.19D-06 1.50D-04. 84 vectors produced by pass 6 Test12= 4.29D-14 1.15D-09 XBig12= 9.87D-09 1.06D-05. 49 vectors produced by pass 7 Test12= 4.29D-14 1.15D-09 XBig12= 6.82D-11 6.45D-07. 5 vectors produced by pass 8 Test12= 4.29D-14 1.15D-09 XBig12= 4.71D-13 3.96D-08. 2 vectors produced by pass 9 Test12= 4.29D-14 1.15D-09 XBig12= 3.64D-15 5.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 644 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.332 50.701 281.497 0.603 -0.422 109.767 334.922 42.122 289.634 0.652 -0.443 127.126 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 C C C C C C C C C C C H C C C H H H H H H H H H C H H H 13 13 13 13 13 13 13 13 13 13 13 1 13 13 13 1 1 1 1 1 1 1 1 1 13 1 1 1 0.00090 -0.00087 0.00162 -0.00249 0.00124 -0.00101 0.00242 0.01073 0.00860 0.02277 -0.00673 0.00088 0.03171 -0.00262 0.36475 0.00109 -0.00008 0.00008 -0.00008 0.00009 -0.00019 0.00156 0.00735 -0.03459 0.22411 -0.00593 -0.00593 -0.00579 1.00864 -0.97480 1.82588 -2.80408 1.39935 -1.13050 2.72530 12.06817 9.67088 25.60327 -7.56461 3.95525 35.64407 -2.94902 410.04737 4.88585 -0.34950 0.34279 -0.36683 0.41814 -0.86979 6.97019 32.85952 -154.62461 251.94331 -26.49503 -26.51525 -25.86602 0.35991 -0.34783 0.65152 -1.00057 0.49932 -0.40339 0.97245 4.30622 3.45081 9.13588 -2.69924 1.41133 12.71869 -1.05228 146.31510 1.74339 -0.12471 0.12232 -0.13090 0.14920 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