Gaussian 09 GINC-KIMIK6008 EGARCIA opt freq EM64L-G09RevD.01 19-Oct-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP Gen FOpt #p opt=(maxstep=17) freq=noraman b3lyp gen scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=512) 168.14979999999997 1 1 AuxInfo=1/0/N:12,22,26,30,5,6,11,4,1,19,16,20,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.2,8.3,9.3,10.3,12.3,13.3,14.3/rA:31nC3C3C3C3C3C3HHHHC2CHHHCHHC3C3HCHHHCHHHC3H/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s3;;s12;s12;s12;s2;s16;s16;s16;s19;s19;s20;s22;s22;s22;s20;s26;s26;s26;s11s12;s30;/rC:1.7844,1.8229,-.4733;.9961,.6645,-.4337;1.5149,-.5133,.122;2.8307,-.5426,.6033;3.6247,.6101,.5428;3.1003,1.7939,.0078;1.3811,2.7303,-.872;3.2288,-1.4453,1.0174;4.6309,.5866,.9061;3.7043,2.6762,-.0329;.6299,-1.7717,.1979;-.8361,-3.4312,-.9702;-.9206,-4.496,-.9074;-1.8129,-2.999,-1.0331;-.2732,-3.1688,-1.8415;-.467,.7113,-.9121;-.607,.0026,-1.7013;-.6937,1.6937,-1.2704;-1.402,.3644,.2614;-2.6486,.8935,.3137;-1.0675,-.2944,1.0353;-3.5837,.5465,1.4871;-4.2436,1.3682,1.6722;-4.1569,-.3229,1.2413;-3.0003,.3533,2.363;-3.1301,1.8416,-.8002;-2.8849,2.8503,-.5407;-2.6497,1.5834,-1.7208;-4.1901,1.7499,-.9132;-.1188,-2.8984,.2841;-.2129,-3.4171,1.2152; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-165254.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p opt=(maxstep=17) freq=noraman b3lyp gen scrf=(solvent=dichlorometha 1/8=17,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,25=1,30=1,70=2201,71=1,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/8=17,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/8=17,14=-1,18=20,19=15,26=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 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 12 12 12 12 12 1 1 1 1 12 12 1 1 1 12 1 1 12 12 1 12 1 1 1 12 1 1 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 0 0 0 0 0 0 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 0 1 1 1 0 1 1 1 0 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 /mnt/data/applications/G09/g09/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 R31 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 12 12 16 16 16 19 19 20 20 22 22 22 26 26 26 30 2 6 7 3 16 4 11 5 8 6 9 10 30 13 14 15 30 17 18 19 20 21 22 26 23 24 25 27 28 29 31 1.4018 1.4014 1.07 1.4018 1.54 1.4014 1.5403 1.401 1.07 1.401 1.07 1.07 1.3555 1.07 1.07 1.07 1.54 1.07 1.07 1.54 1.3552 1.07 1.54 1.54 1.07 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 13 14 14 15 2 2 2 17 17 18 16 16 20 19 19 22 20 20 20 23 23 24 20 20 20 27 27 28 11 11 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 20 20 20 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 6 7 7 3 16 16 4 11 11 5 8 8 6 9 9 5 10 10 14 15 30 15 30 30 17 18 19 18 19 19 20 21 21 22 26 26 23 24 25 24 25 25 27 28 29 28 29 29 12 31 31 120.0794 119.9602 119.9603 119.8321 120.0196 120.0195 120.0794 119.5589 120.3617 120.0073 119.9964 119.9963 119.9703 120.0148 120.0148 120.0073 119.9964 119.9963 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 120.0 120.0 120.0 120.0 120.0 120.0 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 119.5437 120.4562 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 3 3 11 11 30 30 17 17 -1 -2 181.668 estimate D2E/DX2|estimate D2E/DX2 179.5666 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 6 6 7 7 2 2 7 7 1 1 16 16 1 1 1 3 3 3 2 2 11 11 2 2 4 4 3 3 8 8 4 4 9 9 13 13 14 14 15 15 2 2 17 17 18 18 16 16 21 21 19 19 19 26 26 26 19 19 19 22 22 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 6 6 6 6 3 3 3 3 16 16 16 16 16 16 4 4 4 4 30 30 30 30 5 5 5 5 6 6 6 6 30 30 30 30 30 30 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 26 26 26 26 26 26 3 16 3 16 5 10 5 10 4 11 4 11 17 18 19 17 18 19 5 8 5 8 12 31 12 31 6 9 6 9 1 10 1 10 11 31 11 31 11 31 20 21 20 21 20 21 22 26 22 26 23 24 25 23 24 25 27 28 29 27 28 29 1.7484 177.6244 -178.2853 -2.4094 -0.7009 179.3324 179.3328 -0.6339 -1.7484 178.3118 -177.6244 2.4358 122.0659 2.0659 -117.9341 -62.0659 177.9341 57.9341 0.7009 -179.3324 -179.3597 0.6069 52.0951 -128.7243 -127.8979 51.2827 0.3506 -179.7161 -179.616 0.3172 -0.3506 179.616 179.7161 -0.3172 149.9698 -30.0 -90.0302 90.0 29.9698 -150.0 150.0 -30.0 -90.0 90.0 30.0 -150.0 -179.9999 0.0001 0.0001 -179.9999 150.0 -90.0 30.0 -30.0 90.0 -150.0 -90.0 30.0 150.0 90.0 -150.0 -30.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1.70e-01 1.00e-07 1.00e-06 156 186 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= 230 RedAO= T EigKep= 3.91D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Berny optimization. local minimum Step number 21 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00219 0.00257 0.00309 0.00450 0.01170 0.01274 0.01443 0.01652 0.01664 0.01807 0.02004 0.02069 0.02072 0.02078 0.02082 0.02114 0.02260 0.02969 0.04970 0.05470 0.05970 0.06624 0.06708 0.06911 0.07026 0.07116 0.07334 0.08954 0.09182 0.11935 0.13003 0.14822 0.15781 0.15964 0.15979 0.15990 0.16000 0.16017 0.16024 0.16032 0.16062 0.16119 0.16210 0.16258 0.16495 0.17153 0.19270 0.21768 0.22403 0.23204 0.23788 0.24495 0.25069 0.26143 0.27683 0.27803 0.28473 0.28553 0.29113 0.32388 0.35180 0.36930 0.37008 0.37164 0.37196 0.37224 0.37226 0.37229 0.37230 0.37230 0.37233 0.37234 0.37252 0.37270 0.37296 0.37429 0.37608 0.38412 0.41641 0.43482 0.44880 0.45175 0.45761 0.48748 0.55197 0.64540 -5.91629993e-10 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 R31 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 A51 A52 A53 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 2.62950 2.64067 2.05038 2.73789 2.84843 2.72309 2.56425 2.59559 2.04928 2.66759 2.04869 2.05245 2.43812 2.06852 2.06863 2.06203 2.86179 2.06882 2.06418 2.86817 2.53804 2.05907 2.85276 2.84921 2.07606 2.07519 2.06782 2.07582 2.06491 2.07408 2.06601 2.11204 2.08462 2.08653 2.04622 2.11330 2.12230 2.10729 2.10373 2.07217 2.09100 2.06925 2.12293 2.07844 2.10794 2.09680 2.13130 2.07459 2.07729 1.88763 1.91023 1.90197 1.90964 1.90024 1.95297 1.92762 1.90431 1.88794 1.87614 1.91788 1.95026 2.21995 1.99283 2.06942 2.10224 2.18396 1.99697 1.92793 1.93157 1.96013 1.85853 1.89073 1.89149 1.92071 1.98836 1.92573 1.88191 1.85839 1.88360 2.18977 2.03834 2.05506 3.14653 3.14221 0.01290 3.09911 -3.13255 -0.04635 -0.01319 3.12593 3.13227 -0.01180 -0.00420 3.13529 -3.09009 0.04939 2.61837 0.55977 -1.56529 -0.58104 -2.63965 1.51848 -0.00480 3.13920 3.13887 -0.00032 1.57339 -1.56542 -1.57109 1.57328 0.00506 -3.13634 -3.13902 0.00276 0.00371 -3.13541 -3.13807 0.00600 2.11491 -1.03248 -2.11301 1.02279 0.00000 3.13580 1.78819 -1.30464 -2.38939 0.80096 -0.30831 2.88204 -3.12497 0.01042 -0.03403 3.10137 2.12169 -2.10762 0.00881 -1.01434 1.03954 -3.12722 -2.00586 0.10992 2.23162 1.12987 -3.03754 -0.91584 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 0.00003 -0.00003 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00006 0.00012 0.00006 0.00012 0.00006 0.00012 0.00008 -0.00002 0.00002 -0.00009 -0.00003 -0.00003 -0.00003 0.00007 0.00007 0.00007 -0.00006 -0.00006 -0.00006 -0.00016 -0.00016 -0.00016 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00010 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00004 -0.00004 -0.00006 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00006 0.00001 0.00008 0.00004 -0.00004 -0.00005 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00004 -0.00004 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 0.00001 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 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00012 -0.00013 -0.00013 -0.00012 -0.00012 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00007 -0.00004 -0.00007 -0.00006 -0.00008 0.00006 0.00010 0.00006 0.00010 0.00006 0.00010 0.00014 -0.00001 0.00011 -0.00005 -0.00007 -0.00008 -0.00006 0.00007 0.00006 0.00008 -0.00006 -0.00005 -0.00005 -0.00021 -0.00020 -0.00020 2.62949 2.64068 2.05038 2.73789 2.84843 2.72309 2.56424 2.59559 2.04928 2.66758 2.04869 2.05245 2.43812 2.06852 2.06864 2.06203 2.86179 2.06882 2.06418 2.86818 2.53804 2.05907 2.85276 2.84921 2.07606 2.07519 2.06782 2.07582 2.06491 2.07409 2.06601 2.11203 2.08463 2.08652 2.04621 2.11332 2.12228 2.10729 2.10373 2.07216 2.09100 2.06926 2.12293 2.07844 2.10795 2.09680 2.13131 2.07459 2.07728 1.88763 1.91024 1.90198 1.90963 1.90024 1.95297 1.92762 1.90432 1.88793 1.87614 1.91788 1.95026 2.21995 1.99283 2.06942 2.10225 2.18396 1.99696 1.92792 1.93157 1.96013 1.85853 1.89072 1.89150 1.92071 1.98836 1.92571 1.88192 1.85838 1.88360 2.18976 2.03834 2.05507 3.14657 3.14220 0.01289 3.09910 -3.13255 -0.04635 -0.01318 3.12594 3.13227 -0.01179 -0.00419 3.13530 -3.09010 0.04939 2.61825 0.55964 -1.56542 -0.58116 -2.63977 1.51836 -0.00480 3.13920 3.13887 -0.00032 1.57337 -1.56545 -1.57111 1.57326 0.00505 -3.13635 -3.13902 0.00277 0.00371 -3.13541 -3.13807 0.00600 2.11486 -1.03255 -2.11305 1.02272 -0.00006 3.13571 1.78825 -1.30454 -2.38933 0.80106 -0.30826 2.88213 -3.12483 0.01041 -0.03393 3.10132 2.12162 -2.10770 0.00875 -1.01428 1.03960 -3.12714 -2.00592 0.10987 2.23156 1.12966 -3.03774 -0.91604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000418 0.000120 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.806690e-09 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 R31 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 12 12 16 16 16 19 19 20 20 22 22 22 26 26 26 30 2 6 7 3 16 4 11 5 8 6 9 10 30 13 14 15 30 17 18 19 20 21 22 26 23 24 25 27 28 29 31 1.3915 1.3974 1.085 1.4488 1.5073 1.441 1.3569 1.3735 1.0844 1.4116 1.0841 1.0861 1.2902 1.0946 1.0947 1.0912 1.5144 1.0948 1.0923 1.5178 1.3431 1.0896 1.5096 1.5077 1.0986 1.0981 1.0942 1.0985 1.0927 1.0976 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 13 14 14 15 2 2 2 17 17 18 16 16 20 19 19 22 20 20 20 23 23 24 20 20 20 27 27 28 11 11 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 20 20 20 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 6 7 7 3 16 16 4 11 11 5 8 8 6 9 9 5 10 10 14 15 30 15 30 30 17 18 19 18 19 19 20 21 21 22 26 26 23 24 25 24 25 25 27 28 29 28 29 29 12 31 31 121.0107 119.4398 119.5492 117.2395 121.0832 121.5987 120.7386 120.5347 118.7266 119.8057 118.5593 121.6349 119.0859 120.7761 120.138 122.1148 118.8651 119.02 108.1531 109.4481 108.9749 109.4144 108.8759 111.8969 110.4445 109.1087 108.1713 107.4951 109.8864 111.7417 127.1937 114.1808 118.5691 120.4495 125.1315 114.4182 110.4621 110.6707 112.307 106.4862 108.3306 108.3746 110.0485 113.9246 110.3359 107.8258 106.4777 107.9222 125.4645 116.7883 117.7465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 3 11 30 17 -1 180.2828 -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 6 6 7 7 2 2 7 7 1 1 16 16 1 1 1 3 3 3 2 2 11 11 2 2 4 4 3 3 8 8 4 4 9 9 13 13 14 14 15 15 2 2 17 17 18 18 16 16 21 21 19 19 19 26 26 26 19 19 19 22 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 6 6 6 6 3 3 3 3 16 16 16 16 16 16 4 4 4 4 30 30 30 30 5 5 5 5 6 6 6 6 30 30 30 30 30 30 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 26 26 26 26 26 3 16 3 16 5 10 5 10 4 11 4 11 17 18 19 17 18 19 5 8 5 8 12 31 12 31 6 9 6 9 1 10 1 10 11 31 11 31 11 31 20 21 20 21 20 21 22 26 22 26 23 24 25 23 24 25 27 28 29 27 28 0.7394 177.5658 -179.4818 -2.6554 -0.7558 179.1027 179.4656 -0.6759 -0.2404 179.6388 -177.0493 2.8298 150.0218 32.0723 -89.6844 -33.2912 -151.2406 87.0026 -0.275 179.863 179.8437 -0.0183 90.1488 -89.6921 -90.0165 90.1426 0.2899 -179.6993 -179.8524 0.1584 0.2127 -179.6456 -179.7981 0.3436 121.1752 -59.1567 -121.0663 58.6018 -0.0002 179.6679 102.4557 -74.7505 -136.9021 45.8917 -17.6651 165.1287 -179.0478 0.5973 -1.9499 177.6952 121.5636 -120.7577 0.5047 -58.1176 59.5611 -179.1765 -114.9273 6.2978 127.8622 64.7367 -174.0382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 2 3 4 5 6 11 12 16 19 20 22 26 30 7 8 9 10 13 14 15 17 18 21 23 24 25 27 28 29 31 6-31G* 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 31 31 31 1.00e+00 60 F Grimme-D3 -0.0243532458 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 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 0 0 0 168.14979999999997 AuxInfo=1/0/N:12,22,26,30,5,6,11,4,1,19,16,20,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.2,8.3,9.3,10.3,12.3,13.3,14.3/rA:31nC3C3C3C3C3C3HHHHC2CHHHCHHC3C3HCHHHCHHHC3H/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s3;;s12;s12;s12;s2;s16;s16;s16;s19;s19;s20;s22;s22;s22;s20;s26;s26;s26;s11s12;s30;/rC:1.7844,1.8229,-.4734;.9961,.6645,-.4337;1.5149,-.5133,.122;2.8307,-.5426,.6033;3.6247,.6101,.5428;3.1003,1.7939,.0078;1.3811,2.7303,-.872;3.2288,-1.4453,1.0174;4.6309,.5866,.9061;3.7043,2.6762,-.0329;.6299,-1.7717,.1979;-.8361,-3.4312,-.9702;-.9206,-4.496,-.9074;-1.8129,-2.999,-1.0331;-.2732,-3.1688,-1.8415;-.467,.7113,-.912;-.607,.0026,-1.7013;-.6937,1.6937,-1.2704;-1.402,.3644,.2613;-2.6486,.8935,.3137;-1.0675,-.2944,1.0353;-3.5837,.5465,1.4871;-4.2436,1.3682,1.6722;-4.1569,-.3229,1.2413;-3.0003,.3533,2.363;-3.1301,1.8416,-.8002;-2.8849,2.8503,-.5407;-2.6497,1.5834,-1.7208;-4.1901,1.7499,-.9132;-.1188,-2.8984,.2841;-.2129,-3.4171,1.2152; 0.000000 1.401789 0.000000 2.425914 1.401790 0.000000 2.801753 2.428604 1.401400 0.000000 2.427049 2.804677 2.427049 1.401011 0.000000 1.401400 2.428604 2.801753 2.426260 1.401011 0.000000 1.070000 2.146630 3.395126 3.871690 3.395759 2.146281 0.000000 3.871749 3.397356 2.146662 1.070000 2.146310 3.395389 4.941671 0.000000 3.396202 3.874641 3.396202 2.146506 1.070000 2.146506 4.280033 2.471197 0.000000 2.146662 3.397355 3.871749 3.395389 2.146310 1.070000 2.470721 4.279742 2.471197 0.000000 3.834663 2.543180 1.540279 2.553133 3.841972 4.341938 4.687937 2.744564 4.697974 5.411911 0.000000 5.892362 4.518784 3.903112 4.925988 6.206479 6.614664 6.549034 4.941478 7.039273 7.667746 2.503524 0.000000 6.887271 5.525281 4.780514 5.655421 6.988229 7.521202 7.584108 5.498135 7.742135 8.578756 3.323816 1.070000 0.000000 6.041967 4.655231 4.311312 5.502277 6.713967 6.942302 6.561472 5.660215 7.624962 7.977999 2.998183 1.070000 1.747303 0.000000 5.569838 4.276340 3.755588 4.744283 5.929509 6.279274 6.202917 4.838216 6.760376 7.297659 2.631860 1.070000 1.747303 1.747303 0.000000 2.548851 1.540000 2.548852 3.839698 4.343833 3.839698 2.737340 4.693935 5.413822 4.693934 2.932649 4.159371 5.227085 3.948816 3.994613 0.000000 3.246603 2.148263 2.844848 4.174511 4.828366 4.458045 3.475738 4.919553 5.880109 5.340358 2.878373 3.518245 4.578879 3.303106 3.191996 1.070000 0.000000 2.606351 2.148263 3.418716 4.575328 4.807421 4.004794 2.353310 5.520358 5.857880 4.673274 3.989587 5.135678 6.204513 4.830190 4.913958 1.070000 1.747303 0.000000 3.580560 2.514809 3.049289 4.342336 5.040645 4.730606 3.824608 5.029106 6.071377 5.613000 2.948850 4.030341 5.022115 3.627270 4.263777 1.540000 2.148263 2.148263 0.000000 4.597249 3.727598 4.398894 5.671790 6.283918 5.826997 4.584539 6.364719 7.310028 6.607398 4.226713 4.861723 5.789985 4.202827 5.175847 2.509019 3.003658 2.640315 1.355200 0.000000 3.859067 2.708485 2.747869 3.929955 4.803940 4.773595 4.333823 4.447896 5.767576 5.721511 2.401038 3.730320 4.631381 3.485545 4.143584 2.272510 2.790944 3.067328 1.070000 2.105120 0.000000 5.855653 4.967681 5.383492 6.565974 7.270285 6.958408 5.914626 7.113279 8.235220 7.743427 4.979016 5.423085 6.184930 4.696584 5.986858 3.936621 4.395715 4.155912 2.509019 1.540000 2.691159 0.000000 6.414583 5.690762 6.253257 7.405398 7.985050 7.542139 6.321803 8.011378 8.941751 8.233318 5.981948 6.451959 7.217092 5.683282 6.978161 4.623095 5.144943 4.622409 3.327561 2.148263 3.641061 1.070000 0.000000 6.545498 5.507637 5.784295 7.020123 7.868427 7.659566 6.667622 7.473897 8.841105 8.509804 5.108936 5.057661 5.701392 4.222412 5.717158 4.395715 4.622410 4.729592 3.003658 2.148263 3.096368 1.070000 1.747303 0.000000 5.753046 4.887661 5.114621 6.156266 6.875289 6.696177 5.942334 6.621734 7.772512 7.489163 4.730882 5.487785 6.207763 4.917403 6.125307 4.155912 4.729592 4.507586 2.640315 2.148263 2.432624 1.070000 1.747303 1.747303 0.000000 4.925342 4.306438 5.288818 6.571559 6.996276 6.282696 4.598390 7.385367 8.044841 6.927768 5.309385 5.752726 6.712608 5.022052 5.860901 2.895200 3.249569 2.485692 2.509019 1.540000 3.490808 2.667358 2.752664 3.147618 3.498263 0.000000 4.781478 4.455548 5.577749 6.744578 6.969110 6.102410 4.280522 7.632728 7.981582 6.611072 5.853409 6.621150 7.613267 5.967115 6.689011 3.249569 3.826929 2.582938 3.003658 2.148263 3.959267 3.147618 2.989928 3.855229 3.831419 1.070000 0.000000 4.612390 3.973994 5.013500 6.321043 6.740862 6.007828 4.275812 7.157344 7.803891 6.664534 5.068846 5.385019 6.372629 4.708668 5.314625 2.485692 2.582938 2.010131 2.640315 2.148263 3.691218 3.498263 3.754933 3.831419 4.279380 1.070000 1.747303 0.000000 5.991126 5.320276 6.224222 7.539750 8.030656 7.348475 5.656944 8.305312 9.081519 7.997186 6.071993 6.172288 7.049984 5.312094 6.355954 3.865326 4.063629 3.515053 3.327561 2.148263 4.210284 2.752664 2.613979 2.989928 3.754933 1.070000 1.747303 1.747303 0.000000 5.146498 3.801564 2.895465 3.788283 5.137138 5.697051 5.938682 3.722352 5.923810 6.767002 1.355509 1.540000 2.148263 2.148263 2.148263 3.818609 3.549031 4.882004 3.506110 4.558366 2.871434 5.031892 6.094625 4.884201 4.816402 5.719329 6.432637 5.523632 6.294106 0.000000 5.856481 4.565048 3.551394 4.230936 5.603380 6.292049 6.684885 3.971498 6.291880 7.350556 2.110132 2.272510 2.483995 2.790944 3.067328 4.651192 4.511711 5.703476 4.077202 5.032521 3.242550 5.210227 6.273313 5.012947 4.827265 6.342373 7.035847 6.289851 6.859038 1.070000 0.000000 0.8089164 0.4704175 0.3376421 -10.24460 -10.23211 -10.23040 -10.22705 -10.21157 -10.20406 -10.18756 -10.17611 -10.17517 -0.92183 -0.86486 -0.83639 -0.81296 -0.80354 -0.74573 -0.73548 -0.70901 -0.67747 -0.66594 -0.63839 -0.59648 -0.55781 -0.53927 -0.52242 -0.51090 -0.48727 -0.47326 -0.46965 -0.46752 -0.46175 -0.45209 -0.43998 -0.43433 -0.42310 -0.41499 -0.41038 -0.40387 -0.39716 -0.38631 -0.36865 -0.34995 -0.33872 -0.30993 -0.29252 -0.24612 -0.18051 -0.08123 -0.04876 -0.02339 0.01003 0.04554 0.08294 0.09055 0.10293 0.10611 0.11072 0.11619 0.12815 0.14157 0.14811 0.15055 0.15856 0.15986 0.16269 0.16927 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2.14431 2.14771 2.17441 2.20602 2.22643 2.23105 2.24340 2.25279 2.26089 2.27365 2.29057 2.32183 2.36337 2.37699 2.39127 2.41682 2.43647 2.44043 2.49469 2.51074 2.51674 2.57952 2.59179 2.64974 2.65717 2.67294 2.69784 2.71899 2.75804 2.78958 2.88271 2.96330 3.04802 3.06993 3.38227 3.5133 -4.5098 -0.1005 5.7177 -54.8156 -48.8370 -78.0274 6.5481 4.2368 -3.4037 5.7444 11.7230 -17.4674 6.5481 4.2368 -3.4037 56.7935 -63.6128 -1.7675 2.8388 23.4267 17.6034 -3.9406 -12.4627 -4.6704 -6.0194 -2305.1669 -1138.9464 -379.0018 63.7201 70.0332 102.6985 -14.2802 3.5162 -1.2678 -611.1470 -518.4650 -283.5894 -2.0278 10.0911 -0.7890 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 0 0 0 168.14979999999997 AuxInfo=1/0/N:12,22,26,30,5,6,11,4,1,19,16,20,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.2,8.3,9.3,10.3,12.3,13.3,14.3/rA:31nC3C3C3C3C3C3HHHHC2CHHHCHHC3C3HCHHHCHHHC3H/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s3;;s12;s12;s12;s2;s16;s16;s16;s19;s19;s20;s22;s22;s22;s20;s26;s26;s26;s11s12;s30;/rC:1.0634,1.6004,-.5004;.4773,.3393,-.5476;1.2467,-.7696,-.0208;2.5652,-.5596,.5213;3.1043,.7037,.5355;2.3477,1.7785,.0207;.5153,2.4576,-.8775;3.1089,-1.4144,.9082;4.0967,.8788,.9352;2.7773,2.776,.0271;.7368,-2.0271,-.0268;.4161,-4.2341,-1.1456;.9122,-5.1264,-.7507;-.5763,-4.5259,-1.5038;.9982,-3.8325,-1.9766;-.9283,.153,-1.0589;-1.0408,-.835,-1.5168;-1.1292,.898,-1.8321;-1.8809,.2896,.1147;-2.641,1.3529,.4239;-1.8927,-.5712,.7826;-3.5243,1.3319,1.6479;-3.2611,2.1554,2.3257;-4.5761,1.4813,1.3696;-3.4444,.3915,2.2017;-2.6995,2.6365,-.365;-2.305,3.4665,.2366;-2.1386,2.6065,-1.3022;-3.7404,2.8912,-.6022;.2562,-3.2244,-.0282;-.3174,-3.5262,.8522; 0.000000 1.391469 0.000000 2.425033 1.448828 0.000000 2.822252 2.511927 1.440998 0.000000 2.458189 2.864756 2.435295 1.373527 0.000000 1.397385 2.427425 2.776067 2.400906 1.411626 0.000000 1.085014 2.144193 3.418149 3.906659 3.431547 2.150677 0.000000 3.906095 3.481367 2.178665 1.084431 2.150595 3.400208 4.990749 0.000000 3.432611 3.948377 3.428381 2.141439 1.084121 2.169046 4.313296 2.497058 0.000000 2.144218 3.399641 3.862145 3.378621 2.158671 1.086110 2.456837 4.294811 2.482871 0.000000 3.672835 2.436813 1.356940 2.407771 3.657658 4.132725 4.569994 2.622388 4.545235 5.218805 0.000000 5.905641 4.612678 3.735961 4.571567 5.868023 6.421961 6.697769 4.406820 6.634622 7.489391 2.495046 0.000000 6.733157 5.486676 4.430119 5.020598 6.359971 7.094534 7.595399 4.621343 7.003294 8.156634 3.187549 1.094616 0.000000 6.420852 5.068973 4.430839 5.449962 6.712224 7.114676 7.096004 5.392615 7.549621 8.179699 3.185869 1.094673 1.772889 0.000000 5.630350 4.440448 3.642603 4.405444 5.596785 6.106869 6.403690 4.315717 6.346404 7.131111 2.670180 1.091177 1.784439 1.784114 0.000000 2.524661 1.507326 2.580634 3.899968 4.371213 3.813130 2.725503 4.756631 5.454755 4.668096 2.930909 4.589228 5.599440 4.713146 4.520815 0.000000 3.375276 2.150203 2.734106 4.151352 4.874630 4.547147 3.697578 4.841185 5.945113 5.477355 2.607839 3.716687 4.776659 3.719994 3.654295 1.094772 0.000000 2.659760 2.131471 3.421525 4.616501 4.854493 4.036946 2.459322 5.551427 5.913439 4.716387 3.911114 5.403466 6.452102 5.461891 5.188914 1.092315 1.763709 0.000000 3.281099 2.450017 3.304960 4.544777 5.020090 4.484075 3.380342 5.332175 6.062429 5.280997 3.498490 5.227666 6.154949 5.245112 5.445661 1.517771 2.152340 2.173710 0.000000 3.825969 3.419835 4.451667 5.547238 5.782950 5.023031 3.588382 6.399522 6.773713 5.616107 4.799638 6.559219 7.482355 6.522250 6.774585 2.563600 3.333795 2.753503 1.343074 0.000000 3.885938 2.866255 3.246673 4.465601 5.162996 4.907394 4.210483 5.073750 6.164360 5.795122 3.112664 4.739710 5.564866 4.753980 5.158164 2.201299 2.466288 3.094799 1.089612 2.095419 0.000000 5.072935 4.671076 5.473947 6.475311 6.750643 6.109698 4.895311 7.217275 7.667737 6.665096 5.678386 7.369546 8.194188 7.275861 7.762830 3.931459 4.569357 4.246771 2.477460 1.509618 2.651930 0.000000 5.195807 5.052764 5.863700 6.676345 6.769889 6.075731 4.961209 7.438430 7.596164 6.490897 6.245856 8.148460 8.938975 8.155617 8.515136 4.572510 5.351434 4.838717 3.205421 2.155327 3.418827 1.098602 0.000000 5.942583 5.524189 6.395697 7.475485 7.764569 7.060196 5.650201 8.225377 8.704548 7.586202 6.518035 7.994591 8.847486 7.768004 8.396811 4.579131 5.118093 4.740396 3.202898 2.157602 3.428981 1.098145 1.759994 0.000000 5.392871 4.789714 5.319258 6.312199 6.764563 6.342645 5.424925 6.919546 7.662274 7.008889 5.319561 6.892270 7.625160 6.792491 7.418709 4.125469 4.594457 4.678440 2.609674 2.174931 2.312673 1.094244 1.777763 1.777884 0.000000 3.905266 3.924640 5.224241 6.222355 6.183121 5.134137 3.260374 7.195013 7.139240 5.492621 5.802644 7.584221 8.570552 7.556755 7.623531 3.128335 4.016139 2.764115 2.531344 1.507735 3.500984 2.536545 2.790448 2.804345 3.490354 0.000000 3.920628 4.258638 5.534070 6.325303 6.081371 4.954151 3.195834 7.320146 6.940175 5.133259 6.284996 8.283359 9.228373 8.360433 8.311792 3.814901 4.814188 3.501315 3.207404 2.148364 4.095297 2.834704 2.645299 3.222187 3.823071 1.098478 0.000000 3.450792 3.543027 4.949832 5.956143 5.872520 4.750044 2.691877 6.970676 6.846213 5.095324 5.600381 7.303715 8.331172 7.304281 7.194116 2.746597 3.618751 2.053888 2.727990 2.191690 3.808505 3.499780 3.824351 3.787576 4.346150 1.092703 1.770746 0.000000 4.975217 4.929975 6.213791 7.275388 7.275294 6.220231 4.286627 8.229990 8.236144 6.549042 6.675727 8.266867 9.270908 8.114064 8.339762 3.951501 4.691384 3.507623 3.277155 2.151297 4.161731 2.746189 3.056807 2.564015 3.768078 1.097558 1.759326 1.771086 0.000000 4.914660 3.608147 2.647128 3.568612 4.884603 5.422694 5.750999 3.505862 5.702137 6.508748 1.290196 1.514395 2.137658 2.136431 2.171773 3.724577 3.099607 4.708287 4.115419 5.436034 3.509269 6.153216 6.845128 6.888343 5.634015 6.572668 7.169322 6.431036 7.328281 0.000000 5.478910 4.187234 3.287460 4.149685 5.449780 5.994460 6.284195 4.025236 6.236640 7.069323 2.032569 2.242832 2.577170 2.572446 3.134802 4.190709 3.657599 5.238128 4.189171 5.421084 3.349386 5.875227 6.566391 6.593879 5.191090 6.718204 7.295736 6.750435 7.417237 1.093286 0.000000 0.7782052 0.4692102 0.3298309 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 243 243 MxSgAt= 31 MxSgA2= 31. 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= 230 RedAO= T EigKep= 4.11D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 243 243 MxSgAt= 31 MxSgA2= 31. 1 1.38225567e+00 -1.77430142e+00 -3.95485086e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 6 6 6 6 6 1 1 1 1 6 6 1 1 1 6 1 1 6 6 1 6 1 1 1 6 1 1 1 6 1 0.005453027 -0.019437460 0.005165041 -0.033822239 0.027122175 -0.009324895 -0.046783602 -0.072904024 0.001875707 0.022211057 0.006606441 -0.002869978 -0.016287002 -0.011327691 -0.000299383 -0.010929063 -0.010831136 -0.000934113 -0.005024982 0.007932007 -0.004956679 0.004097822 -0.009075643 0.003696338 0.009218030 -0.001489338 0.004733586 0.006372489 0.009246730 -0.000499493 0.017560240 0.003870705 0.008722879 0.019590648 0.003604291 0.015006090 -0.000590846 -0.015546900 0.002017854 -0.015337155 0.008170186 0.001719729 0.005384021 0.003340308 -0.015021990 0.020510280 -0.011875570 0.038492278 -0.001514625 -0.010044611 -0.016951626 0.000864004 0.011190454 -0.006919450 -0.025376023 0.025528490 -0.016843895 0.012075159 -0.005604378 0.001826890 0.003769920 -0.003756533 0.007256949 0.022032461 0.012685400 -0.028315499 -0.012709549 0.011573513 0.005398229 -0.012734219 -0.013784382 -0.002404341 0.006663809 -0.004623399 0.014972654 0.004427161 -0.027329590 0.026161146 0.002098602 0.018871347 0.002824382 0.001763390 -0.000074977 -0.015559058 -0.017274172 0.001492045 -0.003586841 0.040203556 0.066927049 -0.031397046 -0.005912199 -0.000455508 0.016014533 0.072904024 0.017961918 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -543.491312197408 -543.491312409301 -0.000000211893 -543.491312411573 -0.000000002272 -543.491312411945 -0.000000000372 -543.491312412043 -0.000000000098 -543.491312412053 -0.000000000009 -543.491312412 6 5.398403515160e+02 -2.864523789546e+03 9.704200880003e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=362131365. IVT= 203564 IEndB= 203564 NGot= 5502926848 MDV= 5149860390 LenX= 5149860390 LenY= 5149800413 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. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT8903.900S 2022-10-19T12:20:47.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C C H H H H C C H H H C H H C C H C H H H C H H H C H -0.185419 0.178304 -0.001399 -0.110475 -0.135300 -0.081352 0.187305 0.201426 0.191015 0.196952 0.270399 -0.482587 0.219627 0.229464 0.212466 -0.402415 0.192928 0.192677 -0.166916 0.130123 0.135524 -0.511117 0.165018 0.172595 0.165657 -0.526307 0.178272 0.173912 0.167021 -0.234190 0.276793 1.00000 -10.25741 -10.23659 -10.23580 -10.22172 -10.21851 -10.21184 -10.19906 -10.18664 -10.18343 -0.92815 -0.86779 -0.84656 -0.81723 -0.81340 -0.75787 -0.72990 -0.70574 -0.68577 -0.67245 -0.63895 -0.59181 -0.54882 -0.54177 -0.52754 -0.52075 -0.48486 -0.47524 -0.47395 -0.46527 -0.46362 -0.45459 -0.44266 -0.42476 -0.41860 -0.41709 -0.40730 -0.39681 -0.39395 -0.38620 -0.37715 -0.35377 -0.33457 -0.32535 -0.30351 -0.25639 -0.16321 -0.05334 -0.03376 -0.02503 0.01031 0.06361 0.08192 0.08272 0.10187 0.10244 0.11077 0.12489 0.12799 0.13419 0.13752 0.14647 0.14699 0.15804 0.15955 0.16549 0.17783 0.18689 0.20378 0.20502 0.21453 0.22235 0.23127 0.24071 0.26933 0.28310 0.29504 0.31140 0.31389 0.37873 0.40226 0.43250 0.44936 0.45145 0.46910 0.47591 0.48164 0.50308 0.51064 0.51453 0.53216 0.53419 0.54067 0.54103 0.54652 0.55379 0.56270 0.57718 0.58012 0.59031 0.60659 0.61214 0.62305 0.63582 0.64451 0.66302 0.66695 0.68666 0.70446 0.71650 0.72086 0.74092 0.75629 0.76955 0.77803 0.78296 0.79617 0.80628 0.81973 0.81990 0.83385 0.84191 0.85697 0.86479 0.86702 0.87713 0.89369 0.89467 0.90423 0.91059 0.91592 0.92291 0.92670 0.94161 0.94887 0.96144 0.97172 0.99267 1.01768 1.04885 1.07315 1.11412 1.11544 1.13998 1.17371 1.18041 1.19107 1.19987 1.24422 1.27036 1.29447 1.33261 1.35537 1.38218 1.38918 1.40602 1.41320 1.43096 1.43418 1.43583 1.47945 1.48650 1.52385 1.60118 1.62255 1.64378 1.68548 1.71622 1.72302 1.73859 1.77339 1.77931 1.81099 1.83229 1.83713 1.84612 1.87884 1.88588 1.89597 1.90567 1.93085 1.94925 1.98512 2.00164 2.02419 2.03167 2.05939 2.07079 2.08573 2.08661 2.09892 2.14242 2.15394 2.17474 2.19936 2.21085 2.21389 2.22780 2.26063 2.26562 2.28201 2.30902 2.35066 2.35676 2.37970 2.40479 2.42292 2.44410 2.46109 2.48890 2.52141 2.55985 2.58251 2.58873 2.65422 2.65811 2.68817 2.72262 2.80034 2.84125 2.86268 2.87730 3.02273 3.11515 3.20850 3.39907 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C C H H H H C C H H H C H H C C H C H H H C H H H C H -0.182477 0.226685 -0.031865 -0.076614 -0.134241 -0.070463 0.191886 0.208612 0.197427 0.206444 0.295506 -0.478168 0.209280 0.208977 0.197414 -0.410553 0.183468 0.191157 -0.181564 0.201905 0.139738 -0.513322 0.166165 0.167293 0.161798 -0.523791 0.172696 0.160563 0.171447 -0.308711 0.253306 1.00000 1.51798481e+00 -1.33786746e+00 -1.49487806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8583 -3.4005 -0.3800 5.1570 -59.5690 -43.5724 -78.2014 -0.6964 1.6092 0.9950 0.8786 16.8752 -17.7538 -0.6964 1.6092 0.9950 62.2928 -74.5281 4.2235 19.6322 26.4976 22.5066 4.1636 -5.4734 -9.8439 1.0931 -1967.5747 -1580.0855 -406.1119 287.4230 117.4061 290.6778 -67.5035 75.4596 -114.0811 -630.5943 -430.2712 -381.7658 -31.3357 17.1346 91.2641 0 -543.4913124 7.272E-9 4.009E-6 0.6532141,12.5462871,-13.1995012,-0.517731,1.1963915,0.7397714 C01 [X(C14H17)] 1.6821633 -1.2704595 -0.08777 -0.000004007 0.000000828 0.000000441 -0.000002094 0.000003962 0.000001054 0.000000773 0.000004999 -0.000000876 -0.000001744 -0.000000538 -0.000000250 -0.000000960 0.000007407 0.000000273 -0.000001716 0.000002883 0.000002517 -0.000003289 0.000002905 0.000002516 0.000002789 0.000005375 -0.000001056 -0.000000996 0.000007045 0.000001001 -0.000003875 0.000005161 0.000003443 0.000002927 0.000001078 -0.000001731 0.000010179 0.000002290 -0.000003002 0.000007642 0.000003044 -0.000004907 0.000005610 0.000000720 -0.000005098 0.000005282 0.000004872 -0.000003948 0.000004022 -0.000000367 -0.000002363 0.000000919 0.000001355 -0.000000786 -0.000002141 0.000000889 0.000001148 -0.000001130 -0.000003753 0.000001621 -0.000010752 -0.000012045 -0.000005439 0.000001294 -0.000003453 0.000000508 -0.000002127 -0.000006403 0.000000292 -0.000002782 -0.000004455 0.000004213 -0.000000234 -0.000007898 0.000001417 0.000000180 -0.000006669 0.000000988 -0.000000542 0.000000285 0.000003980 -0.000006110 -0.000002443 0.000002923 -0.000004353 -0.000001720 0.000003669 -0.000005449 -0.000006061 0.000003365 0.000007352 0.000000331 -0.000003682 0.000005336 0.000000376 -0.000002232 168.14979999999997 AuxInfo=1/0/N:12,22,26,30,5,6,11,4,1,19,16,20,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.2,8.3,9.3,10.3,12.3,13.3,14.3/rA:31nC3C3C3C3C3C3HHHHC2CHHHCHHC3C3HCHHHCHHHC3H/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s3;;s12;s12;s12;s2;s16;s16;s16;s19;s19;s20;s22;s22;s22;s20;s26;s26;s26;s11s12;s30;/rC:1.0634,1.6004,-.5004;.4773,.3393,-.5476;1.2467,-.7696,-.0208;2.5652,-.5596,.5213;3.1043,.7037,.5355;2.3477,1.7785,.0207;.5153,2.4576,-.8775;3.1089,-1.4144,.9082;4.0967,.8788,.9352;2.7773,2.776,.0271;.7368,-2.0271,-.0268;.4161,-4.2341,-1.1456;.9122,-5.1264,-.7507;-.5763,-4.5259,-1.5038;.9982,-3.8325,-1.9766;-.9283,.153,-1.0589;-1.0408,-.835,-1.5168;-1.1292,.898,-1.8321;-1.8809,.2896,.1147;-2.641,1.3529,.4239;-1.8927,-.5712,.7826;-3.5243,1.3319,1.6479;-3.2611,2.1554,2.3257;-4.5761,1.4813,1.3696;-3.4444,.3915,2.2017;-2.6995,2.6365,-.365;-2.305,3.4665,.2366;-2.1386,2.6065,-1.3022;-3.7404,2.8912,-.6022;.2562,-3.2244,-.0282;-.3174,-3.5262,.8522; Gaussian 09 GINC-KIMIK6008 EGARCIA optfreq EM64L-G09RevD.01 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas 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 0 0 0 168.14979999999997 AuxInfo=1/0/N:12,22,26,30,5,6,11,4,1,19,16,20,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.2,8.3,9.3,10.3,12.3,13.3,14.3/rA:31nC3C3C3C3C3C3HHHHC2CHHHCHHC3C3HCHHHCHHHC3H/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s3;;s12;s12;s12;s2;s16;s16;s16;s19;s19;s20;s22;s22;s22;s20;s26;s26;s26;s11s12;s30;/rC:1.0634,1.6004,-.5004;.4773,.3393,-.5476;1.2467,-.7696,-.0208;2.5652,-.5596,.5213;3.1043,.7037,.5355;2.3477,1.7785,.0207;.5153,2.4576,-.8775;3.1089,-1.4144,.9082;4.0967,.8788,.9352;2.7773,2.776,.0271;.7368,-2.0271,-.0268;.4161,-4.2341,-1.1456;.9122,-5.1264,-.7507;-.5763,-4.5259,-1.5038;.9982,-3.8325,-1.9766;-.9283,.153,-1.0589;-1.0408,-.835,-1.5168;-1.1292,.898,-1.8321;-1.8809,.2896,.1147;-2.641,1.3529,.4239;-1.8927,-.5712,.7826;-3.5243,1.3319,1.6479;-3.2611,2.1554,2.3257;-4.5761,1.4813,1.3696;-3.4444,.3915,2.2017;-2.6995,2.6365,-.365;-2.305,3.4665,.2366;-2.1386,2.6065,-1.3022;-3.7404,2.8912,-.6022;.2562,-3.2244,-.0282;-.3174,-3.5262,.8522; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 12 12 12 12 12 1 1 1 1 12 12 1 1 1 12 1 1 12 12 1 12 1 1 1 12 1 1 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 0 0 0 0 0 0 1 1 1 1 0 0 1 1 1 0 1 1 0 0 1 0 1 1 1 0 1 1 1 0 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-165255.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 R31 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 12 12 16 16 16 19 19 20 20 22 22 22 26 26 26 30 2 6 7 3 16 4 11 5 8 6 9 10 30 13 14 15 30 17 18 19 20 21 22 26 23 24 25 27 28 29 31 1.3915 1.3974 1.085 1.4488 1.5073 1.441 1.3569 1.3735 1.0844 1.4116 1.0841 1.0861 1.2902 1.0946 1.0947 1.0912 1.5144 1.0948 1.0923 1.5178 1.3431 1.0896 1.5096 1.5077 1.0986 1.0981 1.0942 1.0985 1.0927 1.0976 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A49 A50 A51 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 13 14 14 15 2 2 2 17 17 18 16 16 20 19 19 22 20 20 20 23 23 24 20 20 20 27 27 28 11 11 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 20 20 20 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 6 7 7 3 16 16 4 11 11 5 8 8 6 9 9 5 10 10 14 15 30 15 30 30 17 18 19 18 19 19 20 21 21 22 26 26 23 24 25 24 25 25 27 28 29 28 29 29 12 31 31 121.0107 119.4398 119.5492 117.2395 121.0832 121.5987 120.7386 120.5347 118.7266 119.8057 118.5593 121.6349 119.0859 120.7761 120.138 122.1148 118.8651 119.02 108.1531 109.4481 108.9749 109.4144 108.8759 111.8969 110.4445 109.1087 108.1713 107.4951 109.8864 111.7417 127.1937 114.1808 118.5691 120.4495 125.1315 114.4182 110.4621 110.6707 112.307 106.4862 108.3306 108.3746 110.0485 113.9246 110.3359 107.8258 106.4777 107.9222 125.4645 116.7883 117.7465 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A52 A53 3 3 11 11 30 30 17 17 -1 -2 180.2828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0352 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 6 6 7 7 2 2 7 7 1 1 16 16 1 1 1 3 3 3 2 2 11 11 2 2 4 4 3 3 8 8 4 4 9 9 13 13 14 14 15 15 2 2 17 17 18 18 16 16 21 21 19 19 19 26 26 26 19 19 19 22 22 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 6 6 6 6 3 3 3 3 16 16 16 16 16 16 4 4 4 4 30 30 30 30 5 5 5 5 6 6 6 6 30 30 30 30 30 30 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 26 26 26 26 26 26 3 16 3 16 5 10 5 10 4 11 4 11 17 18 19 17 18 19 5 8 5 8 12 31 12 31 6 9 6 9 1 10 1 10 11 31 11 31 11 31 20 21 20 21 20 21 22 26 22 26 23 24 25 23 24 25 27 28 29 27 28 29 0.7394 177.5658 -179.4818 -2.6554 -0.7558 179.1027 179.4656 -0.6759 -0.2404 179.6388 -177.0493 2.8298 150.0218 32.0723 -89.6844 -33.2912 -151.2406 87.0026 -0.275 179.863 179.8437 -0.0183 90.1488 -89.6921 -90.0165 90.1426 0.2899 -179.6993 -179.8524 0.1584 0.2127 -179.6456 -179.7981 0.3436 121.1752 -59.1567 -121.0663 58.6018 -0.0002 179.6679 102.4557 -74.7505 -136.9021 45.8917 -17.6651 165.1287 -179.0478 0.5973 -1.9499 177.6952 121.5636 -120.7577 0.5047 -58.1176 59.5611 -179.1765 -114.9273 6.2978 127.8622 64.7367 -174.0382 -52.4738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 1.70e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00077 0.00185 0.00246 0.00346 0.00409 0.01206 0.01298 0.01504 0.01554 0.01642 0.01748 0.01944 0.02100 0.02162 0.02209 0.02344 0.02708 0.02943 0.03024 0.04988 0.05188 0.05659 0.05737 0.05785 0.05886 0.05952 0.06050 0.06212 0.07394 0.08071 0.10941 0.11372 0.11512 0.11844 0.12046 0.12444 0.12582 0.12697 0.12748 0.12914 0.13511 0.14414 0.14533 0.14795 0.15001 0.15043 0.15333 0.16497 0.16805 0.17332 0.18844 0.19188 0.19556 0.21236 0.21750 0.26380 0.28554 0.30397 0.30660 0.31836 0.32422 0.32971 0.33087 0.33190 0.33934 0.34135 0.34219 0.34651 0.34678 0.34687 0.34892 0.35015 0.35399 0.35503 0.35904 0.36698 0.36793 0.36910 0.37127 0.37777 0.41437 0.43480 0.45598 0.52267 0.54122 0.62880 0.71306 Angle between quadratic step and forces= 67.15 degrees. 1 2 0.00014359 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 R31 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 A51 A52 A53 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 2.62950 2.64067 2.05038 2.73789 2.84843 2.72309 2.56425 2.59559 2.04928 2.66759 2.04869 2.05245 2.43812 2.06852 2.06863 2.06203 2.86179 2.06882 2.06418 2.86817 2.53804 2.05907 2.85276 2.84921 2.07606 2.07519 2.06782 2.07582 2.06491 2.07408 2.06601 2.11204 2.08462 2.08653 2.04622 2.11330 2.12230 2.10729 2.10373 2.07217 2.09100 2.06925 2.12293 2.07844 2.10794 2.09680 2.13130 2.07459 2.07729 1.88763 1.91023 1.90197 1.90964 1.90024 1.95297 1.92762 1.90431 1.88794 1.87614 1.91788 1.95026 2.21995 1.99283 2.06942 2.10224 2.18396 1.99697 1.92793 1.93157 1.96013 1.85853 1.89073 1.89149 1.92071 1.98836 1.92573 1.88191 1.85839 1.88360 2.18977 2.03834 2.05506 3.14653 3.14221 0.01290 3.09911 -3.13255 -0.04635 -0.01319 3.12593 3.13227 -0.01180 -0.00420 3.13529 -3.09009 0.04939 2.61837 0.55977 -1.56529 -0.58104 -2.63965 1.51848 -0.00480 3.13920 3.13887 -0.00032 1.57339 -1.56542 -1.57109 1.57328 0.00506 -3.13634 -3.13902 0.00276 0.00371 -3.13541 -3.13807 0.00600 2.11491 -1.03248 -2.11301 1.02279 0.00000 3.13580 1.78819 -1.30464 -2.38939 0.80096 -0.30831 2.88204 -3.12497 0.01042 -0.03403 3.10137 2.12169 -2.10762 0.00881 -1.01434 1.03954 -3.12722 -2.00586 0.10992 2.23162 1.12987 -3.03754 -0.91584 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00005 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00013 -0.00014 -0.00013 -0.00012 -0.00013 -0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00007 -0.00005 -0.00007 -0.00006 -0.00009 0.00010 0.00015 0.00010 0.00015 0.00010 0.00015 0.00015 0.00001 0.00010 -0.00004 -0.00010 -0.00011 -0.00008 0.00002 0.00001 0.00004 -0.00012 -0.00011 -0.00011 -0.00025 -0.00024 -0.00024 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00005 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00013 -0.00014 -0.00013 -0.00012 -0.00013 -0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00007 -0.00005 -0.00007 -0.00006 -0.00009 0.00010 0.00015 0.00010 0.00015 0.00010 0.00015 0.00015 0.00001 0.00010 -0.00004 -0.00010 -0.00011 -0.00008 0.00002 0.00001 0.00004 -0.00012 -0.00011 -0.00011 -0.00025 -0.00024 -0.00024 2.62949 2.64068 2.05038 2.73789 2.84843 2.72309 2.56425 2.59560 2.04928 2.66758 2.04869 2.05245 2.43812 2.06852 2.06864 2.06203 2.86179 2.06882 2.06417 2.86818 2.53804 2.05907 2.85276 2.84921 2.07607 2.07519 2.06782 2.07582 2.06491 2.07409 2.06601 2.11203 2.08463 2.08652 2.04621 2.11332 2.12228 2.10730 2.10374 2.07214 2.09100 2.06926 2.12292 2.07844 2.10795 2.09680 2.13131 2.07459 2.07728 1.88763 1.91024 1.90198 1.90963 1.90024 1.95296 1.92762 1.90432 1.88793 1.87614 1.91788 1.95025 2.21995 1.99284 2.06942 2.10225 2.18397 1.99695 1.92791 1.93158 1.96013 1.85853 1.89072 1.89150 1.92071 1.98837 1.92570 1.88192 1.85839 1.88360 2.18977 2.03832 2.05508 3.14658 3.14221 0.01289 3.09910 -3.13256 -0.04635 -0.01318 3.12595 3.13227 -0.01179 -0.00418 3.13531 -3.09009 0.04940 2.61824 0.55963 -1.56542 -0.58116 -2.63978 1.51836 -0.00480 3.13920 3.13886 -0.00033 1.57336 -1.56546 -1.57111 1.57326 0.00505 -3.13635 -3.13902 0.00276 0.00371 -3.13541 -3.13807 0.00599 2.11486 -1.03255 -2.11305 1.02272 -0.00006 3.13571 1.78829 -1.30449 -2.38929 0.80111 -0.30821 2.88219 -3.12483 0.01043 -0.03394 3.10132 2.12158 -2.10773 0.00872 -1.01432 1.03955 -3.12718 -2.00598 0.10981 2.23151 1.12962 -3.03778 -0.91608 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000669 0.000144 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.954675e-09 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 R31 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 12 12 16 16 16 19 19 20 20 22 22 22 26 26 26 30 2 6 7 3 16 4 11 5 8 6 9 10 30 13 14 15 30 17 18 19 20 21 22 26 23 24 25 27 28 29 31 1.3915 1.3974 1.085 1.4488 1.5073 1.441 1.3569 1.3735 1.0844 1.4116 1.0841 1.0861 1.2902 1.0946 1.0947 1.0912 1.5144 1.0948 1.0923 1.5178 1.3431 1.0896 1.5096 1.5077 1.0986 1.0981 1.0942 1.0985 1.0927 1.0976 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 13 14 14 15 2 2 2 17 17 18 16 16 20 19 19 22 20 20 20 23 23 24 20 20 20 27 27 28 11 11 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 20 20 20 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 6 7 7 3 16 16 4 11 11 5 8 8 6 9 9 5 10 10 14 15 30 15 30 30 17 18 19 18 19 19 20 21 21 22 26 26 23 24 25 24 25 25 27 28 29 28 29 29 12 31 31 121.0107 119.4398 119.5492 117.2395 121.0832 121.5987 120.7386 120.5347 118.7266 119.8057 118.5593 121.6349 119.0859 120.7761 120.138 122.1148 118.8651 119.02 108.1531 109.4481 108.9749 109.4144 108.8759 111.8969 110.4445 109.1087 108.1713 107.4951 109.8864 111.7417 127.1937 114.1808 118.5691 120.4495 125.1315 114.4182 110.4621 110.6707 112.307 106.4862 108.3306 108.3746 110.0485 113.9246 110.3359 107.8258 106.4777 107.9222 125.4645 116.7883 117.7465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 3 11 30 17 -1 180.2828 -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 6 6 7 7 2 2 7 7 1 1 16 16 1 1 1 3 3 3 2 2 11 11 2 2 4 4 3 3 8 8 4 4 9 9 13 13 14 14 15 15 2 2 17 17 18 18 16 16 21 21 19 19 19 26 26 26 19 19 19 22 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 6 6 6 6 3 3 3 3 16 16 16 16 16 16 4 4 4 4 30 30 30 30 5 5 5 5 6 6 6 6 30 30 30 30 30 30 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 26 26 26 26 26 3 16 3 16 5 10 5 10 4 11 4 11 17 18 19 17 18 19 5 8 5 8 12 31 12 31 6 9 6 9 1 10 1 10 11 31 11 31 11 31 20 21 20 21 20 21 22 26 22 26 23 24 25 23 24 25 27 28 29 27 28 0.7394 177.5658 -179.4818 -2.6554 -0.7558 179.1027 179.4656 -0.6759 -0.2404 179.6388 -177.0493 2.8298 150.0218 32.0723 -89.6844 -33.2912 -151.2406 87.0026 -0.275 179.863 179.8437 -0.0183 90.1488 -89.6921 -90.0165 90.1426 0.2899 -179.6993 -179.8524 0.1584 0.2127 -179.6456 -179.7981 0.3436 121.1752 -59.1567 -121.0663 58.6018 -0.0002 179.6679 102.4557 -74.7505 -136.9021 45.8917 -17.6651 165.1287 -179.0478 0.5973 -1.9499 177.6952 121.5636 -120.7577 0.5047 -58.1176 59.5611 -179.1765 -114.9273 6.2978 127.8622 64.7367 -174.0382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0244785709 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.391469 0.000000 2.425033 1.448828 0.000000 2.822252 2.511927 1.440998 0.000000 2.458189 2.864756 2.435295 1.373527 0.000000 1.397385 2.427425 2.776067 2.400906 1.411626 0.000000 1.085014 2.144193 3.418149 3.906659 3.431547 2.150677 0.000000 3.906095 3.481367 2.178665 1.084431 2.150595 3.400208 4.990749 0.000000 3.432611 3.948377 3.428381 2.141439 1.084121 2.169046 4.313296 2.497058 0.000000 2.144218 3.399641 3.862145 3.378621 2.158671 1.086110 2.456837 4.294811 2.482871 0.000000 3.672835 2.436813 1.356940 2.407771 3.657658 4.132725 4.569994 2.622388 4.545235 5.218805 0.000000 5.905641 4.612678 3.735961 4.571567 5.868023 6.421961 6.697769 4.406820 6.634622 7.489391 2.495046 0.000000 6.733157 5.486676 4.430119 5.020598 6.359971 7.094534 7.595399 4.621343 7.003294 8.156634 3.187549 1.094616 0.000000 6.420852 5.068973 4.430839 5.449962 6.712224 7.114676 7.096004 5.392615 7.549621 8.179699 3.185869 1.094673 1.772889 0.000000 5.630350 4.440448 3.642603 4.405444 5.596785 6.106869 6.403690 4.315717 6.346404 7.131111 2.670180 1.091177 1.784439 1.784114 0.000000 2.524661 1.507326 2.580634 3.899968 4.371213 3.813130 2.725503 4.756631 5.454755 4.668096 2.930909 4.589228 5.599440 4.713146 4.520815 0.000000 3.375276 2.150203 2.734106 4.151352 4.874630 4.547147 3.697578 4.841185 5.945113 5.477355 2.607839 3.716687 4.776659 3.719994 3.654295 1.094772 0.000000 2.659760 2.131471 3.421525 4.616501 4.854493 4.036946 2.459322 5.551427 5.913439 4.716387 3.911114 5.403466 6.452102 5.461891 5.188914 1.092315 1.763709 0.000000 3.281099 2.450017 3.304960 4.544777 5.020090 4.484075 3.380342 5.332175 6.062429 5.280997 3.498490 5.227666 6.154949 5.245112 5.445661 1.517771 2.152340 2.173710 0.000000 3.825969 3.419835 4.451667 5.547238 5.782950 5.023031 3.588382 6.399522 6.773713 5.616107 4.799638 6.559219 7.482355 6.522250 6.774585 2.563600 3.333795 2.753503 1.343074 0.000000 3.885938 2.866255 3.246673 4.465601 5.162996 4.907394 4.210483 5.073750 6.164360 5.795122 3.112664 4.739710 5.564866 4.753980 5.158164 2.201299 2.466288 3.094799 1.089612 2.095419 0.000000 5.072935 4.671076 5.473947 6.475311 6.750643 6.109698 4.895311 7.217275 7.667737 6.665096 5.678386 7.369546 8.194188 7.275861 7.762830 3.931459 4.569357 4.246771 2.477460 1.509618 2.651930 0.000000 5.195807 5.052764 5.863700 6.676345 6.769889 6.075731 4.961209 7.438430 7.596164 6.490897 6.245856 8.148460 8.938975 8.155617 8.515136 4.572510 5.351434 4.838717 3.205421 2.155327 3.418827 1.098602 0.000000 5.942583 5.524189 6.395697 7.475485 7.764569 7.060196 5.650201 8.225377 8.704548 7.586202 6.518035 7.994591 8.847486 7.768004 8.396811 4.579131 5.118093 4.740396 3.202898 2.157602 3.428981 1.098145 1.759994 0.000000 5.392871 4.789714 5.319258 6.312199 6.764563 6.342645 5.424925 6.919546 7.662274 7.008889 5.319561 6.892270 7.625160 6.792491 7.418709 4.125469 4.594457 4.678440 2.609674 2.174931 2.312673 1.094244 1.777763 1.777884 0.000000 3.905266 3.924640 5.224241 6.222355 6.183121 5.134137 3.260374 7.195013 7.139240 5.492621 5.802644 7.584221 8.570552 7.556755 7.623531 3.128335 4.016139 2.764115 2.531344 1.507735 3.500984 2.536545 2.790448 2.804345 3.490354 0.000000 3.920628 4.258638 5.534070 6.325303 6.081371 4.954151 3.195834 7.320146 6.940175 5.133259 6.284996 8.283359 9.228373 8.360433 8.311792 3.814901 4.814188 3.501315 3.207404 2.148364 4.095297 2.834704 2.645299 3.222187 3.823071 1.098478 0.000000 3.450792 3.543027 4.949832 5.956143 5.872520 4.750044 2.691877 6.970676 6.846213 5.095324 5.600381 7.303715 8.331172 7.304281 7.194116 2.746597 3.618751 2.053888 2.727990 2.191690 3.808505 3.499780 3.824351 3.787576 4.346150 1.092703 1.770746 0.000000 4.975217 4.929975 6.213791 7.275388 7.275294 6.220231 4.286627 8.229990 8.236144 6.549042 6.675727 8.266867 9.270908 8.114064 8.339762 3.951501 4.691384 3.507623 3.277155 2.151297 4.161731 2.746189 3.056807 2.564015 3.768078 1.097558 1.759326 1.771086 0.000000 4.914660 3.608147 2.647128 3.568612 4.884603 5.422694 5.750999 3.505862 5.702137 6.508748 1.290196 1.514395 2.137658 2.136431 2.171773 3.724577 3.099607 4.708287 4.115419 5.436034 3.509269 6.153216 6.845128 6.888343 5.634015 6.572668 7.169322 6.431036 7.328281 0.000000 5.478910 4.187234 3.287460 4.149685 5.449780 5.994460 6.284195 4.025236 6.236640 7.069323 2.032569 2.242832 2.577170 2.572446 3.134802 4.190709 3.657599 5.238128 4.189171 5.421084 3.349386 5.875227 6.566391 6.593879 5.191090 6.718204 7.295736 6.750435 7.417237 1.093286 0.000000 0.7782052 0.4692102 0.3298309 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= 230 RedAO= T EigKep= 4.11D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 243 243 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -543.491312412057 -543.491312412 1 5.398403523316e+02 -2.864523802935e+03 9.704201005737e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=362131365. IVT= 203564 IEndB= 203564 NGot= 5502926848 MDV= 5149860390 LenX= 5149860390 LenY= 5149800413 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. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. MDV= 5502926304 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=366168214. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.38D-15 1.04D-09 XBig12= 3.28D+02 1.23D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.38D-15 1.04D-09 XBig12= 3.27D+01 1.59D+00. 93 vectors produced by pass 2 Test12= 9.38D-15 1.04D-09 XBig12= 3.16D-01 8.14D-02. 93 vectors produced by pass 3 Test12= 9.38D-15 1.04D-09 XBig12= 1.03D-03 4.06D-03. 93 vectors produced by pass 4 Test12= 9.38D-15 1.04D-09 XBig12= 9.74D-07 1.15D-04. 60 vectors produced by pass 5 Test12= 9.38D-15 1.04D-09 XBig12= 5.98D-10 2.77D-06. 4 vectors produced by pass 6 Test12= 9.38D-15 1.04D-09 XBig12= 3.86D-13 7.25D-08. 1 vectors produced by pass 7 Test12= 9.38D-15 1.04D-09 XBig12= 3.67D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 530 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.190 0.619 283.629 6.826 4.774 115.480 256.746 16.513 340.249 15.195 -1.003 140.132 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1972.200S 2022-10-19T12:22:27.000 -10.25741 -10.23659 -10.23580 -10.22172 -10.21852 -10.21184 -10.19906 -10.18664 -10.18343 -0.92815 -0.86779 -0.84656 -0.81723 -0.81340 -0.75787 -0.72990 -0.70574 -0.68577 -0.67245 -0.63895 -0.59181 -0.54882 -0.54177 -0.52754 -0.52075 -0.48486 -0.47524 -0.47395 -0.46527 -0.46362 -0.45459 -0.44266 -0.42476 -0.41860 -0.41709 -0.40730 -0.39681 -0.39395 -0.38620 -0.37715 -0.35377 -0.33457 -0.32535 -0.30351 -0.25639 -0.16321 -0.05334 -0.03376 -0.02503 0.01031 0.06361 0.08192 0.08272 0.10187 0.10244 0.11077 0.12489 0.12799 0.13419 0.13752 0.14647 0.14699 0.15804 0.15955 0.16549 0.17783 0.18689 0.20378 0.20502 0.21453 0.22235 0.23127 0.24071 0.26933 0.28310 0.29504 0.31140 0.31389 0.37873 0.40226 0.43250 0.44936 0.45145 0.46910 0.47591 0.48164 0.50308 0.51064 0.51453 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2.65811 2.68817 2.72262 2.80034 2.84125 2.86268 2.87730 3.02273 3.11515 3.20850 3.39907 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C C C C C C H H H H C C H H H C H H C C H C H H H C H H H C H -0.182477 0.226687 -0.031864 -0.076614 -0.134241 -0.070463 0.191886 0.208612 0.197427 0.206444 0.295507 -0.478169 0.209280 0.208977 0.197415 -0.410553 0.183468 0.191157 -0.181565 0.201906 0.139738 -0.513322 0.166165 0.167293 0.161798 -0.523791 0.172697 0.160563 0.171447 -0.308712 0.253306 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 16 19 20 22 26 30 C C C C C C C C C C C C C C 0.009408 0.226687 -0.031864 0.131998 0.063186 0.135981 0.295507 0.137503 -0.035929 -0.041826 0.201906 -0.018066 -0.019084 -0.055406 1.00000 1.51798414e+00 -1.33786711e+00 -1.49487910e-01 2.26190288e+02 6.18507398e-01 2.83628959e+02 6.82645203e+00 4.77361631e+00 1.15480222e+02 -0.0010 -0.0008 -0.0006 3.7823 11.3461 18.1068 27.9836 40.7124 64.1334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3835 39.1777 64.0358 74.0842 89.2046 155.3366 157.3498 161.1289 193.1293 201.9108 235.4204 254.1052 295.4283 382.4362 401.5741 423.5374 449.4562 467.4495 495.7619 538.6312 553.0772 588.3870 638.1513 720.9100 739.4270 778.7732 792.8132 799.5471 824.6566 873.6531 910.7208 943.6073 963.1032 979.6632 1000.0020 1020.7431 1027.4916 1041.5190 1060.2051 1062.5154 1078.2150 1115.4317 1122.1782 1132.3454 1187.8976 1199.8364 1210.6231 1221.4116 1256.6341 1313.5418 1327.5524 1350.5152 1397.7457 1400.6331 1419.3098 1437.1731 1445.5047 1480.6200 1492.5206 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