Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.2213,.1389,-1.3869;.7833,1.0381,-.5132;-.3161,.2859,-2.3291;-1.3206,1.4571,-.6867;.74,-1.0903,-1.2508;1.2281,-1.4642,.8789;-1.7335,-.9114,.763;-.9262,-.969,1.2938;1.2476,1.5369,.2263;.5128,2.0505,.5759;-1.3738,-.7006,-.1184;1.2145,-.033,1.3571;1.4551,-1.793,-1.089;2.2663,-1.2828,-1.1191;-1.8484,1.9906,-.057;-2.1073,1.2974,.5607;1.103,-.9425,1.6879; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.1914020840 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.075e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.2213,.1389,-1.3869;.7833,1.0381,-.5132;-.3161,.2859,-2.3291;-1.3206,1.4571,-.6867;.74,-1.0903,-1.2508;1.2281,-1.4642,.8789;-1.7335,-.9114,.763;-.9262,-.969,1.2938;1.2476,1.5369,.2263;.5128,2.0505,.5759;-1.3738,-.7006,-.1184;1.2145,-.033,1.3571;1.4551,-1.793,-1.089;2.2663,-1.2828,-1.1191;-1.8484,1.9906,-.057;-2.1073,1.2974,.5607;1.103,-.9425,1.6879; -457.11681732 294.19140208 -751.30821941 -1227.24429346 475.93607405 -911.59365182 454.47683449 2.00580884 30.000029976339 30.000029976339 60.000059952678 -30.009852804997 -2.677321384540 -32.687174189536 0 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3135 -525.3028 -525.2334 -525.1087 -524.9825 -524.1804 -25.5641 -25.2363 -25.1388 -25.0760 -24.8506 -22.9921 -11.1755 -11.0319 -10.9460 -10.7364 -10.6772 -8.6229 -7.8945 -7.7854 -7.5028 -7.4020 -6.7960 -5.2528 -5.2305 -5.1237 -5.0709 -4.9249 -4.0780 -4.0312 7.1408 8.5541 8.9996 9.7737 10.1089 11.7541 12.1161 12.4842 12.9745 13.9122 14.4768 26.7619 27.3127 27.7293 27.9891 28.5670 28.9241 30.2949 30.5673 30.8984 31.0193 31.3850 31.8119 32.1647 32.3509 32.8077 32.9612 34.4389 35.1838 36.1214 36.4771 36.7352 37.7446 38.1071 38.4155 39.8659 41.1444 42.5539 43.4920 43.8845 50.5593 52.3433 52.7421 52.8539 53.0246 53.4064 53.6002 53.6488 53.7533 53.7756 53.9945 54.3547 54.3880 54.5610 54.6261 54.8605 54.9579 55.2855 55.7302 56.2538 57.6299 59.2236 59.6529 60.1060 61.6013 71.8200 72.0213 72.3425 73.4707 73.9854 76.1271 78.1040 78.3452 78.6365 80.6449 81.9267 690.6089 694.7692 697.2669 697.5525 698.3480 701.7491 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934637 0.429430 0.355392 0.413681 0.436489 0.415571 -0.918945 0.410643 -0.910121 0.399215 0.423212 0.418285 -0.896460 0.378721 -0.914687 0.404072 -0.909861 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9346 0.5706 0.6446 0.5863 0.5635 0.5844 8.9189 0.5894 8.9101 0.6008 0.5768 0.5817 8.8965 0.6213 8.9147 0.5959 8.9099 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9346 0.4294 0.3554 0.4137 0.4365 0.4156 -0.9189 0.4106 -0.9101 0.3992 0.4232 0.4183 -0.8965 0.3787 -0.9147 0.4041 -0.9099 1.6283 0.8528 0.8472 0.8645 0.8446 0.8499 1.5762 0.8512 1.5964 0.8395 0.8492 0.8523 1.5881 0.8355 1.5647 0.8448 1.6001 1.6283 0.8528 0.8472 0.8645 0.8446 0.8499 1.5762 0.8512 1.5964 0.8395 0.8492 0.8523 1.5881 0.8355 1.5647 0.8448 1.6001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2203 0.8321 0.1530 0.2376 0.1255 0.6213 0.6999 0.5979 0.1188 0.7329 0.7505 0.7145 0.1056 0.7957 0.1350 0.7189 0.8321 0.7814 0 1 0 2 0 3 0 4 0 10 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 16 8 9 8 11 11 16 12 13 14 15 -0.006292717 -457.072868834716 0.58511 -0.02292 0.56219 0.46487 -0.16928 0.29559 -1.35736 0.67097 -0.68638 0.93518 2.37703 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.2221,.1414,-1.3879;.7932,1.0194,-.5028;-.3172,.2871,-2.3303;-1.3244,1.4568,-.6881;.7388,-1.0893,-1.2458;1.2203,-1.4634,.8779;-1.733,-.9051,.763;-.9253,-.9721,1.2921;1.2514,1.547,.2215;.5062,2.0434,.5741;-1.372,-.7003,-.1195;1.2048,-.0311,1.3532;1.4557,-1.7918,-1.0905;2.2659,-1.28,-1.1193;-1.8445,1.9917,-.0534;-2.1101,1.2964,.5593;1.1156,-.9413,1.6899; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.0509775535 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.066e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.016 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.2221,.1414,-1.3879;.7932,1.0194,-.5028;-.3172,.2871,-2.3303;-1.3244,1.4568,-.6881;.7388,-1.0893,-1.2458;1.2203,-1.4634,.8779;-1.733,-.9051,.763;-.9253,-.9721,1.2921;1.2514,1.547,.2215;.5062,2.0434,.5741;-1.372,-.7003,-.1195;1.2048,-.0311,1.3532;1.4557,-1.7918,-1.0905;2.2659,-1.28,-1.1193;-1.8445,1.9917,-.0534;-2.1101,1.2964,.5593;1.1156,-.9413,1.6899; -457.11671567 294.05097755 -751.16769322 -1226.92903822 475.76134500 -911.58859854 454.47188287 2.00581957 30.000039543779 30.000039543779 60.000079087558 -30.008947793944 -2.677180233139 -32.686128027083 0 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3384 -525.3340 -525.2312 -525.1144 -525.0352 -524.1846 -25.5794 -25.2472 -25.1564 -25.0871 -24.8836 -22.9975 -11.1964 -11.0501 -10.9399 -10.7730 -10.6885 -8.6396 -7.8933 -7.8007 -7.5208 -7.4258 -6.8127 -5.2658 -5.2430 -5.1420 -5.0871 -4.9655 -4.0807 -4.0397 7.1191 8.5492 8.9977 9.7456 10.0919 11.7291 12.0938 12.4700 12.9233 13.8887 14.4787 26.7370 27.3069 27.7313 27.9685 28.5422 28.9722 30.2822 30.5800 30.9130 30.9982 31.3795 31.8133 32.1489 32.3464 32.7302 32.9429 34.3946 35.1285 36.1046 36.4474 36.7035 37.7281 38.1470 38.4157 39.9560 41.1198 42.5099 43.5033 44.0372 50.5428 52.3326 52.7022 52.8271 53.0111 53.3800 53.5956 53.6395 53.7279 53.7608 54.0241 54.3513 54.3871 54.5551 54.6231 54.8173 54.9167 55.2538 55.6808 56.2540 57.5800 59.2278 59.5904 60.1010 61.6030 71.8471 71.9493 72.2450 73.4435 73.9767 76.0945 78.0031 78.3537 78.5710 80.7201 81.9150 690.5862 694.7471 697.1910 697.5351 698.3757 701.7321 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.935436 0.429216 0.356117 0.414046 0.436111 0.415239 -0.917615 0.409466 -0.910444 0.399633 0.423197 0.416946 -0.896679 0.379417 -0.914357 0.404191 -0.909048 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9354 0.5708 0.6439 0.5860 0.5639 0.5848 8.9176 0.5905 8.9104 0.6004 0.5768 0.5831 8.8967 0.6206 8.9144 0.5958 8.9090 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9354 0.4292 0.3561 0.4140 0.4361 0.4152 -0.9176 0.4095 -0.9104 0.3996 0.4232 0.4169 -0.8967 0.3794 -0.9144 0.4042 -0.9090 1.6275 0.8531 0.8469 0.8639 0.8450 0.8502 1.5772 0.8519 1.5967 0.8398 0.8494 0.8538 1.5882 0.8351 1.5658 0.8446 1.5998 1.6275 0.8531 0.8469 0.8639 0.8450 0.8502 1.5772 0.8519 1.5967 0.8398 0.8494 0.8538 1.5882 0.8351 1.5658 0.8446 1.5998 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.2189 0.8315 0.1531 0.2375 0.1265 0.6221 0.6999 0.5980 0.1188 0.7330 0.7520 0.7137 0.1047 0.7945 0.1357 0.7193 0.8316 0.7813 0 1 0 2 0 3 0 4 0 10 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 16 8 9 8 11 11 16 12 13 14 15 -0.006297132 -457.072797837015 0.53580 -0.01802 0.51778 0.41181 -0.15743 0.25437 -1.35327 0.66673 -0.68654 0.89674 2.27932 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.2225,.1397,-1.3873;.7885,1.0272,-.5072;-.318,.2855,-2.3296;-1.3218,1.458,-.6865;.7401,-1.0893,-1.2497;1.2257,-1.4641,.8789;-1.7333,-.9091,.7618;-.9263,-.9703,1.2927;1.2494,1.5426,.2233;.5089,2.0466,.5745;-1.3724,-.6991,-.1194;1.2105,-.0322,1.3552;1.4554,-1.792,-1.0888;2.2664,-1.2816,-1.1187;-1.8467,1.9917,-.0547;-2.1089,1.297,.56;1.1086,-.9419,1.6889; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.1243627018 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.070e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.013 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.2225,.1397,-1.3873;.7885,1.0272,-.5072;-.318,.2855,-2.3296;-1.3218,1.458,-.6865;.7401,-1.0893,-1.2497;1.2257,-1.4641,.8789;-1.7333,-.9091,.7618;-.9263,-.9703,1.2927;1.2494,1.5426,.2233;.5089,2.0466,.5745;-1.3724,-.6991,-.1194;1.2105,-.0322,1.3552;1.4554,-1.792,-1.0888;2.2664,-1.2816,-1.1187;-1.8467,1.9917,-.0547;-2.1089,1.297,.56;1.1086,-.9419,1.6889; -457.11680859 294.12436270 -751.24117129 -1227.09265579 475.85148451 -911.59305594 454.47624735 2.00581012 30.000035316025 30.000035316025 60.000070632050 -30.009614451977 -2.677261281954 -32.686875733931 0 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3255 -525.3227 -525.2359 -525.1140 -525.0020 -524.1807 -25.5733 -25.2439 -25.1494 -25.0822 -24.8657 -22.9942 -11.1867 -11.0438 -10.9457 -10.7509 -10.6851 -8.6321 -7.8929 -7.7943 -7.5121 -7.4140 -6.8030 -5.2586 -5.2393 -5.1345 -5.0813 -4.9409 -4.0784 -4.0358 7.1303 8.5495 8.9987 9.7651 10.0989 11.7450 12.1080 12.4774 12.9548 13.9021 14.4766 26.7504 27.3102 27.7294 27.9789 28.5581 28.9538 30.2888 30.5738 30.9074 31.0084 31.3852 31.8135 32.1555 32.3513 32.7722 32.9510 34.4107 35.1562 36.1102 36.4652 36.7255 37.7391 38.1275 38.4109 39.9229 41.1362 42.5350 43.4950 43.9569 50.5525 52.3345 52.7222 52.8413 53.0171 53.3962 53.5984 53.6428 53.7418 53.7659 54.0075 54.3564 54.3831 54.5573 54.6231 54.8408 54.9330 55.2716 55.7038 56.2541 57.6033 59.2315 59.6246 60.1100 61.6081 71.8414 71.9893 72.3012 73.4584 73.9843 76.1134 78.0573 78.3500 78.6162 80.7028 81.9144 690.5976 694.7616 697.2361 697.5430 698.3631 701.7496 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934994 0.429382 0.355753 0.413885 0.436299 0.415550 -0.918489 0.410072 -0.910418 0.399475 0.423244 0.417569 -0.896470 0.379001 -0.914436 0.404101 -0.909524 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9350 0.5706 0.6442 0.5861 0.5637 0.5844 8.9185 0.5899 8.9104 0.6005 0.5768 0.5824 8.8965 0.6210 8.9144 0.5959 8.9095 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9350 0.4294 0.3558 0.4139 0.4363 0.4156 -0.9185 0.4101 -0.9104 0.3995 0.4232 0.4176 -0.8965 0.3790 -0.9144 0.4041 -0.9095 1.6280 0.8530 0.8471 0.8642 0.8448 0.8499 1.5765 0.8515 1.5964 0.8397 0.8494 0.8530 1.5882 0.8353 1.5654 0.8448 1.5999 1.6280 0.8530 0.8471 0.8642 0.8448 0.8499 1.5765 0.8515 1.5964 0.8397 0.8494 0.8530 1.5882 0.8353 1.5654 0.8448 1.5999 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.2194 0.8318 0.1529 0.2376 0.1264 0.6218 0.7000 0.5980 0.1188 0.7329 0.7513 0.7137 0.1050 0.7950 0.1352 0.7193 0.8319 0.7813 0 1 0 2 0 3 0 4 0 10 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 16 8 9 8 11 11 16 12 13 14 15 -0.006294926 -457.072876048351 0.56498 -0.02082 0.54416 0.43782 -0.16300 0.27483 -1.35467 0.66823 -0.68645 0.91807 2.33355 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.2217,.1371,-1.3868;.7816,1.0411,-.5153;-.3195,.2816,-2.3291;-1.3216,1.4584,-.6867;.739,-1.0922,-1.245;1.2256,-1.4643,.878;-1.7342,-.9036,.7606;-.9279,-.9726,1.2915;1.2471,1.536,.2256;.5139,2.0514,.5758;-1.3709,-.7006,-.1216;1.2131,-.0339,1.3587;1.4577,-1.7928,-1.09;2.2668,-1.2793,-1.1188;-1.8447,1.9914,-.0528;-2.109,1.2954,.5596;1.108,-.9442,1.6894; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.2193097782 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.075e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.2217,.1371,-1.3868;.7816,1.0411,-.5153;-.3195,.2816,-2.3291;-1.3216,1.4584,-.6867;.739,-1.0922,-1.245;1.2256,-1.4643,.878;-1.7342,-.9036,.7606;-.9279,-.9726,1.2915;1.2471,1.536,.2256;.5139,2.0514,.5758;-1.3709,-.7006,-.1216;1.2131,-.0339,1.3587;1.4577,-1.7928,-1.09;2.2668,-1.2793,-1.1188;-1.8447,1.9914,-.0528;-2.109,1.2954,.5596;1.108,-.9442,1.6894; -457.11685923 294.21930978 -751.33616901 -1227.30282701 475.96665800 -911.59387973 454.47702050 2.00580852 30.000027656622 30.000027656622 60.000055313245 -30.009846254210 -2.677339038370 -32.687185292580 0 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3116 -525.3000 -525.2316 -525.1052 -524.9965 -524.1745 -25.5606 -25.2342 -25.1345 -25.0771 -24.8553 -22.9882 -11.1755 -11.0269 -10.9427 -10.7429 -10.6756 -8.6175 -7.8969 -7.7805 -7.4993 -7.4085 -6.7940 -5.2510 -5.2258 -5.1244 -5.0687 -4.9319 -4.0770 -4.0263 7.1452 8.5667 9.0048 9.7601 10.1200 11.7544 12.1124 12.4813 12.9569 13.9180 14.4852 26.7679 27.3201 27.7305 27.9933 28.5578 28.9099 30.2975 30.5801 30.8993 31.0173 31.3734 31.8360 32.1647 32.3436 32.7868 32.9606 34.4425 35.1940 36.1271 36.4968 36.7315 37.7213 38.1019 38.4229 39.8641 41.1266 42.5519 43.4990 43.9091 50.5526 52.3473 52.7423 52.8545 53.0256 53.3977 53.6019 53.6508 53.7509 53.7776 53.9977 54.3710 54.3893 54.5611 54.6343 54.8674 54.9630 55.2777 55.7355 56.2547 57.6271 59.2148 59.6434 60.1182 61.5958 71.8385 72.0080 72.2941 73.4802 73.9808 76.1184 78.0934 78.3338 78.6272 80.6249 81.9440 690.6095 694.7656 697.2336 697.5510 698.3604 701.7275 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934600 0.429498 0.355310 0.413401 0.436500 0.415242 -0.918725 0.410276 -0.910277 0.399467 0.423449 0.418384 -0.896837 0.379055 -0.914917 0.404701 -0.909926 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9346 0.5705 0.6447 0.5866 0.5635 0.5848 8.9187 0.5897 8.9103 0.6005 0.5766 0.5816 8.8968 0.6209 8.9149 0.5953 8.9099 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9346 0.4295 0.3553 0.4134 0.4365 0.4152 -0.9187 0.4103 -0.9103 0.3995 0.4234 0.4184 -0.8968 0.3791 -0.9149 0.4047 -0.9099 1.6284 0.8527 0.8473 0.8645 0.8446 0.8502 1.5767 0.8513 1.5963 0.8394 0.8492 0.8522 1.5879 0.8354 1.5649 0.8445 1.5996 1.6284 0.8527 0.8473 0.8645 0.8446 0.8502 1.5767 0.8513 1.5963 0.8394 0.8492 0.8522 1.5879 0.8354 1.5649 0.8445 1.5996 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.2198 0.8321 0.1524 0.2374 0.1268 0.6218 0.7007 0.5979 0.1188 0.7331 0.7513 0.7133 0.1049 0.7954 0.1347 0.7191 0.8319 0.7805 0 1 0 2 0 3 0 4 0 10 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 16 8 9 8 11 11 16 12 13 14 15 -0.006293845 -457.072866383973 0.56204 -0.01956 0.54248 0.45466 -0.16466 0.29000 -1.36144 0.67230 -0.68914 0.92374 2.34795 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.2228,.1369,-1.3863;.7835,1.0368,-.513;-.3208,.2812,-2.3287;-1.3206,1.4598,-.6855;.7405,-1.0908,-1.2492;1.2283,-1.4647,.8789;-1.7339,-.911,.7588;-.9283,-.969,1.292;1.2476,1.538,.2246;.512,2.0496,.5754;-1.3715,-.6974,-.1213;1.2136,-.0339,1.3581;1.4569,-1.7923,-1.0883;2.2672,-1.2807,-1.118;-1.8472,1.9924,-.0544;-2.1074,1.2976,.5611;1.1066,-.9438,1.6891; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.1602551728 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.074e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.2228,.1369,-1.3863;.7835,1.0368,-.513;-.3208,.2812,-2.3287;-1.3206,1.4598,-.6855;.7405,-1.0908,-1.2492;1.2283,-1.4647,.8789;-1.7339,-.911,.7588;-.9283,-.969,1.292;1.2476,1.538,.2246;.512,2.0496,.5754;-1.3715,-.6974,-.1213;1.2136,-.0339,1.3581;1.4569,-1.7923,-1.0883;2.2672,-1.2807,-1.118;-1.8472,1.9924,-.0544;-2.1074,1.2976,.5611;1.1066,-.9438,1.6891; -457.11682135 294.16025517 -751.27707653 -1227.17628674 475.89921022 -911.59443411 454.47761275 2.00580713 30.000030766239 30.000030766239 60.000061532479 -30.009847268746 -2.677292808632 -32.687140077378 0 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3157 -525.3034 -525.2393 -525.1201 -524.9864 -524.1798 -25.5653 -25.2431 -25.1410 -25.0795 -24.8551 -22.9932 -11.1784 -11.0321 -10.9486 -10.7404 -10.6834 -8.6267 -7.8953 -7.7879 -7.5042 -7.4085 -6.7958 -5.2536 -5.2307 -5.1298 -5.0797 -4.9275 -4.0798 -4.0335 7.1380 8.5535 8.9970 9.7686 10.1035 11.7565 12.1102 12.4768 12.9709 13.9087 14.4766 26.7608 27.3142 27.7224 27.9872 28.5608 28.9345 30.2961 30.5699 30.9042 31.0104 31.3832 31.8139 32.1574 32.3477 32.7840 32.9587 34.4251 35.1864 36.1097 36.4901 36.7394 37.7302 38.1033 38.4077 39.8790 41.1406 42.5517 43.4958 43.9057 50.5537 52.3341 52.7396 52.8515 53.0228 53.4044 53.6020 53.6478 53.7508 53.7724 53.9905 54.3628 54.3850 54.5587 54.6245 54.8549 54.9490 55.2784 55.7197 56.2490 57.6178 59.2242 59.6406 60.1239 61.6073 71.8462 71.9904 72.3274 73.4656 73.9851 76.1186 78.0941 78.3237 78.6455 80.6397 81.9296 690.6034 694.7698 697.2506 697.5469 698.3484 701.7400 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934628 0.429427 0.355496 0.413603 0.436503 0.415586 -0.919099 0.410167 -0.910131 0.399293 0.423435 0.417953 -0.896491 0.378862 -0.914380 0.404182 -0.909779 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9346 0.5706 0.6445 0.5864 0.5635 0.5844 8.9191 0.5898 8.9101 0.6007 0.5766 0.5820 8.8965 0.6211 8.9144 0.5958 8.9098 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9346 0.4294 0.3555 0.4136 0.4365 0.4156 -0.9191 0.4102 -0.9101 0.3993 0.4234 0.4180 -0.8965 0.3789 -0.9144 0.4042 -0.9098 1.6285 0.8529 0.8472 0.8644 0.8446 0.8499 1.5759 0.8514 1.5964 0.8396 0.8494 0.8525 1.5882 0.8354 1.5652 0.8448 1.5997 1.6285 0.8529 0.8472 0.8644 0.8446 0.8499 1.5759 0.8514 1.5964 0.8396 0.8494 0.8525 1.5882 0.8354 1.5652 0.8448 1.5997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.2196 0.8320 0.1525 0.2375 0.1272 0.6219 0.7004 0.5980 0.1189 0.7328 0.7514 0.7130 0.1048 0.7955 0.1346 0.7195 0.8320 0.7812 0 1 0 2 0 3 0 4 0 10 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 16 8 9 8 11 11 16 12 13 14 15 -0.006293199 -457.072886681211 0.57408 -0.02032 0.55376 0.46332 -0.16617 0.29715 -1.35544 0.66851 -0.68693 0.93103 2.36650 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.2244,.1382,-1.3862;.7884,1.0267,-.5072;-.3227,.2818,-2.3286;-1.3225,1.4602,-.6859;.7416,-1.0886,-1.2525;1.2303,-1.4652,.8808;-1.7346,-.9002,.7595;-.9289,-.9749,1.2906;1.2487,1.5426,.2231;.5083,2.0476,.5731;-1.3696,-.6997,-.1226;1.2163,-.0333,1.3559;1.456,-1.7912,-1.087;2.2673,-1.2811,-1.1169;-1.8459,1.9922,-.0518;-2.1091,1.2954,.5601;1.1043,-.9418,1.6886; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.2427993688 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.071e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.2244,.1382,-1.3862;.7884,1.0267,-.5072;-.3227,.2818,-2.3286;-1.3225,1.4602,-.6859;.7416,-1.0886,-1.2525;1.2303,-1.4652,.8808;-1.7346,-.9002,.7595;-.9289,-.9749,1.2906;1.2487,1.5426,.2231;.5083,2.0476,.5731;-1.3696,-.6997,-.1226;1.2163,-.0333,1.3559;1.456,-1.7912,-1.087;2.2673,-1.2811,-1.1169;-1.8459,1.9922,-.0518;-2.1091,1.2954,.5601;1.1043,-.9418,1.6886; -457.11691928 294.24279937 -751.35971865 -1227.34776922 475.98805056 -911.59268521 454.47576593 2.00581143 30.000031397634 30.000031397634 60.000062795269 -30.009760637882 -2.677356674918 -32.687117312800 0 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3285 -525.3144 -525.2253 -525.0935 -524.9831 -524.1738 -25.5687 -25.2344 -25.1462 -25.0697 -24.8474 -22.9878 -11.1853 -11.0404 -10.9380 -10.7347 -10.6700 -8.6216 -7.8883 -7.7880 -7.5048 -7.4094 -6.7894 -5.2553 -5.2436 -5.1211 -5.0647 -4.9210 -4.0715 -4.0298 7.1410 8.5580 9.0089 9.7792 10.1242 11.7544 12.1225 12.4793 12.9644 13.9061 14.4745 26.7619 27.3143 27.7403 27.9861 28.5702 28.9333 30.2834 30.5831 30.9066 31.0283 31.3813 31.8529 32.1665 32.3615 32.8052 32.9524 34.4118 35.1667 36.1292 36.4890 36.7536 37.7381 38.1269 38.4089 39.9524 41.1411 42.5602 43.4668 43.9105 50.5657 52.3445 52.7313 52.8566 53.0158 53.4009 53.5979 53.6460 53.7540 53.7722 54.0173 54.3476 54.3936 54.5622 54.6316 54.8742 54.9482 55.2830 55.7223 56.2637 57.6100 59.2251 59.6537 60.1117 61.6020 71.8320 72.0216 72.3152 73.4599 73.9877 76.1312 78.0496 78.3615 78.6463 80.6892 81.8978 690.6101 694.7661 697.2373 697.5429 698.3820 701.7539 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934723 0.429424 0.355453 0.413752 0.436137 0.415415 -0.919065 0.410506 -0.910777 0.399777 0.423456 0.417778 -0.896431 0.378899 -0.914917 0.404768 -0.909453 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9347 0.5706 0.6445 0.5862 0.5639 0.5846 8.9191 0.5895 8.9108 0.6002 0.5765 0.5822 8.8964 0.6211 8.9149 0.5952 8.9095 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9347 0.4294 0.3555 0.4138 0.4361 0.4154 -0.9191 0.4105 -0.9108 0.3998 0.4235 0.4178 -0.8964 0.3789 -0.9149 0.4048 -0.9095 1.6282 0.8530 0.8472 0.8641 0.8450 0.8499 1.5766 0.8510 1.5961 0.8396 0.8493 0.8528 1.5881 0.8353 1.5654 0.8446 1.6000 1.6282 0.8530 0.8472 0.8641 0.8450 0.8499 1.5766 0.8510 1.5961 0.8396 0.8493 0.8528 1.5881 0.8353 1.5654 0.8446 1.6000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.2188 0.8319 0.1521 0.2381 0.1276 0.6224 0.7008 0.5978 0.1188 0.7331 0.7513 0.7127 0.1046 0.7946 0.1348 0.7196 0.8320 0.7802 0 1 0 2 0 3 0 4 0 10 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 16 8 9 8 11 11 16 12 13 14 15 -0.006295481 -457.072869178645 0.58137 -0.02356 0.55781 0.41662 -0.15845 0.25817 -1.36202 0.67226 -0.68975 0.92389 2.34833 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.2236,.137,-1.3868;.7861,1.031,-.5098;-.3225,.2799,-2.3292;-1.3217,1.4605,-.6855;.7402,-1.0907,-1.2471;1.227,-1.4647,.879;-1.7338,-.9088,.7579;-.9285,-.9702,1.2909;1.2485,1.5403,.2233;.5104,2.0481,.5742;-1.3706,-.6959,-.1221;1.2114,-.0338,1.3575;1.4578,-1.7918,-1.0891;2.2673,-1.2788,-1.1176;-1.8463,1.9931,-.0527;-2.1081,1.2972,.5608;1.1096,-.9438,1.6897; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.1218454454 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.072e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.2236,.137,-1.3868;.7861,1.031,-.5098;-.3225,.2799,-2.3292;-1.3217,1.4605,-.6855;.7402,-1.0907,-1.2471;1.227,-1.4647,.879;-1.7338,-.9088,.7579;-.9285,-.9702,1.2909;1.2485,1.5403,.2233;.5104,2.0481,.5742;-1.3706,-.6959,-.1221;1.2114,-.0338,1.3575;1.4578,-1.7918,-1.0891;2.2673,-1.2788,-1.1176;-1.8463,1.9931,-.0527;-2.1081,1.2972,.5608;1.1096,-.9438,1.6897; -457.11681728 294.12184545 -751.23866273 -1227.08888680 475.85022407 -911.59337165 454.47655437 2.00580946 30.000033281522 30.000033281522 60.000066563044 -30.009692896571 -2.677258238075 -32.686951134646 0 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3211 -525.3156 -525.2381 -525.1221 -524.9958 -524.1812 -25.5712 -25.2472 -25.1470 -25.0835 -24.8635 -22.9942 -11.1840 -11.0409 -10.9493 -10.7480 -10.6876 -8.6317 -7.8961 -7.7917 -7.5090 -7.4152 -6.7991 -5.2580 -5.2350 -5.1365 -5.0852 -4.9359 -4.0806 -4.0355 7.1322 8.5526 8.9971 9.7615 10.0992 11.7514 12.1050 12.4717 12.9603 13.9029 14.4768 26.7544 27.3129 27.7222 27.9817 28.5553 28.9489 30.2949 30.5740 30.9078 31.0034 31.3830 31.8189 32.1520 32.3469 32.7640 32.9524 34.4113 35.1719 36.1031 36.4867 36.7321 37.7248 38.1136 38.4080 39.9097 41.1338 42.5384 43.5004 43.9407 50.5478 52.3289 52.7271 52.8444 53.0191 53.3987 53.5994 53.6456 53.7435 53.7665 53.9978 54.3615 54.3833 54.5569 54.6235 54.8452 54.9349 55.2669 55.7054 56.2495 57.6066 59.2280 59.6248 60.1281 61.6122 71.8584 71.9737 72.3041 73.4614 73.9824 76.1072 78.0704 78.3223 78.6362 80.6651 81.9263 690.5964 694.7648 697.2324 697.5438 698.3583 701.7359 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934898 0.429405 0.355736 0.413658 0.436412 0.415476 -0.918840 0.409828 -0.910226 0.399452 0.423437 0.417639 -0.896582 0.379039 -0.914247 0.404247 -0.909537 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9349 0.5706 0.6443 0.5863 0.5636 0.5845 8.9188 0.5902 8.9102 0.6005 0.5766 0.5824 8.8966 0.6210 8.9142 0.5958 8.9095 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9349 0.4294 0.3557 0.4137 0.4364 0.4155 -0.9188 0.4098 -0.9102 0.3995 0.4234 0.4176 -0.8966 0.3790 -0.9142 0.4042 -0.9095 1.6283 0.8530 0.8471 0.8643 0.8447 0.8500 1.5761 0.8515 1.5965 0.8396 0.8495 0.8529 1.5882 0.8353 1.5656 0.8448 1.5996 1.6283 0.8530 0.8471 0.8643 0.8447 0.8500 1.5761 0.8515 1.5965 0.8396 0.8495 0.8529 1.5882 0.8353 1.5656 0.8448 1.5996 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.2191 0.8318 0.1523 0.2374 0.1279 0.6223 0.7006 0.5980 0.1188 0.7330 0.7519 0.7124 0.1044 0.7951 0.1347 0.7197 0.8319 0.7811 0 1 0 2 0 3 0 4 0 10 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 16 8 9 8 11 11 16 12 13 14 15 -0.006294480 -457.072889361777 0.56172 -0.01884 0.54288 0.44927 -0.16223 0.28705 -1.35249 0.66701 -0.68547 0.92032 2.33927 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.2243,.1354,-1.3853;.7839,1.0358,-.5128;-.325,.2778,-2.3277;-1.3215,1.4616,-.6851;.7421,-1.0904,-1.2517;1.229,-1.4654,.88;-1.7343,-.9087,.7561;-.9299,-.9697,1.2905;1.2478,1.5384,.2237;.5118,2.0491,.5751;-1.3697,-.6965,-.1237;1.214,-.0345,1.3587;1.4579,-1.7914,-1.0863;2.2683,-1.2799,-1.1174;-1.8469,1.9936,-.0527;-2.1069,1.2977,.5618;1.1074,-.9443,1.69; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.1728848113 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.076e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.2243,.1354,-1.3853;.7839,1.0358,-.5128;-.325,.2778,-2.3277;-1.3215,1.4616,-.6851;.7421,-1.0904,-1.2517;1.229,-1.4654,.88;-1.7343,-.9087,.7561;-.9299,-.9697,1.2905;1.2478,1.5384,.2237;.5118,2.0491,.5751;-1.3697,-.6965,-.1237;1.214,-.0345,1.3587;1.4579,-1.7914,-1.0863;2.2683,-1.2799,-1.1174;-1.8469,1.9936,-.0527;-2.1069,1.2977,.5618;1.1074,-.9443,1.69; -457.11684123 294.17288481 -751.28972604 -1227.20488581 475.91515978 -911.59371914 454.47687791 2.00580880 30.000030506178 30.000030506178 60.000061012357 -30.009802625098 -2.677298731891 -32.687101356989 0 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3166 -525.3004 -525.2363 -525.1191 -524.9773 -524.1821 -25.5634 -25.2431 -25.1407 -25.0762 -24.8502 -22.9943 -11.1784 -11.0298 -10.9472 -10.7363 -10.6812 -8.6257 -7.8919 -7.7885 -7.5009 -7.4100 -6.7914 -5.2512 -5.2305 -5.1281 -5.0790 -4.9209 -4.0807 -4.0351 7.1396 8.5544 8.9972 9.7710 10.1068 11.7620 12.1109 12.4756 12.9734 13.9061 14.4710 26.7631 27.3167 27.7207 27.9897 28.5607 28.9380 30.2929 30.5708 30.9104 31.0120 31.3825 31.8232 32.1579 32.3518 32.7809 32.9588 34.4197 35.1922 36.1094 36.5000 36.7532 37.7211 38.0991 38.3977 39.8949 41.1392 42.5615 43.4884 43.9108 50.5586 52.3323 52.7435 52.8562 53.0212 53.4053 53.6056 53.6475 53.7540 53.7728 53.9906 54.3681 54.3860 54.5590 54.6256 54.8625 54.9487 55.2823 55.7194 56.2475 57.6090 59.2183 59.6422 60.1332 61.6015 71.8641 71.9787 72.3233 73.4600 73.9897 76.1248 78.0924 78.3139 78.6622 80.6292 81.9098 690.6040 694.7729 697.2453 697.5477 698.3485 701.7376 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934590 0.429442 0.355453 0.413546 0.436352 0.415718 -0.919246 0.409954 -0.910067 0.399333 0.423573 0.417810 -0.896363 0.378879 -0.914278 0.404341 -0.909859 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9346 0.5706 0.6445 0.5865 0.5636 0.5843 8.9192 0.5900 8.9101 0.6007 0.5764 0.5822 8.8964 0.6211 8.9143 0.5957 8.9099 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9346 0.4294 0.3555 0.4135 0.4364 0.4157 -0.9192 0.4100 -0.9101 0.3993 0.4236 0.4178 -0.8964 0.3789 -0.9143 0.4043 -0.9099 1.6286 0.8529 0.8472 0.8644 0.8446 0.8498 1.5759 0.8514 1.5964 0.8396 0.8495 0.8526 1.5883 0.8354 1.5655 0.8448 1.5995 1.6286 0.8529 0.8472 0.8644 0.8446 0.8498 1.5759 0.8514 1.5964 0.8396 0.8495 0.8526 1.5883 0.8354 1.5655 0.8448 1.5995 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.2191 0.8320 0.1519 0.2376 0.1284 0.6224 0.7010 0.5981 0.1188 0.7328 0.7519 0.7120 0.1043 0.7954 0.1343 0.7199 0.8320 0.7809 0 1 0 2 0 3 0 4 0 10 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 16 8 9 8 11 11 16 12 13 14 15 -0.006293205 -457.072890104325 0.57319 -0.01945 0.55374 0.45664 -0.16345 0.29319 -1.36022 0.66834 -0.69188 0.93343 2.37259 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.2245,.1358,-1.386;.7855,1.0327,-.511;-.3252,.2775,-2.3283;-1.3216,1.4621,-.6848;.7407,-1.091,-1.2476;1.23,-1.4654,.8799;-1.7344,-.9082,.7554;-.9302,-.9704,1.29;1.2481,1.5401,.2232;.5103,2.0483,.5742;-1.3692,-.6954,-.124;1.2153,-.0346,1.3583;1.4583,-1.7917,-1.0885;2.2677,-1.2784,-1.1166;-1.8469,1.9939,-.0521;-2.1073,1.2976,.5617;1.1066,-.9441,1.6895; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.1484740623 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.074e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.2245,.1358,-1.386;.7855,1.0327,-.511;-.3252,.2775,-2.3283;-1.3216,1.4621,-.6848;.7407,-1.091,-1.2476;1.23,-1.4654,.8799;-1.7344,-.9082,.7554;-.9302,-.9704,1.29;1.2481,1.5401,.2232;.5103,2.0483,.5742;-1.3692,-.6954,-.124;1.2153,-.0346,1.3583;1.4583,-1.7917,-1.0885;2.2677,-1.2784,-1.1166;-1.8469,1.9939,-.0521;-2.1073,1.2976,.5617;1.1066,-.9441,1.6895; -457.11684221 294.14847406 -751.26531628 -1227.14908692 475.88377065 -911.59301587 454.47617365 2.00581036 30.000030854811 30.000030854811 60.000061709622 -30.009711064228 -2.677275824730 -32.686986888959 0 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3202 -525.3126 -525.2385 -525.1195 -524.9790 -524.1796 -25.5690 -25.2452 -25.1456 -25.0789 -24.8528 -22.9924 -11.1820 -11.0388 -10.9490 -10.7380 -10.6828 -8.6290 -7.8961 -7.7886 -7.5066 -7.4112 -6.7919 -5.2581 -5.2360 -5.1318 -5.0818 -4.9226 -4.0788 -4.0334 7.1355 8.5530 8.9981 9.7699 10.1036 11.7558 12.1089 12.4674 12.9720 13.9029 14.4760 26.7580 27.3134 27.7228 27.9842 28.5610 28.9415 30.2959 30.5733 30.9054 31.0095 31.3832 31.8253 32.1543 32.3480 32.7795 32.9535 34.4083 35.1784 36.1038 36.5017 36.7476 37.7270 38.1075 38.4060 39.9106 41.1417 42.5506 43.4894 43.9033 50.5512 52.3306 52.7325 52.8523 53.0200 53.4046 53.5985 53.6480 53.7506 53.7698 53.9954 54.3537 54.3873 54.5590 54.6238 54.8588 54.9411 55.2704 55.7097 56.2504 57.6125 59.2254 59.6382 60.1314 61.6154 71.8491 71.9784 72.3275 73.4566 73.9803 76.1132 78.0684 78.3148 78.6603 80.6420 81.9276 690.6000 694.7669 697.2403 697.5398 698.3593 701.7332 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934751 0.429414 0.355622 0.413588 0.436470 0.415488 -0.919297 0.409985 -0.910267 0.399457 0.423548 0.417714 -0.896530 0.378904 -0.914222 0.404349 -0.909474 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9348 0.5706 0.6444 0.5864 0.5635 0.5845 8.9193 0.5900 8.9103 0.6005 0.5765 0.5823 8.8965 0.6211 8.9142 0.5957 8.9095 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9348 0.4294 0.3556 0.4136 0.4365 0.4155 -0.9193 0.4100 -0.9103 0.3995 0.4235 0.4177 -0.8965 0.3789 -0.9142 0.4043 -0.9095 1.6285 0.8530 0.8471 0.8643 0.8446 0.8500 1.5758 0.8513 1.5963 0.8396 0.8496 0.8527 1.5881 0.8354 1.5657 0.8448 1.5997 1.6285 0.8530 0.8471 0.8643 0.8446 0.8500 1.5758 0.8513 1.5963 0.8396 0.8496 0.8527 1.5881 0.8354 1.5657 0.8448 1.5997 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.2189 0.8319 0.1520 0.2374 0.1286 0.6225 0.7009 0.5980 0.1188 0.7330 0.7520 0.7118 0.1042 0.7952 0.1343 0.7200 0.8320 0.7808 0 1 0 2 0 3 0 4 0 10 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 16 8 9 8 11 11 16 12 13 14 15 -0.006294016 -457.072894040632 0.57356 -0.02008 0.55348 0.45028 -0.16194 0.28834 -1.35063 0.66710 -0.68353 0.92558 2.35263 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.2245,.1358,-1.386;.7855,1.0327,-.511;-.3252,.2775,-2.3283;-1.3216,1.4621,-.6848;.7407,-1.091,-1.2476;1.23,-1.4654,.8799;-1.7344,-.9082,.7554;-.9302,-.9704,1.29;1.2481,1.5401,.2232;.5103,2.0483,.5742;-1.3692,-.6954,-.124;1.2153,-.0346,1.3583;1.4583,-1.7917,-1.0885;2.2677,-1.2784,-1.1166;-1.8469,1.9939,-.0521;-2.1073,1.2976,.5617;1.1066,-.9441,1.6895; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.1484740623 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.074e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.013 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.2245,.1358,-1.386;.7855,1.0327,-.511;-.3252,.2775,-2.3283;-1.3216,1.4621,-.6848;.7407,-1.091,-1.2476;1.23,-1.4654,.8799;-1.7344,-.9082,.7554;-.9302,-.9704,1.29;1.2481,1.5401,.2232;.5103,2.0483,.5742;-1.3692,-.6954,-.124;1.2153,-.0346,1.3583;1.4583,-1.7917,-1.0885;2.2677,-1.2784,-1.1166;-1.8469,1.9939,-.0521;-2.1073,1.2976,.5617;1.1066,-.9441,1.6895; -457.11684380 294.14847406 -751.26531786 -1227.14931267 475.88399481 -911.59311763 454.47627383 2.00581014 30.000030854821 30.000030854821 60.000061709642 -30.009714005826 -2.677275955298 -32.686989961124 0 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -525.3194 -525.3142 -525.2386 -525.1197 -524.9788 -524.1807 -25.5693 -25.2453 -25.1458 -25.0790 -24.8530 -22.9926 -11.1820 -11.0393 -10.9493 -10.7381 -10.6829 -8.6292 -7.8962 -7.7889 -7.5068 -7.4112 -6.7921 -5.2585 -5.2359 -5.1321 -5.0819 -4.9226 -4.0793 -4.0338 7.1354 8.5530 8.9981 9.7697 10.1034 11.7555 12.1087 12.4670 12.9718 13.9026 14.4758 26.7579 27.3132 27.7227 27.9838 28.5609 28.9414 30.2960 30.5733 30.9051 31.0094 31.3831 31.8252 32.1542 32.3478 32.7792 32.9535 34.4081 35.1781 36.1036 36.5015 36.7474 37.7268 38.1075 38.4059 39.9102 41.1416 42.5504 43.4892 43.9030 50.5510 52.3305 52.7319 52.8522 53.0201 53.4045 53.5982 53.6481 53.7504 53.7697 53.9954 54.3532 54.3872 54.5590 54.6237 54.8588 54.9410 55.2701 55.7094 56.2501 57.6122 59.2253 59.6380 60.1311 61.6152 71.8487 71.9782 72.3273 73.4566 73.9804 76.1130 78.0678 78.3147 78.6602 80.6418 81.9276 690.5997 694.7665 697.2398 697.5393 698.3597 701.7328 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934770 0.429414 0.355632 0.413591 0.436467 0.415491 -0.919288 0.409984 -0.910266 0.399460 0.423544 0.417718 -0.896513 0.378898 -0.914224 0.404349 -0.909485 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9348 0.5706 0.6444 0.5864 0.5635 0.5845 8.9193 0.5900 8.9103 0.6005 0.5765 0.5823 8.8965 0.6211 8.9142 0.5957 8.9095 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9348 0.4294 0.3556 0.4136 0.4365 0.4155 -0.9193 0.4100 -0.9103 0.3995 0.4235 0.4177 -0.8965 0.3789 -0.9142 0.4043 -0.9095 1.6285 0.8530 0.8471 0.8643 0.8446 0.8500 1.5758 0.8513 1.5963 0.8396 0.8496 0.8527 1.5881 0.8354 1.5657 0.8448 1.5997 1.6285 0.8530 0.8471 0.8643 0.8446 0.8500 1.5758 0.8513 1.5963 0.8396 0.8496 0.8527 1.5881 0.8354 1.5657 0.8448 1.5997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2189 0.8318 0.1520 0.2374 0.1286 0.6225 0.7009 0.5980 0.1188 0.7330 0.7520 0.7118 0.1042 0.7952 0.1343 0.7199 0.8320 0.7808 0 1 0 2 0 3 0 4 0 10 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 16 8 9 8 11 11 16 12 13 14 15 -0.006294016 -457.072895629577 0.57356 -0.02010 0.55346 0.45028 -0.16189 0.28839 -1.35063 0.66702 -0.68361 0.92564 2.35279