Gaussian 09 GINC-KIMIK2170 EGARCIAP ts EM64L-G09RevD.01 9-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 24 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FTS #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 154.10180000000003 1 1 AuxInfo=1/0/N:1;3;10;11;12;13;15;17;21;2;7;20;4;5;6;8;9;14;16;18;19;22;23;24/rA:24nC0N0C0H0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3895,2.1408,-.0011;.2116,3.2019,-.0008;-1.7303,3.0617,-.0098;-2.2177,2.7641,-.939;-2.2284,2.7694,.9156;-1.5932,4.146,-.0121;2.4338,2.7098,.0095;2.8054,3.1696,-.7523;2.7981,3.1482,.7873;-.3902,.699,.0001;.843,.023,-.0095;-1.6057,-.0039,.0092;.8423,-1.3639,-.0096;1.7685,.5866,-.0167;-1.5839,-1.3899,.0098;-2.5572,.5171,.0169;-.3633,-2.0666,.0002;1.7846,-1.8998,-.0179;-2.5156,-1.9437,.0174;-.3483,-3.4966,.0008;1.0048,-3.9591,-.0012;1.519,-3.5612,.8486;1.0163,-5.0282,.0433;1.4915,-3.6342,-.8969; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18095.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd 6-31+g(d, 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 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=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/5=1,8=7,11=1,14=-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 ts 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 14 12 1 1 1 16 1 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 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 (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 1 1 1 2 3 3 3 7 7 7 10 10 11 11 12 12 13 13 15 15 17 20 21 21 21 2 3 10 7 4 5 6 8 9 14 11 12 13 14 15 16 17 18 17 19 20 21 22 23 24 1.2195 1.6266 1.4418 2.276 1.0907 1.0908 1.093 0.9643 0.9643 2.2252 1.4064 1.4042 1.3869 1.0836 1.3861 1.0848 1.3954 1.0841 1.3957 1.0839 1.43 1.43 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 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 2 2 3 1 1 1 1 4 4 5 2 2 2 8 8 9 1 1 11 10 10 13 10 10 15 11 11 17 7 12 12 17 13 13 15 17 20 20 20 22 22 23 1 1 1 2 3 3 3 3 3 3 7 7 7 7 7 7 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 17 17 17 20 21 21 21 21 21 21 3 10 10 7 4 5 6 5 6 6 8 9 14 9 14 14 11 12 12 13 14 14 15 16 16 17 18 18 11 17 19 19 15 20 20 21 22 23 24 23 24 24 85.0504 150.4973 124.4521 107.0449 102.6209 102.7189 117.277 116.4556 108.9609 108.9628 105.6448 105.9189 85.0869 105.9478 124.1165 123.799 118.7013 120.0702 121.2285 118.6982 119.9282 121.3736 119.1406 121.2566 119.6027 120.2689 119.5881 120.1429 138.7262 119.9052 119.8257 120.269 120.7586 119.6395 119.6019 109.4712 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 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 3 10 2 2 2 10 10 10 2 2 3 3 1 1 1 2 8 9 1 1 12 12 1 1 11 11 10 10 14 14 10 13 10 10 16 16 11 11 18 18 12 12 19 19 13 15 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 20 20 20 2 2 3 3 3 3 3 3 10 10 10 10 7 7 7 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 15 15 17 17 17 17 17 17 17 17 20 20 21 21 21 7 7 4 5 6 4 5 6 11 12 11 12 8 9 14 11 11 11 13 14 13 14 15 16 15 16 17 18 17 18 7 7 17 19 17 19 15 20 15 20 13 20 13 20 21 21 22 23 24 -179.9577 -0.1443 119.367 -119.3975 0.0211 -60.5215 60.7139 -179.8675 -0.5857 179.4816 179.1888 -0.7439 124.8115 -123.0662 0.719 -1.5468 -107.1335 104.3397 -179.9454 0.0553 -0.0134 179.9872 179.9833 -0.0834 0.0523 179.9855 -0.0193 179.9449 179.98 -0.0558 1.2229 -178.7765 -0.058 179.9685 -179.9924 0.0341 0.0132 -179.9646 -179.9508 0.0714 0.0263 -179.9959 179.9997 -0.0225 0.3565 -179.6216 57.4977 177.4977 -62.5023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 7.00e-02 1.00e-07 1.00e-06 126 144 0.10000e-02 0.10000e-05 F 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 288 RedAO= T EigKep= 1.57D-06 NBF= 288 NBsUse= 287 1.00D-06 EigRej= 6.05D-07 NBFU= 287 Berny optimization. saddle point Step number 26 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00402 0.00034 0.00362 0.00458 0.00516 0.00649 0.00839 0.00997 0.01065 0.01228 0.01467 0.01854 0.02044 0.02082 0.02126 0.02319 0.02524 0.02847 0.03054 0.03593 0.03995 0.05226 0.05274 0.07115 0.07632 0.09224 0.09344 0.10563 0.11259 0.11879 0.12403 0.13438 0.13866 0.14664 0.14707 0.17109 0.17479 0.18253 0.18836 0.19046 0.19493 0.24149 0.26517 0.28950 0.33046 0.33221 0.35331 0.35430 0.35742 0.35769 0.36171 0.37223 0.37475 0.37938 0.39227 0.39716 0.40105 0.40881 0.42745 0.46702 0.47307 0.52034 0.54588 0.55665 0.81397 0.82142 8.551166008e-10 0.00000000e+00 Linear search 1 2 0.00034297 0.00000012 0.00000009 0.00000002 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 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 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 2.32791 3.03101 2.70364 4.13481 2.06118 2.06118 2.06569 1.82366 1.82367 4.18930 2.66096 2.66960 2.61015 2.04710 2.59440 2.05004 2.65968 2.04541 2.66604 2.04776 2.50644 2.69886 2.06731 2.05554 2.06731 1.53419 2.58364 2.16535 1.89721 1.81347 1.81354 2.02124 2.01914 1.89956 1.89956 1.79139 1.79171 1.51608 1.85053 2.17963 2.17862 2.09171 2.10190 2.08957 2.09813 2.09053 2.09453 2.09650 2.11209 2.07459 2.09114 2.07943 2.11261 2.38719 2.09633 2.11781 2.06904 2.09470 2.17335 2.01514 2.09410 1.93042 1.83968 1.93037 1.91457 1.93207 1.91459 3.14156 -0.00011 2.08206 -2.08190 0.00011 -1.05948 1.05974 -3.14144 -0.00035 3.14132 3.14116 -0.00036 2.18350 -2.18158 0.00046 -0.00094 -1.80274 1.80114 -3.14155 0.00003 -0.00003 3.14155 -3.14159 -0.00005 0.00007 -3.14157 -0.00005 3.14151 3.14156 -0.00007 0.00073 -3.14088 -0.00004 3.14157 -3.14159 0.00003 0.00008 -3.14150 -3.14147 0.00013 -0.00003 3.14155 3.14154 -0.00006 0.00000 -3.14158 1.07304 3.14118 -1.07386 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00041 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00001 0.00001 0.00000 0.00000 -0.00010 0.00007 0.00004 -0.00005 -0.00002 -0.00003 0.00003 0.00003 -0.00001 0.00000 0.00017 -0.00011 -0.00009 -0.00001 -0.00035 0.00038 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00010 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00008 0.00010 -0.00006 -0.00004 -0.00005 -0.00007 -0.00006 -0.00006 0.00031 0.00029 0.00033 0.00031 -0.00080 -0.00080 -0.00044 0.00097 0.00086 0.00081 0.00001 0.00006 0.00003 0.00008 -0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00005 -0.00004 0.00000 -0.00081 -0.00076 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00008 -0.00004 0.00003 0.00000 0.00003 0.00000 -0.00018 -0.00015 0.00013 0.00013 0.00012 -0.00003 0.00003 -0.00002 0.00041 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00001 0.00001 0.00000 0.00000 -0.00010 0.00007 0.00004 -0.00005 -0.00002 -0.00003 0.00003 0.00003 -0.00001 0.00000 0.00017 -0.00011 -0.00009 -0.00001 -0.00035 0.00038 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00010 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00008 0.00010 -0.00006 -0.00004 -0.00005 -0.00007 -0.00006 -0.00006 0.00031 0.00029 0.00033 0.00031 -0.00080 -0.00080 -0.00044 0.00097 0.00086 0.00081 0.00001 0.00006 0.00003 0.00008 -0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00005 -0.00004 0.00000 -0.00081 -0.00076 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00008 -0.00004 0.00003 0.00000 0.00003 0.00000 -0.00018 -0.00015 0.00013 0.00013 0.00012 2.32788 3.03104 2.70362 4.13523 2.06118 2.06118 2.06569 1.82366 1.82366 4.18927 2.66096 2.66960 2.61015 2.04711 2.59440 2.05004 2.65968 2.04541 2.66605 2.04776 2.50653 2.69885 2.06731 2.05554 2.06731 1.53409 2.58371 2.16538 1.89716 1.81345 1.81350 2.02127 2.01918 1.89955 1.89957 1.79156 1.79160 1.51600 1.85052 2.17928 2.17900 2.09168 2.10192 2.08958 2.09812 2.09052 2.09454 2.09650 2.11209 2.07460 2.09114 2.07942 2.11263 2.38729 2.09633 2.11782 2.06904 2.09471 2.17334 2.01514 2.09410 1.93042 1.83966 1.93038 1.91457 1.93208 1.91459 -3.14155 -0.00001 2.08201 -2.08194 0.00006 -1.05955 1.05969 -3.14150 -0.00004 -3.14158 3.14149 -0.00005 2.18270 -2.18238 0.00002 0.00003 -1.80188 1.80196 -3.14154 0.00008 0.00000 -3.14156 3.14158 -0.00005 0.00003 -3.14159 -0.00004 3.14155 3.14152 -0.00007 -0.00008 3.14155 -0.00003 3.14158 -3.14159 0.00002 0.00004 -3.14151 -3.14155 0.00008 -0.00001 3.14155 3.14157 -0.00007 -0.00018 3.14145 1.07318 3.14131 -1.07373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000002 0.001256 0.000343 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.959176e-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 1 1 1 2 3 3 3 7 7 7 10 10 11 11 12 12 13 13 15 15 17 20 21 21 21 2 3 10 7 4 5 6 8 9 14 11 12 13 14 15 16 17 18 17 19 20 21 22 23 24 1.2319 1.6039 1.4307 2.188 1.0907 1.0907 1.0931 0.965 0.965 2.2169 1.4081 1.4127 1.3812 1.0833 1.3729 1.0848 1.4074 1.0824 1.4108 1.0836 1.3264 1.4282 1.094 1.0877 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 1 4 4 5 2 2 2 8 8 9 1 1 11 10 10 13 10 10 15 11 11 17 7 12 12 17 13 13 15 17 20 20 20 22 22 23 1 1 1 2 3 3 3 3 3 3 7 7 7 7 7 7 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 17 17 17 20 21 21 21 21 21 21 3 10 10 7 4 5 6 5 6 6 8 9 14 9 14 14 11 12 12 13 14 14 15 16 16 17 18 18 11 17 19 19 15 20 20 21 22 23 24 23 24 24 87.9028 148.0319 124.0653 108.7022 103.9044 103.9079 115.8083 115.6883 108.8366 108.837 102.6389 102.6575 86.8651 106.0274 124.8835 124.826 119.8463 120.4302 119.7235 120.2138 119.7784 120.0078 120.1208 121.0138 118.8654 119.8135 119.1428 121.0437 136.776 120.1109 121.3416 118.5474 120.0174 124.5238 115.4589 119.9831 110.6047 105.4059 110.6023 109.6966 110.6996 109.6978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3 10 2 2 2 10 10 10 2 2 3 3 1 1 1 2 8 9 1 1 12 12 1 1 11 11 10 10 14 14 10 13 10 10 16 16 11 11 18 18 12 12 19 19 13 15 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 20 20 2 2 3 3 3 3 3 3 10 10 10 10 7 7 7 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 15 15 17 17 17 17 17 17 17 17 20 20 21 21 7 7 4 5 6 4 5 6 11 12 11 12 8 9 14 11 11 11 13 14 13 14 15 16 15 16 17 18 17 18 7 7 17 19 17 19 15 20 15 20 13 20 13 20 21 21 22 23 -180.002 -0.0062 119.2934 -119.2839 0.0063 -60.7039 60.7188 -179.9911 -0.02 -180.0159 179.9749 -0.0209 125.1056 -124.9955 0.0263 -0.0539 -103.2891 103.1978 -179.9975 0.0016 -0.0017 -180.0025 180.0001 -0.0028 0.0043 -179.9987 -0.0027 179.995 179.9982 -0.0041 0.0419 180.0411 -0.0024 179.9989 -179.9996 0.0017 0.0045 -179.9949 -179.9931 0.0074 -0.0019 179.9976 179.9968 -0.0037 0.0 180.0006 61.4809 179.9766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0127926655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10180000000003 AuxInfo=1/0/N:1;3;10;11;12;13;15;17;21;2;7;20;4;5;6;8;9;14;16;18;19;22;23;24/rA:24nC0N0C0H0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3895,2.1408,-.0011;.2116,3.2019,-.0007;-1.7303,3.0617,-.0098;-2.2177,2.7641,-.939;-2.2284,2.7693,.9156;-1.5932,4.1461,-.0121;2.4338,2.7098,.0095;2.8055,3.1696,-.7523;2.7981,3.1482,.7873;-.3902,.699,.0001;.843,.023,-.0096;-1.6057,-.0039,.0092;.8423,-1.3639,-.0096;1.7685,.5866,-.0167;-1.5839,-1.3899,.0098;-2.5572,.5171,.0169;-.3633,-2.0666,.0002;1.7846,-1.8997,-.0179;-2.5156,-1.9437,.0174;-.3484,-3.4966,.0008;1.0048,-3.9591,-.0012;1.519,-3.5612,.8486;1.0163,-5.0282,.0433;1.4915,-3.6342,-.8969; 0.000000 1.219518 0.000000 1.626571 1.946964 0.000000 2.147254 2.640801 1.090721 0.000000 2.148684 2.642044 1.090799 1.854615 0.000000 2.338784 2.036874 1.092995 1.777366 1.777449 0.000000 2.880023 2.275989 4.178902 4.747539 4.749733 4.275449 0.000000 3.439502 2.700687 4.597345 5.042990 5.318013 4.566101 0.964296 0.000000 3.434695 2.704412 4.598807 5.318505 5.042393 4.573649 0.964272 1.539694 0.000000 1.441829 2.574251 2.716263 2.913139 2.916044 3.650945 3.466738 4.108779 4.096795 0.000000 2.450424 3.241076 3.981923 4.212616 4.222803 4.789058 3.122513 3.782080 3.771543 1.406419 0.000000 2.465636 3.685146 3.068210 2.989278 2.983334 4.150059 4.866393 5.487211 5.471297 1.404154 2.448953 0.000000 3.714941 4.609228 5.118993 5.221899 5.231523 6.024242 4.373674 4.995890 4.981977 2.403093 1.386911 2.800439 0.000000 2.659476 3.043705 4.285731 4.634902 4.648507 4.895996 2.225200 2.878956 2.875510 2.161686 1.083598 3.425571 2.159288 0.000000 3.727294 4.930381 4.454006 4.307847 4.305206 5.535973 5.740149 6.374651 6.356172 2.405924 2.808299 1.386108 2.426381 3.891744 0.000000 2.708501 3.856834 2.675752 2.465389 2.447152 3.754958 5.451417 6.032043 6.016306 2.174683 3.436045 1.084824 3.885248 4.326376 2.140963 0.000000 4.207560 5.299836 5.307397 5.259009 5.263393 6.333272 5.535181 6.166467 6.148879 2.765781 2.412820 2.407995 1.395407 3.403567 1.395729 3.389553 0.000000 4.588395 5.338701 6.080323 6.214419 6.227030 6.925415 4.655158 5.223023 5.211281 3.388768 2.140905 3.884470 1.084069 2.486383 3.407013 4.969260 2.154442 0.000000 4.604785 5.823687 5.066668 4.813162 4.806433 6.159257 6.793493 7.419688 7.399726 3.391380 3.892160 2.142567 3.407653 4.975632 1.083894 2.461083 2.155921 4.300604 0.000000 5.637551 6.721852 6.702264 6.601035 6.605519 7.743335 6.801449 7.412929 7.394059 4.195781 3.715720 3.712059 2.442480 4.599284 2.442291 4.581303 1.430000 2.664539 2.666217 0.000000 6.257292 7.204859 7.534748 7.514390 7.521045 8.511381 6.820382 7.390937 7.372418 4.862543 3.985399 4.739010 2.600293 4.609465 3.647250 5.720505 2.335180 2.202178 4.056529 1.430000 0.000000 6.072704 6.940523 7.426790 7.560974 7.356839 8.356339 6.392762 7.037213 6.830586 4.744952 3.746969 4.808566 2.454080 4.244464 3.878924 5.825730 2.548806 1.892592 4.425506 2.051796 1.070000 0.000000 7.305661 8.269444 8.543530 8.493717 8.490567 9.538267 7.866832 8.428382 8.401288 5.897504 5.054367 5.667341 3.668722 5.665219 4.472052 6.596960 3.267360 3.221958 4.689246 2.051796 1.070000 1.747303 0.000000 6.139332 7.012381 7.483403 7.395822 7.624151 8.416065 6.477355 6.931022 7.109484 4.808524 3.818717 4.857194 2.522462 4.320449 3.913719 5.870236 2.588844 1.966453 4.444170 2.051796 1.070000 1.747303 1.747303 0.000000 1.7666730 0.4896680 0.3860221 -10.52278 -10.49724 -10.47998 -10.47420 -10.45579 -10.45285 -10.45242 -1.28772 -1.28456 -1.26839 -1.12614 -1.03057 -1.01622 -0.99892 -0.93266 -0.88516 -0.85851 -0.80723 -0.78903 -0.76285 -0.74349 -0.73413 -0.71628 -0.71193 -0.68581 -0.68037 -0.67523 -0.66563 -0.64397 -0.63893 -0.62946 -0.61699 -0.60458 -0.59307 -0.56198 -0.54670 -0.54008 -0.48966 -0.45685 -0.19800 -0.15523 -0.09423 -0.06410 -0.04559 -0.03502 -0.03084 -0.02756 -0.02127 -0.01908 -0.00709 0.00231 0.01086 0.01331 0.02605 0.02646 0.03092 0.03696 0.03789 0.04543 0.05729 0.06204 0.06638 0.06820 0.07397 0.08072 0.08726 0.09430 0.09475 0.10541 0.10618 0.11665 0.11714 0.12250 0.12841 0.13648 0.13874 0.14502 0.15314 0.15475 0.16219 0.16441 0.17478 0.17804 0.18124 0.18419 0.19532 0.19904 0.20075 0.20645 0.20795 0.21384 0.21947 0.23021 0.24363 0.24552 0.25423 0.25509 0.26270 0.26733 0.27538 0.28143 0.28936 0.30463 0.30588 0.31301 0.32600 0.33973 0.34726 0.38551 0.40722 0.45537 0.47312 0.51586 0.53970 0.55440 0.58995 0.59750 0.60966 0.62277 0.63158 0.64911 0.65129 0.66919 0.67071 0.68537 0.68920 0.70062 0.70952 0.72516 0.74867 0.77090 0.77160 0.83243 0.84385 0.85103 0.86600 0.87327 0.87483 0.89270 0.89694 0.90465 0.92479 0.93356 0.93561 0.94298 0.98354 0.99491 1.01751 1.02448 1.03155 1.05781 1.05884 1.07535 1.08874 1.09955 1.11927 1.12886 1.13811 1.14534 1.15428 1.16311 1.16790 1.18213 1.19951 1.23346 1.25936 1.26039 1.26812 1.27937 1.29480 1.31345 1.32651 1.34137 1.34323 1.38697 1.42081 1.43047 1.43428 1.44367 1.53209 1.57093 1.58486 1.59719 1.62067 1.64171 1.64512 1.66396 1.73033 1.75580 1.78278 1.80680 1.81268 1.81864 1.85953 1.86607 1.88529 1.88862 1.89965 1.90465 1.94185 1.94331 1.94610 1.97535 1.98509 1.98831 2.00550 2.01293 2.02215 2.08524 2.08560 2.12107 2.12829 2.17692 2.18416 2.18634 2.21181 2.22157 2.25244 2.25551 2.29037 2.33104 2.35302 2.36021 2.38038 2.40079 2.40992 2.43112 2.46486 2.46968 2.49476 2.52112 2.53278 2.53816 2.54777 2.56438 2.56896 2.57963 2.59190 2.59965 2.61436 2.68041 2.69180 2.69306 2.71328 2.75103 2.76147 2.82839 2.83838 2.86202 2.87268 2.88249 2.98016 2.98400 3.01515 3.02649 3.10939 3.16069 3.19353 3.24911 3.29845 3.29875 3.33015 3.34154 3.35611 3.38398 3.45442 3.46235 3.50358 3.51774 3.79079 4.09846 4.24082 4.25738 4.29334 4.31683 4.35007 4.41612 4.44103 4.46795 4.59893 4.60914 4.85528 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 C N C H H H O H H C C C C H C H C H H O C H H H -1.243757 0.016650 -0.455795 0.255729 0.254957 0.275329 -0.707663 0.405061 0.405168 1.606435 0.470290 -0.556339 0.318070 0.226024 -0.587357 0.179540 -0.298285 0.181557 0.210046 -0.308394 -0.165697 0.156769 0.197603 0.164059 1.00000 0.4923 6.9410 0.0133 6.9585 -41.4496 -23.8412 -68.5448 -5.7207 0.0494 0.0121 3.1623 20.7707 -23.9330 -5.7207 0.0494 0.0121 23.1337 68.1499 0.0547 43.3997 57.5923 0.3367 10.1943 14.1337 0.0706 0.4354 -597.5931 -1948.8133 -84.8080 129.7483 0.3622 -61.8383 -1.7613 0.6400 0.7686 -290.9957 -123.2003 -420.7991 0.4982 0.7115 22.2934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10180000000003 AuxInfo=1/0/N:1;3;10;11;12;13;15;17;21;2;7;20;4;5;6;8;9;14;16;18;19;22;23;24/rA:24nC0N0C0H0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3883,2.1848,-.0014;.2306,3.2499,-.0026;-1.7447,3.0407,-.001;-2.2435,2.7418,-.9238;-2.2421,2.7433,.923;-1.622,4.1269,-.002;2.375,2.8154,-.0038;2.689,3.3037,-.7747;2.6901,3.3032,.767;-.343,.7548,-.0005;.8999,.093,-.0014;-1.5379,.0011,.0013;.9524,-1.2873,-.0006;1.8167,.67,-.0029;-1.4871,-1.3709,.0022;-2.5067,.4893,.0021;-.2413,-2.033,.0012;1.9171,-1.778,-.0015;-2.3911,-1.9684,.0036;-.2998,-3.358,.0022;.9045,-4.1257,.0014;1.4929,-3.9197,.9004;.5845,-5.1653,.003;1.4905,-3.9215,-.8995; 0.000000 1.231877 0.000000 1.603940 1.986336 0.000000 2.145489 2.688468 1.090731 0.000000 2.145536 2.688430 1.090729 1.846832 0.000000 2.300903 2.049693 1.093115 1.776093 1.776097 0.000000 2.834368 2.188049 4.125920 4.709876 4.709827 4.206731 0.000000 3.364454 2.577382 4.508389 4.966637 5.245216 4.456423 0.965040 0.000000 3.364163 2.577643 4.508446 5.245399 4.966333 4.456890 0.965042 1.541711 0.000000 1.430705 2.560228 2.681475 2.900492 2.900646 3.606559 3.410894 4.036029 4.035268 0.000000 2.456613 3.227128 3.960199 4.212864 4.213220 4.757400 3.096439 3.756013 3.755160 1.408118 0.000000 2.467788 3.698950 3.046652 2.977492 2.977459 4.126688 4.819894 5.419935 5.419036 1.412690 2.439482 0.000000 3.721884 4.594249 5.099608 5.224935 5.225305 5.995101 4.342348 4.969085 4.968051 2.418281 1.381230 2.803822 0.000000 2.675107 3.028466 4.278283 4.650340 4.650769 4.875943 2.216884 2.879748 2.879137 2.161353 1.083279 3.420584 2.139602 0.000000 3.721524 4.929685 4.419096 4.282990 4.283045 5.499441 5.695677 6.316188 6.315099 2.413937 2.800033 1.372896 2.440893 3.883259 0.000000 2.713349 3.887620 2.662786 2.449602 2.449248 3.743675 5.407591 5.959789 5.958988 2.179866 3.429515 1.084835 3.888612 4.327104 2.121250 0.000000 4.220283 5.303908 5.291752 5.259612 5.259843 6.312744 5.509254 6.137448 6.136296 2.789590 2.412826 2.412181 1.407444 3.397222 1.410810 3.390242 0.000000 4.584616 5.303290 6.052244 6.212171 6.212637 6.884352 4.616232 5.197846 5.196868 3.394625 2.129664 3.886188 1.082385 2.450115 3.428456 4.970990 2.173398 0.000000 4.610822 5.839820 5.050620 4.802909 4.802866 6.143623 6.752811 7.362554 7.361425 3.407338 3.883214 2.146330 3.412138 4.966490 1.083630 2.460365 2.150772 4.312400 0.000000 5.543485 6.629188 6.559847 6.468684 6.468895 7.600831 6.728022 7.342680 7.341433 4.113016 3.653562 3.580007 2.419932 4.550224 2.314807 4.435294 1.326350 2.722357 2.510858 0.000000 6.441481 7.406304 7.640380 7.611095 7.611399 8.630675 7.095147 7.679973 7.678729 5.037355 4.218622 4.795349 2.838794 4.881650 3.648082 5.738791 2.385827 2.556704 3.938866 1.428173 0.000000 6.451068 7.335664 7.729298 7.852684 7.638501 8.675542 6.852523 7.510882 7.322661 5.102232 4.155268 5.036535 2.834351 4.688905 4.022890 6.020192 2.715808 2.362175 4.438174 2.082333 1.093971 0.000000 7.414132 8.422634 8.530167 8.448627 8.448799 9.550596 8.179089 8.761098 8.759725 5.992270 5.267682 5.585339 3.895415 5.963954 4.323084 6.444332 3.239338 3.639945 4.367416 2.012026 1.087744 1.783840 0.000000 6.451616 7.336330 7.729625 7.638341 7.853310 8.675903 6.853571 7.325017 7.510906 5.102745 4.155908 5.036832 2.834945 4.689640 4.023044 6.020425 2.716080 2.362848 4.438127 2.082303 1.093971 1.799886 1.783853 0.000000 1.8458211 0.4807896 0.3840727 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= 287 287 287 287 287 MxSgAt= 24 MxSgA2= 24. 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= 288 RedAO= T EigKep= 1.70D-06 NBF= 288 NBsUse= 287 1.00D-06 EigRej= 7.17D-07 NBFU= 287 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= 287 287 287 287 287 MxSgAt= 24 MxSgA2= 24. 1 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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. MDV= 2952789485 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1744009704. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 69 vectors produced by pass 0 Test12= 1.43D-14 1.33D-09 XBig12= 2.07D-01 1.38D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.43D-14 1.33D-09 XBig12= 2.32D-02 4.71D-02. 69 vectors produced by pass 2 Test12= 1.43D-14 1.33D-09 XBig12= 1.06D-03 6.95D-03. 69 vectors produced by pass 3 Test12= 1.43D-14 1.33D-09 XBig12= 9.39D-06 4.50D-04. 69 vectors produced by pass 4 Test12= 1.43D-14 1.33D-09 XBig12= 5.84D-08 3.22D-05. 69 vectors produced by pass 5 Test12= 1.43D-14 1.33D-09 XBig12= 3.98D-10 2.53D-06. 69 vectors produced by pass 6 Test12= 1.43D-14 1.33D-09 XBig12= 4.68D-12 3.10D-07. 57 vectors produced by pass 7 Test12= 1.43D-14 1.33D-09 XBig12= 2.59D-13 8.46D-08. 26 vectors produced by pass 8 Test12= 1.43D-14 1.33D-09 XBig12= 6.69D-15 1.30D-08. 7 vectors produced by pass 9 Test12= 1.43D-14 1.33D-09 XBig12= 3.75D-16 2.09D-09. 2 vectors produced by pass 10 Test12= 1.43D-14 1.33D-09 XBig12= 1.59D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 575 with 75 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 150.344 4.151 184.350 -0.207 -0.018 79.862 1.93670002e-01 2.73080656e+00 5.22765097e-03 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 7 6 1 1 1 8 1 1 6 6 6 6 1 6 1 6 1 1 8 6 1 1 1 -0.000957691 -0.007329106 -0.000022923 0.000550034 0.003381366 0.000002213 0.000325298 0.000000306 -0.000014775 -0.000042349 0.000086143 0.000096579 0.000086341 0.000109442 -0.000089314 0.000057075 -0.000129443 0.000025328 0.000798352 -0.000314139 -0.000024390 -0.000155854 0.000035829 0.000088081 -0.000133360 0.000060929 -0.000065412 0.001756036 0.010323124 -0.000017415 -0.004298268 -0.004636384 0.000103137 0.002556069 -0.009773973 0.000000159 0.007882169 0.013499669 -0.000389982 0.000315150 -0.000760769 -0.000014152 -0.009852710 0.001713156 -0.000011392 -0.000132966 -0.001341521 -0.000020921 0.003598647 -0.055628619 -0.000180024 -0.002492118 0.010273691 -0.000390672 0.001047788 -0.001808487 0.000001307 0.003008806 0.063870332 0.000552604 -0.014705144 -0.008402217 0.000210813 0.008860805 -0.000231508 0.014716844 -0.006761102 -0.013192406 0.000555494 0.008688990 0.000194586 -0.015111186 0.063870332 0.011232782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -554.880125678620 -554.880132441294 -0.000006762674 -554.880132739301 -0.000000298007 -554.880132756300 -0.000000016999 -554.880132766574 -0.000000010273 -554.880132766898 -0.000000000324 -554.880132766952 -0.000000000054 -554.880132766953 -0.000000000001 -554.880132766957 -0.000000000004 -554.880132766968 -0.000000000011 -554.880132767 10 5.498587935990e+02 -2.611373161904e+03 8.397547503032e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1744274326. IVT= 272614 IEndB= 272614 NGot= 2952790016 MDV= 1220584331 LenX= 1220584331 LenY= 1220500946 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT26417.200S 2024-12-10T00:07:48.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 10 11 12 13 15 17 20 21 C N C O C C C C C C O C -1.243757 0.016650 0.330221 0.102565 1.606435 0.696314 -0.376799 0.499627 -0.377311 -0.298285 -0.308394 0.352734 1.00000 -10.52299 -10.48600 -10.47163 -10.46894 -10.46790 -10.44906 -10.44592 -1.31970 -1.29617 -1.25417 -1.11787 -1.02624 -1.01115 -0.99111 -0.94686 -0.87396 -0.85302 -0.80199 -0.79753 -0.76230 -0.74130 -0.73143 -0.71910 -0.70271 -0.69012 -0.67619 -0.67119 -0.66241 -0.64159 -0.63465 -0.62776 -0.62674 -0.60208 -0.58576 -0.56573 -0.55106 -0.54405 -0.48594 -0.44662 -0.19761 -0.14909 -0.08663 -0.06165 -0.04130 -0.02897 -0.02890 -0.02085 -0.01682 -0.01661 -0.00365 0.00374 0.01024 0.01374 0.02562 0.02648 0.03423 0.04119 0.04172 0.05446 0.06037 0.06243 0.06864 0.07006 0.07390 0.08239 0.08502 0.09587 0.10465 0.10678 0.11073 0.11170 0.11442 0.12251 0.12932 0.14029 0.14107 0.14762 0.14878 0.15416 0.16769 0.17333 0.17601 0.18177 0.18430 0.18563 0.19227 0.19485 0.20571 0.21003 0.21318 0.21456 0.22831 0.23161 0.24249 0.24567 0.24601 0.25491 0.25956 0.26519 0.27459 0.28479 0.29086 0.29861 0.31071 0.31783 0.32691 0.34290 0.36682 0.38645 0.41068 0.46312 0.47574 0.52342 0.54525 0.56285 0.60076 0.61249 0.61646 0.62715 0.64396 0.65097 0.65362 0.66233 0.67508 0.67978 0.69070 0.70248 0.71367 0.73056 0.74015 0.76878 0.77692 0.83336 0.85127 0.85348 0.86890 0.87663 0.88741 0.89285 0.89539 0.91485 0.92629 0.93303 0.93831 0.94979 0.98679 0.99422 1.00652 1.02355 1.02788 1.05349 1.06291 1.07293 1.08529 1.09054 1.10194 1.12413 1.13664 1.14857 1.16239 1.16457 1.16957 1.17095 1.19972 1.23249 1.24741 1.25702 1.26493 1.27861 1.29667 1.31967 1.33400 1.34468 1.35335 1.37620 1.42078 1.43514 1.43741 1.46397 1.53405 1.54961 1.58353 1.60466 1.64212 1.65169 1.65692 1.68296 1.72672 1.76385 1.77309 1.81804 1.82721 1.85046 1.87100 1.88117 1.88242 1.90722 1.90816 1.92839 1.94505 1.95585 1.97886 1.98513 1.99593 1.99820 2.00665 2.03086 2.03419 2.04149 2.08230 2.11567 2.13292 2.16052 2.16925 2.18037 2.21034 2.23279 2.26159 2.29058 2.29073 2.34100 2.35652 2.37039 2.37992 2.39896 2.40578 2.43293 2.46179 2.46673 2.50817 2.51346 2.54666 2.54748 2.55299 2.56358 2.56839 2.58306 2.61062 2.62019 2.63228 2.64269 2.68694 2.71645 2.71995 2.72750 2.77083 2.77988 2.80042 2.83282 2.83515 2.86848 2.98028 2.99872 3.02727 3.06953 3.15316 3.16669 3.21694 3.23919 3.25790 3.31294 3.34204 3.35113 3.35780 3.39683 3.40217 3.45831 3.46342 3.51615 3.79897 4.10286 4.25154 4.26559 4.30115 4.32541 4.36073 4.41928 4.45892 4.48087 4.58460 4.62773 4.86268 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 C N C H H H O H H C C C C H C H C H H O C H H H -1.216554 0.006110 -0.475510 0.250089 0.250074 0.265739 -0.675548 0.410887 0.410889 1.586737 0.302690 -0.569111 0.068820 0.218142 -0.322347 0.176031 -0.146649 0.184495 0.203438 -0.311067 -0.160451 0.172301 0.198456 0.172341 1.00000 3.73413164e-01 2.26555870e+00 -1.88554362e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9491 5.7585 -0.0048 5.8362 -43.1209 -17.1649 -68.5199 -3.4456 -0.0158 -0.0273 -0.1856 25.7703 -25.5847 -3.4456 -0.0158 -0.0273 17.6428 34.9687 0.0216 47.3287 55.2645 -0.0072 8.4530 10.9225 -0.0450 -0.0424 -593.9978 -1844.1218 -85.5851 122.4122 0.1519 -0.5047 0.3286 0.2106 0.7095 -297.0726 -119.3833 -424.6646 0.0604 -0.0664 23.1753 0 -554.8801328 9.191E-9 4.441E-6 -0.138023,19.1596126,-19.0215895,-2.5616923,-0.0117732,-0.0202669 C01 [X(C9H12N1O2)] 0.3314053 2.2107894 -0.0012891 -0.000005644 0.000002450 -0.000000256 -0.000003649 -0.000001932 0.000000602 -0.000002177 -0.000004608 0.000000056 -0.000003306 -0.000002762 0.000000017 -0.000003145 -0.000002449 0.000000171 -0.000004020 -0.000002044 -0.000000289 -0.000002253 0.000001555 0.000000900 -0.000004302 0.000002615 -0.000000159 -0.000004713 0.000004539 -0.000001026 -0.000000286 0.000001685 -0.000000304 -0.000000705 0.000000499 0.000000248 0.000000043 -0.000003138 -0.000000121 0.000002245 0.000001897 0.000000453 -0.000000196 0.000002637 -0.000000857 -0.000000512 0.000001912 0.000000182 -0.000000654 -0.000003032 0.000000167 0.000002050 0.000019940 -0.000001496 0.000002498 0.000002893 0.000000611 0.000002707 -0.000003285 0.000000318 0.000006670 -0.000023800 0.000001516 0.000004842 0.000000522 -0.000001940 0.000005702 0.000002896 0.000001850 0.000004785 0.000000175 -0.000000262 0.000004021 0.000000838 -0.000000380 154.10180000000003 AuxInfo=1/0/N:1;3;10;11;12;13;15;17;21;2;7;20;4;5;6;8;9;14;16;18;19;22;23;24/rA:24nC0N0C0H0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3883,2.1848,-.0014;.2306,3.2499,-.0026;-1.7447,3.0407,-.001;-2.2435,2.7418,-.9238;-2.2421,2.7433,.923;-1.622,4.1269,-.002;2.375,2.8154,-.0038;2.689,3.3037,-.7747;2.6901,3.3032,.767;-.343,.7548,-.0005;.8999,.093,-.0014;-1.5379,.0011,.0013;.9524,-1.2873,-.0006;1.8167,.67,-.0029;-1.4871,-1.3709,.0022;-2.5067,.4893,.0021;-.2413,-2.033,.0012;1.9171,-1.778,-.0015;-2.3911,-1.9684,.0036;-.2998,-3.358,.0022;.9045,-4.1257,.0014;1.4929,-3.9197,.9004;.5845,-5.1653,.003;1.4905,-3.9215,-.8995; Gaussian 09 GINC-KIMIK2170 EGARCIAP ts EM64L-G09RevD.01 RwB97XD 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31+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 0 154.10180000000003 AuxInfo=1/0/N:1;3;10;11;12;13;15;17;21;2;7;20;4;5;6;8;9;14;16;18;19;22;23;24/rA:24nC0N0C0H0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3883,2.1848,-.0014;.2306,3.2499,-.0026;-1.7447,3.0407,-.001;-2.2435,2.7418,-.9238;-2.2421,2.7433,.923;-1.622,4.1269,-.002;2.375,2.8154,-.0038;2.689,3.3037,-.7747;2.6901,3.3032,.767;-.343,.7548,-.0005;.8999,.093,-.0014;-1.5379,.0011,.0013;.9524,-1.2873,-.0006;1.8167,.67,-.0029;-1.4871,-1.3709,.0022;-2.5067,.4893,.0021;-.2413,-2.033,.0012;1.9171,-1.778,-.0015;-2.3911,-1.9684,.0036;-.2998,-3.358,.0022;.9045,-4.1257,.0014;1.4929,-3.9197,.9004;.5845,-5.1653,.003;1.4905,-3.9215,-.8995; ts 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 12 14 12 1 1 1 16 1 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 -3.6000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-18096.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 1 1 1 2 3 3 3 7 7 7 10 10 11 11 12 12 13 13 15 15 17 20 21 21 21 2 3 10 7 4 5 6 8 9 14 11 12 13 14 15 16 17 18 17 19 20 21 22 23 24 1.2319 1.6039 1.4307 2.188 1.0907 1.0907 1.0931 0.965 0.965 2.2169 1.4081 1.4127 1.3812 1.0833 1.3729 1.0848 1.4074 1.0824 1.4108 1.0836 1.3264 1.4282 1.094 1.0877 1.094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 1 4 4 5 2 2 2 8 8 9 1 1 11 10 10 13 10 10 15 11 11 17 7 12 12 17 13 13 15 17 20 20 20 22 22 23 1 1 1 2 3 3 3 3 3 3 7 7 7 7 7 7 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 17 17 17 20 21 21 21 21 21 21 3 10 10 7 4 5 6 5 6 6 8 9 14 9 14 14 11 12 12 13 14 14 15 16 16 17 18 18 11 17 19 19 15 20 20 21 22 23 24 23 24 24 87.9028 148.0319 124.0653 108.7022 103.9044 103.9079 115.8083 115.6883 108.8366 108.837 102.6389 102.6575 86.8651 106.0274 124.8835 124.826 119.8463 120.4302 119.7235 120.2138 119.7784 120.0078 120.1208 121.0138 118.8654 119.8135 119.1428 121.0437 136.776 120.1109 121.3416 118.5474 120.0174 124.5238 115.4589 119.9831 110.6047 105.4059 110.6023 109.6966 110.6996 109.6978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3 10 2 2 2 10 10 10 2 2 3 3 1 1 1 2 8 9 1 1 12 12 1 1 11 11 10 10 14 14 10 13 10 10 16 16 11 11 18 18 12 12 19 19 13 15 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 20 20 20 2 2 3 3 3 3 3 3 10 10 10 10 7 7 7 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 15 15 17 17 17 17 17 17 17 17 20 20 21 21 21 7 7 4 5 6 4 5 6 11 12 11 12 8 9 14 11 11 11 13 14 13 14 15 16 15 16 17 18 17 18 7 7 17 19 17 19 15 20 15 20 13 20 13 20 21 21 22 23 24 179.998 -0.0062 119.2934 -119.2839 0.0063 -60.7039 60.7188 -179.9911 -0.02 179.9841 179.9749 -0.0209 125.1056 -124.9955 0.0263 -0.0539 -103.2891 103.1978 -179.9975 0.0016 -0.0017 179.9975 -179.9999 -0.0028 0.0043 -179.9987 -0.0027 179.995 179.9982 -0.0041 0.0419 -179.9589 -0.0024 179.9989 -179.9996 0.0017 0.0045 -179.9949 -179.9931 0.0074 -0.0019 179.9976 179.9968 -0.0037 0.0 -179.9994 61.4809 179.9766 -61.5274 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 7.00e-02 1.00e-07 1.00e-07 2 2 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. -0.00546 0.00050 0.00212 0.00430 0.00508 0.00760 0.00922 0.00976 0.01048 0.01195 0.01277 0.01566 0.01854 0.01986 0.02027 0.02147 0.02401 0.02555 0.02860 0.03436 0.04705 0.05261 0.05298 0.07625 0.07797 0.08547 0.08711 0.11067 0.11163 0.11865 0.12447 0.13432 0.14009 0.14639 0.15153 0.17371 0.17873 0.18848 0.19019 0.19277 0.20351 0.22340 0.25879 0.28248 0.33309 0.34047 0.34370 0.34607 0.35289 0.35707 0.35745 0.35960 0.36164 0.36916 0.37352 0.37692 0.37980 0.40247 0.43544 0.44971 0.46248 0.53858 0.54355 0.55421 0.58408 0.75522 R4 A1 A2 A13 A29 1 -0.83162 0.26337 -0.21163 0.16682 -0.16451 R2 A4 A12 A11 R10 Angle between quadratic step and forces= 82.45 degrees. 1 2 0.00011555 0.00000003 0.00000003 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 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 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 2.32791 3.03101 2.70364 4.13481 2.06118 2.06118 2.06569 1.82366 1.82367 4.18930 2.66096 2.66960 2.61015 2.04710 2.59440 2.05004 2.65968 2.04541 2.66604 2.04776 2.50644 2.69886 2.06731 2.05554 2.06731 1.53419 2.58364 2.16535 1.89721 1.81347 1.81354 2.02124 2.01914 1.89956 1.89956 1.79139 1.79171 1.51608 1.85053 2.17963 2.17862 2.09171 2.10190 2.08957 2.09813 2.09053 2.09453 2.09650 2.11209 2.07459 2.09114 2.07943 2.11261 2.38719 2.09633 2.11781 2.06904 2.09470 2.17335 2.01514 2.09410 1.93042 1.83968 1.93037 1.91457 1.93207 1.91459 3.14156 -0.00011 2.08206 -2.08190 0.00011 -1.05948 1.05974 -3.14144 -0.00035 3.14132 3.14116 -0.00036 2.18350 -2.18158 0.00046 -0.00094 -1.80274 1.80114 -3.14155 0.00003 -0.00003 3.14155 -3.14159 -0.00005 0.00007 -3.14157 -0.00005 3.14151 3.14156 -0.00007 0.00073 -3.14088 -0.00004 3.14157 -3.14159 0.00003 0.00008 -3.14150 -3.14147 0.00013 -0.00003 3.14155 3.14154 -0.00006 0.00000 -3.14158 1.07304 3.14118 -1.07386 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00004 0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00010 -0.00012 -0.00006 -0.00001 -0.00041 0.00045 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00007 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 0.00002 0.00003 0.00002 -0.00043 -0.00044 0.00000 0.00004 0.00001 -0.00010 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00010 -0.00008 -0.00005 -0.00005 -0.00006 -0.00002 0.00002 -0.00001 0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00004 0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00010 -0.00012 -0.00006 -0.00001 -0.00041 0.00045 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00007 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 0.00002 0.00003 0.00002 -0.00043 -0.00044 0.00000 0.00004 0.00001 -0.00010 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00010 -0.00008 -0.00005 -0.00005 -0.00006 2.32789 3.03103 2.70363 4.13507 2.06118 2.06118 2.06569 1.82366 1.82366 4.18930 2.66096 2.66960 2.61015 2.04710 2.59440 2.05004 2.65968 2.04541 2.66605 2.04776 2.50649 2.69885 2.06731 2.05554 2.06731 1.53413 2.58368 2.16537 1.89719 1.81345 1.81352 2.02125 2.01916 1.89955 1.89957 1.79149 1.79159 1.51602 1.85052 2.17922 2.17908 2.09169 2.10191 2.08958 2.09812 2.09052 2.09454 2.09650 2.11209 2.07460 2.09114 2.07943 2.11262 2.38726 2.09633 2.11782 2.06904 2.09470 2.17335 2.01514 2.09411 1.93042 1.83967 1.93037 1.91457 1.93208 1.91459 3.14153 -0.00014 2.08208 -2.08187 0.00014 -1.05946 1.05977 -3.14140 -0.00032 3.14134 3.14118 -0.00035 2.18308 -2.18202 0.00046 -0.00090 -1.80273 1.80104 -3.14155 0.00004 -0.00002 3.14157 -3.14159 -0.00005 0.00007 -3.14158 -0.00005 3.14152 3.14154 -0.00007 0.00068 -3.14091 -0.00005 3.14157 -3.14159 0.00003 0.00007 -3.14149 -3.14149 0.00013 -0.00002 3.14154 3.14155 -0.00007 -0.00010 3.14152 1.07299 3.14113 -1.07392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000002 0.000713 0.000116 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.626646e-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 1 1 1 2 3 3 3 7 7 7 10 10 11 11 12 12 13 13 15 15 17 20 21 21 21 2 3 10 7 4 5 6 8 9 14 11 12 13 14 15 16 17 18 17 19 20 21 22 23 24 1.2319 1.6039 1.4307 2.188 1.0907 1.0907 1.0931 0.965 0.965 2.2169 1.4081 1.4127 1.3812 1.0833 1.3729 1.0848 1.4074 1.0824 1.4108 1.0836 1.3264 1.4282 1.094 1.0877 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 1 4 4 5 2 2 2 8 8 9 1 1 11 10 10 13 10 10 15 11 11 17 7 12 12 17 13 13 15 17 20 20 20 22 22 23 1 1 1 2 3 3 3 3 3 3 7 7 7 7 7 7 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 17 17 17 20 21 21 21 21 21 21 3 10 10 7 4 5 6 5 6 6 8 9 14 9 14 14 11 12 12 13 14 14 15 16 16 17 18 18 11 17 19 19 15 20 20 21 22 23 24 23 24 24 87.9028 148.0319 124.0653 108.7022 103.9044 103.9079 115.8083 115.6883 108.8366 108.837 102.6389 102.6575 86.8651 106.0274 124.8835 124.826 119.8463 120.4302 119.7235 120.2138 119.7784 120.0078 120.1208 121.0138 118.8654 119.8135 119.1428 121.0437 136.776 120.1109 121.3416 118.5474 120.0174 124.5238 115.4589 119.9831 110.6047 105.4059 110.6023 109.6966 110.6996 109.6978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3 10 2 2 2 10 10 10 2 2 3 3 1 1 1 2 8 9 1 1 12 12 1 1 11 11 10 10 14 14 10 13 10 10 16 16 11 11 18 18 12 12 19 19 13 15 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 20 20 2 2 3 3 3 3 3 3 10 10 10 10 7 7 7 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 15 15 17 17 17 17 17 17 17 17 20 20 21 21 7 7 4 5 6 4 5 6 11 12 11 12 8 9 14 11 11 11 13 14 13 14 15 16 15 16 17 18 17 18 7 7 17 19 17 19 15 20 15 20 13 20 13 20 21 21 22 23 179.998 -0.0062 119.2934 -119.2839 0.0063 -60.7039 60.7188 -179.9911 -0.02 179.9841 179.9749 -0.0209 125.1056 -124.9955 0.0263 -0.0539 -103.2891 103.1978 -179.9975 0.0016 -0.0017 179.9975 -179.9999 -0.0028 0.0043 -179.9987 -0.0027 179.995 179.9982 -0.0041 0.0419 -179.9589 -0.0024 179.9989 -179.9996 0.0017 0.0045 -179.9949 -179.9931 0.0074 -0.0019 179.9976 179.9968 -0.0037 0.0 180.0006 61.4809 179.9766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0130767343 0.000000 1.231877 0.000000 1.603940 1.986336 0.000000 2.145489 2.688468 1.090731 0.000000 2.145536 2.688430 1.090729 1.846832 0.000000 2.300903 2.049693 1.093115 1.776093 1.776097 0.000000 2.834368 2.188049 4.125920 4.709876 4.709827 4.206731 0.000000 3.364454 2.577382 4.508389 4.966637 5.245216 4.456423 0.965040 0.000000 3.364163 2.577643 4.508446 5.245399 4.966333 4.456890 0.965042 1.541711 0.000000 1.430705 2.560228 2.681475 2.900492 2.900646 3.606559 3.410894 4.036029 4.035268 0.000000 2.456613 3.227128 3.960199 4.212864 4.213220 4.757400 3.096439 3.756013 3.755160 1.408118 0.000000 2.467788 3.698950 3.046652 2.977492 2.977459 4.126688 4.819894 5.419935 5.419036 1.412690 2.439482 0.000000 3.721884 4.594249 5.099608 5.224935 5.225305 5.995101 4.342348 4.969085 4.968051 2.418281 1.381230 2.803822 0.000000 2.675107 3.028466 4.278283 4.650340 4.650769 4.875943 2.216884 2.879748 2.879137 2.161353 1.083279 3.420584 2.139602 0.000000 3.721524 4.929685 4.419096 4.282990 4.283045 5.499441 5.695677 6.316188 6.315099 2.413937 2.800033 1.372896 2.440893 3.883259 0.000000 2.713349 3.887620 2.662786 2.449602 2.449248 3.743675 5.407591 5.959789 5.958988 2.179866 3.429515 1.084835 3.888612 4.327104 2.121250 0.000000 4.220283 5.303908 5.291752 5.259612 5.259843 6.312744 5.509254 6.137448 6.136296 2.789590 2.412826 2.412181 1.407444 3.397222 1.410810 3.390242 0.000000 4.584616 5.303290 6.052244 6.212171 6.212637 6.884352 4.616232 5.197846 5.196868 3.394625 2.129664 3.886188 1.082385 2.450115 3.428456 4.970990 2.173398 0.000000 4.610822 5.839820 5.050620 4.802909 4.802866 6.143623 6.752811 7.362554 7.361425 3.407338 3.883214 2.146330 3.412138 4.966490 1.083630 2.460365 2.150772 4.312400 0.000000 5.543485 6.629188 6.559847 6.468684 6.468895 7.600831 6.728022 7.342680 7.341433 4.113016 3.653562 3.580007 2.419932 4.550224 2.314807 4.435294 1.326350 2.722357 2.510858 0.000000 6.441481 7.406304 7.640380 7.611095 7.611399 8.630675 7.095147 7.679973 7.678729 5.037355 4.218622 4.795349 2.838794 4.881650 3.648082 5.738791 2.385827 2.556704 3.938866 1.428173 0.000000 6.451068 7.335664 7.729298 7.852684 7.638501 8.675542 6.852523 7.510882 7.322661 5.102232 4.155268 5.036535 2.834351 4.688905 4.022890 6.020192 2.715808 2.362175 4.438174 2.082333 1.093971 0.000000 7.414132 8.422634 8.530167 8.448627 8.448799 9.550596 8.179089 8.761098 8.759725 5.992270 5.267682 5.585339 3.895415 5.963954 4.323084 6.444332 3.239338 3.639945 4.367416 2.012026 1.087744 1.783840 0.000000 6.451616 7.336330 7.729625 7.638341 7.853310 8.675903 6.853571 7.325017 7.510906 5.102745 4.155908 5.036832 2.834945 4.689640 4.023044 6.020425 2.716080 2.362848 4.438127 2.082303 1.093971 1.799886 1.783853 0.000000 1.8458211 0.4807896 0.3840727 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= 288 RedAO= T EigKep= 1.70D-06 NBF= 288 NBsUse= 287 1.00D-06 EigRej= 7.17D-07 NBFU= 287 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= 287 287 287 287 287 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -554.880132766965 -554.880132767 1 5.498587927840e+02 -2.611373161797e+03 8.397547510118e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1744274326. IVT= 272614 IEndB= 272614 NGot= 2952790016 MDV= 1220584331 LenX= 1220584331 LenY= 1220500946 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2952789485 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1744009711. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.43D-14 1.33D-09 XBig12= 1.08D+02 7.94D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.43D-14 1.33D-09 XBig12= 1.25D+01 5.84D-01. 72 vectors produced by pass 2 Test12= 1.43D-14 1.33D-09 XBig12= 2.70D-01 7.18D-02. 72 vectors produced by pass 3 Test12= 1.43D-14 1.33D-09 XBig12= 2.40D-03 6.27D-03. 72 vectors produced by pass 4 Test12= 1.43D-14 1.33D-09 XBig12= 1.48D-05 4.39D-04. 72 vectors produced by pass 5 Test12= 1.43D-14 1.33D-09 XBig12= 6.94D-08 2.87D-05. 70 vectors produced by pass 6 Test12= 1.43D-14 1.33D-09 XBig12= 3.67D-10 3.04D-06. 32 vectors produced by pass 7 Test12= 1.43D-14 1.33D-09 XBig12= 5.39D-12 2.67D-07. 20 vectors produced by pass 8 Test12= 1.43D-14 1.33D-09 XBig12= 4.04D-13 7.73D-08. 17 vectors produced by pass 9 Test12= 1.43D-14 1.33D-09 XBig12= 1.62D-14 1.51D-08. 9 vectors produced by pass 10 Test12= 1.43D-14 1.33D-09 XBig12= 4.13D-16 2.96D-09. 4 vectors produced by pass 11 Test12= 1.43D-14 1.33D-09 XBig12= 2.92D-16 1.61D-09. 3 vectors produced by pass 12 Test12= 1.43D-14 1.33D-09 XBig12= 3.31D-16 2.73D-09. 2 vectors produced by pass 13 Test12= 1.43D-14 1.33D-09 XBig12= 1.80D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 589 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.495 -2.995 191.961 -0.055 -0.076 68.359 151.143 4.148 189.879 -0.068 -0.076 80.497 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4382.900S 2024-12-10T00:13:54.000 -10.52299 -10.48600 -10.47163 -10.46894 -10.46790 -10.44906 -10.44592 -1.31970 -1.29617 -1.25417 -1.11787 -1.02624 -1.01115 -0.99111 -0.94686 -0.87396 -0.85302 -0.80199 -0.79753 -0.76230 -0.74130 -0.73143 -0.71910 -0.70271 -0.69012 -0.67619 -0.67119 -0.66241 -0.64159 -0.63465 -0.62776 -0.62674 -0.60208 -0.58576 -0.56573 -0.55106 -0.54405 -0.48594 -0.44662 -0.19761 -0.14909 -0.08663 -0.06165 -0.04130 -0.02897 -0.02890 -0.02085 -0.01682 -0.01661 -0.00365 0.00374 0.01024 0.01374 0.02562 0.02648 0.03423 0.04119 0.04172 0.05446 0.06037 0.06243 0.06864 0.07006 0.07390 0.08239 0.08502 0.09587 0.10465 0.10678 0.11073 0.11170 0.11442 0.12251 0.12932 0.14029 0.14107 0.14762 0.14878 0.15416 0.16769 0.17333 0.17601 0.18177 0.18430 0.18563 0.19227 0.19485 0.20571 0.21003 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2.18037 2.21034 2.23279 2.26159 2.29058 2.29073 2.34100 2.35652 2.37039 2.37992 2.39896 2.40578 2.43293 2.46179 2.46673 2.50817 2.51346 2.54666 2.54748 2.55299 2.56358 2.56839 2.58306 2.61062 2.62019 2.63228 2.64269 2.68694 2.71645 2.71995 2.72750 2.77083 2.77988 2.80042 2.83282 2.83515 2.86848 2.98028 2.99872 3.02727 3.06953 3.15316 3.16669 3.21694 3.23919 3.25790 3.31294 3.34204 3.35113 3.35780 3.39683 3.40217 3.45831 3.46342 3.51615 3.79897 4.10286 4.25154 4.26559 4.30115 4.32541 4.36073 4.41928 4.45892 4.48087 4.58460 4.62773 4.86268 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 C N C H H H O H H C C C C H C H C H H O C H H H -1.216554 0.006110 -0.475510 0.250089 0.250074 0.265739 -0.675548 0.410887 0.410889 1.586737 0.302690 -0.569111 0.068820 0.218142 -0.322347 0.176031 -0.146649 0.184495 0.203438 -0.311067 -0.160451 0.172301 0.198456 0.172341 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 10 11 12 13 15 17 20 21 C N C O C C C C C C O C -1.216554 0.006110 0.290393 0.146227 1.586737 0.520832 -0.393080 0.253315 -0.118910 -0.146649 -0.311067 0.382646 1.00000 3.73413332e-01 2.26555845e+00 -1.88544516e-03 1.32494702e+02 -2.99540488e+00 1.91960731e+02 -5.48561324e-02 -7.64713815e-02 6.83590576e+01 -141.8642 -16.1523 -14.0107 -11.2220 0.0010 0.0014 0.0015 42.5533 68.3511 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -141.8433 41.3239 68.2823 125.6153 135.8737 167.6366 182.6413 196.9564 200.1687 255.5063 265.0829 291.5655 302.3273 395.4451 422.8780 447.8261 480.1607 511.8086 513.7157 543.4416 585.9587 642.4358 666.3767 723.4306 760.6037 833.2522 848.7245 861.9972 988.5788 999.8714 1010.9172 1018.5802 1023.4051 1071.6782 1166.9423 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