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 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5548,-.8696,-1.7904;-.2835,-1.5376,-1.1314;.2869,-.4957,-2.1265;1.2392,1.1255,.7273;-1.8438,.4356,2.0707;-1.906,.6612,1.111;-1.6166,1.0758,-.5015;-1.2465,.2919,-1.0266;-2.0375,1.2497,2.5389;-2.2992,1.4684,-1.0489;1.2052,1.7724,.0085;.2608,1.8482,-.1878;.3198,-2.4655,.3055;-.3903,-2.9678,.7075;.5418,-1.767,.9483;1.8434,.3718,-2.2685;2.5834,-.2048,-2.0722;1.7455,.9507,-1.4837;.6877,-.3137,2.0221;-.2543,-.0365,2.1582;1.0836,-.4038,2.8906; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.4339152192 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 2.890e-02 Time for diagonalization 0.005 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 0.011 sec 0 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5548,-.8696,-1.7904;-.2835,-1.5376,-1.1314;.2869,-.4957,-2.1265;1.2392,1.1255,.7273;-1.8438,.4356,2.0707;-1.906,.6612,1.111;-1.6166,1.0758,-.5015;-1.2465,.2919,-1.0266;-2.0375,1.2497,2.5389;-2.2992,1.4684,-1.0489;1.2052,1.7724,.0085;.2608,1.8482,-.1878;.3198,-2.4655,.3055;-.3903,-2.9678,.7075;.5418,-1.767,.9483;1.8434,.3718,-2.2685;2.5834,-.2048,-2.0722;1.7455,.9507,-1.4837;.6877,-.3137,2.0221;-.2543,-.0365,2.1582;1.0836,-.4038,2.8906; -533.96679486 392.43391522 -926.40071008 -1518.03051425 591.62980417 -1064.74502516 530.77823030 2.00600734 35.000028518662 35.000028518662 70.000057037325 -35.079758925229 -3.125652139519 -38.205411064748 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.7233 -530.4746 -530.2953 -530.0779 -529.8199 -529.6997 -529.4763 -30.8912 -30.4444 -30.2363 -30.0440 -29.8880 -29.6220 -29.2046 -16.8862 -16.4313 -16.1743 -16.0689 -15.7764 -15.5423 -15.3498 -13.5415 -13.0674 -12.4468 -12.1280 -11.9126 -11.7501 -11.1541 -10.5009 -10.3009 -10.1908 -9.8929 -9.7178 -9.4748 -9.3158 2.4783 3.7319 3.9119 4.2871 4.4346 5.7835 6.7499 7.4523 7.8754 8.4248 8.8859 9.1185 9.8126 10.3379 21.7422 22.6022 23.1625 23.4884 23.8560 24.4027 24.4440 24.8705 25.5755 25.6902 25.7448 26.2234 26.5805 27.0851 27.5985 27.8562 28.1049 28.9172 29.5523 29.6905 30.1296 30.8035 31.3709 31.4110 32.0470 32.1369 32.8775 33.4014 33.9839 34.2316 34.6592 35.4921 36.8457 37.9518 39.5529 46.3211 47.4411 47.9063 48.0762 48.1747 48.2438 48.4969 48.5334 48.6058 48.7056 48.8561 48.8854 49.0182 49.1114 49.1408 49.2219 49.3857 49.6190 49.8552 50.5612 50.8908 52.5510 52.8723 53.2598 54.0912 54.2914 54.4085 55.4487 66.7331 68.0470 68.6454 68.8934 69.6395 70.2239 70.7827 73.5865 73.7590 74.2524 74.5033 75.3615 75.6687 77.7182 686.9397 688.6858 691.3536 693.7824 694.0881 695.0231 697.0823 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.912023 0.446442 0.450779 0.434560 -0.870487 0.463779 -0.900511 0.468396 0.420865 0.427836 -0.875724 0.433750 -0.861341 0.417490 0.449311 -0.863373 0.414253 0.447859 -0.880098 0.459666 0.428572 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9120 0.5536 0.5492 0.5654 8.8705 0.5362 8.9005 0.5316 0.5791 0.5722 8.8757 0.5663 8.8613 0.5825 0.5507 8.8634 0.5857 0.5521 8.8801 0.5403 0.5714 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9120 0.4464 0.4508 0.4346 -0.8705 0.4638 -0.9005 0.4684 0.4209 0.4278 -0.8757 0.4337 -0.8613 0.4175 0.4493 -0.8634 0.4143 0.4479 -0.8801 0.4597 0.4286 1.6463 0.8239 0.8218 0.8242 1.6646 0.8080 1.6542 0.8083 0.8035 0.7992 1.6600 0.8234 1.6613 0.8057 0.8181 1.6604 0.8087 0.8228 1.6723 0.8134 0.7983 1.6463 0.8239 0.8218 0.8242 1.6646 0.8080 1.6542 0.8083 0.8035 0.7992 1.6600 0.8234 1.6613 0.8057 0.8181 1.6604 0.8087 0.8228 1.6723 0.8134 0.7983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6880 0.6759 0.2296 0.1355 0.1460 0.7356 0.6485 0.8034 0.1816 0.1587 0.5744 0.7955 0.7382 0.1460 0.8062 0.6917 0.1246 0.8085 0.6759 0.6274 0.7954 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 19 5 6 6 7 6 9 10 11 10 17 12 13 12 14 14 18 15 16 15 17 18 19 18 20 -0.007396567 -533.916186446092 -0.63092 0.05255 -0.57837 0.14022 -0.03759 0.10263 1.92422 -0.13265 1.79157 1.88541 4.79233 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 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5555,-.8698,-1.789;-.2828,-1.5377,-1.1299;.2861,-.4967,-2.1265;1.2362,1.1222,.7284;-1.8435,.4353,2.0703;-1.9067,.6618,1.111;-1.6187,1.0757,-.5031;-1.247,.2937,-1.0305;-2.0369,1.2489,2.5394;-2.2996,1.4712,-1.0499;1.2064,1.7684,.0089;.2626,1.8501,-.1864;.3221,-2.4647,.3067;-.3885,-2.9684,.7063;.5416,-1.768,.952;1.843,.3731,-2.2694;2.5835,-.2037,-2.0765;1.7467,.9503,-1.4829;.6869,-.3135,2.0228;-.2552,-.0361,2.1588;1.0843,-.4026,2.8905; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.4460546203 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 2.887e-02 Time for diagonalization 0.005 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 0 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5555,-.8698,-1.789;-.2828,-1.5377,-1.1299;.2861,-.4967,-2.1265;1.2362,1.1222,.7284;-1.8435,.4353,2.0703;-1.9067,.6618,1.111;-1.6187,1.0757,-.5031;-1.247,.2937,-1.0305;-2.0369,1.2489,2.5394;-2.2996,1.4712,-1.0499;1.2064,1.7684,.0089;.2626,1.8501,-.1864;.3221,-2.4647,.3067;-.3885,-2.9684,.7063;.5416,-1.768,.952;1.843,.3731,-2.2694;2.5835,-.2037,-2.0765;1.7467,.9503,-1.4829;.6869,-.3135,2.0228;-.2552,-.0361,2.1588;1.0843,-.4026,2.8905; -533.96679144 392.44605462 -926.41284606 -1518.06151617 591.64867010 -1064.74623719 530.77944574 2.00600503 35.000029607283 35.000029607283 70.000059214566 -35.079945337381 -3.125682967353 -38.205628304734 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.7221 -530.4783 -530.2854 -530.0762 -529.8182 -529.6914 -529.4753 -30.8927 -30.4410 -30.2341 -30.0439 -29.8847 -29.6181 -29.2003 -16.8898 -16.4319 -16.1720 -16.0655 -15.7721 -15.5405 -15.3436 -13.5381 -13.0639 -12.4473 -12.1265 -11.9149 -11.7422 -11.1500 -10.5017 -10.3021 -10.1834 -9.8910 -9.7170 -9.4703 -9.3116 2.4820 3.7358 3.9142 4.2887 4.4394 5.7853 6.7506 7.4539 7.8781 8.4256 8.8968 9.1234 9.8110 10.3458 21.7420 22.6059 23.1639 23.4881 23.8624 24.4022 24.4468 24.8714 25.5686 25.6898 25.7408 26.2241 26.5846 27.0825 27.6017 27.8579 28.1153 28.9181 29.5461 29.7023 30.1351 30.8023 31.3701 31.4162 32.0491 32.1425 32.8867 33.4042 33.9868 34.2348 34.6518 35.4965 36.8532 37.9378 39.5457 46.3282 47.4456 47.9075 48.0781 48.1749 48.2500 48.4970 48.5322 48.6087 48.7102 48.8590 48.8915 49.0216 49.1135 49.1400 49.2242 49.3815 49.6271 49.8575 50.5636 50.8925 52.5539 52.8655 53.2600 54.0966 54.2977 54.4029 55.4534 66.7442 68.0627 68.6464 68.9120 69.6487 70.2559 70.7723 73.5805 73.7633 74.2551 74.5192 75.3551 75.6720 77.7479 686.9441 688.6945 691.3498 693.7835 694.1017 695.0250 697.0841 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.911963 0.446449 0.450748 0.434807 -0.870376 0.463859 -0.900822 0.468586 0.420875 0.427631 -0.875752 0.433539 -0.861278 0.417397 0.449378 -0.863597 0.414157 0.448050 -0.880121 0.459816 0.428617 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9120 0.5536 0.5493 0.5652 8.8704 0.5361 8.9008 0.5314 0.5791 0.5724 8.8758 0.5665 8.8613 0.5826 0.5506 8.8636 0.5858 0.5520 8.8801 0.5402 0.5714 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9120 0.4464 0.4507 0.4348 -0.8704 0.4639 -0.9008 0.4686 0.4209 0.4276 -0.8758 0.4335 -0.8613 0.4174 0.4494 -0.8636 0.4142 0.4480 -0.8801 0.4598 0.4286 1.6463 0.8239 0.8218 0.8242 1.6647 0.8080 1.6535 0.8080 0.8034 0.7993 1.6600 0.8235 1.6614 0.8058 0.8181 1.6601 0.8088 0.8226 1.6725 0.8132 0.7983 1.6463 0.8239 0.8218 0.8242 1.6647 0.8080 1.6535 0.8080 0.8034 0.7993 1.6600 0.8235 1.6614 0.8058 0.8181 1.6601 0.8088 0.8226 1.6725 0.8132 0.7983 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6879 0.6761 0.2295 0.1356 0.1458 0.7350 0.6485 0.8033 0.1818 0.1587 0.5742 0.7956 0.7388 0.1459 0.8063 0.6916 0.1247 0.8086 0.6757 0.6270 0.7953 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 19 5 6 6 7 6 9 10 11 10 17 12 13 12 14 14 18 15 16 15 17 18 19 18 20 -0.007395053 -533.916194338048 -0.63004 0.05252 -0.57751 0.14645 -0.03947 0.10698 1.92220 -0.12977 1.79243 1.88620 4.79435 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 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5565,-.8689,-1.7876;-.2812,-1.5357,-1.1278;.2844,-.4952,-2.1261;1.2341,1.1144,.7281;-1.8434,.436,2.0694;-1.9075,.6625,1.1102;-1.6201,1.0777,-.5054;-1.2492,.2917,-1.0283;-2.0364,1.2493,2.5389;-2.3005,1.4721,-1.0531;1.2087,1.764,.0114;.266,1.8493,-.1863;.3252,-2.4644,.3077;-.3862,-2.968,.7064;.5427,-1.7674,.9533;1.8428,.3758,-2.2712;2.5837,-.2018,-2.0822;1.7466,.9488,-1.4814;.6852,-.3133,2.0242;-.2576,-.0373,2.1596;1.0843,-.4003,2.8912; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.4405027510 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 2.889e-02 Time for diagonalization 0.005 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 0.012 sec 0 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5565,-.8689,-1.7876;-.2812,-1.5357,-1.1278;.2844,-.4952,-2.1261;1.2341,1.1144,.7281;-1.8434,.436,2.0694;-1.9075,.6625,1.1102;-1.6201,1.0777,-.5054;-1.2492,.2917,-1.0283;-2.0364,1.2493,2.5389;-2.3005,1.4721,-1.0531;1.2087,1.764,.0114;.266,1.8493,-.1863;.3252,-2.4644,.3077;-.3862,-2.968,.7064;.5427,-1.7674,.9533;1.8428,.3758,-2.2712;2.5837,-.2018,-2.0822;1.7466,.9488,-1.4814;.6852,-.3133,2.0242;-.2576,-.0373,2.1596;1.0843,-.4003,2.8912; -533.96679150 392.44050275 -926.40729425 -1518.04650294 591.63920869 -1064.74577676 530.77898526 2.00600590 35.000025677368 35.000025677368 70.000051354736 -35.079897070689 -3.125694555676 -38.205591626365 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.7233 -530.4840 -530.2771 -530.0811 -529.8185 -529.6882 -529.4849 -30.8964 -30.4401 -30.2357 -30.0468 -29.8831 -29.6168 -29.2037 -16.8985 -16.4392 -16.1702 -16.0676 -15.7722 -15.5399 -15.3425 -13.5376 -13.0651 -12.4471 -12.1285 -11.9168 -11.7403 -11.1526 -10.5057 -10.3041 -10.1795 -9.8944 -9.7152 -9.4720 -9.3155 2.4813 3.7371 3.9123 4.2872 4.4414 5.7900 6.7450 7.4548 7.8773 8.4264 8.9036 9.1236 9.8010 10.3426 21.7460 22.6042 23.1591 23.4867 23.8704 24.3936 24.4385 24.8757 25.5674 25.6897 25.7349 26.2161 26.5837 27.0827 27.6035 27.8562 28.1190 28.9153 29.5443 29.7115 30.1326 30.7992 31.3658 31.4162 32.0419 32.1352 32.9018 33.4088 33.9854 34.2325 34.6581 35.4903 36.8444 37.9366 39.5544 46.3278 47.4425 47.9048 48.0756 48.1769 48.2515 48.4922 48.5279 48.6044 48.7129 48.8579 48.8940 49.0197 49.1128 49.1347 49.2260 49.3841 49.6262 49.8570 50.5635 50.8949 52.5537 52.8646 53.2509 54.1080 54.2972 54.3953 55.4664 66.7689 68.0625 68.6323 68.9278 69.6498 70.2578 70.7541 73.5826 73.7785 74.2521 74.5267 75.3459 75.6568 77.7470 686.9449 688.6985 691.3457 693.7878 694.1179 695.0238 697.0797 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.911714 0.446306 0.450646 0.434985 -0.870393 0.463798 -0.901012 0.468495 0.421086 0.427630 -0.875787 0.433470 -0.861163 0.417383 0.449375 -0.863718 0.414100 0.447945 -0.880343 0.460094 0.428815 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9117 0.5537 0.5494 0.5650 8.8704 0.5362 8.9010 0.5315 0.5789 0.5724 8.8758 0.5665 8.8612 0.5826 0.5506 8.8637 0.5859 0.5521 8.8803 0.5399 0.5712 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9117 0.4463 0.4506 0.4350 -0.8704 0.4638 -0.9010 0.4685 0.4211 0.4276 -0.8758 0.4335 -0.8612 0.4174 0.4494 -0.8637 0.4141 0.4479 -0.8803 0.4601 0.4288 1.6465 0.8240 0.8219 0.8242 1.6648 0.8081 1.6531 0.8080 0.8033 0.7994 1.6601 0.8234 1.6616 0.8058 0.8180 1.6598 0.8088 0.8227 1.6725 0.8129 0.7981 1.6465 0.8240 0.8219 0.8242 1.6648 0.8081 1.6531 0.8080 0.8033 0.7994 1.6601 0.8234 1.6616 0.8058 0.8180 1.6598 0.8088 0.8227 1.6725 0.8129 0.7981 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6878 0.6763 0.2295 0.1358 0.1458 0.7343 0.6485 0.8032 0.1820 0.1588 0.5742 0.7956 0.7392 0.1463 0.8063 0.6915 0.1247 0.8086 0.6755 0.6264 0.7951 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 19 5 6 6 7 6 9 10 11 10 17 12 13 12 14 14 18 15 16 15 17 18 19 18 20 -0.007396412 -533.916195811768 -0.63325 0.05205 -0.58120 0.14029 -0.03920 0.10109 1.91887 -0.12651 1.79236 1.88694 4.79623 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 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5563,-.8688,-1.7865;-.2804,-1.5345,-1.1263;.284,-.4947,-2.1259;1.2348,1.1115,.7291;-1.8439,.436,2.069;-1.9081,.662,1.1098;-1.6209,1.0776,-.5051;-1.2491,.2935,-1.0299;-2.0371,1.2497,2.5381;-2.3012,1.4731,-1.0526;1.2095,1.7614,.0123;.2668,1.8468,-.186;.3257,-2.4646,.3075;-.385,-2.968,.7073;.5444,-1.767,.9523;1.8421,.3758,-2.2721;2.5842,-.2007,-2.0843;1.7461,.9487,-1.4822;.6839,-.3144,2.0248;-.2582,-.0354,2.1599;1.0838,-.3989,2.8918; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.4673216889 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 2.886e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.025 sec 0 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5563,-.8688,-1.7865;-.2804,-1.5345,-1.1263;.284,-.4947,-2.1259;1.2348,1.1115,.7291;-1.8439,.436,2.069;-1.9081,.662,1.1098;-1.6209,1.0776,-.5051;-1.2491,.2935,-1.0299;-2.0371,1.2497,2.5381;-2.3012,1.4731,-1.0526;1.2095,1.7614,.0123;.2668,1.8468,-.186;.3257,-2.4646,.3075;-.385,-2.968,.7073;.5444,-1.767,.9523;1.8421,.3758,-2.2721;2.5842,-.2007,-2.0843;1.7461,.9487,-1.4822;.6839,-.3144,2.0248;-.2582,-.0354,2.1599;1.0838,-.3989,2.8918; -533.96679186 392.46732169 -926.43411354 -1518.10095130 591.66683775 -1064.74489088 530.77809903 2.00600758 35.000025575684 35.000025575684 70.000051151369 -35.079878415248 -3.125718536281 -38.205596951530 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.7241 -530.4837 -530.2765 -530.0753 -529.8215 -529.6884 -529.4829 -30.8952 -30.4389 -30.2340 -30.0432 -29.8830 -29.6172 -29.2039 -16.8971 -16.4380 -16.1711 -16.0651 -15.7756 -15.5416 -15.3436 -13.5372 -13.0660 -12.4473 -12.1239 -11.9165 -11.7401 -11.1514 -10.5032 -10.3041 -10.1794 -9.8900 -9.7172 -9.4722 -9.3160 2.4817 3.7358 3.9129 4.2902 4.4402 5.7861 6.7496 7.4537 7.8787 8.4289 8.9051 9.1258 9.8082 10.3475 21.7441 22.6034 23.1643 23.4855 23.8690 24.3892 24.4363 24.8773 25.5634 25.6890 25.7356 26.2169 26.5805 27.0797 27.6018 27.8575 28.1130 28.9160 29.5419 29.7104 30.1358 30.8006 31.3689 31.4248 32.0428 32.1410 32.9060 33.4074 33.9857 34.2361 34.6594 35.4946 36.8500 37.9352 39.5501 46.3311 47.4472 47.9055 48.0770 48.1781 48.2516 48.4937 48.5315 48.6071 48.7137 48.8616 48.8935 49.0207 49.1126 49.1388 49.2243 49.3821 49.6273 49.8572 50.5640 50.8950 52.5537 52.8689 53.2521 54.1061 54.2983 54.3940 55.4699 66.7639 68.0606 68.6355 68.9250 69.6478 70.2567 70.7706 73.5835 73.7749 74.2628 74.5245 75.3591 75.6762 77.7573 686.9467 688.7034 691.3463 693.7906 694.1191 695.0306 697.0866 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.911881 0.446381 0.450651 0.434978 -0.870355 0.463883 -0.900973 0.468535 0.421035 0.427587 -0.875813 0.433381 -0.861194 0.417418 0.449502 -0.863728 0.414147 0.447919 -0.880468 0.460148 0.428846 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9119 0.5536 0.5493 0.5650 8.8704 0.5361 8.9010 0.5315 0.5790 0.5724 8.8758 0.5666 8.8612 0.5826 0.5505 8.8637 0.5859 0.5521 8.8805 0.5399 0.5712 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9119 0.4464 0.4507 0.4350 -0.8704 0.4639 -0.9010 0.4685 0.4210 0.4276 -0.8758 0.4334 -0.8612 0.4174 0.4495 -0.8637 0.4141 0.4479 -0.8805 0.4601 0.4288 1.6463 0.8241 0.8219 0.8242 1.6649 0.8081 1.6531 0.8079 0.8033 0.7994 1.6600 0.8235 1.6617 0.8058 0.8179 1.6598 0.8088 0.8227 1.6724 0.8129 0.7981 1.6463 0.8241 0.8219 0.8242 1.6649 0.8081 1.6531 0.8079 0.8033 0.7994 1.6600 0.8235 1.6617 0.8058 0.8179 1.6598 0.8088 0.8227 1.6724 0.8129 0.7981 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6876 0.6763 0.2295 0.1359 0.1458 0.7342 0.6484 0.8032 0.1821 0.1588 0.5742 0.7957 0.7392 0.1462 0.8063 0.6915 0.1246 0.8086 0.6755 0.6262 0.7950 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 19 5 6 6 7 6 9 10 11 10 17 12 13 12 14 14 18 15 16 15 17 18 19 18 20 -0.007397525 -533.916178977766 -0.62859 0.05117 -0.57742 0.14977 -0.04108 0.10869 1.91534 -0.12534 1.79000 1.88396 4.78866 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 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5556,-.8684,-1.7855;-.2806,-1.5347,-1.126;.2846,-.495,-2.1257;1.2357,1.1102,.7305;-1.8446,.4369,2.0684;-1.9083,.6637,1.1092;-1.6207,1.0782,-.5046;-1.2491,.2943,-1.0295;-2.0375,1.2503,2.538;-2.3016,1.473,-1.0523;1.2096,1.7586,.0122;.2665,1.8455,-.1843;.327,-2.4631,.3074;-.383,-2.9685,.7059;.5451,-1.7666,.9537;1.8413,.3761,-2.2736;2.5835,-.2007,-2.0871;1.7468,.9483,-1.4832;.6835,-.3128,2.0251;-.2599,-.038,2.16;1.0825,-.3982,2.8925; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.5319555218 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 2.885e-02 Time for diagonalization 0.005 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 0 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5556,-.8684,-1.7855;-.2806,-1.5347,-1.126;.2846,-.495,-2.1257;1.2357,1.1102,.7305;-1.8446,.4369,2.0684;-1.9083,.6637,1.1092;-1.6207,1.0782,-.5046;-1.2491,.2943,-1.0295;-2.0375,1.2503,2.538;-2.3016,1.473,-1.0523;1.2096,1.7586,.0122;.2665,1.8455,-.1843;.327,-2.4631,.3074;-.383,-2.9685,.7059;.5451,-1.7666,.9537;1.8413,.3761,-2.2736;2.5835,-.2007,-2.0871;1.7468,.9483,-1.4832;.6835,-.3128,2.0251;-.2599,-.038,2.16;1.0825,-.3982,2.8925; -533.96684992 392.53195552 -926.49880544 -1518.23678365 591.73797822 -1064.74519426 530.77834435 2.00600723 35.000026075558 35.000026075558 70.000052151117 -35.079906586103 -3.125763499650 -38.205670085753 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.7253 -530.4812 -530.2777 -530.0782 -529.8147 -529.6848 -529.4744 -30.8948 -30.4388 -30.2325 -30.0422 -29.8788 -29.6115 -29.1996 -16.8959 -16.4362 -16.1695 -16.0673 -15.7716 -15.5363 -15.3430 -13.5387 -13.0638 -12.4472 -12.1241 -11.9122 -11.7359 -11.1463 -10.5040 -10.3012 -10.1784 -9.8912 -9.7127 -9.4662 -9.3108 2.4837 3.7352 3.9150 4.2899 4.4410 5.7910 6.7548 7.4567 7.8826 8.4302 8.9119 9.1293 9.8160 10.3526 21.7409 22.6056 23.1645 23.4827 23.8677 24.3874 24.4401 24.8816 25.5681 25.6877 25.7356 26.2151 26.5803 27.0831 27.5998 27.8586 28.1162 28.9181 29.5480 29.7143 30.1483 30.8050 31.3681 31.4318 32.0477 32.1416 32.9051 33.4111 33.9938 34.2360 34.6605 35.4884 36.8529 37.9351 39.5460 46.3348 47.4456 47.9064 48.0774 48.1819 48.2505 48.4965 48.5327 48.6097 48.7161 48.8606 48.8963 49.0237 49.1181 49.1404 49.2282 49.3834 49.6330 49.8620 50.5672 50.9016 52.5566 52.8696 53.2531 54.1101 54.3008 54.3966 55.4683 66.7700 68.0623 68.6408 68.9302 69.6464 70.2525 70.7833 73.5811 73.7917 74.2518 74.5318 75.3711 75.6900 77.7636 686.9508 688.7058 691.3516 693.7896 694.1225 695.0330 697.0935 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.912080 0.446443 0.450692 0.435198 -0.870509 0.463937 -0.900884 0.468649 0.421013 0.427558 -0.876171 0.433420 -0.861209 0.417417 0.449466 -0.863722 0.414075 0.448091 -0.880399 0.460220 0.428794 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9121 0.5536 0.5493 0.5648 8.8705 0.5361 8.9009 0.5314 0.5790 0.5724 8.8762 0.5666 8.8612 0.5826 0.5505 8.8637 0.5859 0.5519 8.8804 0.5398 0.5712 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9121 0.4464 0.4507 0.4352 -0.8705 0.4639 -0.9009 0.4686 0.4210 0.4276 -0.8762 0.4334 -0.8612 0.4174 0.4495 -0.8637 0.4141 0.4481 -0.8804 0.4602 0.4288 1.6460 0.8240 0.8219 0.8241 1.6647 0.8080 1.6532 0.8078 0.8033 0.7994 1.6597 0.8234 1.6616 0.8058 0.8179 1.6598 0.8088 0.8225 1.6726 0.8128 0.7982 1.6460 0.8240 0.8219 0.8241 1.6647 0.8080 1.6532 0.8078 0.8033 0.7994 1.6597 0.8234 1.6616 0.8058 0.8179 1.6598 0.8088 0.8225 1.6726 0.8128 0.7982 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6876 0.6762 0.2294 0.1359 0.1459 0.7339 0.6481 0.8032 0.1821 0.1590 0.5742 0.7957 0.7392 0.1461 0.8063 0.6915 0.1246 0.8086 0.6755 0.6262 0.7951 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 19 5 6 6 7 6 9 10 11 10 17 12 13 12 14 14 18 15 16 15 17 18 19 18 20 -0.007398762 -533.916197662163 -0.62945 0.05151 -0.57794 0.14374 -0.04015 0.10359 1.91696 -0.12552 1.79144 1.88521 4.79182 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 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5555,-.868,-1.7852;-.2798,-1.5343,-1.1257;.2844,-.4944,-2.126;1.2347,1.1074,.7308;-1.8452,.437,2.068;-1.9085,.6643,1.1089;-1.6208,1.0788,-.5046;-1.2495,.2939,-1.0282;-2.0382,1.2502,2.5379;-2.3014,1.4731,-1.0528;1.2103,1.7564,.013;.2675,1.8454,-.1836;.3284,-2.4626,.3076;-.3814,-2.9693,.7049;.5448,-1.7667,.955;1.8408,.3773,-2.2751;2.583,-.2003,-2.0912;1.7471,.9469,-1.4827;.6827,-.3135,2.0262;-.2599,-.0352,2.16;1.0813,-.3973,2.8938; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.5323057249 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 2.886e-02 Time for diagonalization 0.005 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 0 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5555,-.868,-1.7852;-.2798,-1.5343,-1.1257;.2844,-.4944,-2.126;1.2347,1.1074,.7308;-1.8452,.437,2.068;-1.9085,.6643,1.1089;-1.6208,1.0788,-.5046;-1.2495,.2939,-1.0282;-2.0382,1.2502,2.5379;-2.3014,1.4731,-1.0528;1.2103,1.7564,.013;.2675,1.8454,-.1836;.3284,-2.4626,.3076;-.3814,-2.9693,.7049;.5448,-1.7667,.955;1.8408,.3773,-2.2751;2.583,-.2003,-2.0912;1.7471,.9469,-1.4827;.6827,-.3135,2.0262;-.2599,-.0352,2.16;1.0813,-.3973,2.8938; -533.96685452 392.53230572 -926.49916025 -1518.23666258 591.73750233 -1064.74567234 530.77881781 2.00600634 35.000025176840 35.000025176840 70.000050353679 -35.079954444709 -3.125775879464 -38.205730324173 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.7249 -530.4827 -530.2778 -530.0770 -529.8149 -529.6850 -529.4759 -30.8957 -30.4395 -30.2326 -30.0425 -29.8793 -29.6119 -29.1993 -16.8967 -16.4381 -16.1691 -16.0674 -15.7715 -15.5367 -15.3423 -13.5386 -13.0650 -12.4467 -12.1238 -11.9138 -11.7350 -11.1466 -10.5029 -10.3035 -10.1792 -9.8906 -9.7127 -9.4667 -9.3114 2.4842 3.7359 3.9148 4.2909 4.4415 5.7908 6.7536 7.4587 7.8829 8.4337 8.9145 9.1297 9.8144 10.3502 21.7401 22.6045 23.1661 23.4825 23.8692 24.3872 24.4384 24.8849 25.5691 25.6886 25.7358 26.2180 26.5794 27.0840 27.5993 27.8587 28.1172 28.9201 29.5447 29.7171 30.1488 30.8041 31.3702 31.4329 32.0468 32.1413 32.9090 33.4129 33.9938 34.2341 34.6614 35.4916 36.8488 37.9313 39.5493 46.3346 47.4469 47.9050 48.0767 48.1810 48.2503 48.4968 48.5311 48.6085 48.7162 48.8609 48.8963 49.0234 49.1177 49.1421 49.2295 49.3827 49.6331 49.8620 50.5680 50.9023 52.5533 52.8674 53.2504 54.1099 54.3006 54.3962 55.4719 66.7783 68.0713 68.6473 68.9391 69.6491 70.2531 70.7789 73.5859 73.7884 74.2595 74.5356 75.3701 75.6892 77.7559 686.9494 688.7101 691.3527 693.7935 694.1273 695.0397 697.0915 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.912088 0.446408 0.450661 0.435203 -0.870435 0.463918 -0.900910 0.468638 0.420988 0.427606 -0.876156 0.433403 -0.861254 0.417405 0.449556 -0.863696 0.414063 0.448082 -0.880411 0.460171 0.428850 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9121 0.5536 0.5493 0.5648 8.8704 0.5361 8.9009 0.5314 0.5790 0.5724 8.8762 0.5666 8.8613 0.5826 0.5504 8.8637 0.5859 0.5519 8.8804 0.5398 0.5712 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9121 0.4464 0.4507 0.4352 -0.8704 0.4639 -0.9009 0.4686 0.4210 0.4276 -0.8762 0.4334 -0.8613 0.4174 0.4496 -0.8637 0.4141 0.4481 -0.8804 0.4602 0.4288 1.6460 0.8240 0.8219 0.8241 1.6648 0.8080 1.6532 0.8079 0.8033 0.7994 1.6597 0.8234 1.6616 0.8058 0.8178 1.6599 0.8088 0.8225 1.6726 0.8129 0.7981 1.6460 0.8240 0.8219 0.8241 1.6648 0.8080 1.6532 0.8079 0.8033 0.7994 1.6597 0.8234 1.6616 0.8058 0.8178 1.6599 0.8088 0.8225 1.6726 0.8129 0.7981 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.6876 0.6761 0.2293 0.1359 0.1459 0.7337 0.6480 0.8032 0.1823 0.1591 0.5742 0.7956 0.7394 0.1461 0.8063 0.6914 0.1246 0.8087 0.6754 0.6260 0.7950 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 19 5 6 6 7 6 9 10 11 10 17 12 13 12 14 14 18 15 16 15 17 18 19 18 20 -0.007399058 -533.916198436304 -0.63042 0.05153 -0.57889 0.14382 -0.03994 0.10388 1.91537 -0.12514 1.79023 1.88436 4.78967 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 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5555,-.868,-1.7852;-.2798,-1.5343,-1.1257;.2844,-.4944,-2.126;1.2347,1.1074,.7308;-1.8452,.437,2.068;-1.9085,.6643,1.1089;-1.6208,1.0788,-.5046;-1.2495,.2939,-1.0282;-2.0382,1.2502,2.5379;-2.3014,1.4731,-1.0528;1.2103,1.7564,.013;.2675,1.8454,-.1836;.3284,-2.4626,.3076;-.3814,-2.9693,.7049;.5448,-1.7667,.955;1.8408,.3773,-2.2751;2.583,-.2003,-2.0912;1.7471,.9469,-1.4827;.6827,-.3135,2.0262;-.2599,-.0352,2.16;1.0813,-.3973,2.8938; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.5323057249 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 2.886e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.026 sec 0 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5555,-.868,-1.7852;-.2798,-1.5343,-1.1257;.2844,-.4944,-2.126;1.2347,1.1074,.7308;-1.8452,.437,2.068;-1.9085,.6643,1.1089;-1.6208,1.0788,-.5046;-1.2495,.2939,-1.0282;-2.0382,1.2502,2.5379;-2.3014,1.4731,-1.0528;1.2103,1.7564,.013;.2675,1.8454,-.1836;.3284,-2.4626,.3076;-.3814,-2.9693,.7049;.5448,-1.7667,.955;1.8408,.3773,-2.2751;2.583,-.2003,-2.0912;1.7471,.9469,-1.4827;.6827,-.3135,2.0262;-.2599,-.0352,2.16;1.0813,-.3973,2.8938; 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