Gaussian 16 GINC-BELVIS12 PAULAPLA Optimization pyrifenox_E CONF61 gas EM64L-G16RevC.01 21-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 76 76 506 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C14H12Cl2N2O)] C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 283.06859999999983 0 1 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2873712/Gau-16500.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2873712/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/gas/CONF61/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrifenox_E CONF61 gas 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7278 1.7241 1.3565 1.4107 1.2705 1.3235 1.3242 1.5098 1.5071 1.0906 1.0897 1.4795 1.3923 1.3923 1.3898 1.3917 1.385 1.3837 1.0815 1.3846 1.084 1.0847 1.3849 1.0806 1.3852 1.0807 1.3867 1.0815 1.0845 1.0882 1.0921 1.092 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 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 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.968 113.016 117.9382 109.6411 110.5177 109.7993 110.4058 109.5031 106.9323 125.1848 115.0825 119.3504 122.6355 119.8139 117.5488 121.3294 121.5269 117.1382 119.8883 118.197 121.8846 121.7665 118.5418 119.69 119.2954 120.3537 120.35 124.0942 116.2479 119.6576 118.8328 120.428 120.7343 119.0072 120.5618 120.4309 119.2078 119.8436 120.9478 118.3973 121.132 120.4694 123.1351 116.3901 120.4735 106.1243 111.7636 111.6855 109.1968 109.0181 108.9667 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 179.2369 179.854 60.9093 -61.4602 -3.0994 -175.9185 0.3216 -179.8923 -0.4396 179.9832 -78.2938 94.2432 43.6337 -143.8293 161.359 -26.104 -75.4794 103.6467 162.5263 -18.3476 45.0479 -135.826 -121.9698 58.5244 64.7612 -114.7446 3.6389 -178.3927 -176.8448 1.1237 178.479 -1.0552 -1.0516 179.4142 178.87 -1.4685 -0.2929 179.3685 -179.1203 1.1005 0.0408 -179.7384 177.6823 -1.5241 -0.3192 -179.5256 0.1789 -179.7022 179.7079 -0.1732 0.1872 179.781 -179.4743 0.1195 179.7251 -0.6042 -1.071 178.5996 -179.6583 0.6731 0.223 -179.4456 0.1909 179.7515 -179.4057 0.155 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 525 A 506 A 814 525 1597.7331733292 31 1.00e+00 60 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.13D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.70D-07 NBFU= 504 Berny optimization. local minimum Step number 11 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00631 0.01169 0.01517 0.01575 0.01694 0.01863 0.01892 0.02207 0.02220 0.02248 0.02258 0.02272 0.02281 0.02284 0.02287 0.02289 0.02295 0.02300 0.02376 0.02417 0.02598 0.03214 0.04297 0.05577 0.06455 0.09492 0.10297 0.10787 0.12897 0.15058 0.15897 0.15987 0.15998 0.16000 0.16002 0.16006 0.16020 0.16041 0.16463 0.19539 0.21085 0.22007 0.22418 0.23090 0.23527 0.23809 0.24413 0.24846 0.24961 0.24997 0.25165 0.26614 0.28866 0.31614 0.31998 0.32618 0.33287 0.34453 0.34583 0.34773 0.34886 0.35115 0.35351 0.35492 0.35546 0.35814 0.35840 0.35921 0.35926 0.36467 0.37500 0.41609 0.43411 0.43479 0.45504 0.45611 0.46910 0.47805 0.47990 0.48139 0.48697 0.54208 0.54510 0.59459 0.62548 0.84588 -5.37509759e-08 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 R32 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.32474 3.31657 2.63797 2.70024 2.41791 2.52345 2.52691 2.86872 2.86500 2.05947 2.05991 2.81248 2.64571 2.64603 2.63718 2.64604 2.62949 2.62649 2.04605 2.62968 2.05077 2.05177 2.62775 2.04290 2.62869 2.04453 2.63337 2.04798 2.05273 2.06011 2.06652 2.06631 1.90820 1.96564 2.05162 1.90895 1.90869 1.90805 1.93206 1.91635 1.88951 2.18514 2.01417 2.07666 2.15030 2.08188 2.05053 2.12142 2.11169 2.04939 2.10264 2.05197 2.12794 2.12658 2.06390 2.09266 2.08050 2.09728 2.10541 2.16482 2.03444 2.08389 2.07105 2.10305 2.10901 2.07343 2.11013 2.09961 2.07712 2.08933 2.11672 2.06841 2.11385 2.10092 2.15162 2.02827 2.10330 1.83909 1.93408 1.93228 1.92046 1.92048 1.91630 -3.08741 -3.12311 1.08336 -1.04731 -0.03663 -3.04740 0.00484 -3.12858 -0.00218 3.14114 -1.58026 1.42622 0.53821 -2.73850 2.60414 -0.67257 -1.54159 1.55925 2.63732 -0.54501 0.55210 -2.63023 -2.10956 1.06598 1.15419 -1.95345 0.08348 -3.09744 -3.09150 0.01077 3.09870 -0.03378 -0.01088 3.13984 3.10704 -0.03489 0.00480 -3.13714 -3.10869 0.02451 -0.00621 3.12699 3.10335 -0.02541 -0.00000 -3.12877 0.00022 -3.13631 3.13254 -0.00399 -0.00248 3.13677 3.13946 -0.00448 3.13501 -0.01128 -0.01945 3.11744 -3.13513 0.01118 0.00143 -3.13544 0.00111 3.14090 -3.13815 0.00164 -0.00001 0.00001 -0.00005 0.00005 0.00000 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00004 -0.00001 -0.00004 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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 0.00002 0.00005 -0.00009 0.00004 0.00003 0.00001 0.00004 0.00002 -0.00002 0.00000 -0.00001 -0.00004 0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00003 -0.00000 -0.00004 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00009 -0.00002 0.00009 0.00000 -0.00008 0.00003 -0.00006 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00011 -0.00006 -0.00007 -0.00005 -0.00003 -0.00008 0.00001 -0.00002 -0.00000 0.00003 0.00001 0.00006 0.00011 0.00016 0.00007 0.00012 -0.00025 -0.00015 -0.00033 -0.00023 -0.00032 -0.00022 0.00007 0.00003 0.00003 -0.00001 0.00000 -0.00005 0.00004 -0.00001 0.00003 0.00003 -0.00001 -0.00000 0.00008 0.00010 -0.00002 -0.00000 -0.00009 -0.00007 -0.00000 0.00003 -0.00004 -0.00002 0.00002 0.00003 0.00002 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00005 0.00000 -0.00003 -0.00000 0.00004 -0.00006 0.00010 -0.00001 -0.00005 -0.00001 -0.00004 -0.00004 -0.00002 -0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00007 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00004 0.00002 -0.00014 0.00000 0.00009 0.00001 0.00003 -0.00000 -0.00002 -0.00000 0.00003 0.00005 -0.00001 -0.00005 -0.00004 0.00004 -0.00000 -0.00004 -0.00003 0.00006 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00007 0.00005 0.00002 -0.00002 -0.00001 0.00003 -0.00003 -0.00002 0.00006 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00003 0.00003 -0.00005 -0.00004 0.00001 0.00001 0.00003 0.00007 -0.00019 -0.00020 -0.00017 0.00008 -0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00007 -0.00008 0.00000 -0.00002 0.00006 -0.00000 -0.00009 0.00007 -0.00001 0.00004 -0.00004 0.00005 0.00005 -0.00002 -0.00002 0.00006 0.00004 0.00006 0.00004 -0.00001 0.00002 -0.00002 0.00002 -0.00005 -0.00007 0.00003 0.00002 0.00003 0.00005 -0.00005 -0.00003 -0.00005 -0.00004 -0.00003 -0.00002 -0.00002 0.00001 -0.00005 -0.00003 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00003 0.00001 0.00000 -0.00005 0.00001 -0.00004 0.00001 0.00001 0.00009 -0.00015 0.00014 0.00001 -0.00004 0.00003 -0.00002 -0.00006 -0.00002 -0.00001 -0.00006 0.00001 -0.00004 -0.00004 -0.00001 -0.00006 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00009 -0.00002 -0.00009 -0.00001 -0.00001 -0.00002 -0.00004 -0.00003 0.00001 0.00013 -0.00000 -0.00005 0.00001 0.00001 0.00005 -0.00002 0.00000 -0.00001 -0.00002 0.00005 0.00003 0.00002 -0.00005 -0.00004 0.00004 -0.00000 -0.00003 -0.00004 0.00007 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00008 0.00007 0.00001 -0.00004 0.00001 0.00003 -0.00006 -0.00003 0.00008 0.00001 0.00001 -0.00002 -0.00000 -0.00004 0.00005 0.00001 -0.00006 -0.00006 0.00003 0.00004 0.00004 0.00019 -0.00025 -0.00027 -0.00023 0.00005 -0.00008 0.00003 -0.00001 0.00003 0.00001 -0.00000 0.00013 0.00003 0.00016 0.00005 0.00017 -0.00025 -0.00024 -0.00026 -0.00025 -0.00028 -0.00027 0.00012 0.00008 0.00001 -0.00003 0.00007 -0.00001 0.00011 0.00003 0.00002 0.00006 -0.00002 0.00002 0.00003 0.00003 0.00002 0.00002 -0.00006 -0.00002 -0.00005 -0.00001 -0.00009 -0.00006 -0.00001 0.00001 0.00000 0.00004 -0.00004 -0.00000 0.00004 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 0.00001 0.00002 -0.00003 -0.00002 -0.00006 -0.00004 -0.00003 -0.00002 3.32475 3.31666 2.63782 2.70038 2.41793 2.52342 2.52694 2.86870 2.86494 2.05945 2.05990 2.81242 2.64572 2.64599 2.63715 2.64603 2.62943 2.62650 2.04605 2.62969 2.05076 2.05175 2.62773 2.04288 2.62860 2.04452 2.63328 2.04797 2.05272 2.06009 2.06648 2.06628 1.90822 1.96578 2.05162 1.90890 1.90870 1.90806 1.93211 1.91633 1.88951 2.18513 2.01415 2.07670 2.15034 2.08190 2.05048 2.12138 2.11174 2.04938 2.10261 2.05192 2.12801 2.12660 2.06389 2.09265 2.08050 2.09729 2.10540 2.16482 2.03444 2.08389 2.07097 2.10312 2.10902 2.07339 2.11013 2.09965 2.07706 2.08931 2.11681 2.06841 2.11386 2.10091 2.15162 2.02822 2.10334 1.83910 1.93401 1.93222 1.92049 1.92052 1.91633 -3.08722 -3.12336 1.08310 -1.04754 -0.03659 -3.04749 0.00487 -3.12859 -0.00215 3.14116 -1.58026 1.42634 0.53824 -2.73835 2.60419 -0.67239 -1.54185 1.55901 2.63706 -0.54526 0.55182 -2.63050 -2.10944 1.06606 1.15420 -1.95349 0.08354 -3.09745 -3.09139 0.01080 3.09871 -0.03372 -0.01090 3.13985 3.10707 -0.03486 0.00481 -3.13712 -3.10875 0.02449 -0.00626 3.12698 3.10327 -0.02548 -0.00002 -3.12876 0.00022 -3.13628 3.13250 -0.00399 -0.00245 3.13677 3.13949 -0.00447 3.13500 -0.01129 -0.01949 3.11741 -3.13512 0.01120 0.00140 -3.13546 0.00105 3.14086 -3.13818 0.00162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000011 0.000938 0.000227 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.589364e-08 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 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7594 1.7551 1.396 1.4289 1.2795 1.3354 1.3372 1.5181 1.5161 1.0898 1.0901 1.4883 1.4 1.4002 1.3955 1.4002 1.3915 1.3899 1.0827 1.3916 1.0852 1.0858 1.3905 1.0811 1.391 1.0819 1.3935 1.0837 1.0863 1.0902 1.0936 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.3321 112.6231 117.5491 109.3749 109.3599 109.3231 110.699 109.7988 108.2608 125.1992 115.4033 118.9836 123.2034 119.2827 117.4868 121.5483 120.9912 117.4214 120.4722 117.569 121.9222 121.8441 118.253 119.9008 119.2037 120.165 120.6312 124.0353 116.5651 119.398 118.6624 120.496 120.8374 118.799 120.9013 120.2991 119.0101 119.71 121.2793 118.5109 121.1149 120.3741 123.2787 116.2111 120.5101 105.3719 110.8144 110.7116 110.0341 110.0356 109.7958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 -176.8956 -178.9413 62.072 -60.0066 -2.0989 -174.6033 0.2774 -179.2542 -0.125 179.9742 -90.5421 81.7162 30.8369 -156.9048 149.2065 -38.5352 -88.3269 89.3387 151.1075 -31.2269 31.6331 -150.7013 -120.8691 61.076 66.1303 -111.9246 4.7828 -177.4703 -177.1296 0.6172 177.5422 -1.9352 -0.6232 179.8994 178.0205 -1.9992 0.2749 -179.7448 -178.1148 1.4042 -0.356 179.1631 177.8091 -1.456 -0.0003 -179.2654 0.0124 -179.6976 179.4814 -0.2286 -0.1421 179.7235 179.8776 -0.2567 179.6228 -0.6461 -1.1147 178.6164 -179.63 0.6408 0.0818 -179.6474 0.0638 179.9605 -179.8029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0332064966 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.352074 0.000000 4.796901 7.963534 0.000000 3.956010 6.637314 1.356503 0.000000 7.055175 9.396224 4.253116 4.795633 0.000000 3.313167 6.848213 2.671697 2.470651 3.768713 0.000000 3.062768 5.991558 2.191310 1.270468 4.569694 1.509799 0.000000 2.705750 4.512662 3.547843 2.323069 5.578443 2.580335 1.479496 0.000000 4.686124 7.371439 3.143884 3.169955 2.398668 1.507065 2.465839 3.385936 0.000000 1.727753 3.970584 4.597186 3.434300 6.647403 3.257900 2.519765 1.392306 4.306168 0.000000 3.981734 3.976550 4.197357 2.945765 5.817023 3.605597 2.485098 1.392301 3.945357 2.381209 0.000000 5.138569 6.816042 4.271941 3.999808 2.771148 2.526045 3.174426 3.549635 1.389798 4.422353 3.738200 0.000000 5.842776 8.679041 3.185031 3.723485 1.323495 2.530152 3.427157 4.576539 1.391737 5.583124 5.057736 2.373400 0.000000 2.676735 2.687221 5.870162 4.623936 7.713463 4.545005 3.794947 2.427774 5.424415 1.385048 2.768565 5.261774 6.752665 0.000000 4.492089 2.696031 5.556583 4.266748 7.000442 4.801884 3.769578 2.425200 5.137884 2.765406 1.383699 4.693293 6.318515 2.410424 0.000000 3.964278 1.724138 6.258691 4.945443 7.852458 5.170926 4.267548 2.788557 5.759741 2.384654 2.385885 5.361427 7.054212 1.384946 1.385238 0.000000 6.521891 7.723153 5.137266 5.034824 2.384087 3.788324 4.406940 4.794851 2.394134 5.736867 4.725528 1.384609 2.702315 6.475115 5.586610 6.392656 0.000000 7.325399 8.963464 5.082904 5.329248 1.324241 4.230369 4.942042 5.647225 2.724135 6.693717 5.657632 2.380369 2.268817 7.579822 6.670099 7.553255 1.386652 0.000000 5.915608 8.758987 1.410650 2.266489 5.090151 4.080076 3.417271 4.585433 4.424672 5.658162 5.011275 5.475271 4.235635 6.844696 6.311494 7.112879 6.176986 5.966053 0.000000 3.616154 7.763362 2.482444 2.733548 3.961248 1.090637 2.150177 3.418047 2.146372 3.973888 4.531084 3.403113 2.643639 5.327630 5.758710 6.076346 4.530224 4.703707 3.837922 0.000000 2.757098 6.464674 3.696660 3.311226 4.454022 1.089728 2.140466 2.668497 2.134323 2.900572 3.791323 2.732706 3.311085 4.090005 4.769745 4.875894 4.068250 4.730146 5.097688 1.751934 0.000000 4.836321 4.832704 3.894968 2.802849 5.286956 3.761223 2.665652 2.132366 3.780688 3.359994 1.081478 3.573444 4.679288 3.850036 2.136963 3.367551 4.339426 5.120243 4.555331 4.646665 4.194510 0.000000 4.635915 5.860227 4.751009 4.186172 3.855057 2.743981 3.176411 3.097957 2.151523 3.762798 3.233133 1.083954 3.367909 4.413665 3.965389 4.484862 2.146812 3.370772 5.988139 3.766253 2.612011 3.329274 0.000000 5.940297 9.286032 2.804411 3.683113 2.048907 2.738033 3.605236 4.952509 2.146503 5.912884 5.591994 3.363877 1.084702 7.185117 6.918761 7.606885 3.786607 3.235039 3.747858 2.414705 3.612818 5.238826 4.278051 0.000000 2.811676 2.837714 6.717682 5.517326 8.587436 5.274061 4.663601 3.403780 6.248122 2.145231 3.849047 6.105892 7.590333 1.080588 3.391243 2.148348 7.338308 8.464764 7.706515 5.966476 4.672889 4.930503 5.220417 7.983945 0.000000 5.572593 2.846960 6.231492 4.985849 7.420884 5.664538 4.630092 3.402756 5.800071 3.846089 2.145503 5.212688 6.893330 3.389346 1.080689 2.145516 5.893381 6.968028 6.857918 6.641871 5.702921 2.468876 4.529460 7.555283 4.284051 0.000000 7.108532 7.626600 6.096477 5.858079 3.351909 4.675167 5.185541 5.320375 3.384413 6.181879 5.050933 2.152917 3.783032 6.719875 5.682863 6.479631 1.081461 2.147837 7.105931 5.499294 4.813408 4.690537 2.491459 4.866879 7.558386 5.845768 0.000000 8.396950 9.760322 6.016113 6.309133 2.050954 5.313904 5.989797 6.654046 3.808196 7.717309 6.547185 3.371763 3.235727 8.544255 7.489995 8.426411 2.150401 1.084495 6.776625 5.757315 5.799754 5.936534 4.280812 4.095239 9.437091 7.677292 2.485031 0.000000 6.634230 9.773592 2.006671 3.181098 5.012595 4.541707 4.191457 5.487558 4.751061 6.536410 5.974308 5.903158 4.257568 7.780903 7.307063 8.104693 6.483642 6.052320 1.088190 4.103221 5.583642 5.486990 6.552317 3.562815 8.619435 7.855152 7.468411 6.790306 0.000000 5.823757 8.746783 2.079647 2.567046 6.119687 4.599988 3.757495 4.768292 5.210741 5.675714 5.260835 6.259485 5.178623 6.815051 6.466946 7.148859 7.081141 6.974846 1.092067 4.310576 5.516676 4.946952 6.645640 4.662250 7.602220 7.050423 7.988006 7.819981 1.777154 0.000000 6.476876 8.640713 2.078679 2.570130 5.115295 4.560457 3.751909 4.730135 4.660920 5.937165 4.845182 5.505714 4.465542 7.004733 6.092639 7.058734 6.053679 5.841867 1.092029 4.535331 5.589923 4.197091 6.019083 4.174819 7.944624 6.480034 6.895994 6.561255 1.775151 1.777737 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4545070 0.1829007 0.1597286 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.403754 0.000000 4.884448 8.060888 0.000000 4.001016 6.704261 1.395955 0.000000 7.062416 8.854866 4.455680 4.804045 0.000000 3.402776 6.883879 2.692352 2.486137 3.789896 0.000000 3.121184 6.040802 2.227095 1.279505 4.485239 1.518061 0.000000 2.748424 4.553941 3.597745 2.342220 5.307160 2.590194 1.488300 0.000000 4.665744 7.161464 3.356246 3.282784 2.415957 1.516094 2.475904 3.274689 0.000000 1.759377 4.007151 4.659656 3.458219 6.413624 3.289420 2.541119 1.400049 4.177635 0.000000 4.029845 4.013424 4.248553 2.978530 5.349967 3.595413 2.492837 1.400218 3.783350 2.393814 0.000000 4.963666 6.590449 4.631181 4.287512 2.793448 2.541666 3.305695 3.535179 1.395536 4.245742 3.774331 0.000000 5.895730 8.286732 3.293201 3.667056 1.335354 2.538762 3.311101 4.326518 1.400221 5.404786 4.640664 2.389131 0.000000 2.701415 2.716784 5.940180 4.656927 7.364380 4.572301 3.819897 2.440599 5.247664 1.391467 2.782776 5.017932 6.495417 0.000000 4.538496 2.726743 5.617409 4.306131 6.445170 4.798042 3.785466 2.438435 4.933617 2.780424 1.389877 4.619015 5.864722 2.424303 0.000000 3.997089 1.755052 6.324122 4.980807 7.358292 5.178798 4.285992 2.798922 5.546501 2.392894 2.393643 5.160485 6.672249 1.390546 1.391042 0.000000 6.334093 7.293577 5.540505 5.314346 2.403097 3.808631 4.500851 4.699963 2.403962 5.492463 4.622370 1.391569 2.719503 6.115996 5.336359 6.027152 0.000000 7.225408 8.395732 5.420274 5.486595 1.337183 4.252359 4.942890 5.436301 2.737644 6.427381 5.317743 2.393656 2.285378 7.181584 6.193319 7.058364 1.393517 0.000000 5.959561 8.877567 1.428905 2.304585 5.412509 4.118077 3.459516 4.644593 4.701028 5.709569 5.102755 5.951472 4.417717 6.911665 6.411193 7.197265 6.745873 6.468599 0.000000 3.878880 7.872048 2.355508 2.674373 4.015332 1.089824 2.142220 3.460845 2.157377 4.110526 4.511377 3.391369 2.695118 5.460643 5.770383 6.149178 4.534102 4.734870 3.722513 0.000000 2.758477 6.587177 3.662463 3.293029 4.527581 1.090059 2.141927 2.723521 2.146234 2.945442 3.873786 2.688864 3.381231 4.159708 4.868021 4.965006 4.055340 4.765142 5.065928 1.766474 0.000000 4.884073 4.872197 3.932376 2.833201 4.771765 3.733192 2.663324 2.137334 3.645010 3.371853 1.082725 3.757814 4.196308 3.865469 2.145785 3.378423 4.388513 4.830988 4.658965 4.556998 4.268973 0.000000 4.364007 5.834645 5.126111 4.556902 3.878670 2.757156 3.400850 3.258195 2.155747 3.640844 3.586300 1.085223 3.382790 4.253974 4.205261 4.487936 2.157095 3.386541 6.481322 3.731028 2.507737 3.867986 0.000000 6.086243 8.897563 2.667392 3.429064 2.063692 2.736924 3.391741 4.652214 2.152212 5.759785 5.080780 3.377529 1.085751 6.961419 6.401768 7.217306 3.804984 3.256022 3.647260 2.495175 3.707728 4.593810 4.289128 0.000000 2.825221 2.860986 6.790264 5.549166 8.273774 5.310938 4.691368 3.417293 6.075767 2.152117 3.863729 5.805524 7.379245 1.081054 3.404985 2.154866 6.924402 8.058061 7.765240 6.138522 4.733854 4.946416 4.940518 7.840248 0.000000 5.620182 2.868093 6.294350 5.032173 6.778164 5.655393 4.647845 3.419129 5.589515 3.862331 2.155650 5.180265 6.375757 3.402178 1.081920 2.150379 5.660246 6.437683 6.975304 6.625910 5.809231 2.485271 4.858682 6.947437 4.296022 0.000000 6.850623 7.190568 6.549885 6.205444 3.372125 4.698302 5.325562 5.282515 3.396361 5.927996 5.070942 2.160926 3.802504 6.336774 5.531232 6.136615 1.083743 2.154913 7.754500 5.495233 4.782579 4.923268 2.504542 4.887647 7.078484 5.747843 0.000000 8.280683 9.090624 6.368535 6.468992 2.061825 5.337581 5.986882 6.423964 3.823490 7.422210 6.171317 3.386431 3.253660 8.093988 6.947845 7.861442 2.158437 1.086259 7.320589 5.791916 5.838816 5.616080 4.298638 4.119510 8.972216 7.061309 2.492989 0.000000 6.701326 9.883295 2.013973 3.218901 5.454145 4.577694 4.232481 5.542732 5.051292 6.594899 6.045733 6.379106 4.534139 7.850948 7.387874 8.180782 7.084843 6.640839 1.090163 3.977345 5.544290 5.558432 7.011091 3.587758 8.687315 7.946654 8.137081 7.438108 0.000000 5.792238 8.881045 2.085219 2.591401 6.402721 4.582132 3.765311 4.809420 5.417590 5.693164 5.370231 6.639637 5.329505 6.863313 6.592760 7.241228 7.556540 7.406441 1.093556 4.175920 5.394866 5.085176 7.035161 4.599044 7.632480 7.211199 8.537780 8.300007 1.789172 0.000000 6.495796 8.724848 2.083878 2.573388 5.393780 4.613294 3.782035 4.767403 4.957802 5.959456 4.918844 6.085645 4.583405 7.038274 6.168575 7.111989 6.734563 6.390640 1.093446 4.418997 5.606337 4.298353 6.657725 3.924292 7.966605 6.578905 7.699109 7.156160 1.789097 1.789249 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4025095 0.1970131 0.1641241 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1584.7659280404 31 31 31 1.00e+00 60 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0330526297 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1586.6802948941 31 31 31 1.00e+00 60 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0330328400 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1586.6397417913 31 31 31 1.00e+00 60 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0331579363 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1587.2986956578 31 31 31 1.00e+00 60 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0331016211 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1589.1612445653 31 31 31 1.00e+00 60 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0331507178 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1590.7909867883 31 31 31 1.00e+00 60 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0331731916 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1591.5156361353 31 31 31 1.00e+00 60 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0331739579 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1591.6197843538 31 31 31 1.00e+00 60 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0331667243 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1590.9699166155 31 31 31 1.00e+00 60 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0331374037 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1591.0455685842 31 31 31 1.00e+00 60 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0331395188 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.27D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.35D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1645.61173828745 -1645.78139917150 -0.169660884044 -1646.01012495113 -0.228725779636 -1646.02884098782 -0.018716036682 -1646.04178539184 -0.012944404023 -1646.04275840435 -0.000973012511 -1646.04285517435 -0.000096770003 -1646.04286742261 -0.000012248259 -1646.04286812304 -0.000000700427 -1646.04286821414 -0.000000091105 -1646.04286821824 -0.000000004094 -1646.04286821951 -0.000000001271 -1646.04286822001 -0.000000000504 -1646.04286821984 0.000000000173 -1646.04286821982 0.000000000021 -1646.04286821986 -0.000000000041 -1646.04286822 16 1.641364387504e+03 -7.071303230989e+03 2.186196008433e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -2.96401301e-01 1.72200451e-01 1.84669342e-01 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 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002849528 -0.005711693 -0.013669674 -0.013580971 -0.003166474 0.004564195 0.013097858 0.009380477 -0.010211374 -0.008340363 -0.009917678 0.011327660 0.011631424 0.005177789 -0.000033932 0.000685748 -0.000254927 -0.006005209 -0.008926743 0.001812889 -0.004226379 0.002117714 0.000550648 0.000835212 -0.000681788 -0.000847426 -0.001424552 -0.002396660 0.002128616 0.004096749 0.002250342 0.002810598 0.004164914 -0.005747915 -0.001578042 0.000106378 0.004268909 -0.007363954 -0.004059565 -0.003409585 -0.002575947 -0.003025252 0.000018598 0.002018122 0.005135238 0.005789375 0.001308486 -0.002132475 -0.004372625 0.002158328 0.001742551 -0.003250122 0.008005238 0.004184439 0.011204813 -0.003679974 0.006287691 0.001522395 -0.000923783 0.001276740 -0.000796357 -0.000462786 0.000568876 0.000974845 0.000443031 0.000272361 -0.000724101 -0.000891402 0.000029686 0.000594485 -0.001394668 -0.000119212 -0.000311414 -0.000320557 -0.000324383 -0.000780572 0.000100538 0.000877411 -0.001237272 0.000925485 0.000568965 0.000180883 0.001451611 0.000726099 0.000838516 0.001116353 -0.001418101 -0.001548120 -0.001597902 -0.001148892 -0.001920824 0.001299003 0.001033836 0.013669674 0.004663791 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.04627399594 -1646.04632777306 -0.000053777118 -1646.04632703156 0.000000741499 -1646.04632884678 -0.000001815221 -1646.04632891533 -0.000000068544 -1646.04632892275 -0.000000007421 -1646.04632892320 -0.000000000449 -1646.04632892369 -0.000000000499 -1646.04632892365 0.000000000043 -1646.04632892356 0.000000000089 -1646.04632892359 -0.000000000025 -1646.04632892 11 1.640829154111e+03 -7.057524456400e+03 2.179636544300e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT56944.300S Sun Nov 21 15:06:14 2021 -2.48969728e-01 5.24491001e-02 -3.59555855e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0463289 5.049E-9 1.979E-5 0.7733891,-3.3058416,2.5324524,-9.443235,1.2318628,0.8416076 C01 [X(C14H12Cl2N2O1)] -0.2435033 -0.0812735 0.0114184 -0.000001658 -0.000002404 0.000006583 -0.000012773 -0.000002547 0.000002288 -0.000075884 -0.000002527 0.000007522 0.000047720 0.000032480 -0.000035717 -0.000001276 -0.000026420 -0.000011133 0.000005475 0.000004490 -0.000000773 -0.000029460 0.000013393 0.000013781 0.000028219 -0.000001380 -0.000012090 0.000003336 -0.000004404 0.000008581 -0.000028496 0.000013839 0.000041962 -0.000002393 -0.000014637 -0.000018534 0.000015333 -0.000007644 -0.000005073 -0.000013965 0.000016183 0.000008782 -0.000004392 -0.000010882 -0.000023934 -0.000040911 -0.000016450 -0.000004372 0.000077543 0.000022837 -0.000001215 0.000034175 0.000008024 0.000009298 -0.000046525 -0.000007840 -0.000011650 0.000049148 -0.000034937 0.000032621 -0.000009323 0.000000078 0.000000980 0.000003630 0.000003193 0.000002785 -0.000002918 0.000000146 -0.000002613 0.000002668 0.000003787 0.000001917 -0.000001964 0.000003350 0.000000156 0.000001998 0.000003190 0.000006202 0.000003033 -0.000000599 -0.000006499 0.000005109 -0.000001220 0.000001378 0.000004886 -0.000003765 -0.000002145 -0.000005643 -0.000004409 0.000002576 -0.000003163 0.000015551 0.000000905 -0.000001529 0.000001524 -0.000012566 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS12 PAULAPLA Optimization pyrifenox_E CONF61 gas EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pyrifenox_E CONF61 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/gas/CONF61/opt-b3lyp-pople.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 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7594 1.7551 1.396 1.4289 1.2795 1.3354 1.3372 1.5181 1.5161 1.0898 1.0901 1.4883 1.4 1.4002 1.3955 1.4002 1.3915 1.3899 1.0827 1.3916 1.0852 1.0858 1.3905 1.0811 1.391 1.0819 1.3935 1.0837 1.0863 1.0902 1.0936 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.3321 112.6231 117.5491 109.3749 109.3599 109.3231 110.699 109.7988 108.2608 125.1992 115.4033 118.9836 123.2034 119.2827 117.4868 121.5483 120.9912 117.4214 120.4722 117.569 121.9222 121.8441 118.253 119.9008 119.2037 120.165 120.6312 124.0353 116.5651 119.398 118.6624 120.496 120.8374 118.799 120.9013 120.2991 119.0101 119.71 121.2793 118.5109 121.1149 120.3741 123.2787 116.2111 120.5101 105.3719 110.8144 110.7116 110.0341 110.0356 109.7958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 -176.8956 -178.9413 62.072 -60.0066 -2.0989 -174.6033 0.2774 -179.2542 -0.125 179.9742 -90.5421 81.7162 30.8369 -156.9048 149.2065 -38.5352 -88.3269 89.3387 151.1075 -31.2269 31.6331 -150.7013 -120.8691 61.076 66.1303 -111.9246 4.7828 -177.4703 -177.1296 0.6172 177.5422 -1.9352 -0.6232 179.8994 178.0205 -1.9992 0.2749 -179.7448 -178.1148 1.4042 -0.356 179.1631 177.8091 -1.456 -0.0003 -179.2654 0.0124 -179.6976 179.4814 -0.2286 -0.1421 179.7235 179.8776 -0.2567 179.6228 -0.6461 -1.1147 178.6164 -179.63 0.6408 0.0818 -179.6474 0.0638 179.9605 -179.8029 0.0938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. 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. 0.00109 0.00353 0.00427 0.00708 0.01471 0.01500 0.01671 0.01712 0.01751 0.01779 0.01891 0.02006 0.02167 0.02411 0.02431 0.02460 0.02709 0.02780 0.02973 0.03016 0.03346 0.03450 0.03832 0.04982 0.05557 0.06283 0.08043 0.08457 0.08476 0.10990 0.11289 0.11686 0.11957 0.12265 0.12385 0.12963 0.12989 0.13250 0.15688 0.16071 0.16970 0.17638 0.17884 0.18310 0.18454 0.18614 0.18778 0.19346 0.19749 0.20002 0.20888 0.22351 0.22829 0.24639 0.25206 0.25808 0.27656 0.28583 0.29764 0.31341 0.32934 0.32987 0.33400 0.33935 0.34176 0.34678 0.34883 0.34921 0.35339 0.35571 0.35744 0.36101 0.36236 0.36488 0.38723 0.41668 0.41855 0.43307 0.44078 0.46197 0.46233 0.47444 0.48192 0.49585 0.50580 0.54425 0.74159 Angle between quadratic step and forces= 70.44 degrees. 1 2 0.00048844 0.00000013 0.00000012 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 R32 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.32474 3.31657 2.63797 2.70024 2.41791 2.52345 2.52691 2.86872 2.86500 2.05947 2.05991 2.81248 2.64571 2.64603 2.63718 2.64604 2.62949 2.62649 2.04605 2.62968 2.05077 2.05177 2.62775 2.04290 2.62869 2.04453 2.63337 2.04798 2.05273 2.06011 2.06652 2.06631 1.90820 1.96564 2.05162 1.90895 1.90869 1.90805 1.93206 1.91635 1.88951 2.18514 2.01417 2.07666 2.15030 2.08188 2.05053 2.12142 2.11169 2.04939 2.10264 2.05197 2.12794 2.12658 2.06390 2.09266 2.08050 2.09728 2.10541 2.16482 2.03444 2.08389 2.07105 2.10305 2.10901 2.07343 2.11013 2.09961 2.07712 2.08933 2.11672 2.06841 2.11385 2.10092 2.15162 2.02827 2.10330 1.83909 1.93408 1.93228 1.92046 1.92048 1.91630 -3.08741 -3.12311 1.08336 -1.04731 -0.03663 -3.04740 0.00484 -3.12858 -0.00218 3.14114 -1.58026 1.42622 0.53821 -2.73850 2.60414 -0.67257 -1.54159 1.55925 2.63732 -0.54501 0.55210 -2.63023 -2.10956 1.06598 1.15419 -1.95345 0.08348 -3.09744 -3.09150 0.01077 3.09870 -0.03378 -0.01088 3.13984 3.10704 -0.03489 0.00480 -3.13714 -3.10869 0.02451 -0.00621 3.12699 3.10335 -0.02541 -0.00000 -3.12877 0.00022 -3.13631 3.13254 -0.00399 -0.00248 3.13677 3.13946 -0.00448 3.13501 -0.01128 -0.01945 3.11744 -3.13513 0.01118 0.00143 -3.13544 0.00111 3.14090 -3.13815 0.00164 -0.00001 0.00001 -0.00005 0.00005 0.00000 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00004 -0.00001 -0.00004 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00011 -0.00026 0.00020 0.00001 -0.00007 0.00003 -0.00003 -0.00005 -0.00002 -0.00002 -0.00008 0.00000 -0.00004 -0.00005 -0.00001 -0.00008 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00013 -0.00002 -0.00012 -0.00001 -0.00001 -0.00003 -0.00006 -0.00004 0.00002 0.00015 0.00001 -0.00005 0.00001 0.00004 0.00004 -0.00002 -0.00002 -0.00005 -0.00003 0.00010 0.00005 0.00003 -0.00008 -0.00003 0.00005 -0.00002 -0.00005 -0.00005 0.00010 0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00000 -0.00000 -0.00011 0.00009 0.00002 -0.00005 -0.00000 0.00006 -0.00008 -0.00003 0.00011 0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00007 -0.00001 -0.00009 -0.00008 0.00006 0.00005 0.00007 -0.00003 -0.00083 -0.00085 -0.00081 -0.00005 -0.00020 0.00002 -0.00003 0.00001 0.00002 0.00027 0.00042 0.00030 0.00045 0.00030 0.00045 -0.00017 -0.00012 -0.00018 -0.00013 -0.00016 -0.00011 -0.00004 -0.00012 -0.00017 -0.00025 0.00007 -0.00003 0.00015 0.00005 0.00005 0.00010 -0.00003 0.00002 0.00003 0.00004 -0.00002 -0.00001 -0.00006 -0.00001 -0.00001 0.00003 -0.00013 -0.00010 -0.00003 0.00001 -0.00001 0.00003 -0.00006 -0.00002 0.00004 0.00003 0.00004 0.00002 -0.00001 -0.00001 -0.00004 -0.00005 0.00003 0.00003 -0.00001 -0.00001 -0.00004 -0.00005 -0.00003 -0.00004 0.00002 0.00011 -0.00026 0.00020 0.00001 -0.00007 0.00003 -0.00003 -0.00005 -0.00002 -0.00002 -0.00008 0.00000 -0.00004 -0.00005 -0.00001 -0.00008 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00013 -0.00002 -0.00012 -0.00001 -0.00001 -0.00003 -0.00006 -0.00004 0.00002 0.00015 0.00001 -0.00005 0.00001 0.00004 0.00004 -0.00002 -0.00002 -0.00005 -0.00003 0.00010 0.00005 0.00003 -0.00008 -0.00003 0.00005 -0.00002 -0.00005 -0.00005 0.00010 0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00000 -0.00000 -0.00011 0.00009 0.00002 -0.00005 -0.00000 0.00006 -0.00008 -0.00003 0.00011 0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00007 -0.00001 -0.00009 -0.00008 0.00006 0.00005 0.00007 -0.00003 -0.00083 -0.00085 -0.00081 -0.00005 -0.00020 0.00002 -0.00003 0.00001 0.00002 0.00027 0.00042 0.00030 0.00045 0.00030 0.00045 -0.00017 -0.00012 -0.00018 -0.00013 -0.00016 -0.00011 -0.00004 -0.00012 -0.00017 -0.00025 0.00007 -0.00003 0.00015 0.00005 0.00005 0.00010 -0.00003 0.00002 0.00003 0.00004 -0.00002 -0.00001 -0.00006 -0.00001 -0.00001 0.00003 -0.00013 -0.00010 -0.00003 0.00001 -0.00001 0.00003 -0.00006 -0.00002 0.00004 0.00003 0.00004 0.00002 -0.00001 -0.00001 -0.00004 -0.00005 0.00003 0.00003 -0.00001 -0.00001 -0.00004 -0.00005 -0.00003 -0.00004 3.32476 3.31668 2.63771 2.70044 2.41792 2.52338 2.52694 2.86869 2.86495 2.05945 2.05990 2.81240 2.64571 2.64599 2.63713 2.64602 2.62941 2.62651 2.04605 2.62969 2.05076 2.05176 2.62773 2.04287 2.62856 2.04451 2.63325 2.04797 2.05272 2.06008 2.06646 2.06627 1.90822 1.96580 2.05163 1.90890 1.90870 1.90808 1.93211 1.91633 1.88949 2.18509 2.01414 2.07675 2.15036 2.08190 2.05046 2.12139 2.11175 2.04937 2.10258 2.05191 2.12805 2.12661 2.06389 2.09264 2.08051 2.09730 2.10538 2.16483 2.03444 2.08389 2.07094 2.10315 2.10903 2.07338 2.11012 2.09967 2.07704 2.08930 2.11683 2.06842 2.11385 2.10091 2.15160 2.02822 2.10337 1.83908 1.93398 1.93220 1.92052 1.92054 1.91636 -3.08744 -3.12394 1.08251 -1.04813 -0.03668 -3.04760 0.00486 -3.12860 -0.00217 3.14117 -1.57999 1.42663 0.53851 -2.73806 2.60445 -0.67212 -1.54176 1.55914 2.63715 -0.54514 0.55194 -2.63035 -2.10960 1.06586 1.15402 -1.95370 0.08355 -3.09748 -3.09134 0.01082 3.09875 -0.03368 -0.01091 3.13986 3.10707 -0.03485 0.00478 -3.13715 -3.10875 0.02450 -0.00622 3.12702 3.10322 -0.02551 -0.00003 -3.12877 0.00021 -3.13628 3.13249 -0.00401 -0.00244 3.13680 3.13949 -0.00446 3.13500 -0.01129 -0.01950 3.11740 -3.13511 0.01121 0.00141 -3.13545 0.00107 3.14085 -3.13818 0.00160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000011 0.002023 0.000488 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.386668e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1591.0455685842 31 31 31 1.00e+00 60 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0331395188 0.000000 5.403754 0.000000 4.884448 8.060888 0.000000 4.001016 6.704261 1.395955 0.000000 7.062416 8.854866 4.455680 4.804045 0.000000 3.402776 6.883879 2.692352 2.486137 3.789896 0.000000 3.121184 6.040802 2.227095 1.279505 4.485239 1.518061 0.000000 2.748424 4.553941 3.597745 2.342220 5.307160 2.590194 1.488300 0.000000 4.665744 7.161464 3.356246 3.282784 2.415957 1.516094 2.475904 3.274689 0.000000 1.759377 4.007151 4.659656 3.458219 6.413624 3.289420 2.541119 1.400049 4.177635 0.000000 4.029845 4.013424 4.248553 2.978530 5.349967 3.595413 2.492837 1.400218 3.783350 2.393814 0.000000 4.963666 6.590449 4.631181 4.287512 2.793448 2.541666 3.305695 3.535179 1.395536 4.245742 3.774331 0.000000 5.895730 8.286732 3.293201 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2.355508 2.674373 4.015332 1.089824 2.142220 3.460845 2.157377 4.110526 4.511377 3.391369 2.695118 5.460643 5.770383 6.149178 4.534102 4.734870 3.722513 0.000000 2.758477 6.587177 3.662463 3.293029 4.527581 1.090059 2.141927 2.723521 2.146234 2.945442 3.873786 2.688864 3.381231 4.159708 4.868021 4.965006 4.055340 4.765142 5.065928 1.766474 0.000000 4.884073 4.872197 3.932376 2.833201 4.771765 3.733192 2.663324 2.137334 3.645010 3.371853 1.082725 3.757814 4.196308 3.865469 2.145785 3.378423 4.388513 4.830988 4.658965 4.556998 4.268973 0.000000 4.364007 5.834645 5.126111 4.556902 3.878670 2.757156 3.400850 3.258195 2.155747 3.640844 3.586300 1.085223 3.382790 4.253974 4.205261 4.487936 2.157095 3.386541 6.481322 3.731028 2.507737 3.867986 0.000000 6.086243 8.897563 2.667392 3.429064 2.063692 2.736924 3.391741 4.652214 2.152212 5.759785 5.080780 3.377529 1.085751 6.961419 6.401768 7.217306 3.804984 3.256022 3.647260 2.495175 3.707728 4.593810 4.289128 0.000000 2.825221 2.860986 6.790264 5.549166 8.273774 5.310938 4.691368 3.417293 6.075767 2.152117 3.863729 5.805524 7.379245 1.081054 3.404985 2.154866 6.924402 8.058061 7.765240 6.138522 4.733854 4.946416 4.940518 7.840248 0.000000 5.620182 2.868093 6.294350 5.032173 6.778164 5.655393 4.647845 3.419129 5.589515 3.862331 2.155650 5.180265 6.375757 3.402178 1.081920 2.150379 5.660246 6.437683 6.975304 6.625910 5.809231 2.485271 4.858682 6.947437 4.296022 0.000000 6.850623 7.190568 6.549885 6.205444 3.372125 4.698302 5.325562 5.282515 3.396361 5.927996 5.070942 2.160926 3.802504 6.336774 5.531232 6.136615 1.083743 2.154913 7.754500 5.495233 4.782579 4.923268 2.504542 4.887647 7.078484 5.747843 0.000000 8.280683 9.090624 6.368535 6.468992 2.061825 5.337581 5.986882 6.423964 3.823490 7.422210 6.171317 3.386431 3.253660 8.093988 6.947845 7.861442 2.158437 1.086259 7.320589 5.791916 5.838816 5.616080 4.298638 4.119510 8.972216 7.061309 2.492989 0.000000 6.701326 9.883295 2.013973 3.218901 5.454145 4.577694 4.232481 5.542732 5.051292 6.594899 6.045733 6.379106 4.534139 7.850948 7.387874 8.180782 7.084843 6.640839 1.090163 3.977345 5.544290 5.558432 7.011091 3.587758 8.687315 7.946654 8.137081 7.438108 0.000000 5.792238 8.881045 2.085219 2.591401 6.402721 4.582132 3.765311 4.809420 5.417590 5.693164 5.370231 6.639637 5.329505 6.863313 6.592760 7.241228 7.556540 7.406441 1.093556 4.175920 5.394866 5.085176 7.035161 4.599044 7.632480 7.211199 8.537780 8.300007 1.789172 0.000000 6.495796 8.724848 2.083878 2.573388 5.393780 4.613294 3.782035 4.767403 4.957802 5.959456 4.918844 6.085645 4.583405 7.038274 6.168575 7.111989 6.734563 6.390640 1.093446 4.418997 5.606337 4.298353 6.657725 3.924292 7.966605 6.578905 7.699109 7.156160 1.789097 1.789249 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4025095 0.1970131 0.1641241 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.27D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.35D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.04632892350 -1646.04632892 1 1.640829154271e+03 -7.057524457680e+03 2.179636545420e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9561 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.24% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.39D-14 1.04D-09 XBig12= 2.63D+02 6.00D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.39D-14 1.04D-09 XBig12= 6.43D+01 1.27D+00. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 6.67D-01 5.83D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 4.55D-03 6.80D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 1.41D-05 3.75D-04. 90 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 2.26D-08 1.30D-05. 48 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 3.36D-11 5.16D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 4.39D-14 2.72D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 606 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.076 -23.157 207.321 15.791 12.103 168.509 359.663 -44.680 316.411 37.511 32.484 281.638 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT48635.700S Sun Nov 21 15:40:06 2021 -2.48969316e-01 5.24488090e-02 -3.59554848e-02 2.51075767e+02 -2.31567535e+01 2.07320913e+02 1.57910133e+01 1.21032652e+01 1.68508573e+02 -0.0020 0.0009 0.0011 1.1378 2.6138 4.6883 14.7947 29.2329 33.7646 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 14.7897 29.2315 33.7628 51.7418 66.8819 101.0188 113.6670 145.5282 170.2865 172.8577 188.6962 201.5654 244.3673 295.1625 308.0529 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AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 21-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/gas/CONF61/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrifenox_E CONF61 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1591.0455685842 31 31 31 1.00e+00 60 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0331395188 0.000000 5.403754 0.000000 4.884448 8.060888 0.000000 4.001016 6.704261 1.395955 0.000000 7.062416 8.854866 4.455680 4.804045 0.000000 3.402776 6.883879 2.692352 2.486137 3.789896 0.000000 3.121184 6.040802 2.227095 1.279505 4.485239 1.518061 0.000000 2.748424 4.553941 3.597745 2.342220 5.307160 2.590194 1.488300 0.000000 4.665744 7.161464 3.356246 3.282784 2.415957 1.516094 2.475904 3.274689 0.000000 1.759377 4.007151 4.659656 3.458219 6.413624 3.289420 2.541119 1.400049 4.177635 0.000000 4.029845 4.013424 4.248553 2.978530 5.349967 3.595413 2.492837 1.400218 3.783350 2.393814 0.000000 4.963666 6.590449 4.631181 4.287512 2.793448 2.541666 3.305695 3.535179 1.395536 4.245742 3.774331 0.000000 5.895730 8.286732 3.293201 3.667056 1.335354 2.538762 3.311101 4.326518 1.400221 5.404786 4.640664 2.389131 0.000000 2.701415 2.716784 5.940180 4.656927 7.364380 4.572301 3.819897 2.440599 5.247664 1.391467 2.782776 5.017932 6.495417 0.000000 4.538496 2.726743 5.617409 4.306131 6.445170 4.798042 3.785466 2.438435 4.933617 2.780424 1.389877 4.619015 5.864722 2.424303 0.000000 3.997089 1.755052 6.324122 4.980807 7.358292 5.178798 4.285992 2.798922 5.546501 2.392894 2.393643 5.160485 6.672249 1.390546 1.391042 0.000000 6.334093 7.293577 5.540505 5.314346 2.403097 3.808631 4.500851 4.699963 2.403962 5.492463 4.622370 1.391569 2.719503 6.115996 5.336359 6.027152 0.000000 7.225408 8.395732 5.420274 5.486595 1.337183 4.252359 4.942890 5.436301 2.737644 6.427381 5.317743 2.393656 2.285378 7.181584 6.193319 7.058364 1.393517 0.000000 5.959561 8.877567 1.428905 2.304585 5.412509 4.118077 3.459516 4.644593 4.701028 5.709569 5.102755 5.951472 4.417717 6.911665 6.411193 7.197265 6.745873 6.468599 0.000000 3.878880 7.872048 2.355508 2.674373 4.015332 1.089824 2.142220 3.460845 2.157377 4.110526 4.511377 3.391369 2.695118 5.460643 5.770383 6.149178 4.534102 4.734870 3.722513 0.000000 2.758477 6.587177 3.662463 3.293029 4.527581 1.090059 2.141927 2.723521 2.146234 2.945442 3.873786 2.688864 3.381231 4.159708 4.868021 4.965006 4.055340 4.765142 5.065928 1.766474 0.000000 4.884073 4.872197 3.932376 2.833201 4.771765 3.733192 2.663324 2.137334 3.645010 3.371853 1.082725 3.757814 4.196308 3.865469 2.145785 3.378423 4.388513 4.830988 4.658965 4.556998 4.268973 0.000000 4.364007 5.834645 5.126111 4.556902 3.878670 2.757156 3.400850 3.258195 2.155747 3.640844 3.586300 1.085223 3.382790 4.253974 4.205261 4.487936 2.157095 3.386541 6.481322 3.731028 2.507737 3.867986 0.000000 6.086243 8.897563 2.667392 3.429064 2.063692 2.736924 3.391741 4.652214 2.152212 5.759785 5.080780 3.377529 1.085751 6.961419 6.401768 7.217306 3.804984 3.256022 3.647260 2.495175 3.707728 4.593810 4.289128 0.000000 2.825221 2.860986 6.790264 5.549166 8.273774 5.310938 4.691368 3.417293 6.075767 2.152117 3.863729 5.805524 7.379245 1.081054 3.404985 2.154866 6.924402 8.058061 7.765240 6.138522 4.733854 4.946416 4.940518 7.840248 0.000000 5.620182 2.868093 6.294350 5.032173 6.778164 5.655393 4.647845 3.419129 5.589515 3.862331 2.155650 5.180265 6.375757 3.402178 1.081920 2.150379 5.660246 6.437683 6.975304 6.625910 5.809231 2.485271 4.858682 6.947437 4.296022 0.000000 6.850623 7.190568 6.549885 6.205444 3.372125 4.698302 5.325562 5.282515 3.396361 5.927996 5.070942 2.160926 3.802504 6.336774 5.531232 6.136615 1.083743 2.154913 7.754500 5.495233 4.782579 4.923268 2.504542 4.887647 7.078484 5.747843 0.000000 8.280683 9.090624 6.368535 6.468992 2.061825 5.337581 5.986882 6.423964 3.823490 7.422210 6.171317 3.386431 3.253660 8.093988 6.947845 7.861442 2.158437 1.086259 7.320589 5.791916 5.838816 5.616080 4.298638 4.119510 8.972216 7.061309 2.492989 0.000000 6.701326 9.883295 2.013973 3.218901 5.454145 4.577694 4.232481 5.542732 5.051292 6.594899 6.045733 6.379106 4.534139 7.850948 7.387874 8.180782 7.084843 6.640839 1.090163 3.977345 5.544290 5.558432 7.011091 3.587758 8.687315 7.946654 8.137081 7.438108 0.000000 5.792238 8.881045 2.085219 2.591401 6.402721 4.582132 3.765311 4.809420 5.417590 5.693164 5.370231 6.639637 5.329505 6.863313 6.592760 7.241228 7.556540 7.406441 1.093556 4.175920 5.394866 5.085176 7.035161 4.599044 7.632480 7.211199 8.537780 8.300007 1.789172 0.000000 6.495796 8.724848 2.083878 2.573388 5.393780 4.613294 3.782035 4.767403 4.957802 5.959456 4.918844 6.085645 4.583405 7.038274 6.168575 7.111989 6.734563 6.390640 1.093446 4.418997 5.606337 4.298353 6.657725 3.924292 7.966605 6.578905 7.699109 7.156160 1.789097 1.789249 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4025095 0.1970131 0.1641241 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.27D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.35D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.04632892364 -1646.04632892 1 1.640829154086e+03 -7.057524457218e+03 2.179636545143e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT582.100S Sun Nov 21 15:40:33 2021 GINC-BELVIS12 PAULAPLA 21-Nov-2021 0 Wavefunction pyrifenox_E CONF61 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0463289 RMSD=3.904e-09 Dipole=-0.2435039,-0.0812733,0.0114184 Quadrupole=0.7733891,-3.3058407,2.5324515,-9.4432348,1.2318625,0.8416078 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.7369772612 -2.0275619703 -2.1724701921 0 -4.4112021222 -1.447736512 1.7472781991 0 3.4104421136 -0.6134336385 -0.0144657765 0 2.1449573103 -1.0189182659 0.4131084202 0 2.5725815148 3.7593141073 0.1591834171 0 1.3915287859 0.511159455 -1.3957827306 0 1.2015487182 -0.4895977206 -0.2702159292 0 -0.1763250439 -0.7801488618 0.2115317741 0 1.3617244387 1.9170675112 -0.8291489304 0 -1.1454694227 -1.4148728477 -0.5746116483 0 -0.5528627445 -0.3716083012 1.4968033998 0 0.1656243913 2.6218006251 -0.6869667424 0 2.5338899479 2.5395231527 -0.3828337656 0 -2.441704443 -1.6272992699 -0.11544912 0 -1.8401289389 -0.5703964467 1.9817652464 0 -2.7760302641 -1.1934430749 1.1626800829 0 0.189853205 3.8935937236 -0.1226811903 0 1.4153149728 4.4174215761 0.2844277115 0 4.40832741 -1.2985788652 0.744856269 0 2.3405129179 0.317208091 -1.8953100667 0 0.5905715179 0.3899931806 -2.1251766334 0 0.1874286827 0.119071848 2.1160736815 0 -0.7699425015 2.1797811555 -1.0141392833 0 3.4807343468 2.0146220342 -0.4654218783 0 -3.1685445467 -2.1305524526 -0.7376370916 0 -2.1159432793 -0.2441871689 2.9757796575 0 -0.7198764279 4.4700002728 -0.0016574104 0 1.4718663865 5.4072355291 0.7283068949 0 5.3621821127 -0.9225107274 0.3744662531 0 4.3442227522 -2.37860906 0.5858243496 0 4.305427573 -1.0743740929 1.810111042 Gaussian 16 21-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/gas/CONF61/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrifenox_E CONF61 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1591.0455685842 31 31 31 1.00e+00 60 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0331395188 0.000000 5.403754 0.000000 4.884448 8.060888 0.000000 4.001016 6.704261 1.395955 0.000000 7.062416 8.854866 4.455680 4.804045 0.000000 3.402776 6.883879 2.692352 2.486137 3.789896 0.000000 3.121184 6.040802 2.227095 1.279505 4.485239 1.518061 0.000000 2.748424 4.553941 3.597745 2.342220 5.307160 2.590194 1.488300 0.000000 4.665744 7.161464 3.356246 3.282784 2.415957 1.516094 2.475904 3.274689 0.000000 1.759377 4.007151 4.659656 3.458219 6.413624 3.289420 2.541119 1.400049 4.177635 0.000000 4.029845 4.013424 4.248553 2.978530 5.349967 3.595413 2.492837 1.400218 3.783350 2.393814 0.000000 4.963666 6.590449 4.631181 4.287512 2.793448 2.541666 3.305695 3.535179 1.395536 4.245742 3.774331 0.000000 5.895730 8.286732 3.293201 3.667056 1.335354 2.538762 3.311101 4.326518 1.400221 5.404786 4.640664 2.389131 0.000000 2.701415 2.716784 5.940180 4.656927 7.364380 4.572301 3.819897 2.440599 5.247664 1.391467 2.782776 5.017932 6.495417 0.000000 4.538496 2.726743 5.617409 4.306131 6.445170 4.798042 3.785466 2.438435 4.933617 2.780424 1.389877 4.619015 5.864722 2.424303 0.000000 3.997089 1.755052 6.324122 4.980807 7.358292 5.178798 4.285992 2.798922 5.546501 2.392894 2.393643 5.160485 6.672249 1.390546 1.391042 0.000000 6.334093 7.293577 5.540505 5.314346 2.403097 3.808631 4.500851 4.699963 2.403962 5.492463 4.622370 1.391569 2.719503 6.115996 5.336359 6.027152 0.000000 7.225408 8.395732 5.420274 5.486595 1.337183 4.252359 4.942890 5.436301 2.737644 6.427381 5.317743 2.393656 2.285378 7.181584 6.193319 7.058364 1.393517 0.000000 5.959561 8.877567 1.428905 2.304585 5.412509 4.118077 3.459516 4.644593 4.701028 5.709569 5.102755 5.951472 4.417717 6.911665 6.411193 7.197265 6.745873 6.468599 0.000000 3.878880 7.872048 2.355508 2.674373 4.015332 1.089824 2.142220 3.460845 2.157377 4.110526 4.511377 3.391369 2.695118 5.460643 5.770383 6.149178 4.534102 4.734870 3.722513 0.000000 2.758477 6.587177 3.662463 3.293029 4.527581 1.090059 2.141927 2.723521 2.146234 2.945442 3.873786 2.688864 3.381231 4.159708 4.868021 4.965006 4.055340 4.765142 5.065928 1.766474 0.000000 4.884073 4.872197 3.932376 2.833201 4.771765 3.733192 2.663324 2.137334 3.645010 3.371853 1.082725 3.757814 4.196308 3.865469 2.145785 3.378423 4.388513 4.830988 4.658965 4.556998 4.268973 0.000000 4.364007 5.834645 5.126111 4.556902 3.878670 2.757156 3.400850 3.258195 2.155747 3.640844 3.586300 1.085223 3.382790 4.253974 4.205261 4.487936 2.157095 3.386541 6.481322 3.731028 2.507737 3.867986 0.000000 6.086243 8.897563 2.667392 3.429064 2.063692 2.736924 3.391741 4.652214 2.152212 5.759785 5.080780 3.377529 1.085751 6.961419 6.401768 7.217306 3.804984 3.256022 3.647260 2.495175 3.707728 4.593810 4.289128 0.000000 2.825221 2.860986 6.790264 5.549166 8.273774 5.310938 4.691368 3.417293 6.075767 2.152117 3.863729 5.805524 7.379245 1.081054 3.404985 2.154866 6.924402 8.058061 7.765240 6.138522 4.733854 4.946416 4.940518 7.840248 0.000000 5.620182 2.868093 6.294350 5.032173 6.778164 5.655393 4.647845 3.419129 5.589515 3.862331 2.155650 5.180265 6.375757 3.402178 1.081920 2.150379 5.660246 6.437683 6.975304 6.625910 5.809231 2.485271 4.858682 6.947437 4.296022 0.000000 6.850623 7.190568 6.549885 6.205444 3.372125 4.698302 5.325562 5.282515 3.396361 5.927996 5.070942 2.160926 3.802504 6.336774 5.531232 6.136615 1.083743 2.154913 7.754500 5.495233 4.782579 4.923268 2.504542 4.887647 7.078484 5.747843 0.000000 8.280683 9.090624 6.368535 6.468992 2.061825 5.337581 5.986882 6.423964 3.823490 7.422210 6.171317 3.386431 3.253660 8.093988 6.947845 7.861442 2.158437 1.086259 7.320589 5.791916 5.838816 5.616080 4.298638 4.119510 8.972216 7.061309 2.492989 0.000000 6.701326 9.883295 2.013973 3.218901 5.454145 4.577694 4.232481 5.542732 5.051292 6.594899 6.045733 6.379106 4.534139 7.850948 7.387874 8.180782 7.084843 6.640839 1.090163 3.977345 5.544290 5.558432 7.011091 3.587758 8.687315 7.946654 8.137081 7.438108 0.000000 5.792238 8.881045 2.085219 2.591401 6.402721 4.582132 3.765311 4.809420 5.417590 5.693164 5.370231 6.639637 5.329505 6.863313 6.592760 7.241228 7.556540 7.406441 1.093556 4.175920 5.394866 5.085176 7.035161 4.599044 7.632480 7.211199 8.537780 8.300007 1.789172 0.000000 6.495796 8.724848 2.083878 2.573388 5.393780 4.613294 3.782035 4.767403 4.957802 5.959456 4.918844 6.085645 4.583405 7.038274 6.168575 7.111989 6.734563 6.390640 1.093446 4.418997 5.606337 4.298353 6.657725 3.924292 7.966605 6.578905 7.699109 7.156160 1.789097 1.789249 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4025095 0.1970131 0.1641241 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.27D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.35D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.04632892364 -1646.04632892 1 1.640829154086e+03 -7.057524457218e+03 2.179636545143e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7205 262.65 0.0092 0.000 75 78 -0.10400 75 79 0.60303 75 80 0.15529 76 77 0.12832 76 79 0.24054 -1645.87285327 2 Singlet-A 4.7828 259.23 0.0704 0.000 72 77 0.10867 74 77 0.26964 75 79 -0.12616 76 77 0.59272 76 78 0.13018 3 Singlet-A 4.8146 257.52 0.0068 0.000 72 77 0.21554 73 77 0.26169 73 78 0.11137 74 78 -0.12230 76 77 -0.18467 76 78 0.53008 4 Singlet-A 4.9077 252.63 0.0057 0.000 75 77 0.47171 75 79 -0.12926 75 80 0.43943 76 80 0.15296 5 Singlet-A 5.0246 246.75 0.1212 0.000 71 77 0.11455 74 77 0.55400 76 77 -0.22147 76 78 -0.11446 76 79 -0.22573 6 Singlet-A 5.1163 242.33 0.0782 0.000 74 77 0.21627 75 79 -0.21424 76 77 -0.12736 76 79 0.58695 7 Singlet-A 5.1960 238.61 0.0058 0.000 73 77 -0.10800 74 78 0.13149 75 77 0.46855 75 78 0.11861 75 80 -0.31471 76 78 0.14413 76 80 -0.25006 8 Singlet-A 5.2561 235.89 0.0200 0.000 72 77 -0.14491 72 78 0.15293 73 77 -0.25825 73 78 -0.24470 74 78 0.35278 75 77 -0.18092 75 80 0.20735 76 78 0.32495 9 Singlet-A 5.3151 233.27 0.0140 0.000 70 80 0.10759 71 80 0.11261 72 77 -0.20407 73 77 0.11681 73 78 -0.11349 74 79 0.50159 75 78 0.11181 75 80 -0.11421 76 78 0.10023 76 80 0.24606 10 Singlet-A 5.3763 230.61 0.0070 0.000 72 77 -0.13869 72 78 -0.10903 73 77 0.33432 73 79 -0.10055 74 78 0.34122 74 79 -0.26515 74 80 -0.12336 75 80 -0.12224 76 79 0.10676 76 80 0.26643 PT24338.900S Sun Nov 21 15:57:35 2021 GINC-BELVIS12 PAULAPLA 21-Nov-2021 0 Electronic spectrum pyrifenox_ECONF61 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0463289 RMSD=4.064e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.7369772612 -2.0275619703 -2.1724701921 0 -4.4112021222 -1.447736512 1.7472781991 0 3.4104421136 -0.6134336385 -0.0144657765 0 2.1449573103 -1.0189182659 0.4131084202 0 2.5725815148 3.7593141073 0.1591834171 0 1.3915287859 0.511159455 -1.3957827306 0 1.2015487182 -0.4895977206 -0.2702159292 0 -0.1763250439 -0.7801488618 0.2115317741 0 1.3617244387 1.9170675112 -0.8291489304 0 -1.1454694227 -1.4148728477 -0.5746116483 0 -0.5528627445 -0.3716083012 1.4968033998 0 0.1656243913 2.6218006251 -0.6869667424 0 2.5338899479 2.5395231527 -0.3828337656 0 -2.441704443 -1.6272992699 -0.11544912 0 -1.8401289389 -0.5703964467 1.9817652464 0 -2.7760302641 -1.1934430749 1.1626800829 0 0.189853205 3.8935937236 -0.1226811903 0 1.4153149728 4.4174215761 0.2844277115 0 4.40832741 -1.2985788652 0.744856269 0 2.3405129179 0.317208091 -1.8953100667 0 0.5905715179 0.3899931806 -2.1251766334 0 0.1874286827 0.119071848 2.1160736815 0 -0.7699425015 2.1797811555 -1.0141392833 0 3.4807343468 2.0146220342 -0.4654218783 0 -3.1685445467 -2.1305524526 -0.7376370916 0 -2.1159432793 -0.2441871689 2.9757796575 0 -0.7198764279 4.4700002728 -0.0016574104 0 1.4718663865 5.4072355291 0.7283068949 0 5.3621821127 -0.9225107274 0.3744662531 0 4.3442227522 -2.37860906 0.5858243496 0 4.305427573 -1.0743740929 1.810111042 Gaussian 16 21-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/gas/CONF61/opt-b3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrifenox_E CONF61 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 979 A 865 A 865 1268 979 76 76 1591.0455685842 31 31 31 1.00e+00 60 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0331395188 0.000000 5.403754 0.000000 4.884448 8.060888 0.000000 4.001016 6.704261 1.395955 0.000000 7.062416 8.854866 4.455680 4.804045 0.000000 3.402776 6.883879 2.692352 2.486137 3.789896 0.000000 3.121184 6.040802 2.227095 1.279505 4.485239 1.518061 0.000000 2.748424 4.553941 3.597745 2.342220 5.307160 2.590194 1.488300 0.000000 4.665744 7.161464 3.356246 3.282784 2.415957 1.516094 2.475904 3.274689 0.000000 1.759377 4.007151 4.659656 3.458219 6.413624 3.289420 2.541119 1.400049 4.177635 0.000000 4.029845 4.013424 4.248553 2.978530 5.349967 3.595413 2.492837 1.400218 3.783350 2.393814 0.000000 4.963666 6.590449 4.631181 4.287512 2.793448 2.541666 3.305695 3.535179 1.395536 4.245742 3.774331 0.000000 5.895730 8.286732 3.293201 3.667056 1.335354 2.538762 3.311101 4.326518 1.400221 5.404786 4.640664 2.389131 0.000000 2.701415 2.716784 5.940180 4.656927 7.364380 4.572301 3.819897 2.440599 5.247664 1.391467 2.782776 5.017932 6.495417 0.000000 4.538496 2.726743 5.617409 4.306131 6.445170 4.798042 3.785466 2.438435 4.933617 2.780424 1.389877 4.619015 5.864722 2.424303 0.000000 3.997089 1.755052 6.324122 4.980807 7.358292 5.178798 4.285992 2.798922 5.546501 2.392894 2.393643 5.160485 6.672249 1.390546 1.391042 0.000000 6.334093 7.293577 5.540505 5.314346 2.403097 3.808631 4.500851 4.699963 2.403962 5.492463 4.622370 1.391569 2.719503 6.115996 5.336359 6.027152 0.000000 7.225408 8.395732 5.420274 5.486595 1.337183 4.252359 4.942890 5.436301 2.737644 6.427381 5.317743 2.393656 2.285378 7.181584 6.193319 7.058364 1.393517 0.000000 5.959561 8.877567 1.428905 2.304585 5.412509 4.118077 3.459516 4.644593 4.701028 5.709569 5.102755 5.951472 4.417717 6.911665 6.411193 7.197265 6.745873 6.468599 0.000000 3.878880 7.872048 2.355508 2.674373 4.015332 1.089824 2.142220 3.460845 2.157377 4.110526 4.511377 3.391369 2.695118 5.460643 5.770383 6.149178 4.534102 4.734870 3.722513 0.000000 2.758477 6.587177 3.662463 3.293029 4.527581 1.090059 2.141927 2.723521 2.146234 2.945442 3.873786 2.688864 3.381231 4.159708 4.868021 4.965006 4.055340 4.765142 5.065928 1.766474 0.000000 4.884073 4.872197 3.932376 2.833201 4.771765 3.733192 2.663324 2.137334 3.645010 3.371853 1.082725 3.757814 4.196308 3.865469 2.145785 3.378423 4.388513 4.830988 4.658965 4.556998 4.268973 0.000000 4.364007 5.834645 5.126111 4.556902 3.878670 2.757156 3.400850 3.258195 2.155747 3.640844 3.586300 1.085223 3.382790 4.253974 4.205261 4.487936 2.157095 3.386541 6.481322 3.731028 2.507737 3.867986 0.000000 6.086243 8.897563 2.667392 3.429064 2.063692 2.736924 3.391741 4.652214 2.152212 5.759785 5.080780 3.377529 1.085751 6.961419 6.401768 7.217306 3.804984 3.256022 3.647260 2.495175 3.707728 4.593810 4.289128 0.000000 2.825221 2.860986 6.790264 5.549166 8.273774 5.310938 4.691368 3.417293 6.075767 2.152117 3.863729 5.805524 7.379245 1.081054 3.404985 2.154866 6.924402 8.058061 7.765240 6.138522 4.733854 4.946416 4.940518 7.840248 0.000000 5.620182 2.868093 6.294350 5.032173 6.778164 5.655393 4.647845 3.419129 5.589515 3.862331 2.155650 5.180265 6.375757 3.402178 1.081920 2.150379 5.660246 6.437683 6.975304 6.625910 5.809231 2.485271 4.858682 6.947437 4.296022 0.000000 6.850623 7.190568 6.549885 6.205444 3.372125 4.698302 5.325562 5.282515 3.396361 5.927996 5.070942 2.160926 3.802504 6.336774 5.531232 6.136615 1.083743 2.154913 7.754500 5.495233 4.782579 4.923268 2.504542 4.887647 7.078484 5.747843 0.000000 8.280683 9.090624 6.368535 6.468992 2.061825 5.337581 5.986882 6.423964 3.823490 7.422210 6.171317 3.386431 3.253660 8.093988 6.947845 7.861442 2.158437 1.086259 7.320589 5.791916 5.838816 5.616080 4.298638 4.119510 8.972216 7.061309 2.492989 0.000000 6.701326 9.883295 2.013973 3.218901 5.454145 4.577694 4.232481 5.542732 5.051292 6.594899 6.045733 6.379106 4.534139 7.850948 7.387874 8.180782 7.084843 6.640839 1.090163 3.977345 5.544290 5.558432 7.011091 3.587758 8.687315 7.946654 8.137081 7.438108 0.000000 5.792238 8.881045 2.085219 2.591401 6.402721 4.582132 3.765311 4.809420 5.417590 5.693164 5.370231 6.639637 5.329505 6.863313 6.592760 7.241228 7.556540 7.406441 1.093556 4.175920 5.394866 5.085176 7.035161 4.599044 7.632480 7.211199 8.537780 8.300007 1.789172 0.000000 6.495796 8.724848 2.083878 2.573388 5.393780 4.613294 3.782035 4.767403 4.957802 5.959456 4.918844 6.085645 4.583405 7.038274 6.168575 7.111989 6.734563 6.390640 1.093446 4.418997 5.606337 4.298353 6.657725 3.924292 7.966605 6.578905 7.699109 7.156160 1.789097 1.789249 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 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 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4025095 0.1970131 0.1641241 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 865 RedAO= T EigKep= 1.16D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 6.93D-07 NBFU= 862 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 973 970 970 970 973 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.04978024653 -1646.10708290546 -0.057302658931 -1646.10691778086 0.000165124596 -1646.10747017179 -0.000552390932 -1646.10749625842 -0.000026086631 -1646.10750214371 -0.000005885291 -1646.10750330800 -0.000001164283 -1646.10750337969 -0.000000071696 -1646.10750339592 -0.000000016230 -1646.10750339688 -0.000000000953 -1646.10750339697 -0.000000000091 -1646.10750339682 0.000000000151 -1646.10750340 12 1.640555226404e+03 -7.057635523953e+03 2.179960365086e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244783598 LenY= 4243824178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT22903.900S Sun Nov 21 16:13:34 2021 GINC-BELVIS12 PAULAPLA 21-Nov-2021 0 Single Point pyrifenox_E CONF61 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1075034 RMSD=7.674e-09 Dipole=-0.2316472,-0.0752627,-0.008022 Quadrupole=0.6499402,-3.1311762,2.481236,-9.0369958,1.0863781,0.7895858 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.7369772612 -2.0275619703 -2.1724701921 0 -4.4112021222 -1.447736512 1.7472781991 0 3.4104421136 -0.6134336385 -0.0144657765 0 2.1449573103 -1.0189182659 0.4131084202 0 2.5725815148 3.7593141073 0.1591834171 0 1.3915287859 0.511159455 -1.3957827306 0 1.2015487182 -0.4895977206 -0.2702159292 0 -0.1763250439 -0.7801488618 0.2115317741 0 1.3617244387 1.9170675112 -0.8291489304 0 -1.1454694227 -1.4148728477 -0.5746116483 0 -0.5528627445 -0.3716083012 1.4968033998 0 0.1656243913 2.6218006251 -0.6869667424 0 2.5338899479 2.5395231527 -0.3828337656 0 -2.441704443 -1.6272992699 -0.11544912 0 -1.8401289389 -0.5703964467 1.9817652464 0 -2.7760302641 -1.1934430749 1.1626800829 0 0.189853205 3.8935937236 -0.1226811903 0 1.4153149728 4.4174215761 0.2844277115 0 4.40832741 -1.2985788652 0.744856269 0 2.3405129179 0.317208091 -1.8953100667 0 0.5905715179 0.3899931806 -2.1251766334 0 0.1874286827 0.119071848 2.1160736815 0 -0.7699425015 2.1797811555 -1.0141392833 0 3.4807343468 2.0146220342 -0.4654218783 0 -3.1685445467 -2.1305524526 -0.7376370916 0 -2.1159432793 -0.2441871689 2.9757796575 0 -0.7198764279 4.4700002728 -0.0016574104 0 1.4718663865 5.4072355291 0.7283068949 0 5.3621821127 -0.9225107274 0.3744662531 0 4.3442227522 -2.37860906 0.5858243496 0 4.305427573 -1.0743740929 1.810111042